USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 12 SER OG : rot 180:sc= 0.503 USER MOD Set 1.2: B 3 ASN : amide:sc= 0.561 X(o=1.1,f=0.75) USER MOD Single : A 5 GLN : amide:sc= 0.724 K(o=0.72,f=0) USER MOD Single : A 8 THR OG1 : rot -163:sc= 0.244 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.655 K(o=0.65,f=-4!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0348 K(o=-0.035,f=-1.1) USER MOD Single : B 1 PHE N :NH3+ 147:sc= 0.00958 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.774 K(o=0.77,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.576 X(o=-0.58,f=-0.53) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.138 -0.581 -4.479 1.00 0.00 N ATOM 11 CA ILE A 2 -0.361 0.546 -5.048 1.00 0.00 C ATOM 12 C ILE A 2 -0.666 1.909 -4.401 1.00 0.00 C ATOM 13 O ILE A 2 0.242 2.714 -4.184 1.00 0.00 O ATOM 14 CB ILE A 2 -0.532 0.578 -6.587 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.349 1.689 -7.196 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.004 0.704 -7.036 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.337 1.757 -8.725 1.00 0.00 C ATOM 0 HA ILE A 2 0.687 0.362 -4.810 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.196 -0.387 -6.968 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.020 2.650 -6.802 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.376 1.542 -6.862 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.052 0.721 -8.125 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.573 -0.147 -6.661 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.427 1.627 -6.640 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.985 2.568 -9.058 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.697 0.813 -9.134 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.680 1.939 -9.073 1.00 0.00 H new ATOM 29 N VAL A 3 -1.922 2.161 -4.027 1.00 0.00 N ATOM 30 CA VAL A 3 -2.348 3.379 -3.307 1.00 0.00 C ATOM 31 C VAL A 3 -1.571 3.585 -1.995 1.00 0.00 C ATOM 32 O VAL A 3 -1.144 4.696 -1.688 1.00 0.00 O ATOM 33 CB VAL A 3 -3.885 3.361 -3.120 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.438 2.083 -2.474 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.378 4.552 -2.302 1.00 0.00 C ATOM 0 H VAL A 3 -2.691 1.518 -4.216 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.100 4.252 -3.911 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.263 3.411 -4.141 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.521 2.161 -2.383 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.187 1.223 -3.095 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.999 1.956 -1.484 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.462 4.498 -2.197 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.916 4.532 -1.315 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.109 5.478 -2.810 1.00 0.00 H new ATOM 45 N GLU A 4 -1.277 2.505 -1.275 1.00 0.00 N ATOM 46 CA GLU A 4 -0.489 2.496 -0.027 1.00 0.00 C ATOM 47 C GLU A 4 1.034 2.602 -0.241 1.00 0.00 C ATOM 48 O GLU A 4 1.789 2.679 0.732 1.00 0.00 O ATOM 49 CB GLU A 4 -0.838 1.246 0.793 1.00 0.00 C ATOM 50 CG GLU A 4 -2.309 1.235 1.221 1.00 0.00 C ATOM 51 CD GLU A 4 -2.724 -0.163 1.713 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.828 -1.088 0.869 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.946 -0.348 2.935 1.00 0.00 O1- ATOM 0 H GLU A 4 -1.589 1.573 -1.548 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.765 3.397 0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.625 0.354 0.204 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.202 1.203 1.677 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.467 1.966 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.939 1.532 0.382 1.00 0.00 H new ATOM 60 N GLN A 5 1.491 2.629 -1.497 1.00 0.00 N ATOM 61 CA GLN A 5 2.874 2.926 -1.887 1.00 0.00 C ATOM 62 C GLN A 5 3.025 4.332 -2.498 1.00 0.00 C ATOM 63 O GLN A 5 4.100 4.919 -2.363 1.00 0.00 O ATOM 64 CB GLN A 5 3.359 1.819 -2.845 1.00 0.00 C ATOM 65 CG GLN A 5 4.805 1.959 -3.362 1.00 0.00 C ATOM 66 CD GLN A 5 5.859 1.931 -2.254 1.00 0.00 C ATOM 67 OE1 GLN A 5 6.439 0.902 -1.933 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.154 3.052 -1.629 1.00 0.00 N ATOM 0 H GLN A 5 0.888 2.438 -2.298 1.00 0.00 H new ATOM 0 HA GLN A 5 3.502 2.935 -0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.267 0.860 -2.336 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.688 1.790 -3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.009 1.153 -4.066 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.895 2.895 -3.914 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.680 3.918 -1.884 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.857 3.054 -0.890 