USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 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 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0796 USER MOD Single : A 9 ASN : amide:sc= 0.596 K(o=0.6,f=-5.1!) USER MOD Single : A 11 ASN : amide:sc= -0.0277 X(o=-0.028,f=-0.42) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 153:sc= 1.27 (180deg=0.52) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0154 USER MOD Single : A 33 SER OG : rot 108:sc= 1.25 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 130:sc= -0.327 USER MOD ----------------------------------------------------------------- ATOM 13 N ILE A 2 -4.320 -5.274 0.444 1.00 10.00 N ATOM 14 CA ILE A 2 -3.711 -5.492 -0.869 1.00 10.00 C ATOM 15 C ILE A 2 -3.954 -6.927 -1.356 1.00 10.00 C ATOM 16 O ILE A 2 -4.052 -7.870 -0.565 1.00 10.00 O ATOM 17 CB ILE A 2 -2.196 -5.161 -0.867 1.00 10.00 C ATOM 18 CG1 ILE A 2 -1.434 -5.812 0.311 1.00 10.00 C ATOM 19 CG2 ILE A 2 -2.004 -3.636 -0.894 1.00 10.00 C ATOM 20 CD1 ILE A 2 0.090 -5.779 0.155 1.00 10.00 C ATOM 0 HA ILE A 2 -4.193 -4.806 -1.565 1.00 10.00 H new ATOM 0 HB ILE A 2 -1.760 -5.594 -1.767 1.00 10.00 H new ATOM 0 HG12 ILE A 2 -1.707 -5.301 1.235 1.00 10.00 H new ATOM 0 HG13 ILE A 2 -1.757 -6.848 0.412 1.00 10.00 H new ATOM 0 HG21 ILE A 2 -0.939 -3.403 -0.893 1.00 10.00 H new ATOM 0 HG22 ILE A 2 -2.464 -3.227 -1.794 1.00 10.00 H new ATOM 0 HG23 ILE A 2 -2.473 -3.195 -0.015 1.00 10.00 H new ATOM 0 HD11 ILE A 2 0.555 -6.254 1.019 1.00 10.00 H new ATOM 0 HD12 ILE A 2 0.375 -6.315 -0.750 1.00 10.00 H new ATOM 0 HD13 ILE A 2 0.426 -4.745 0.085 1.00 10.00 H new ATOM 32 N LYS A 3 -3.986 -7.079 -2.677 1.00 10.00 N ATOM 33 CA LYS A 3 -3.882 -8.337 -3.401 1.00 10.00 C ATOM 34 C LYS A 3 -2.530 -8.318 -4.116 1.00 10.00 C ATOM 35 O LYS A 3 -1.927 -7.257 -4.317 1.00 10.00 O ATOM 36 CB LYS A 3 -5.038 -8.460 -4.419 1.00 10.00 C ATOM 37 CG LYS A 3 -6.335 -9.080 -3.872 1.00 10.00 C ATOM 38 CD LYS A 3 -7.021 -8.276 -2.755 1.00 10.00 C ATOM 39 CE LYS A 3 -8.418 -8.824 -2.415 1.00 10.00 C ATOM 40 NZ LYS A 3 -8.388 -10.193 -1.840 1.00 10.00 N ATOM 0 H LYS A 3 -4.091 -6.281 -3.304 1.00 10.00 H new ATOM 0 HA LYS A 3 -3.951 -9.191 -2.727 1.00 10.00 H new ATOM 0 HB2 LYS A 3 -5.265 -7.467 -4.807 1.00 10.00 H new ATOM 0 HB3 LYS A 3 -4.695 -9.061 -5.262 1.00 10.00 H new ATOM 0 HG2 LYS A 3 -7.038 -9.200 -4.696 1.00 10.00 H new ATOM 0 HG3 LYS A 3 -6.112 -10.078 -3.495 1.00 10.00 H new ATOM 0 HD2 LYS A 3 -6.398 -8.296 -1.861 1.00 10.00 H new ATOM 0 HD3 LYS A 3 -7.107 -7.233 -3.061 1.00 10.00 H new ATOM 0 HE2 LYS A 3 -8.902 -8.151 -1.708 1.00 10.00 H new ATOM 0 HE3 LYS A 3 -9.028 -8.830 -3.318 1.00 10.00 H new ATOM 0 HZ1 LYS A 3 -9.359 -10.504 -1.633 1.00 10.00 H new ATOM 0 HZ2 LYS A 3 -7.953 -10.847 -2.522 1.00 10.00 H new ATOM 0 HZ3 LYS A 3 -7.831 -10.188 -0.962 1.00 10.00 H new ATOM 54 N LEU A 4 -2.079 -9.493 -4.543 1.00 10.00 N ATOM 55 CA LEU A 4 -0.943 -9.660 -5.440 1.00 10.00 C ATOM 56 C LEU A 4 -1.525 -10.253 -6.716 1.00 10.00 C ATOM 57 O LEU A 4 -2.382 -11.139 -6.642 1.00 10.00 O ATOM 58 CB LEU A 4 0.117 -10.591 -4.824 1.00 10.00 C ATOM 59 CG LEU A 4 0.720 -10.102 -3.492 1.00 10.00 C ATOM 60 CD1 LEU A 4 1.756 -11.113 -2.990 1.00 10.00 C ATOM 61 CD2 LEU A 4 1.381 -8.724 -3.619 1.00 10.00 C ATOM 0 H LEU A 4 -2.505 -10.378 -4.267 1.00 10.00 H new ATOM 0 HA LEU A 4 -0.434 -8.715 -5.631 1.00 10.00 H new ATOM 0 HB2 LEU A 4 -0.332 -11.571 -4.664 1.00 10.00 H new ATOM 0 HB3 LEU A 4 0.925 -10.724 -5.544 1.00 10.00 H new ATOM 0 HG LEU A 4 -0.102 -10.012 -2.782 1.00 10.00 H new ATOM 0 HD11 LEU A 4 2.179 -10.763 -2.049 1.00 10.00 H new ATOM 0 HD12 LEU A 4 1.276 -12.079 -2.835 1.00 10.00 H new ATOM 0 HD13 LEU A 4 2.551 -11.217 -3.729 1.00 10.00 H new ATOM 0 HD21 LEU A 4 1.790 -8.426 -2.653 1.00 10.00 H new ATOM 0 HD22 LEU A 4 2.185 -8.772 -4.354 1.00 10.00 H new ATOM 0 HD23 LEU A 4 0.639 -7.993 -3.940 1.00 10.00 H new ATOM 73 N VAL A 5 -1.106 -9.750 -7.875 1.00 10.00 N ATOM 74 CA VAL A 5 -1.799 -9.990 -9.138 1.00 10.00 C ATOM 75 C VAL A 5 -0.744 -10.268 -10.211 1.00 10.00 C ATOM 76 O VAL A 5 0.340 -9.682 -10.163 1.00 10.00 O ATOM 77 CB VAL A 5 -2.692 -8.770 -9.489 1.00 10.00 C ATOM 78 CG1 VAL A 5 -3.758 -9.167 -10.522 1.00 10.00 C ATOM 79 CG2 VAL A 5 -3.437 -8.152 -8.289 1.00 10.00 C ATOM 0 H VAL A 5 -0.276 -9.164 -7.965 1.00 10.00 H new ATOM 0 HA VAL A 5 -2.460 -10.854 -9.068 1.00 10.00 H new ATOM 0 HB VAL A 5 -1.995 -8.025 -9.874 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -4.376 -8.301 -10.758 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -3.270 -9.523 -11.430 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -4.385 -9.959 -10.112 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -4.035 -7.307 -8.628 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -4.089 -8.901 -7.841 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -2.714 -7.811 -7.548 1.00 10.00 H new ATOM 89 N GLN A 6 -1.045 -11.162 -11.159 1.00 10.00 N ATOM 90 CA GLN A 6 -0.149 -11.582 -12.234 1.00 10.00 C ATOM 91 C GLN A 6 -1.009 -11.848 -13.471 1.00 10.00 