USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 293 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 156:sc= 0.273 (180deg=-0.123) USER MOD Single : A 7 ASN : amide:sc= -3.9! C(o=-3.9!,f=-4.4!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.912 K(o=-0.91,f=-4.3) USER MOD Single : A 13 ASN :FLIP amide:sc= -2.35 F(o=-3.6!,f=-2.3) USER MOD Single : A 14 HIS : no HD1:sc= -1.1 K(o=-1.1,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 82:sc= 0.266 USER MOD Single : A 19 SER OG : rot 56:sc= 0.985 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0825 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 5:sc= 0.616 USER MOD Single : A 40 ASN : amide:sc= -0.0183 X(o=-0.018,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.076 1.521 -0.749 1.00 0.00 N ATOM 2 CA GLY A 1 2.782 0.273 -0.515 1.00 0.00 C ATOM 3 C GLY A 1 4.267 0.525 -0.242 1.00 0.00 C ATOM 4 O GLY A 1 4.737 0.329 0.877 1.00 0.00 O ATOM 0 H1 GLY A 1 1.221 1.336 -1.311 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.807 1.944 0.162 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.694 2.178 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.336 -0.248 0.332 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.674 -0.378 -1.382 1.00 0.00 H new ATOM 8 N PHE A 2 4.962 0.955 -1.285 1.00 0.00 N ATOM 9 CA PHE A 2 6.383 1.235 -1.171 1.00 0.00 C ATOM 10 C PHE A 2 6.691 2.679 -1.575 1.00 0.00 C ATOM 11 O PHE A 2 7.740 2.955 -2.155 1.00 0.00 O ATOM 12 CB PHE A 2 7.104 0.286 -2.129 1.00 0.00 C ATOM 13 CG PHE A 2 7.965 -0.768 -1.430 1.00 0.00 C ATOM 14 CD1 PHE A 2 7.376 -1.746 -0.690 1.00 0.00 C ATOM 15 CD2 PHE A 2 9.319 -0.727 -1.547 1.00 0.00 C ATOM 16 CE1 PHE A 2 8.175 -2.725 -0.041 1.00 0.00 C ATOM 17 CE2 PHE A 2 10.119 -1.705 -0.898 1.00 0.00 C ATOM 18 CZ PHE A 2 9.529 -2.683 -0.159 1.00 0.00 C ATOM 0 H PHE A 2 4.568 1.116 -2.212 1.00 0.00 H new ATOM 0 HA PHE A 2 6.708 1.097 -0.140 1.00 0.00 H new ATOM 0 HB2 PHE A 2 6.364 -0.218 -2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 2 7.736 0.871 -2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.301 -1.778 -0.596 1.00 0.00 H new ATOM 0 HD2 PHE A 2 9.787 0.050 -2.134 1.00 0.00 H new ATOM 0 HE1 PHE A 2 7.707 -3.502 0.546 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.194 -1.672 -0.991 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.137 -3.427 0.335 1.00 0.00 H new ATOM 28 N GLY A 3 5.756 3.562 -1.253 1.00 0.00 N ATOM 29 CA GLY A 3 5.914 4.970 -1.576 1.00 0.00 C ATOM 30 C GLY A 3 4.564 5.690 -1.562 1.00 0.00 C ATOM 31 O GLY A 3 4.426 6.747 -0.948 1.00 0.00 O ATOM 0 H GLY A 3 4.887 3.329 -0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.587 5.438 -0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.375 5.072 -2.559 1.00 0.00 H new ATOM 35 N CYS A 4 3.603 5.090 -2.248 1.00 0.00 N ATOM 36 CA CYS A 4 2.269 5.660 -2.322 1.00 0.00 C ATOM 37 C CYS A 4 1.620 5.548 -0.941 1.00 0.00 C ATOM 38 O CYS A 4 1.930 4.634 -0.178 1.00 0.00 O ATOM 39 CB CYS A 4 1.425 4.986 -3.405 1.00 0.00 C ATOM 40 SG CYS A 4 2.208 4.919 -5.058 1.00 0.00 S ATOM 0 H CYS A 4 3.722 4.215 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 4 2.336 6.710 -2.606 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.195 3.969 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.476 5.516 -3.489 1.00 0.00 H new ATOM 45 N PRO A 5 0.708 6.516 -0.654 1.00 0.00 N ATOM 46 CA PRO A 5 0.400 7.563 -1.613 1.00 0.00 C ATOM 47 C PRO A 5 1.527 8.595 -1.679 1.00 0.00 C ATOM 48 O PRO A 5 2.306 8.729 -0.737 1.00 0.00 O ATOM 49 CB PRO A 5 -0.920 8.152 -1.142 1.00 0.00 C ATOM 50 CG PRO A 5 -1.066 7.735 0.312 1.00 0.00 C ATOM 51 CD PRO A 5 -0.050 6.639 0.588 1.00 0.00 C ATOM 0 HA PRO A 5 0.311 7.187 -2.632 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.920 9.238 -1.239 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -1.750 