1.00 0.00 H new ATOM 77 N CYS A 6 1.991 4.865 -3.166 1.00 0.00 N ATOM 78 CA CYS A 6 2.112 6.067 -4.007 1.00 0.00 C ATOM 79 C CYS A 6 1.129 7.223 -3.706 1.00 0.00 C ATOM 80 O CYS A 6 1.348 8.330 -4.205 1.00 0.00 O ATOM 81 CB CYS A 6 2.057 5.654 -5.483 1.00 0.00 C ATOM 82 SG CYS A 6 3.104 6.686 -6.549 1.00 0.00 S ATOM 0 H CYS A 6 1.048 4.476 -3.139 1.00 0.00 H new ATOM 0 HA CYS A 6 3.079 6.502 -3.755 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.368 4.614 -5.575 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.026 5.710 -5.832 1.00 0.00 H new ATOM 87 N CYS A 7 0.078 7.011 -2.897 1.00 0.00 N ATOM 88 CA CYS A 7 -0.812 8.094 -2.434 1.00 0.00 C ATOM 89 C CYS A 7 -0.505 8.518 -0.984 1.00 0.00 C ATOM 90 O CYS A 7 -0.667 9.683 -0.613 1.00 0.00 O ATOM 91 CB CYS A 7 -2.270 7.647 -2.593 1.00 0.00 C ATOM 92 SG CYS A 7 -3.505 8.921 -2.217 1.00 0.00 S ATOM 0 H CYS A 7 -0.180 6.089 -2.545 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.637 8.976 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.421 7.307 -3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.445 6.789 -1.943 1.00 0.00 H new ATOM 97 N THR A 8 -0.024 7.579 -0.168 1.00 0.00 N ATOM 98 CA THR A 8 0.430 7.788 1.219 1.00 0.00 C ATOM 99 C THR A 8 1.746 8.574 1.291 1.00 0.00 C ATOM 100 O THR A 8 1.912 9.448 2.146 1.00 0.00 O ATOM 101 CB THR A 8 0.631 6.421 1.893 1.00 0.00 C ATOM 102 OG1 THR A 8 1.449 5.613 1.071 1.00 0.00 O ATOM 103 CG2 THR A 8 -0.696 5.682 2.061 1.00 0.00 C ATOM 0 H THR A 8 0.066 6.607 -0.463 1.00 0.00 H new ATOM 0 HA THR A 8 -0.335 8.371 1.731 1.00 0.00 H new ATOM 0 HB THR A 8 1.082 6.599 2.869 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.362 4.676 1.344 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.518 4.719 2.541 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.368 6.277 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.150 5.522 1.083 1.00 0.00 H new ATOM 111 N SER A 9 2.651 8.285 0.352 1.00 0.00 N ATOM 112 CA SER A 9 3.965 8.901 0.134 1.00 0.00 C ATOM 113 C SER A 9 4.284 8.925 -1.368 1.00 0.00 C ATOM 114 O SER A 9 3.623 8.247 -2.157 1.00 0.00 O ATOM 115 CB SER A 9 5.057 8.096 0.858 1.00 0.00 C ATOM 116 OG SER A 9 4.896 8.148 2.269 1.00 0.00 O ATOM 0 H SER A 9 2.469 7.552 -0.334 1.00 0.00 H new ATOM 0 HA SER A 9 3.940 9.917 0.527 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.026 7.058 0.526 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.038 8.488 0.588 1.00 0.00 H new ATOM 0 HG SER A 9 5.605 7.625 2.699 1.00 0.00 H new ATOM 122 N ILE A 10 5.322 9.659 -1.775 1.00 0.00 N ATOM 123 CA ILE A 10 5.841 9.641 -3.155 1.00 0.00 C ATOM 124 C ILE A 10 6.330 8.229 -3.526 1.00 0.00 C ATOM 125 O ILE A 10 6.989 7.569 -2.715 1.00 0.00 O ATOM 126 CB ILE A 10 6.972 10.690 -3.311 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.406 12.106 -3.067 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.644 10.611 -4.692 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.414 13.258 -3.157 1.00 0.00 C ATOM 0 H ILE A 10 5.833 10.289 -1.156 1.00 0.00 H new ATOM 0 HA ILE A 10 5.037 9.905 -3.842 1.00 0.00 H new ATOM 0 HB ILE A 10 7.738 10.470 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.611 12.288 -3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.948 12.127 -2.078 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.430 11.363 -4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.077 9.620 -4.830 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.901 10.793 -5.469 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.904 14.203 -2.968 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.198 13.114 -2.414 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.857 13.277 -4.153 1.00 0.00 H new ATOM 141 N CYS A 11 6.076 7.796 -4.767 1.00 0.00 N ATOM 142 CA CYS A 11 6.744 6.642 -5.377 1.00 0.00 C ATOM 143 C CYS A 11 7.473 7.018 -6.680 1.00 0.00 C ATOM 144 O CYS A 11 7.099 7.972 -7.370 1.00 0.00 O ATOM 145 CB CYS A 11 5.768 5.466 -5.558 1.00 0.00 C ATOM 146 SG CYS A 11 4.676 5.472 -7.011 1.00 0.00 S ATOM 0 H CYS A 11 5.394 8.242 -5.381 1.00 0.00 H new ATOM 0 HA CYS A 11 7.519 6.306 -4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.355 4.548 -5.586 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.139 5.415 -4.669 1.00 0.00 H new ATOM 151 N SER A 12 8.515 6.255 -7.019 1.00 0.00 N ATOM 152 CA SER A 12 9.234 6.350 -8.298 1.00 0.00 C ATOM 153 C SER A 12 8.646 5.375 -9.319 1.00 0.00 C ATOM 154 O SER A 12 8.078 4.344 -8.941 1.00 0.00 O ATOM 155 CB SER A 12 10.731 6.076 -8.110 1.00 0.00 C ATOM 156 OG SER A 12 11.307 6.993 -7.194 1.00 0.00 O ATOM 0 H SER A 12 8.893 5.537 -6.400 1.00 0.00 H new ATOM 0 HA SER A 12 9.115 7.367 -8.673 