C ATOM 92 O GLN A 6 -1.740 -12.842 -13.485 1.00 10.00 O ATOM 93 CB GLN A 6 0.611 -12.869 -11.842 1.00 10.00 C ATOM 94 CG GLN A 6 1.454 -12.757 -10.566 1.00 10.00 C ATOM 95 CD GLN A 6 2.344 -13.985 -10.358 1.00 10.00 C ATOM 96 OE1 GLN A 6 1.872 -15.119 -10.302 1.00 10.00 O ATOM 97 NE2 GLN A 6 3.649 -13.796 -10.233 1.00 10.00 N ATOM 0 H GLN A 6 -1.952 -11.627 -11.197 1.00 10.00 H new ATOM 0 HA GLN A 6 0.590 -10.805 -12.429 1.00 10.00 H new ATOM 0 HB2 GLN A 6 -0.111 -13.675 -11.713 1.00 10.00 H new ATOM 0 HB3 GLN A 6 1.263 -13.154 -12.667 1.00 10.00 H new ATOM 0 HG2 GLN A 6 2.076 -11.863 -10.619 1.00 10.00 H new ATOM 0 HG3 GLN A 6 0.796 -12.636 -9.706 1.00 10.00 H new ATOM 0 HE21 GLN A 6 4.035 -12.853 -10.280 1.00 10.00 H new ATOM 0 HE22 GLN A 6 4.268 -14.594 -10.089 1.00 10.00 H new ATOM 106 N SER A 7 -0.980 -10.982 -14.490 1.00 10.00 N ATOM 107 CA SER A 7 -1.771 -11.178 -15.711 1.00 10.00 C ATOM 108 C SER A 7 -1.081 -10.494 -16.900 1.00 10.00 C ATOM 109 O SER A 7 -0.508 -9.419 -16.718 1.00 10.00 O ATOM 110 CB SER A 7 -3.196 -10.619 -15.554 1.00 10.00 C ATOM 111 OG SER A 7 -3.707 -10.795 -14.242 1.00 10.00 O ATOM 0 H SER A 7 -0.414 -10.134 -14.493 1.00 10.00 H new ATOM 0 HA SER A 7 -1.842 -12.250 -15.892 1.00 10.00 H new ATOM 0 HB2 SER A 7 -3.196 -9.557 -15.801 1.00 10.00 H new ATOM 0 HB3 SER A 7 -3.857 -11.112 -16.267 1.00 10.00 H new ATOM 0 HG SER A 7 -4.612 -10.423 -14.191 1.00 10.00 H new ATOM 117 N PRO A 8 -1.131 -11.062 -18.123 1.00 10.00 N ATOM 118 CA PRO A 8 -0.502 -10.471 -19.306 1.00 10.00 C ATOM 119 C PRO A 8 -0.927 -9.028 -19.601 1.00 10.00 C ATOM 120 O PRO A 8 -0.111 -8.239 -20.075 1.00 10.00 O ATOM 121 CB PRO A 8 -0.873 -11.389 -20.476 1.00 10.00 C ATOM 122 CG PRO A 8 -1.108 -12.743 -19.815 1.00 10.00 C ATOM 123 CD PRO A 8 -1.686 -12.371 -18.451 1.00 10.00 C ATOM 0 HA PRO A 8 0.573 -10.402 -19.138 1.00 10.00 H new ATOM 0 HB2 PRO A 8 -1.765 -11.036 -20.994 1.00 10.00 H new ATOM 0 HB3 PRO A 8 -0.074 -11.438 -21.215 1.00 10.00 H new ATOM 0 HG2 PRO A 8 -1.800 -13.358 -20.391 1.00 10.00 H new ATOM 0 HG3 PRO A 8 -0.182 -13.310 -19.719 1.00 10.00 H new ATOM 0 HD2 PRO A 8 -2.775 -12.336 -18.485 1.00 10.00 H new ATOM 0 HD3 PRO A 8 -1.414 -13.110 -17.697 1.00 10.00 H new ATOM 131 N ASN A 9 -2.197 -8.683 -19.352 1.00 10.00 N ATOM 132 CA ASN A 9 -2.761 -7.397 -19.772 1.00 10.00 C ATOM 133 C ASN A 9 -2.271 -6.208 -18.929 1.00 10.00 C ATOM 134 O ASN A 9 -2.252 -5.089 -19.442 1.00 10.00 O ATOM 135 CB ASN A 9 -4.300 -7.456 -19.812 1.00 10.00 C ATOM 136 CG ASN A 9 -4.947 -7.557 -18.435 1.00 10.00 C ATOM 137 OD1 ASN A 9 -4.907 -6.617 -17.653 1.00 10.00 O ATOM 138 ND2 ASN A 9 -5.530 -8.692 -18.093 1.00 10.00 N ATOM 0 H ASN A 9 -2.857 -9.283 -18.857 1.00 10.00 H new ATOM 0 HA ASN A 9 -2.392 -7.219 -20.782 1.00 10.00 H new ATOM 0 HB2 ASN A 9 -4.676 -6.565 -20.315 1.00 10.00 H new ATOM 0 HB3 ASN A 9 -4.606 -8.314 -20.411 1.00 10.00 H new ATOM 0 HD21 ASN A 9 -5.952 -8.791 -17.170 1.00 10.00 H new ATOM 0 HD22 ASN A 9 -5.558 -9.470 -18.752 1.00 10.00 H new ATOM 145 N GLY A 10 -1.853 -6.431 -17.675 1.00 10.00 N ATOM 146 CA GLY A 10 -1.318 -5.395 -16.786 1.00 10.00 C ATOM 147 C GLY A 10 -2.189 -4.145 -16.625 1.00 10.00 C ATOM 148 O GLY A 10 -1.636 -3.063 -16.421 1.00 10.00 O ATOM 0 H GLY A 10 -1.879 -7.355 -17.244 1.00 10.00 H new ATOM 0 HA2 GLY A 10 -1.159 -5.834 -15.801 1.00 10.00 H new ATOM 0 HA3 GLY A 10 -0.341 -5.089 -17.161 1.00 10.00 H new ATOM 152 N ASN A 11 -3.514 -4.261 -16.758 1.00 10.00 N ATOM 153 CA ASN A 11 -4.462 -3.147 -16.769 1.00 10.00 C ATOM 154 C ASN A 11 -4.273 -2.227 -15.556 1.00 10.00 C ATOM 155 O ASN A 11 -4.543 -2.626 -14.421 1.00 10.00 O ATOM 156 CB ASN A 11 -5.891 -3.702 -16.817 1.00 10.00 C ATOM 157 CG ASN A 11 -6.959 -2.644 -16.555 1.00 10.00 C ATOM 158 OD1 ASN A 11 -6.824 -1.483 -16.935 1.00 10.00 O ATOM 159 ND2 ASN A 11 -8.045 -3.027 -15.911 1.00 10.00 N ATOM 0 H ASN A 11 -3.970 -5.167 -16.865 1.00 10.00 H new ATOM 0 HA ASN A 11 -4.276 -2.541 -17.656 1.00 10.00 H new ATOM 0 HB2 ASN A 11 -6.066 -4.151 -17.795 1.00 10.00 H new ATOM 0 HB3 ASN A 11 -5.989 -4.498 -16.079 1.00 10.00 H new ATOM 0 HD21 ASN A 11 -8.789 -2.355 -15.721 1.00 10.00 H new ATOM 0 HD22 ASN A 11 -8.141 -3.995 -15.603 1.00 10.00 H new ATOM 166 N PHE A 12 -3.819 -0.995 -15.801 1.00 10.00 N ATOM 167 CA PHE A 12 -3.694 0.037 -14.782 1.00 10.00 C ATOM 168 C PHE A 12 -5.094 0.544 -14.411 1.00 10.00 C ATOM 169 O PHE A 12 -5.701 1.311 -15.162 1.00 10.00 O ATOM 170 CB PHE A 12 -2.771 1.160 -15.277 1.00 10.00 C ATOM 171 CG PHE A 12 -2.712 2.372 -14.367 1.00 10.00 C ATOM 172 CD1 PHE A 12 -2.052 2.302 -13.123 1.00 10.00 C ATOM 173 CD2 PHE A 12 -3.322 3.579 -14.760 1.00 10.00 C ATOM 174 CE1 PHE A 12 -2.009 3.428 -12.283 1.00 10.00 C ATOM 175 CE2 PHE A 12 -3.272 4.706 -13.922 1.00 10.00 C ATOM 176 CZ PHE A 12 -2.617 4.630 -12.681 1.00 10.00 C ATOM 0 H PHE A 12 -3.525 -0.687 -16.728 1.00 10.00 H new ATOM 0 HA PHE A 12 -3.236 -0.370 -13.881 1.00 10.00 H new ATOM 0 HB2 PHE A 12 -1.764 0.760 -15.394 1.00 10.00 H new ATOM 0 HB3 PHE A 12 -3.105 1.479 -16.265 1.00 10.00 H