7.778 -1.741 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.898 8.586 0.972 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.077 7.376 0.506 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.599 6.902 1.424 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.540 5.701 0.848 1.00 0.00 H new ATOM 59 N GLY A 6 1.577 9.298 -2.801 1.00 0.00 N ATOM 60 CA GLY A 6 2.596 10.315 -3.003 1.00 0.00 C ATOM 61 C GLY A 6 3.945 9.679 -3.342 1.00 0.00 C ATOM 62 O GLY A 6 4.933 9.901 -2.644 1.00 0.00 O ATOM 0 H GLY A 6 0.928 9.184 -3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.293 10.984 -3.808 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.692 10.922 -2.103 1.00 0.00 H new ATOM 66 N ASN A 7 3.944 8.902 -4.415 1.00 0.00 N ATOM 67 CA ASN A 7 5.156 8.232 -4.855 1.00 0.00 C ATOM 68 C ASN A 7 4.799 7.184 -5.911 1.00 0.00 C ATOM 69 O ASN A 7 4.722 5.994 -5.609 1.00 0.00 O ATOM 70 CB ASN A 7 5.843 7.516 -3.692 1.00 0.00 C ATOM 71 CG ASN A 7 7.242 8.087 -3.445 1.00 0.00 C ATOM 72 OD1 ASN A 7 7.955 8.466 -4.359 1.00 0.00 O ATOM 73 ND2 ASN A 7 7.592 8.127 -2.163 1.00 0.00 N ATOM 0 H ASN A 7 3.123 8.721 -4.993 1.00 0.00 H new ATOM 0 HA ASN A 7 5.829 8.986 -5.262 1.00 0.00 H new ATOM 0 HB2 ASN A 7 5.240 7.619 -2.790 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.914 6.450 -3.908 1.00 0.00 H new ATOM 0 HD21 ASN A 7 8.506 8.491 -1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.946 7.793 -1.447 1.00 0.00 H new ATOM 80 N GLN A 8 4.592 7.664 -7.129 1.00 0.00 N ATOM 81 CA GLN A 8 4.245 6.783 -8.231 1.00 0.00 C ATOM 82 C GLN A 8 5.509 6.319 -8.958 1.00 0.00 C ATOM 83 O GLN A 8 5.485 5.322 -9.677 1.00 0.00 O ATOM 84 CB GLN A 8 3.277 7.468 -9.198 1.00 0.00 C ATOM 85 CG GLN A 8 2.250 6.474 -9.743 1.00 0.00 C ATOM 86 CD GLN A 8 1.697 6.941 -11.091 1.00 0.00 C ATOM 87 OE1 GLN A 8 2.206 6.609 -12.148 1.00 0.00 O ATOM 88 NE2 GLN A 8 0.628 7.727 -10.995 1.00 0.00 N ATOM 0 H GLN A 8 4.658 8.651 -7.377 1.00 0.00 H new ATOM 0 HA GLN A 8 3.740 5.907 -7.824 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.764 8.283 -8.688 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.834 7.910 -10.024 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.712 5.493 -9.855 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.433 6.362 -9.030 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.252 7.967 -10.078 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.184 8.090 -11.839 1.00 0.00 H new ATOM 97 N LEU A 9 6.582 7.066 -8.745 1.00 0.00 N ATOM 98 CA LEU A 9 7.854 6.744 -9.371 1.00 0.00 C ATOM 99 C LEU A 9 8.605 5.735 -8.501 1.00 0.00 C ATOM 100 O LEU A 9 9.443 4.983 -8.998 1.00 0.00 O ATOM 101 CB LEU A 9 8.648 8.019 -9.658 1.00 0.00 C ATOM 102 CG LEU A 9 9.470 8.575 -8.492 1.00 0.00 C ATOM 103 CD1 LEU A 9 10.895 8.908 -8.936 1.00 0.00 C ATOM 104 CD2 LEU A 9 8.771 9.777 -7.854 1.00 0.00 C ATOM 0 H LEU A 9 6.597 7.893 -8.148 1.00 0.00 H new ATOM 0 HA LEU A 9 7.692 6.272 -10.340 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.323 7.823 -10.491 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.952 8.791 -9.986 1.00 0.00 H new ATOM 0 HG LEU A 9 9.545 7.803 -7.726 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.457 9.301 -8.089 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.381 8.005 -9.307 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.864 9.655 -9.729 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.375 10.153 -7.028 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.645 10.563 -8.599 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.794 9.473 -7.479 1.00 0.00 H new ATOM 116 N LYS A 10 8.277 5.749 -7.217 1.00 0.00 N ATOM 117 CA LYS A 10 8.911 4.844 -6.273 1.00 0.00 C ATOM 118 C LYS A 10 8.407 3.421 -6.520 1.00 0.00 C ATOM 119 O LYS A 10 9.064 2.452 -6.143 1.00 0.00 O ATOM 