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.875 5.058 -7.749 1.00 0.00 H new ATOM 0 HB3 SER A 12 11.241 6.148 -9.071 1.00 0.00 H new ATOM 0 HG SER A 12 12.261 6.796 -7.090 1.00 0.00 H new ATOM 162 N LEU A 13 8.827 5.638 -10.619 1.00 0.00 N ATOM 163 CA LEU A 13 8.269 4.781 -11.676 1.00 0.00 C ATOM 164 C LEU A 13 8.759 3.331 -11.580 1.00 0.00 C ATOM 165 O LEU A 13 7.999 2.412 -11.852 1.00 0.00 O ATOM 166 CB LEU A 13 8.489 5.418 -13.058 1.00 0.00 C ATOM 167 CG LEU A 13 9.882 5.256 -13.701 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.004 3.976 -14.536 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.121 6.421 -14.656 1.00 0.00 C ATOM 0 H LEU A 13 9.356 6.438 -10.966 1.00 0.00 H new ATOM 0 HA LEU A 13 7.191 4.715 -11.526 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.751 5.000 -13.743 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.278 6.484 -12.975 1.00 0.00 H new ATOM 0 HG LEU A 13 10.604 5.219 -12.885 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.005 3.915 -14.964 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.828 3.109 -13.900 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.267 3.993 -15.339 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.103 6.318 -15.117 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.354 6.419 -15.431 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.076 7.359 -14.103 1.00 0.00 H new ATOM 181 N TYR A 14 9.986 3.121 -11.102 1.00 0.00 N ATOM 182 CA TYR A 14 10.595 1.800 -10.906 1.00 0.00 C ATOM 183 C TYR A 14 9.894 0.947 -9.829 1.00 0.00 C ATOM 184 O TYR A 14 9.947 -0.282 -9.878 1.00 0.00 O ATOM 185 CB TYR A 14 12.074 2.015 -10.556 1.00 0.00 C ATOM 186 CG TYR A 14 12.805 2.941 -11.517 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.022 2.542 -12.850 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.211 4.223 -11.093 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.653 3.417 -13.757 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.836 5.101 -11.998 1.00 0.00 C ATOM 191 CZ TYR A 14 14.060 4.701 -13.334 1.00 0.00 C ATOM 192 OH TYR A 14 14.664 5.557 -14.204 1.00 0.00 O ATOM 0 H TYR A 14 10.604 3.886 -10.832 1.00 0.00 H new ATOM 0 HA TYR A 14 10.485 1.232 -11.830 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.143 2.425 -9.548 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.579 1.049 -10.543 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.704 1.563 -13.178 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.042 4.532 -10.072 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.825 3.105 -14.776 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.145 6.083 -11.670 1.00 0.00 H new ATOM 0 HH TYR A 14 14.876 6.396 -13.744 1.00 0.00 H new ATOM 202 N GLN A 15 9.202 1.588 -8.878 1.00 0.00 N ATOM 203 CA GLN A 15 8.330 0.942 -7.886 1.00 0.00 C ATOM 204 C GLN A 15 6.926 0.727 -8.448 1.00 0.00 C ATOM 205 O GLN A 15 6.339 -0.339 -8.273 1.00 0.00 O ATOM 206 CB GLN A 15 8.235 1.814 -6.620 1.00 0.00 C ATOM 207 CG GLN A 15 9.577 2.214 -5.998 1.00 0.00 C ATOM 208 CD GLN A 15 9.316 3.142 -4.820 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.338 4.360 -4.943 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.971 2.612 -3.669 1.00 0.00 N ATOM 0 H GLN A 15 9.234 2.602 -8.774 1.00 0.00 H new ATOM 0 HA GLN A 15 8.764 -0.027 -7.639 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.682 2.721 -6.864 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.652 1.277 -5.872 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.118 1.328 -5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.203 2.712 -6.739 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.951 1.598 -3.560 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.723 3.214 -2.884 1.00 0.00 H new ATOM 219 N LEU A 16 6.399 1.718 -9.168 1.00 0.00 N ATOM 220 CA LEU A 16 5.083 1.662 -9.797 1.00 0.00 C ATOM 221 C LEU A 16 5.047 0.620 -10.953 1.00 0.00 C ATOM 222 O LEU A 16 4.028 -0.030 -11.180 1.00 0.00 O ATOM 223 CB LEU A 16 4.667 3.127 -10.080 1.00 0.00 C ATOM 224 CG LEU A 16 4.122 3.481 -11.458 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.678 3.033 -11.656 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.115 5.000 -11.664 1.00 0.00 C ATOM 0 H LEU A 16 6.886 2.599 -9.332 1.00 0.00 H new ATOM 0 HA LEU A 16 4.297 1.256 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.911 3.404 -9.345 1.00 0.00 H new ATOM 0 HB3 LEU A 16 5.536 3.758 -9.896 1.00 0.00 H new ATOM 0 HG LEU A 16 4.776 2.969 -12.163 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.344 3.312 -12.655 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.614 1.951 -11.541 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.042 3.515 -10.913 