new ATOM 0 HD1 PHE A 12 -1.579 1.381 -12.815 1.00 10.00 H new ATOM 0 HD2 PHE A 12 -3.831 3.639 -15.711 1.00 10.00 H new ATOM 0 HE1 PHE A 12 -1.507 3.369 -11.329 1.00 10.00 H new ATOM 0 HE2 PHE A 12 -3.737 5.630 -14.232 1.00 10.00 H new ATOM 0 HZ PHE A 12 -2.581 5.494 -12.034 1.00 10.00 H new ATOM 186 N ALA A 13 -5.618 0.097 -13.265 1.00 10.00 N ATOM 187 CA ALA A 13 -6.971 0.422 -12.815 1.00 10.00 C ATOM 188 C ALA A 13 -7.083 1.792 -12.119 1.00 10.00 C ATOM 189 O ALA A 13 -8.201 2.270 -11.927 1.00 10.00 O ATOM 190 CB ALA A 13 -7.455 -0.687 -11.874 1.00 10.00 C ATOM 0 H ALA A 13 -5.108 -0.506 -12.619 1.00 10.00 H new ATOM 0 HA ALA A 13 -7.600 0.488 -13.703 1.00 10.00 H new ATOM 0 HB1 ALA A 13 -8.464 -0.458 -11.530 1.00 10.00 H new ATOM 0 HB2 ALA A 13 -7.460 -1.639 -12.406 1.00 10.00 H new ATOM 0 HB3 ALA A 13 -6.786 -0.754 -11.016 1.00 10.00 H new ATOM 196 N ALA A 14 -5.956 2.416 -11.750 1.00 10.00 N ATOM 197 CA ALA A 14 -5.814 3.598 -10.890 1.00 10.00 C ATOM 198 C ALA A 14 -6.479 3.465 -9.508 1.00 10.00 C ATOM 199 O ALA A 14 -5.768 3.385 -8.505 1.00 10.00 O ATOM 200 CB ALA A 14 -6.254 4.872 -11.626 1.00 10.00 C ATOM 0 H ALA A 14 -5.048 2.080 -12.071 1.00 10.00 H new ATOM 0 HA ALA A 14 -4.749 3.679 -10.672 1.00 10.00 H new ATOM 0 HB1 ALA A 14 -6.138 5.732 -10.966 1.00 10.00 H new ATOM 0 HB2 ALA A 14 -5.637 5.011 -12.514 1.00 10.00 H new ATOM 0 HB3 ALA A 14 -7.299 4.779 -11.921 1.00 10.00 H new ATOM 206 N SER A 15 -7.809 3.440 -9.429 1.00 10.00 N ATOM 207 CA SER A 15 -8.570 3.400 -8.184 1.00 10.00 C ATOM 208 C SER A 15 -10.030 3.012 -8.456 1.00 10.00 C ATOM 209 O SER A 15 -10.493 3.064 -9.600 1.00 10.00 O ATOM 210 CB SER A 15 -8.475 4.759 -7.462 1.00 10.00 C ATOM 211 OG SER A 15 -8.689 5.856 -8.341 1.00 10.00 O ATOM 0 H SER A 15 -8.404 3.447 -10.257 1.00 10.00 H new ATOM 0 HA SER A 15 -8.143 2.638 -7.532 1.00 10.00 H new ATOM 0 HB2 SER A 15 -9.210 4.792 -6.658 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.493 4.854 -7.000 1.00 10.00 H new ATOM 0 HG SER A 15 -8.621 6.695 -7.839 1.00 10.00 H new ATOM 217 N PHE A 16 -10.754 2.621 -7.403 1.00 10.00 N ATOM 218 CA PHE A 16 -12.159 2.219 -7.435 1.00 10.00 C ATOM 219 C PHE A 16 -12.749 2.381 -6.026 1.00 10.00 C ATOM 220 O PHE A 16 -12.028 2.697 -5.074 1.00 10.00 O ATOM 221 CB PHE A 16 -12.245 0.758 -7.922 1.00 10.00 C ATOM 222 CG PHE A 16 -13.630 0.231 -8.246 1.00 10.00 C ATOM 223 CD1 PHE A 16 -14.412 0.858 -9.236 1.00 10.00 C ATOM 224 CD2 PHE A 16 -14.125 -0.915 -7.591 1.00 10.00 C ATOM 225 CE1 PHE A 16 -15.684 0.351 -9.559 1.00 10.00 C ATOM 226 CE2 PHE A 16 -15.392 -1.427 -7.923 1.00 10.00 C ATOM 227 CZ PHE A 16 -16.174 -0.791 -8.904 1.00 10.00 C ATOM 0 H PHE A 16 -10.357 2.575 -6.465 1.00 10.00 H new ATOM 0 HA PHE A 16 -12.733 2.842 -8.121 1.00 10.00 H new ATOM 0 HB2 PHE A 16 -11.626 0.659 -8.813 1.00 10.00 H new ATOM 0 HB3 PHE A 16 -11.807 0.117 -7.157 1.00 10.00 H new ATOM 0 HD1 PHE A 16 -14.034 1.730 -9.748 1.00 10.00 H new ATOM 0 HD2 PHE A 16 -13.530 -1.401 -6.832 1.00 10.00 H new ATOM 0 HE1 PHE A 16 -16.284 0.840 -10.312 1.00 10.00 H new ATOM 0 HE2 PHE A 16 -15.765 -2.309 -7.424 1.00 10.00 H new ATOM 0 HZ PHE A 16 -17.150 -1.180 -9.153 1.00 10.00 H new ATOM 237 N VAL A 17 -14.046 2.127 -5.864 1.00 10.00 N ATOM 238 CA VAL A 17 -14.723 2.108 -4.574 1.00 10.00 C ATOM 239 C VAL A 17 -15.757 0.979 -4.627 1.00 10.00 C ATOM 240 O VAL A 17 -16.438 0.806 -5.641 1.00 10.00 O ATOM 241 CB VAL A 17 -15.289 3.513 -4.252 1.00 10.00 C ATOM 242 CG1 VAL A 17 -16.327 4.021 -5.266 1.00 10.00 C ATOM 243 CG2 VAL A 17 -15.875 3.585 -2.835 1.00 10.00 C ATOM 0 H VAL A 17 -14.668 1.924 -6.646 1.00 10.00 H new ATOM 0 HA VAL A 17 -14.051 1.894 -3.743 1.00 10.00 H new ATOM 0 HB VAL A 17 -14.426 4.175 -4.321 1.00 10.00 H new ATOM 0 HG11 VAL A 17 -16.673 5.011 -4.968 1.00 10.00 H new ATOM 0 HG12 VAL A 17 -15.872 4.078 -6.255 1.00 10.00 H new ATOM 0 HG13 VAL A 17 -17.173 3.334 -5.295 1.00 10.00 H new ATOM 0 HG21 VAL A 17 -16.261 4.588 -2.651 1.00 10.00 H new ATOM 0 HG22 VAL A 17 -16.685 2.862 -2.739 1.00 10.00 H new ATOM 0 HG23 VAL A 17 -15.096 3.357 -2.107 1.00 10.00 H new ATOM 253 N LEU A 18 -15.842 0.181 -3.561 1.00 10.00 N ATOM 254 CA LEU A 18 -16.677 -1.012 -3.478 1.00 10.00 C ATOM 255 C LEU A 18 -17.079 -1.180 -2.019 1.00 10.00 C ATOM 256 O LEU A 18 -16.211 -1.176 -1.147 1.00 10.00 O ATOM 257 CB LEU A 18 -15.878 -2.237 -3.968 1.00 10.00 C ATOM 258 CG LEU A 18 -16.586 -3.595 -3.795 1.00 10.00 C ATOM 259 CD1 LEU A 18 -17.850 -3.703 -4.656 1.00 10.00 C ATOM 260 CD2 LEU A 18 -15.619 -4.723 -4.173 1.00 10.00 C ATOM 0 H LEU A 18 -15.314 0.355 -2.706 1.00 10.00 H new ATOM 0 HA LEU A 18 -17.564 -0.919 -4.104 1.00 10.00 H new ATOM 0 HB2 LEU A 18 -15.644 -2.099 -5.024 1.00 10.00 H new ATOM 0 HB3 LEU A 18 -14.929 -2.269 -3.433 1.00 10.00 H new ATOM 0 HG LEU A 18 -16.887 -3.680 -2.751 1.00 10.00 H new ATOM 0 HD11 LEU A 18 -18.314 -4.677 -4.500 1.00 10.00 H new ATOM 0 HD12 LEU A 18 -18.551 -2.918 -4.373 1.00 10.00 H new ATOM 0 HD13 LEU A 18 -17.585 -3.591 -5.707 1.00 10.00 H new ATOM 0 HD21 LEU A 18 -16.117 -5.685 -4.052 1.00 10.00 H new ATOM 0 HD22 LEU A 18 -15.308 -4.603 -5.211 1.00 10.00 H new ATOM 0 HD23 LEU A 18 -14.743 -4.684 -3.525 1.00 10.00 H new ATOM 272 N ASP A 19 -18.381 -1.341 -1.773 1.00 10.00 N ATOM 273 CA ASP A 19 -18.994 -1.540 -0.454 1.00 10.00 C ATOM 274 C ASP A 19 -18.456 -0.570 0.612 1.00 10.00 C ATOM 275 O ASP A 19 -18.116 -0.953 1.734 1.00 10.00 O ATOM 276 CB ASP A 19 -18.923 -3.021 -0.049 1.00 10.00 C ATOM 277 CG ASP A 19 -19.735 -3.318 1.226 1.00 10.00 C ATOM 278 OD1 ASP A 19 -20.885 -2.839 1.353 1.00 10.00 O ATOM 279 OD2 ASP A 19 -19.255 -4.090 2.089 1.00 10.00 O ATOM 0 H ASP A 19 -19.072 -1.336 -2.523 1.00 10.00 H new ATOM 0 HA ASP A 19 -20.051 -1.283 -0.529 1.00 10.00 H new ATOM 0 HB2 ASP A 19 -19.297 -3.637 -0.867 1.00 10.00 H new ATOM 0 HB3 ASP A 19 -17.882 -3.302 0.112 1.00 10.00 H new ATOM 284 N GLY A 20 -18.333 0.709 0.237 1.00 10.00 N ATOM 285 CA GLY A 20 -17.915 1.783 1.134 1.00 10.00 C ATOM 286 C GLY A 20 -16.422 1.756 1.480 1.00 10.00 C ATOM 287 O GLY A 20 -15.995 2.500 2.366 1.00 10.00 O ATOM 0 H GLY A 20 -18.525 1.027 -0.713 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -18.154 2.742 0.674 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -18.493 1.719 2.056 1.00 10.00 H new ATOM 291 N THR A 21 -15.626 0.936 0.793 1.00 10.00 N ATOM 292 CA THR A 21 -14.179 0.853 0.946 1.00 10.00 C ATOM 293 C THR A 21 -13.574 1.386 -0.354 1.00 10.00 C ATOM 294 O THR A 21 -14.060 1.060 -1.440 1.00 10.00 O ATOM 295 CB THR A 21 -13.801 -0.615 1.234 1.00 10.00 C ATOM 296 OG1 THR A 21 -14.530 -1.099 2.351 1.00 10.00 O ATOM 297 CG2 THR A 21 -12.310 -0.805 1.528 1.00 10.00 C ATOM 0 H THR A 21 -15.987 0.290 0.091 1.00 10.00 H new ATOM 0 HA THR A 21 -13.797 1.445 1.778 1.00 10.00 H new ATOM 0 HB THR A 21 -14.046 -1.170 0.329 1.00 10.00 H new ATOM 0 HG1 THR A 21 -14.283 -2.032 2.523 1.00 10.00 H new ATOM 0 HG21 THR A 21 -12.109 -1.859 1.722 1.00 10.00 H new ATOM 0 HG22 THR A 21 -11.725 -0.476 0.669 1.00 10.00 H new ATOM 0 HG23 THR A 21 -12.034 -0.216 2.402 1.00 10.00 H new ATOM 305 N LYS A 22 -12.541 2.230 -0.262 1.00 10.00 N ATOM 306 CA LYS A 22 -11.817 2.738 -1.428 1.00 10.00 C ATOM 307 C LYS A 22 -10.661 1.784 -1.738 1.00 10.00 C ATOM 308 O LYS A 22 -10.134 1.126 -0.838 1.00 10.00 O ATOM 309 CB LYS A 22 -11.348 4.178 -1.153 1.00 10.00 C ATOM 310 CG LYS A 22 -10.773 4.864 -2.407 1.00 10.00 C ATOM 311 CD LYS A 22 -10.440 6.347 -2.190 1.00 10.00 C ATOM 312 CE LYS A 22 -11.700 7.202 -1.982 1.00 10.00 C ATOM 313 NZ LYS A 22 -11.383 8.647 -1.857 1.00 10.00 N ATOM 0 H LYS A 22 -12.184 2.580 0.627 1.00 10.00 H new ATOM 0 HA LYS A 22 -12.460 2.778 -2.307 1.00 10.00 H new ATOM 0 HB2 LYS A 22 -12.186 4.763 -0.776 1.00 10.00 H new ATOM 0 HB3 LYS A 22 -10.590 4.166 -0.370 1.00 10.00 H new ATOM 0 HG2 LYS A 22 -9.871 4.338 -2.719 1.00 10.00 H new ATOM 0 HG3 LYS A 22 -11.491 4.776 -3.222 1.00 10.00 H new ATOM 0 HD2 LYS A 22 -9.788 6.448 -1.323 1.00 10.00 H new ATOM 0 HD3 LYS A 22 -9.886 6.723 -3.050 1.00 10.00 H new ATOM 0 HE2 LYS A 22 -12.381 7.052 -2.820 1.00 10.00 H new ATOM 0 HE3 LYS A 22 -12.220 6.867 -1.085 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 -12.262 9.185 -1.718 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 -10.754 8.795 -1.042 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 -10.910 8.975 -2.723 1.00 10.00 H new ATOM 327 N TRP A 23 -10.263 1.732 -3.004 1.00 10.00 N ATOM 328 CA TRP A 23 -9.316 0.781 -3.562 1.00 10.00 C ATOM 329 C TRP A 23 -8.407 1.583 -4.511 1.00 10.00 C ATOM 330 O TRP A 23 -8.897 2.495 -5.182 1.00 10.00 O ATOM 331 CB TRP A 23 -10.147 -0.322 -4.254 1.00 10.00 C ATOM 332 CG TRP A 23 -11.018 -1.151 -3.352 1.00 10.00 C ATOM 333 CD1 TRP A 23 -12.279 -0.833 -2.992 1.00 10.00 C ATOM 334 CD2 TRP A 23 -10.742 -2.429 -2.687 1.00 10.00 C ATOM 335 NE1 TRP A 23 -12.777 -1.767 -2.113 1.00 10.00 N ATOM 336 CE2 TRP A 23 -11.880 -2.791 -1.902 1.00 10.00 C ATOM 337 CE3 TRP A 23 -9.658 -3.333 -2.672 1.00 10.00 C ATOM 338 CZ2 TRP A 23 -11.928 -3.970 -1.140 1.00 10.00 C ATOM 339 CZ3 TRP A 23 -9.690 -4.516 -1.910 1.00 10.00 C ATOM 340 CH2 TRP A 23 -10.824 -4.837 -1.145 1.00 10.00 C ATOM 0 H TRP A 23 -10.612 2.388 -3.703 1.00 10.00 H new ATOM 0 HA TRP A 23 -8.674 0.287 -2.833 1.00 10.00 H new ATOM 0 HB2 TRP A 23 -10.780 0.146 -5.008 1.00 10.00 H new ATOM 0 HB3 TRP A 23 -9.464 -0.989 -4.780 1.00 10.00 H new ATOM 0 HD1 TRP A 23 -12.821 0.032 -3.344 1.00 10.00 H new ATOM 0 HE1 TRP A 23 -13.695 -1.709 -1.673 1.00 10.00 H new ATOM 0 HE3 TRP A 23 -8.780 -3.111 -3.261 1.00 10.00 H new ATOM 0 HZ2 TRP A 23 -12.805 -4.207 -0.556 1.00 10.00 H new ATOM 0 HZ3 TRP A 23 -8.839 -5.180 -1.913 1.00 10.00 H new ATOM 0 HH2 TRP A 23 -10.846 -5.747 -0.563 1.00 10.00 H new ATOM 351 N ILE A 24 -7.095 1.317 -4.551 1.00 10.00 N ATOM 352 CA ILE A 24 -6.098 2.180 -5.197 1.00 10.00 C ATOM 353 C ILE A 24 -4.854 1.392 -5.657 1.00 10.00 C ATOM 354 O ILE A 24 -4.559 0.304 -5.163 1.00 10.00 O ATOM 355 CB ILE A 24 -5.768 3.351 -4.231 1.00 10.00 C ATOM 356 CG1 ILE A 24 -4.956 4.466 -4.927 1.00 10.00 C ATOM 357 CG2 ILE A 24 -5.085 2.869 -2.935 1.00 10.00 