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.722 5.231 -12.654 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.486 5.467 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.132 5.383 -11.578 1.00 0.00 H new ATOM 238 N GLU A 17 6.187 0.323 -11.585 1.00 0.00 N ATOM 239 CA GLU A 17 6.375 -0.807 -12.512 1.00 0.00 C ATOM 240 C GLU A 17 6.233 -2.195 -11.858 1.00 0.00 C ATOM 241 O GLU A 17 5.926 -3.154 -12.568 1.00 0.00 O ATOM 242 CB GLU A 17 7.754 -0.727 -13.193 1.00 0.00 C ATOM 243 CG GLU A 17 7.789 0.219 -14.399 1.00 0.00 C ATOM 244 CD GLU A 17 9.126 0.098 -15.161 1.00 0.00 C ATOM 245 OE1 GLU A 17 10.208 0.272 -14.551 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.104 -0.190 -16.384 1.00 0.00 O1- ATOM 0 H GLU A 17 7.034 0.878 -11.464 1.00 0.00 H new ATOM 0 HA GLU A 17 5.570 -0.709 -13.240 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.492 -0.398 -12.462 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.049 -1.725 -13.516 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.962 -0.012 -15.070 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.650 1.247 -14.063 1.00 0.00 H new ATOM 253 N ASN A 18 6.376 -2.345 -10.533 1.00 0.00 N ATOM 254 CA ASN A 18 6.146 -3.640 -9.869 1.00 0.00 C ATOM 255 C ASN A 18 4.682 -4.099 -10.017 1.00 0.00 C ATOM 256 O ASN A 18 4.403 -5.300 -10.066 1.00 0.00 O ATOM 257 CB ASN A 18 6.543 -3.562 -8.383 1.00 0.00 C ATOM 258 CG ASN A 18 8.026 -3.325 -8.140 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.888 -3.610 -8.961 1.00 0.00 O ATOM 260 ND2 ASN A 18 8.383 -2.837 -6.972 1.00 0.00 N ATOM 0 H ASN A 18 6.648 -1.591 -9.902 1.00 0.00 H new ATOM 0 HA ASN A 18 6.775 -4.382 -10.360 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.977 -2.759 -7.910 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.251 -4.490 -7.892 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.371 -2.699 -6.757 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.672 -2.596 -6.281 1.00 0.00 H new ATOM 267 N TYR A 19 3.755 -3.145 -10.151 1.00 0.00 N ATOM 268 CA TYR A 19 2.331 -3.405 -10.420 1.00 0.00 C ATOM 269 C TYR A 19 2.022 -3.687 -11.905 1.00 0.00 C ATOM 270 O TYR A 19 0.989 -4.285 -12.214 1.00 0.00 O ATOM 271 CB TYR A 19 1.490 -2.246 -9.866 1.00 0.00 C ATOM 272 CG TYR A 19 1.843 -1.903 -8.429 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.479 -2.770 -7.381 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.598 -0.750 -8.155 1.00 0.00 C ATOM 275 CE1 TYR A 19 1.884 -2.488 -6.062 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.012 -0.467 -6.842 1.00 0.00 C ATOM 277 CZ TYR A 19 2.664 -1.341 -5.791 1.00 0.00 C ATOM 278 OH TYR A 19 3.062 -1.066 -4.519 1.00 0.00 O ATOM 0 H TYR A 19 3.974 -2.152 -10.075 1.00 0.00 H new ATOM 0 HA TYR A 19 2.061 -4.327 -9.904 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.635 -1.365 -10.492 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.434 -2.508 -9.924 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.890 -3.651 -7.589 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.862 -0.077 -8.958 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.598 -3.149 -5.257 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.596 0.418 -6.638 1.00 0.00 H new ATOM 0 HH TYR A 19 4.026 -0.890 -4.509 1.00 0.00 H new ATOM 288 N CYS A 20 2.926 -3.320 -12.823 1.00 0.00 N ATOM 289 CA CYS A 20 2.915 -3.767 -14.222 1.00 0.00 C ATOM 290 C CYS A 20 3.456 -5.207 -14.358 1.00 0.00 C ATOM 291 O CYS A 20 2.857 -6.038 -15.044 1.00 0.00 O ATOM 292 CB CYS A 20 3.745 -2.782 -15.059 1.00 0.00 C ATOM 293 SG CYS A 20 3.891 -3.167 -16.826 1.00 0.00 S ATOM 0 H CYS A 20 3.701 -2.692 -12.610 1.00 0.00 H new ATOM 0 HA CYS A 20 1.888 -3.782 -14.587 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.305 -1.790 -14.959 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.748 -2.730 -14.635 1.00 0.00 H new ATOM 298 N ASN A 21 4.570 -5.513 -13.677 1.00 0.00 N ATOM 299 CA ASN A 21 5.218 -6.828 -13.663 1.00 0.00 C ATOM 300 C ASN A 21 5.829 -7.138 -12.282 1.00 0.00 C ATOM 301 O ASN A 21 6.879 -6.597 -11.904 1.00 0.00 O ATOM 302 CB ASN A 21 6.261 -6.869 -14.802 1.00 0.00 C ATOM 303 CG ASN A 21 6.950 -8.220 -14.955 1.00 0.00 C ATOM 304 OD1 ASN A 21 6.621 -9.210 -14.314 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.929 -8.309 -15.827 1.00 0.00 N ATOM 0 H ASN A 21 5.059 -4.827 -13.102 1.00 0.00 H new ATOM 0 HA ASN A 21 4.481 -7.612 -13.838 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.770 -6.613 -15.741 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.016 -6.105 -14.618 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.409 -9.198 -15.966 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.209 -7.489 -16.365 1.00 0.00 H new ATOM 313 N PHE B 1 8.587 11.029 -17.161 1.00 0.00 N ATOM 314 CA PHE B 1 8.097 10.923 -15.785 1.00 0.00 C ATOM 315 C PHE B 1 8.781 11.938 -14.849 1.00 0.00 C ATOM 316 O PHE B 1 9.939 12.314 -15.059 1.00 0.00 O ATOM 317 CB PHE B 1 8.321 9.488 -15.278 1.00 0.00 C ATOM 318 CG PHE B 1 7.497 9.086 -14.064 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.995 9.282 -12.759 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.241 8.474 -14.241 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.234 8.884 -11.644 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.485 8.069 -13.126 1.00 0.00 C ATOM 323 CZ PHE B 1 5.978 8.279 -11.827 1.00 0.00 C ATOM 0 H1 PHE B 1 8.580 10.089 -17.605 1.00 0.00 H new ATOM 0 H2 PHE B 1 7.972 11.671 -17.700 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.558 11.402 -17.156 1.00 0.00 H new ATOM 0 HA PHE B 1 7.032 11.155 -15.782 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.100 8.796 -16.090 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.377 9.368 -15.035 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.963 9.739 -12.615 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.856 8.315 -15.238 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.615 9.044 -10.646 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.525 7.596 -13.269 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.393 7.976 -10.971 1.00 0.00 H new ATOM 333 N VAL B 2 8.086 12.339 -13.781 1.00 0.00 N ATOM 334 CA VAL B 2 8.656 13.073 -12.636 1.00 0.00 C ATOM 335 C VAL B 2 7.928 12.713 -11.359 1.00 0.00 C ATOM 336 O VAL B 2 6.701 12.552 -11.360 1.00 0.00 O ATOM 337 CB VAL B 2 8.649 14.589 -12.855 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.264 15.205 -13.100 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.352 15.369 -11.737 1.00 0.00 C ATOM 0 H VAL B 2 7.087 12.160 -13.681 1.00 0.00 H new ATOM 0 HA VAL B 2 9.699 12.769 -12.546 1.00 0.00 H new ATOM 0 HB VAL B 2 9.218 14.693 -13.779 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.364 16.281 -13.243 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.820 14.760 -13.991 1.00 0.00 H new ATOM 0 HG13 VAL B 2 6.623 15.012 -12.240 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.310 16.436 -11.956 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.853 15.173 -10.788 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.393 15.053 -11.672 1.00 0.00 H new ATOM 349 N ASN B 3 8.680 12.579 -10.266 1.00 0.00 N ATOM 350 CA ASN B 3 8.088 12.070 -9.045 1.00 0.00 C ATOM 351 C ASN B 3 7.082 13.035 -8.410 1.00 0.00 C ATOM 352 O ASN B 3 7.267 14.255 -8.385 1.00 0.00 O ATOM 353 CB ASN B 3 9.121 11.641 -7.997 1.00 0.00 C ATOM 354 CG ASN B 3 9.862 10.345 -8.303 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.817 9.791 -9.393 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.569 9.819 -7.331 1.00 0.00 N ATOM 0 H ASN B 3 9.672 12.810 -10.207 1.00 0.00 H new ATOM 0 HA ASN B 3 7.548 11.180 -9.369 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.853 12.441 -7.884 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.616 11.533 -7.037 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.080 8.950 -7.485 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.608 10.279 -6.422 1.00 0.00 H new ATOM 363 N GLN B 4 6.026 12.438 -7.865 1.00 0.00 N ATOM 364 CA GLN B 4 4.905 13.064 -7.187 1.00 0.00 C ATOM 365 C GLN B 4 4.106 11.960 -6.473 1.00 0.00 C ATOM 366 O GLN B 4 4.320 10.763 -6.686 1.00 0.00 O ATOM 367 CB GLN B 4 4.046 13.837 -8.212 1.00 0.00 C ATOM 368 CG GLN B 4 3.427 12.968 -9.322 1.00 0.00 C ATOM 369 CD GLN B 4 3.141 13.775 -10.586 1.00 0.00 C ATOM 370 OE1 GLN B 4 2.090 14.382 -10.750 1.00 0.00 O ATOM 371 NE2 GLN B 4 4.065 13.827 -11.523 1.00 0.00 N ATOM 0 H GLN B 4 5.929 11.423 -7.890 1.00 0.00 H new ATOM 0 HA GLN B 4 5.243 13.787 -6.444 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.243 14.348 -7.680 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.663 14.607 -8.675 1.00 0.00 H new ATOM 0 HG2 GLN B 4 4.104 12.148 -9.561 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.501 12.522 -8.959 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.945 13.326 -11.400 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.901 14.368 -12.372 1.00 0.00 H new ATOM 380 N HIS B 5 3.163 12.368 -5.639 1.00 0.00 N ATOM 381 CA HIS B 5 2.091 11.507 -5.126 1.00 0.00 C ATOM 382 C HIS B 5 1.022 11.296 -6.216 1.00 0.00 C ATOM 383 O HIS B 5 0.536 12.273 -6.792 1.00 0.00 O ATOM 384 CB HIS B 5 1.453 12.140 -3.878 1.00 0.00 C ATOM 385 CG HIS B 5 2.398 12.510 -2.756 1.00 0.00 C ATOM 386 ND1 HIS B 5 2.407 11.944 -1.477 1.00 0.00 N ATOM 387 CD2 HIS B 5 3.295 13.541 -2.782 1.00 0.00 C ATOM 388 CE1 HIS B 5 3.304 12.649 -0.765 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.844 13.619 -1.522 1.00 0.00 N ATOM 0 H HIS B 5 3.114 13.325 -5.288 1.00 0.00 H new ATOM 0 HA HIS B 5 2.515 10.541 -4.851 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.919 13.039 -4.186 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.710 11.446 -3.485 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.528 14.172 -3.627 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.555 12.462 0.269 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.541 14.297 -1.215 1.00 0.00 H new ATOM 397 N LEU B 6 0.631 10.048 -6.490 1.00 0.00 N ATOM 398 CA LEU B 6 -0.470 9.680 -7.388 1.00 0.00 C ATOM 399 C LEU B 6 -1.582 8.961 -6.610 1.00 0.00 C ATOM 400 O LEU B 6 -1.301 8.139 -5.738 1.00 0.00 O ATOM 401 CB LEU B 6 0.040 8.772 -8.521 1.00 0.00 C ATOM 402 CG LEU B 6 0.894 9.374 -9.643 1.00 0.00 C ATOM 403 CD1 LEU B 6 0.314 10.661 -10.229 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.356 9.581 -9.255 1.00 0.00 C ATOM 0 H LEU B 6 1.089 9.235 -6.078 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.875 10.595 -7.821 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.620 7.972 -8.062 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.830 8.309 -8.985 1.00 0.00 H new ATOM 0 HG LEU B 6 0.867 8.615 -10.425 1.00 0.00 H new ATOM 0 HD11 LEU B 6 0.970 11.030 -11.017 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.673 10.459 -10.644 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.231 11.413 -9.444 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.899 10.010 -10.097 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.414 10.259 -8.403 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.801 8.623 -8.987 1.00 0.00 H new ATOM 416 N CYS B 7 -2.846 9.229 -6.948 1.00 0.00 N ATOM 417 CA CYS B 7 -4.003 8.655 -6.245 1.00 0.00 C ATOM 418 C CYS B 7 -5.232 8.478 -7.156 1.00 0.00 C ATOM 419 O CYS B 7 -5.371 9.180 -8.160 1.00 0.00 O ATOM 420 CB CYS B 7 -4.338 9.543 -5.038 1.00 0.00 C ATOM 421 SG CYS B 7 -4.975 8.642 -3.600 1.00 0.00 S ATOM 0 H CYS B 7 -3.099 9.850 -7.717 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.734 7.653 -5.912 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.441 10.087 -4.742 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.076 10.286 -5.342 1.00 0.00 H new ATOM 426 N GLY B 8 -6.135 7.554 -6.808 1.00 0.00 N ATOM 427 CA GLY B 8 -7.411 7.339 -7.507 1.00 0.00 C ATOM 428 C GLY B 8 -7.254 7.100 -9.014 1.00 0.00 C ATOM 429 O GLY B 8 -6.382 6.346 -9.451 1.00 0.00 O ATOM 0 H GLY B 8 -5.999 6.922 -6.019 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.919 6.483 -7.063 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.052 8.206 -7.350 1.00 0.00 H new ATOM 433 N SER B 9 -8.072 7.779 -9.823 1.00 0.00 N ATOM 434 CA SER B 9 -8.022 7.707 -11.293 1.00 0.00 C ATOM 435 C SER B 9 -6.646 8.081 -11.864 1.00 0.00 C ATOM 436 O SER B 9 -6.185 7.445 -12.810 1.00 0.00 O ATOM 437 CB SER B 9 -9.079 8.637 -11.902 1.00 0.00 C ATOM 438 OG SER B 9 -10.369 8.367 -11.370 1.00 0.00 O ATOM 0 H SER B 9 -8.799 8.404 -9.474 1.00 0.00 H new ATOM 0 HA SER B 9 -8.222 6.669 -11.558 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.811 9.675 -11.704 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.096 8.513 -12.985 1.00 0.00 H new ATOM 0 HG SER B 9 -11.023 8.975 -11.774 1.00 0.00 H new ATOM 444 N HIS B 10 -5.942 9.046 -11.258 1.00 0.00 N ATOM 445 CA HIS B 10 -4.594 9.457 -11.684 1.00 0.00 C ATOM 446 C HIS B 10 -3.544 8.361 -11.459 1.00 0.00 C ATOM 447 O HIS B 10 -2.582 8.272 -12.219 1.00 0.00 O ATOM 448 CB HIS B 10 -4.186 10.749 -10.956 1.00 0.00 C ATOM 449 CG HIS B 10 -5.155 11.897 -11.128 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.654 12.697 -10.095 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.698 12.319 -12.308 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.484 13.580 -10.677 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.529 13.374 -12.004 1.00 0.00 N ATOM 0 H HIS B 10 -6.292 9.567 -10.454 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.634 9.638 -12.758 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.081 10.534 -9.892 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.206 11.060 -11.316 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.512 11.906 -13.288 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -7.036 14.346 -10.153 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.084 13.908 -12.672 1.00 0.00 H new ATOM 461 N LEU B 11 -3.739 7.494 -10.460 1.00 0.00 N ATOM 462 CA LEU B 11 -2.876 6.338 -10.195 1.00 0.00 C ATOM 463 C LEU B 11 -3.141 5.180 -11.172 1.00 0.00 C ATOM 464 O