C ATOM 358 CD1 ILE A 24 -4.933 5.787 -4.145 1.00 10.00 C ATOM 0 H ILE A 24 -6.690 0.482 -4.128 1.00 10.00 H new ATOM 0 HA ILE A 24 -6.508 2.596 -6.118 1.00 10.00 H new ATOM 0 HB ILE A 24 -6.723 3.786 -3.938 1.00 10.00 H new ATOM 0 HG12 ILE A 24 -3.932 4.122 -5.073 1.00 10.00 H new ATOM 0 HG13 ILE A 24 -5.376 4.646 -5.917 1.00 10.00 H new ATOM 0 HG21 ILE A 24 -4.875 3.725 -2.294 1.00 10.00 H new ATOM 0 HG22 ILE A 24 -5.745 2.177 -2.412 1.00 10.00 H new ATOM 0 HG23 ILE A 24 -4.151 2.364 -3.182 1.00 10.00 H new ATOM 0 HD11 ILE A 24 -4.345 6.524 -4.693 1.00 10.00 H new ATOM 0 HD12 ILE A 24 -5.952 6.155 -4.022 1.00 10.00 H new ATOM 0 HD13 ILE A 24 -4.486 5.622 -3.165 1.00 10.00 H new ATOM 370 N PHE A 25 -4.125 1.936 -6.633 1.00 10.00 N ATOM 371 CA PHE A 25 -2.824 1.454 -7.097 1.00 10.00 C ATOM 372 C PHE A 25 -1.776 1.431 -5.970 1.00 10.00 C ATOM 373 O PHE A 25 -1.852 2.229 -5.032 1.00 10.00 O ATOM 374 CB PHE A 25 -2.384 2.369 -8.254 1.00 10.00 C ATOM 375 CG PHE A 25 -0.991 2.133 -8.812 1.00 10.00 C ATOM 376 CD1 PHE A 25 -0.626 0.866 -9.301 1.00 10.00 C ATOM 377 CD2 PHE A 25 -0.060 3.189 -8.870 1.00 10.00 C ATOM 378 CE1 PHE A 25 0.647 0.654 -9.851 1.00 10.00 C ATOM 379 CE2 PHE A 25 1.217 2.978 -9.422 1.00 10.00 C ATOM 380 CZ PHE A 25 1.571 1.710 -9.918 1.00 10.00 C ATOM 0 H PHE A 25 -4.440 2.761 -7.144 1.00 10.00 H new ATOM 0 HA PHE A 25 -2.912 0.422 -7.435 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -3.101 2.259 -9.068 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -2.445 3.403 -7.914 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -1.331 0.050 -9.253 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -0.327 4.164 -8.489 1.00 10.00 H new ATOM 0 HE1 PHE A 25 0.917 -0.323 -10.224 1.00 10.00 H new ATOM 0 HE2 PHE A 25 1.927 3.791 -9.465 1.00 10.00 H new ATOM 0 HZ PHE A 25 2.548 1.549 -10.348 1.00 10.00 H new ATOM 390 N LYS A 26 -0.756 0.567 -6.104 1.00 10.00 N ATOM 391 CA LYS A 26 0.445 0.594 -5.268 1.00 10.00 C ATOM 392 C LYS A 26 1.685 0.426 -6.163 1.00 10.00 C ATOM 393 O LYS A 26 2.419 1.406 -6.302 1.00 10.00 O ATOM 394 CB LYS A 26 0.311 -0.424 -4.110 1.00 10.00 C ATOM 395 CG LYS A 26 1.260 -0.220 -2.915 1.00 10.00 C ATOM 396 CD LYS A 26 2.738 -0.393 -3.279 1.00 10.00 C ATOM 397 CE LYS A 26 3.641 -0.485 -2.044 1.00 10.00 C ATOM 398 NZ LYS A 26 5.074 -0.530 -2.429 1.00 10.00 N ATOM 0 H LYS A 26 -0.747 -0.175 -6.804 1.00 10.00 H new ATOM 0 HA LYS A 26 0.569 1.557 -4.772 1.00 10.00 H new ATOM 0 HB2 LYS A 26 -0.715 -0.393 -3.743 1.00 10.00 H new ATOM 0 HB3 LYS A 26 0.475 -1.424 -4.512 1.00 10.00 H new ATOM 0 HG2 LYS A 26 1.108 0.779 -2.506 1.00 10.00 H new ATOM 0 HG3 LYS A 26 1.001 -0.929 -2.129 1.00 10.00 H new ATOM 0 HD2 LYS A 26 2.857 -1.294 -3.880 1.00 10.00 H new ATOM 0 HD3 LYS A 26 3.057 0.447 -3.897 1.00 10.00 H new ATOM 0 HE2 LYS A 26 3.463 0.373 -1.395 1.00 10.00 H new ATOM 0 HE3 LYS A 26 3.388 -1.377 -1.471 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 5.662 -0.592 -1.573 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 5.246 -1.362 -3.029 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 5.319 0.333 -2.955 1.00 10.00 H new ATOM 412 N SER A 27 1.902 -0.728 -6.812 1.00 10.00 N ATOM 413 CA SER A 27 3.077 -0.968 -7.664 1.00 10.00 C ATOM 414 C SER A 27 2.763 -1.976 -8.778 1.00 10.00 C ATOM 415 O SER A 27 1.962 -2.888 -8.579 1.00 10.00 O ATOM 416 CB SER A 27 4.231 -1.535 -6.817 1.00 10.00 C ATOM 417 OG SER A 27 4.615 -0.676 -5.756 1.00 10.00 O ATOM 0 H SER A 27 1.266 -1.524 -6.761 1.00 10.00 H new ATOM 0 HA SER A 27 3.358 -0.014 -8.111 1.00 10.00 H new ATOM 0 HB2 SER A 27 3.933 -2.500 -6.406 1.00 10.00 H new ATOM 0 HB3 SER A 27 5.092 -1.715 -7.461 1.00 10.00 H new ATOM 0 HG SER A 27 5.349 -1.086 -5.252 1.00 10.00 H new ATOM 423 N LYS A 28 3.449 -1.876 -9.924 1.00 10.00 N ATOM 424 CA LYS A 28 3.413 -2.878 -10.996 1.00 10.00 C ATOM 425 C LYS A 28 4.783 -2.962 -11.669 1.00 10.00 C ATOM 426 O LYS A 28 5.519 -1.972 -11.676 1.00 10.00 O ATOM 427 CB LYS A 28 2.286 -2.580 -12.012 1.00 10.00 C ATOM 428 CG LYS A 28 2.396 -1.211 -12.715 1.00 10.00 C ATOM 429 CD LYS A 28 1.272 -0.959 -13.736 1.00 10.00 C ATOM 430 CE LYS A 28 1.553 -1.707 -15.049 1.00 10.00 C ATOM 431 NZ LYS A 28 0.582 -1.394 -16.126 1.00 10.00 N ATOM 0 H LYS A 28 4.055 -1.083 -10.135 1.00 10.00 H new ATOM 0 HA LYS A 28 3.185 -3.851 -10.561 1.00 10.00 H new ATOM 0 HB2 LYS A 28 2.283 -3.363 -12.770 1.00 10.00 H new ATOM 0 HB3 LYS A 28 1.327 -2.632 -11.496 1.00 10.00 H new ATOM 0 HG2 LYS A 28 2.378 -0.422 -11.963 1.00 10.00 H new ATOM 0 HG3 LYS A 28 3.359 -1.147 -13.222 1.00 10.00 H new ATOM 0 HD2 LYS A 28 0.318 -1.286 -13.322 1.00 10.00 H new ATOM 0 HD3 LYS A 28 1.185 0.110 -13.932 1.00 10.00 H new ATOM 0 HE2 LYS A 28 2.557 -1.458 -15.392 1.00 10.00 H new ATOM 0 HE3 LYS A 28 1.538 -2.780 -14.857 1.00 10.00 H new ATOM 0 HZ1 LYS A 28 1.036 -1.528 -17.052 1.00 10.00 H new ATOM 0 HZ2 LYS A 28 -0.239 -2.027 -16.048 1.00 10.00 H new ATOM 0 HZ3 LYS A 28 0.268 -0.407 -16.034 1.00 10.00 H new ATOM 445 N TYR A 29 5.117 -4.117 -12.245 1.00 10.00 N ATOM 446 CA TYR A 29 6.320 -4.346 -13.043 1.00 10.00 C ATOM 447 C TYR A 29 6.050 -5.485 -14.030 1.00 10.00 C ATOM 448 O TYR A 29 5.149 -6.298 -13.809 1.00 10.00 O ATOM 449 CB TYR A 29 7.524 -4.669 -12.139 1.00 10.00 C ATOM 450 CG TYR A 29 7.489 -6.016 -11.433 1.00 10.00 C ATOM 451 CD1 TYR A 29 6.778 -6.171 -10.226 1.00 10.00 C ATOM 452 CD2 TYR A 29 8.199 -7.110 -11.968 1.00 10.00 C ATOM 453 CE1 TYR A 29 6.782 -7.406 -9.554 1.00 10.00 C ATOM 454 CE2 TYR A 29 8.206 -8.348 -11.304 1.00 10.00 C ATOM 455 CZ TYR A 29 7.497 -8.502 -10.089 1.00 10.00 C ATOM 456 OH TYR A 29 7.508 -9.690 -9.422 1.00 10.00 O ATOM 0 H TYR A 29 4.534 -4.950 -12.165 1.00 10.00 H new ATOM 0 HA TYR A 29 6.567 -3.441 -13.598 1.00 10.00 H new ATOM 0 HB2 TYR A 29 8.429 -4.622 -12.744 1.00 10.00 H new ATOM 0 HB3 TYR A 29 7.605 -3.888 -11.383 1.00 10.00 H new ATOM 0 HD1 TYR A 29 6.228 -5.337 -9.815 1.00 10.00 H new ATOM 0 HD2 TYR A 29 8.741 -6.996 -12.895 1.00 10.00 H new ATOM 0 HE1 TYR A 29 6.238 -7.518 -8.628 1.00 10.00 H new ATOM 0 HE2 TYR A 29 8.752 -9.182 -11.720 1.00 10.00 H new ATOM 0 HH TYR A 29 8.043 -10.341 -9.922 1.00 10.00 H new ATOM 466 N TYR A 30 6.811 -5.557 -15.123 1.00 10.00 N ATOM 467 CA TYR A 30 6.699 -6.648 -16.084 1.00 10.00 C ATOM 468 C TYR A 30 7.688 -7.736 -15.675 1.00 10.00 C ATOM 469 O TYR A 30 8.883 -7.462 -15.529 1.00 10.00 O ATOM 470 CB TYR A 30 6.966 -6.134 -17.502 1.00 10.00 C ATOM 471 CG TYR A 30 6.675 -7.162 -18.579 1.00 10.00 C ATOM 472 CD1 TYR A 30 5.342 -7.440 -18.936 1.00 10.00 C ATOM 473 CD2 TYR A 30 7.728 -7.829 -19.235 1.00 10.00 C ATOM 474 CE1 TYR A 30 5.058 -8.355 -19.964 1.00 10.00 C ATOM 475 CE2 TYR A 30 7.453 -8.743 -20.267 1.00 10.00 C ATOM 476 CZ TYR A 30 6.114 -8.999 -20.647 1.00 10.00 C ATOM 477 OH TYR A 30 5.831 -9.851 -21.672 1.00 10.00 O ATOM 0 H TYR A 30 7.518 -4.863 -15.364 1.00 10.00 H new ATOM 0 HA TYR A 30 5.691 -7.064 -16.085 1.00 10.00 H new ATOM 0 HB2 TYR A 30 6.356 -5.249 -17.681 1.00 10.00 H new ATOM 0 HB3 TYR A 30 8.008 -5.824 -17.578 1.00 10.00 H new ATOM 0 HD1 TYR A 30 4.533 -6.947 -18.417 1.00 10.00 H new ATOM 0 HD2 TYR A 30 8.750 -7.638 -18.944 1.00 10.00 H new ATOM 0 HE1 TYR A 30 4.033 -8.566 -20.232 1.00 10.00 H new ATOM 0 HE2 TYR A 30 8.263 -9.250 -20.770 1.00 10.00 H new ATOM 0 HH TYR A 30 6.666 -10.211 -22.038 1.00 10.00 H new ATOM 487 N ASP A 31 7.204 -8.960 -15.469 1.00 10.00 N ATOM 488 CA ASP A 31 8.035 -10.096 -15.100 1.00 10.00 C ATOM 489 C ASP A 31 8.439 -10.849 -16.361 1.00 10.00 C ATOM 490 O ASP A 31 7.786 -11.811 -16.779 1.00 10.00 O ATOM 491 CB ASP A 31 7.345 -11.027 -14.097 1.00 10.00 C ATOM 492 CG ASP A 31 8.247 -12.230 -13.763 1.00 10.00 C ATOM 493 OD1 ASP A 31 9.484 -12.143 -13.946 1.00 10.00 O ATOM 494 OD2 ASP A 31 7.723 -13.261 -13.285 1.00 10.00 O ATOM 0 H ASP A 31 6.214 -9.189 -15.555 1.00 10.00 H new ATOM 0 HA ASP A 31 8.925 -9.718 -14.597 1.00 10.00 H new ATOM 0 HB2 ASP A 31 7.110 -10.478 -13.185 1.00 10.00 H new ATOM 0 HB3 ASP A 31 6.399 -11.378 -14.510 1.00 10.00 H new ATOM 499 N SER A 32 9.530 -10.401 -16.979 1.00 10.00 N ATOM 500 CA SER A 32 10.112 -11.001 -18.171 1.00 10.00 C ATOM 501 C SER A 32 10.455 -12.492 -18.001 1.00 10.00 C ATOM 502 O SER A 32 10.622 -13.187 -19.005 1.00 10.00 O ATOM 503 CB SER A 32 11.365 -10.202 -18.559 1.00 10.00 C ATOM 504 OG SER A 32 11.113 -8.804 -18.509 1.00 10.00 O ATOM 0 H SER A 32 10.047 -9.585 -16.651 1.00 10.00 H new ATOM 0 HA SER A 32 9.364 -10.959 -18.963 1.00 10.00 H new ATOM 0 HB2 SER A 32 12.184 -10.452 -17.884 1.00 10.00 H new ATOM 0 HB3 SER A 32 11.683 -10.482 -19.563 1.00 10.00 H new ATOM 0 HG SER A 32 11.925 -8.316 -18.758 1.00 10.00 H new ATOM 510 N SER A 33 10.536 -13.008 -16.766 1.00 10.00 N ATOM 511 CA SER A 33 10.787 -14.424 -16.501 1.00 10.00 C ATOM 512 C SER A 33 9.655 -15.310 -17.040 1.00 10.00 C ATOM 513 O SER A 33 9.904 -16.462 -17.401 1.00 10.00 O ATOM 514 CB SER A 33 10.962 -14.670 -14.992 1.00 10.00 C ATOM 515 OG SER A 33 11.581 -13.579 -14.335 1.00 10.00 O ATOM 0 H SER A 33 10.428 -12.448 -15.921 1.00 10.00 H new ATOM 0 HA SER A 33 11.707 -14.692 -17.020 1.00 10.00 H new ATOM 0 HB2 SER A 33 9.987 -14.856 -14.542 1.00 10.00 H new ATOM 0 HB3 SER A 33 11.560 -15.569 -14.840 1.00 10.00 H new ATOM 0 HG SER A 33 10.920 -13.113 -13.781 1.00 10.00 H new ATOM 521 N LYS A 34 8.422 -14.782 -17.111 1.00 10.00 N ATOM 522 CA LYS A 34 7.229 -15.522 -17.542 1.00 10.00 C ATOM 523 C LYS A 34 6.417 -14.756 -18.589 1.00 10.00 C ATOM 524 O LYS A 34 5.575 -15.361 -19.253 1.00 10.00 O ATOM 525 CB LYS A 34 6.357 -15.866 -16.321 1.00 10.00 C ATOM 526 CG LYS A 34 7.001 -16.827 -15.305 1.00 10.00 C ATOM 527 CD LYS A 34 7.240 -18.234 -15.874 1.00 10.00 C ATOM 528 CE LYS A 34 7.812 -19.157 -14.789 1.00 10.00 C ATOM 529 NZ LYS A 34 8.095 -20.520 -15.304 1.00 10.00 N ATOM 0 H LYS A 34 8.225 -13.812 -16.866 1.00 10.00 H new ATOM 0 HA LYS A 34 7.565 -16.444 -18.017 1.00 10.00 H new ATOM 0 HB2 LYS A 34 6.098 -14.940 -15.807 1.00 10.00 H new ATOM 0 HB3 LYS A 34 5.424 -16.307 -16.673 1.00 10.00 H new ATOM 0 HG2 LYS A 34 7.951 -16.410 -14.972 1.00 10.00 H new ATOM 0 HG3 