LEU B 11 -2.198 4.532 -11.630 1.00 0.00 O ATOM 465 CB LEU B 11 -3.077 5.926 -8.726 1.00 0.00 C ATOM 466 CG LEU B 11 -2.114 4.857 -8.191 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.659 5.322 -8.223 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.481 4.584 -6.732 1.00 0.00 C ATOM 0 H LEU B 11 -4.514 7.577 -9.802 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.833 6.610 -10.357 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.983 6.816 -8.103 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.097 5.560 -8.608 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.205 3.972 -8.820 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.016 4.532 -7.835 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.373 5.551 -9.249 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.549 6.215 -7.607 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.812 3.826 -6.324 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.384 5.503 -6.154 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.510 4.228 -6.676 1.00 0.00 H new ATOM 480 N VAL B 12 -4.405 4.967 -11.553 1.00 0.00 N ATOM 481 CA VAL B 12 -4.787 4.022 -12.619 1.00 0.00 C ATOM 482 C VAL B 12 -4.225 4.481 -13.971 1.00 0.00 C ATOM 483 O VAL B 12 -3.659 3.677 -14.711 1.00 0.00 O ATOM 484 CB VAL B 12 -6.318 3.833 -12.681 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.740 2.869 -13.798 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.853 3.263 -11.361 1.00 0.00 C ATOM 0 H VAL B 12 -5.200 5.446 -11.130 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.352 3.051 -12.383 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.733 4.822 -12.876 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.825 2.769 -13.801 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -6.409 3.260 -14.760 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.286 1.893 -13.627 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.934 3.139 -11.430 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.388 2.296 -11.167 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.618 3.948 -10.547 1.00 0.00 H new ATOM 496 N GLU B 13 -4.288 5.782 -14.269 1.00 0.00 N ATOM 497 CA GLU B 13 -3.657 6.366 -15.460 1.00 0.00 C ATOM 498 C GLU B 13 -2.126 6.244 -15.419 1.00 0.00 C ATOM 499 O GLU B 13 -1.526 5.862 -16.419 1.00 0.00 O ATOM 500 CB GLU B 13 -4.070 7.835 -15.632 1.00 0.00 C ATOM 501 CG GLU B 13 -5.511 7.981 -16.139 1.00 0.00 C ATOM 502 CD GLU B 13 -5.881 9.465 -16.322 1.00 0.00 C ATOM 503 OE1 GLU B 13 -6.227 10.141 -15.323 1.00 0.00 O ATOM 504 OE2 GLU B 13 -5.832 9.969 -17.472 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.779 6.463 -13.690 1.00 0.00 H new ATOM 0 HA GLU B 13 -4.010 5.797 -16.320 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.969 8.352 -14.678 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.390 8.321 -16.332 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.622 7.455 -17.087 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.198 7.515 -15.433 1.00 0.00 H new ATOM 511 N ALA B 14 -1.481 6.489 -14.273 1.00 0.00 N ATOM 512 CA ALA B 14 -0.028 6.363 -14.136 1.00 0.00 C ATOM 513 C ALA B 14 0.479 4.933 -14.406 1.00 0.00 C ATOM 514 O ALA B 14 1.510 4.764 -15.065 1.00 0.00 O ATOM 515 CB ALA B 14 0.380 6.849 -12.742 1.00 0.00 C ATOM 0 H ALA B 14 -1.952 6.780 -13.416 1.00 0.00 H new ATOM 0 HA ALA B 14 0.442 6.985 -14.897 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.460 6.760 -12.627 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.087 7.892 -12.620 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -0.116 6.241 -11.985 1.00 0.00 H new ATOM 521 N LEU B 15 -0.253 3.899 -13.964 1.00 0.00 N ATOM 522 CA LEU B 15 0.136 2.505 -14.206 1.00 0.00 C ATOM 523 C LEU B 15 -0.208 2.032 -15.624 1.00 0.00 C ATOM 524 O LEU B 15 0.550 1.260 -16.205 1.00 0.00 O ATOM 525 CB LEU B 15 -0.316 1.588 -13.051 1.00 0.00 C ATOM 526 CG LEU B 15 -1.809 1.235 -12.923 1.00 0.00 C ATOM 527 CD1 LEU B 15 -2.261 0.159 -13.916 1.00 0.00 C ATOM 528 CD2 LEU B 15 -2.075 0.695 -11.514 1.00 0.00 C ATOM 0 H LEU B 15 -1.119 4.005 -13.436 1.00 0.00 H new ATOM 0 HA LEU B 15 1.224 2.439 -14.191 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.238 0.653 -13.136 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.007 2.057 -12.117 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.364 2.149 -13.132 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -3.322 -0.044 -13.774 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.092 0.509 -14.934 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.691 -0.755 -13.747 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.131 0.442 -11.414 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.471 -0.197 -11.346 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.813 1.455 -10.778 1.00 0.00 H new ATOM 540 N TYR B 16 -1.265 2.573 -16.235 1.00 0.00 N ATOM 541 CA TYR B 16 -1.525 2.423 -17.671 1.00 0.00 C ATOM 542 C TYR B 16 -0.382 3.027 -18.506 1.00 0.00 C ATOM 543 O TYR B 16 0.129 2.377 -19.419 1.00 0.00 O ATOM 544 CB TYR B 16 -2.878 3.070 -18.006 1.00 0.00 C ATOM 545 CG TYR B 16 -2.979 3.695 -19.387 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.978 2.888 -20.541 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.005 5.097 -19.513 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.036 3.480 -21.817 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.066 5.695 -20.786 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.084 4.885 -21.944 1.00 0.00 C ATOM 551 OH TYR B 16 -3.136 5.449 -23.182 1.00 0.00 O ATOM 0 H TYR B 16 -1.967 3.129 -15.747 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.571 1.364 -17.924 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.657 2.313 -17.911 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.088 3.839 -17.262 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.933 1.813 -20.447 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.978 5.717 -18.629 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.044 2.858 -22.700 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.099 6.771 -20.878 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.166 6.425 -23.096 1.00 0.00 H new ATOM 561 N LEU B 17 0.062 4.239 -18.163 1.00 0.00 N ATOM 562 CA LEU B 17 1.074 4.986 -18.917 1.00 0.00 C ATOM 563 C LEU B 17 2.466 4.342 -18.838 1.00 0.00 C ATOM 564 O LEU B 17 3.153 4.243 -19.856 1.00 0.00 O ATOM 565 CB LEU B 17 1.128 6.432 -18.398 1.00 0.00 C ATOM 566 CG LEU B 17 -0.012 7.347 -18.884 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.013 8.663 -18.105 1.00 0.00 C ATOM 568 CD2 LEU B 17 0.103 7.676 -20.375 1.00 0.00 C ATOM 0 H LEU B 17 -0.277 4.738 -17.340 1.00 0.00 H new ATOM 0 HA LEU B 17 0.782 4.972 -19.967 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.115 6.411 -17.308 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.079 6.873 -18.697 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.944 6.807 -18.717 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.795 9.307 -18.452 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.117 8.459 -17.042 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.969 9.162 -18.265 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.723 8.323 -20.670 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.048 8.185 -20.563 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.066 6.754 -20.955 1.00 0.00 H new ATOM 580 N VAL B 18 2.878 3.880 -17.652 1.00 0.00 N ATOM 581 CA VAL B 18 4.198 3.250 -17.455 1.00 0.00 C ATOM 582 C VAL B 18 4.270 1.834 -18.049 1.00 0.00 C ATOM 583 O VAL B 18 5.328 1.400 -18.504 1.00 0.00 O ATOM 584 CB VAL B 18 4.581 3.285 -15.961 1.00 0.00 C ATOM 585 CG1 VAL B 18 3.981 2.143 -15.137 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.092 3.234 -15.769 1.00 0.00 C ATOM 0 H VAL B 18 2.313 3.929 -16.804 1.00 0.00 H new ATOM 0 HA VAL B 18 4.936 3.831 -18.008 1.00 0.00 H new ATOM 0 HB VAL B 18 4.168 4.228 -15.603 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.297 2.239 -14.098 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.893 2.188 -15.191 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.325 1.188 -15.534 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.325 3.260 -14.704 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.483 2.314 -16.203 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.551 4.091 -16.262 1.00 0.00 H new ATOM 596 N CYS B 19 3.136 1.124 -18.073 1.00 0.00 N ATOM 597 CA CYS B 19 3.038 -0.276 -18.509 1.00 0.00 C ATOM 598 C CYS B 19 2.683 -0.442 -20.000 1.00 0.00 C ATOM 599 O CYS B 19 3.087 -1.418 -20.637 1.00 0.00 O ATOM 600 CB CYS B 19 1.998 -0.971 -17.620 1.00 0.00 C ATOM 601 SG CYS B 19 2.043 -2.780 -17.583 1.00 0.00 S ATOM 0 H CYS B 19 2.240 1.515 -17.783 1.00 0.00 H new ATOM 0 HA CYS B 19 4.021 -0.734 -18.402 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.123 -0.606 -16.600 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.006 -0.662 -17.950 1.00 0.00 H new ATOM 606 N GLY B 20 1.921 0.503 -20.561 1.00 0.00 N ATOM 607 CA GLY B 20 1.413 0.472 -21.938 1.00 0.00 C ATOM 608 C GLY B 20 0.208 -0.455 -22.167 1.00 0.00 C ATOM 609 O GLY B 20 -0.164 -0.691 -23.316 1.00 0.00 O ATOM 0 H GLY B 20 1.631 1.338 -20.053 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.133 1.485 -22.229 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.221 0.162 -22.600 1.00 0.00 H new