LYS A 34 6.360 -16.901 -14.427 1.00 10.00 H new ATOM 0 HD2 LYS A 34 6.304 -18.644 -16.254 1.00 10.00 H new ATOM 0 HD3 LYS A 34 7.930 -18.181 -16.716 1.00 10.00 H new ATOM 0 HE2 LYS A 34 8.730 -18.723 -14.392 1.00 10.00 H new ATOM 0 HE3 LYS A 34 7.106 -19.223 -13.961 1.00 10.00 H new ATOM 0 HZ1 LYS A 34 8.479 -21.108 -14.537 1.00 10.00 H new ATOM 0 HZ2 LYS A 34 7.216 -20.946 -15.660 1.00 10.00 H new ATOM 0 HZ3 LYS A 34 8.789 -20.462 -16.077 1.00 10.00 H new ATOM 543 N GLY A 35 6.688 -13.465 -18.794 1.00 10.00 N ATOM 544 CA GLY A 35 6.114 -12.691 -19.882 1.00 10.00 C ATOM 545 C GLY A 35 4.710 -12.198 -19.546 1.00 10.00 C ATOM 546 O GLY A 35 3.809 -12.304 -20.382 1.00 10.00 O ATOM 0 H GLY A 35 7.319 -12.928 -18.200 1.00 10.00 H new ATOM 0 HA2 GLY A 35 6.757 -11.838 -20.100 1.00 10.00 H new ATOM 0 HA3 GLY A 35 6.079 -13.302 -20.784 1.00 10.00 H new ATOM 550 N TYR A 36 4.503 -11.692 -18.327 1.00 10.00 N ATOM 551 CA TYR A 36 3.261 -11.039 -17.926 1.00 10.00 C ATOM 552 C TYR A 36 3.562 -9.909 -16.943 1.00 10.00 C ATOM 553 O TYR A 36 4.648 -9.859 -16.360 1.00 10.00 O ATOM 554 CB TYR A 36 2.255 -12.058 -17.355 1.00 10.00 C ATOM 555 CG TYR A 36 2.752 -13.079 -16.341 1.00 10.00 C ATOM 556 CD1 TYR A 36 3.281 -12.671 -15.100 1.00 10.00 C ATOM 557 CD2 TYR A 36 2.602 -14.455 -16.609 1.00 10.00 C ATOM 558 CE1 TYR A 36 3.670 -13.625 -14.143 1.00 10.00 C ATOM 559 CE2 TYR A 36 2.963 -15.415 -15.645 1.00 10.00 C ATOM 560 CZ TYR A 36 3.499 -15.002 -14.404 1.00 10.00 C ATOM 561 OH TYR A 36 3.845 -15.915 -13.453 1.00 10.00 O ATOM 0 H TYR A 36 5.203 -11.726 -17.585 1.00 10.00 H new ATOM 0 HA TYR A 36 2.790 -10.600 -18.806 1.00 10.00 H new ATOM 0 HB2 TYR A 36 1.443 -11.498 -16.891 1.00 10.00 H new ATOM 0 HB3 TYR A 36 1.826 -12.606 -18.194 1.00 10.00 H new ATOM 0 HD1 TYR A 36 3.388 -11.619 -14.883 1.00 10.00 H new ATOM 0 HD2 TYR A 36 2.207 -14.775 -17.562 1.00 10.00 H new ATOM 0 HE1 TYR A 36 4.101 -13.304 -13.206 1.00 10.00 H new ATOM 0 HE2 TYR A 36 2.831 -16.466 -15.853 1.00 10.00 H new ATOM 0 HH TYR A 36 3.665 -16.819 -13.786 1.00 10.00 H new ATOM 571 N TRP A 37 2.606 -8.997 -16.752 1.00 10.00 N ATOM 572 CA TRP A 37 2.703 -8.000 -15.698 1.00 10.00 C ATOM 573 C TRP A 37 2.405 -8.654 -14.355 1.00 10.00 C ATOM 574 O TRP A 37 1.644 -9.620 -14.266 1.00 10.00 O ATOM 575 CB TRP A 37 1.748 -6.836 -15.968 1.00 10.00 C ATOM 576 CG TRP A 37 2.215 -5.887 -17.027 1.00 10.00 C ATOM 577 CD1 TRP A 37 1.938 -5.964 -18.347 1.00 10.00 C ATOM 578 CD2 TRP A 37 3.063 -4.710 -16.874 1.00 10.00 C ATOM 579 NE1 TRP A 37 2.552 -4.927 -19.017 1.00 10.00 N ATOM 580 CE2 TRP A 37 3.274 -4.126 -18.158 1.00 10.00 C ATOM 581 CE3 TRP A 37 3.675 -4.075 -15.773 1.00 10.00 C ATOM 582 CZ2 TRP A 37 4.066 -2.982 -18.340 1.00 10.00 C ATOM 583 CZ3 TRP A 37 4.478 -2.930 -15.943 1.00 10.00 C ATOM 584 CH2 TRP A 37 4.675 -2.385 -17.223 1.00 10.00 C ATOM 0 H TRP A 37 1.759 -8.933 -17.316 1.00 10.00 H new ATOM 0 HA TRP A 37 3.715 -7.596 -15.676 1.00 10.00 H new ATOM 0 HB2 TRP A 37 0.778 -7.238 -16.260 1.00 10.00 H new ATOM 0 HB3 TRP A 37 1.598 -6.282 -15.041 1.00 10.00 H new ATOM 0 HD1 TRP A 37 1.326 -6.725 -18.809 1.00 10.00 H new ATOM 0 HE1 TRP A 37 2.481 -4.772 -20.023 1.00 10.00 H new ATOM 0 HE3 TRP A 37 3.525 -4.474 -14.781 1.00 10.00 H new ATOM 0 HZ2 TRP A 37 4.206 -2.565 -19.327 1.00 10.00 H new ATOM 0 HZ3 TRP A 37 4.945 -2.469 -15.085 1.00 10.00 H new ATOM 0 HH2 TRP A 37 5.294 -1.509 -17.348 1.00 10.00 H new ATOM 595 N VAL A 38 2.975 -8.074 -13.308 1.00 10.00 N ATOM 596 CA VAL A 38 2.806 -8.444 -11.916 1.00 10.00 C ATOM 597 C VAL A 38 2.604 -7.130 -11.162 1.00 10.00 C ATOM 598 O VAL A 38 3.093 -6.082 -11.599 1.00 10.00 O ATOM 599 CB VAL A 38 4.054 -9.220 -11.434 1.00 10.00 C ATOM 600 CG1 VAL A 38 3.966 -9.606 -9.947 1.00 10.00 C ATOM 601 CG2 VAL A 38 4.281 -10.491 -12.270 1.00 10.00 C ATOM 0 H VAL A 38 3.608 -7.282 -13.419 1.00 10.00 H new ATOM 0 HA VAL A 38 1.955 -9.104 -11.749 1.00 10.00 H new ATOM 0 HB VAL A 38 4.898 -8.542 -11.565 1.00 10.00 H new ATOM 0 HG11 VAL A 38 4.866 -10.149 -9.658 1.00 10.00 H new ATOM 0 HG12 VAL A 38 3.876 -8.704 -9.342 1.00 10.00 H new ATOM 0 HG13 VAL A 38 3.093 -10.239 -9.786 1.00 10.00 H new ATOM 0 HG21 VAL A 38 5.166 -11.013 -11.905 1.00 10.00 H new ATOM 0 HG22 VAL A 38 3.413 -11.144 -12.183 1.00 10.00 H new ATOM 0 HG23 VAL A 38 4.426 -10.218 -13.315 1.00 10.00 H new ATOM 611 N GLY A 39 1.910 -7.155 -10.025 1.00 10.00 N ATOM 612 CA GLY A 39 1.803 -5.975 -9.190 1.00 10.00 C ATOM 613 C GLY A 39 1.361 -6.290 -7.773 1.00 10.00 C ATOM 614 O GLY A 39 0.801 -7.353 -7.491 1.00 10.00 O ATOM 0 H GLY A 39 1.420 -7.975 -9.669 1.00 10.00 H new ATOM 0 HA2 GLY A 39 2.768 -5.469 -9.160 1.00 10.00 H new ATOM 0 HA3 GLY A 39 1.093 -5.281 -9.640 1.00 10.00 H new ATOM 618 N ILE A 40 1.615 -5.314 -6.906 1.00 10.00 N ATOM 619 CA ILE A 40 1.076 -5.210 -5.562 1.00 10.00 C ATOM 620 C ILE A 40 -0.019 -4.171 -5.750 1.00 10.00 C ATOM 621 O ILE A 40 0.264 -3.073 -6.234 1.00 10.00 O ATOM 622 CB ILE A 40 2.153 -4.720 -4.562 1.00 10.00 C ATOM 623 CG1 ILE A 40 3.424 -5.603 -4.591 1.00 10.00 C ATOM 624 CG2 ILE A 40 1.550 -4.663 -3.146 1.00 10.00 C ATOM 625 CD1 ILE A 40 4.560 -5.090 -3.697 1.00 10.00 C ATOM 0 H ILE A 40 2.234 -4.537 -7.138 1.00 10.00 H new ATOM 0 HA ILE A 40 0.723 -6.155 -5.150 1.00 10.00 H new ATOM 0 HB ILE A 40 2.466 -3.720 -4.862 1.00 10.00 H new ATOM 0 HG12 ILE A 40 3.159 -6.614 -4.280 1.00 10.00 H new ATOM 0 HG13 ILE A 40 3.785 -5.669 -5.617 1.00 10.00 H new ATOM 0 HG21 ILE A 40 2.307 -4.318 -2.442 1.00 10.00 H new ATOM 0 HG22 ILE A 40 0.706 -3.974 -3.138 1.00 10.00 H new ATOM 0 HG23 ILE A 40 1.210 -5.657 -2.855 1.00 10.00 H new ATOM 0 HD11 ILE A 40 5.414 -5.763 -3.772 1.00 10.00 H new ATOM 0 HD12 ILE A 40 4.855 -4.092 -4.020 1.00 10.00 H new ATOM 0 HD13 ILE A 40 4.219 -5.051 -2.662 1.00 10.00 H new ATOM 637 N TYR A 41 -1.262 -4.507 -5.433 1.00 10.00 N ATOM 638 CA TYR A 41 -2.382 -3.696 -5.873 1.00 10.00 C ATOM 639 C TYR A 41 -3.444 -3.723 -4.792 1.00 10.00 C ATOM 640 O TYR A 41 -3.766 -4.782 -4.264 1.00 10.00 O ATOM 641 CB TYR A 41 -2.907 -4.252 -7.211 1.00 10.00 C ATOM 642 CG TYR A 41 -2.899 -3.249 -8.348 1.00 10.00 C ATOM 643 CD1 TYR A 41 -3.679 -2.084 -8.250 1.00 10.00 C ATOM 644 CD2 TYR A 41 -2.149 -3.490 -9.516 1.00 10.00 C ATOM 645 CE1 TYR A 41 -3.744 -1.181 -9.324 1.00 10.00 C ATOM 646 CE2 TYR A 41 -2.212 -2.593 -10.599 1.00 10.00 C ATOM 647 CZ TYR A 41 -3.013 -1.435 -10.504 1.00 10.00 C ATOM 648 OH TYR A 41 -3.028 -0.521 -11.511 1.00 10.00 O ATOM 0 H TYR A 41 -1.516 -5.325 -4.880 1.00 10.00 H new ATOM 0 HA TYR A 41 -2.084 -2.660 -6.037 1.00 10.00 H new ATOM 0 HB2 TYR A 41 -2.302 -5.112 -7.496 1.00 10.00 H new ATOM 0 HB3 TYR A 41 -3.925 -4.613 -7.067 1.00 10.00 H new ATOM 0 HD1 TYR A 41 -4.231 -1.882 -7.344 1.00 10.00 H new ATOM 0 HD2 TYR A 41 -1.523 -4.367 -9.581 1.00 10.00 H new ATOM 0 HE1 TYR A 41 -4.353 -0.293 -9.247 1.00 10.00 H new ATOM 0 HE2 TYR A 41 -1.649 -2.790 -11.499 1.00 10.00 H new ATOM 0 HH TYR A 41 -2.109 -0.330 -11.793 1.00 10.00 H new ATOM 658 N GLU A 42 -4.041 -2.573 -4.497 1.00 10.00 N ATOM 659 CA GLU A 42 -5.183 -2.474 -3.604 1.00 10.00 C ATOM 660 C GLU A 42 -6.417 -2.147 -4.452 1.00 10.00 C ATOM 661 O GLU A 42 -7.274 -1.413 -3.985 1.00 10.00 O ATOM 662 CB GLU A 42 -4.888 -1.450 -2.483 1.00 10.00 C ATOM 663 CG GLU A 42 -5.699 -1.735 -1.211 1.00 10.00 C ATOM 664 CD GLU A 42 -5.404 -0.700 -0.111 1.00 10.00 C ATOM 665 OE1 GLU A 42 -4.487 -0.924 0.711 1.00 10.00 O ATOM 666 OE2 GLU A 42 -6.106 0.333 -0.035 1.00 10.00 O ATOM 0 H GLU A 42 -3.740 -1.676 -4.877 1.00 10.00 H new ATOM 0 HA GLU A 42 -5.383 -3.413 -3.088 1.00 10.00 H new ATOM 0 HB2 GLU A 42 -3.824 -1.469 -2.246 1.00 10.00 H new ATOM 0 HB3 GLU A 42 -5.117 -0.446 -2.841 1.00 10.00 H new ATOM 0 HG2 GLU A 42 -6.763 -1.724 -1.447 1.00 10.00 H new ATOM 0 HG3 GLU A 42 -5.464 -2.734 -0.844 1.00 10.00 H new ATOM 673 N VAL A 43 -6.508 -2.639 -5.700 1.00 10.00 N ATOM 674 CA VAL A 43 -7.729 -2.557 -6.514 1.00 10.00 C ATOM 675 C VAL A 43 -7.778 -3.640 -7.603 1.00 10.00 C ATOM 676 O VAL A 43 -8.837 -4.239 -7.796 1.00 10.00 O ATOM 677 CB VAL A 43 -7.937 -1.132 -7.099 1.00 10.00 C ATOM 678 CG1 VAL A 43 -6.787 -0.581 -7.942 1.00 10.00 C ATOM 679 CG2 VAL A 43 -9.229 -1.022 -7.915 1.00 10.00 C ATOM 0 H VAL A 43 -5.733 -3.106 -6.172 1.00 10.00 H new ATOM 0 HA VAL A 43 -8.567 -2.754 -5.845 1.00 10.00 H new ATOM 0 HB VAL A 43 -7.991 -0.517 -6.201 1.00 10.00 H new ATOM 0 HG11 VAL A 43 -7.042 0.417 -8.297 1.00 10.00 H new ATOM 0 HG12 VAL A 43 -5.883 -0.530 -7.335 1.00 10.00 H new ATOM 0 HG13 VAL A 43 -6.615 -1.237 -8.796 1.00 10.00 H new ATOM 0 HG21 VAL A 43 -9.329 -0.008 -8.302 1.00 10.00 H new ATOM 0 HG22 VAL A 43 -9.196 -1.726 -8.746 1.00 10.00 H new ATOM 0 HG23 VAL A 43 -10.083 -1.253 -7.278 1.00 10.00 H new ATOM 689 N TRP A 44 -6.676 -3.884 -8.327 1.00 10.00 N ATOM 690 CA TRP A 44 -6.716 -4.706 -9.534 1.00 10.00 C ATOM 691 C TRP A 44 -7.066 -6.167 -9.209 1.00 10.00 C ATOM 692 O TRP A 44 -6.802 -6.659 -8.109 1.00 10.00 O ATOM 693 CB TRP A 44 -5.395 -4.578 -10.309 1.00 10.00 C ATOM 694 CG TRP A 44 -5.358 -5.193 -11.677 1.00 10.00 C ATOM 695 CD1 TRP A 44 -6.358 -5.169 -12.588 1.00 10.00 C ATOM 696 CD2 TRP A 44 -4.256 -5.897 -12.332 1.00 10.00 C ATOM 697 NE1 TRP A 44 -5.989 -5.877 -13.708 1.00 10.00 N ATOM 698 CE2 TRP A 44 -4.698 -6.351 -13.611 1.00 10.00 C ATOM 699 CE3 TRP A 44 -2.927 -6.205 -11.969 1.00 10.00 C ATOM 700 CZ2 TRP A 44 -3.874 -7.106 -14.460 1.00 10.00 C ATOM 701 CZ3 TRP A 44 -2.086 -6.948 -12.819 1.00 10.00 C ATOM 702 CH2 TRP A 44 -2.560 -7.406 -14.060 1.00 10.00 C ATOM 0 H TRP A 44 -5.751 -3.523 -8.094 1.00 10.00 H new ATOM 0 HA TRP A 44 -7.513 -4.338 -10.179 1.00 10.00 H new ATOM 0 HB2 TRP A 44 -5.157 -3.519 -10.405 1.00 10.00 H new ATOM 0 HB3 TRP A 44 -4.604 -5.029 -9.711 1.00 10.00 H new ATOM 0 HD1 TRP A 44 -7.306 -4.668 -12.455 1.00 10.00 H new ATOM 0 HE1 TRP A 44 -6.597 -6.032 -14.512 1.00 10.00 H new ATOM 0 HE3 TRP A 44 -2.547 -5.863 -11.018 1.00 10.00 H new ATOM 0 HZ2 TRP A 44 -4.246 -7.454 -15.412 1.00 10.00 H new ATOM 0 HZ3 TRP A 44 -1.073 -7.167 -12.516 1.00 10.00 H new ATOM 0 HH2 TRP A 44 -1.917 -7.987 -14.705 1.00 10.00 H new