120 CB LYS A 10 8.697 5.332 -4.839 1.00 0.00 C ATOM 121 CG LYS A 10 9.996 5.253 -4.033 1.00 0.00 C ATOM 122 CD LYS A 10 9.742 5.539 -2.552 1.00 0.00 C ATOM 123 CE LYS A 10 11.041 5.908 -1.833 1.00 0.00 C ATOM 124 NZ LYS A 10 10.769 6.832 -0.710 1.00 0.00 N ATOM 0 H LYS A 10 7.581 6.373 -6.808 1.00 0.00 H new ATOM 0 HA LYS A 10 9.990 4.830 -6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.334 6.360 -4.851 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.928 4.728 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.438 4.263 -4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.716 5.970 -4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.024 6.353 -2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.297 4.663 -2.080 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.526 5.006 -1.460 1.00 0.00 H new ATOM 0 HE3 LYS A 10 11.732 6.374 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.662 7.072 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.327 7.700 -1.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.127 6.375 -0.032 1.00 0.00 H new ATOM 137 N CYS A 11 7.245 3.341 -7.152 1.00 0.00 N ATOM 138 CA CYS A 11 6.645 2.052 -7.453 1.00 0.00 C ATOM 139 C CYS A 11 7.346 1.473 -8.684 1.00 0.00 C ATOM 140 O CYS A 11 7.563 0.265 -8.768 1.00 0.00 O ATOM 141 CB CYS A 11 5.134 2.166 -7.658 1.00 0.00 C ATOM 142 SG CYS A 11 4.197 2.707 -6.183 1.00 0.00 S ATOM 0 H CYS A 11 6.703 4.147 -7.464 1.00 0.00 H new ATOM 0 HA CYS A 11 6.781 1.378 -6.607 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.944 2.869 -8.469 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.751 1.197 -7.979 1.00 0.00 H new ATOM 147 N ASN A 12 7.681 2.362 -9.609 1.00 0.00 N ATOM 148 CA ASN A 12 8.352 1.953 -10.830 1.00 0.00 C ATOM 149 C ASN A 12 9.813 1.621 -10.518 1.00 0.00 C ATOM 150 O ASN A 12 10.381 0.698 -11.098 1.00 0.00 O ATOM 151 CB ASN A 12 8.334 3.076 -11.870 1.00 0.00 C ATOM 152 CG ASN A 12 9.124 2.679 -13.118 1.00 0.00 C ATOM 153 OD1 ASN A 12 9.415 1.519 -13.359 1.00 0.00 O ATOM 154 ND2 ASN A 12 9.455 3.705 -13.898 1.00 0.00 N ATOM 0 H ASN A 12 7.500 3.363 -9.536 1.00 0.00 H new ATOM 0 HA ASN A 12 7.828 1.084 -11.228 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.305 3.306 -12.145 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.759 3.983 -11.439 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.984 3.544 -14.755 1.00 0.00 H new ATOM 0 HD22 ASN A 12 9.180 4.652 -13.638 1.00 0.00 H new ATOM 161 N ASN A 13 10.378 2.393 -9.602 1.00 0.00 N ATOM 162 CA ASN A 13 11.761 2.193 -9.205 1.00 0.00 C ATOM 163 C ASN A 13 11.868 0.915 -8.370 1.00 0.00 C ATOM 164 O ASN A 13 12.861 0.193 -8.458 1.00 0.00 O ATOM 165 CB ASN A 13 12.264 3.358 -8.351 1.00 0.00 C ATOM 166 CG ASN A 13 12.157 4.681 -9.111 1.00 0.00 C ATOM 167 OD1 ASN A 13 12.199 5.759 -8.331 1.00 0.00 O flip ATOM 168 ND2 ASN A 13 12.044 4.723 -10.325 1.00 0.00 N flip ATOM 0 H ASN A 13 9.903 3.158 -9.123 1.00 0.00 H new ATOM 0 HA ASN A 13 12.364 2.123 -10.110 1.00 0.00 H new ATOM 0 HB2 ASN A 13 11.684 3.416 -7.430 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.301 3.182 -8.064 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.018 3.858 -10.865 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.975 5.623 -10.800 1.00 0.00 H new ATOM 175 N HIS A 14 10.833 0.673 -7.580 1.00 0.00 N ATOM 176 CA HIS A 14 10.798 -0.505 -6.732 1.00 0.00 C ATOM 177 C HIS A 14 10.532 -1.746 -7.586 1.00 0.00 C ATOM 178 O HIS A 14 11.028 -2.830 -7.283 1.00 0.00 O ATOM 179 CB HIS A 14 9.777 -0.332 -5.604 1.00 0.00 C ATOM 180 CG HIS A 14 9.244 -1.633 -5.054 1.00 0.00 C ATOM 181 ND1 HIS A 14 9.873 -2.333 -4.039 1.00 0.00 N ATOM 182 CD2 HIS A 14 8.133 -2.353 -5.387 1.00 0.00 C ATOM 183 CE1 HIS A 14 9.166 -3.423 -3.782 1.00 0.00 C ATOM 184 NE2 HIS A 14 8.089 -3.434 -4.618 1.00 0.00 N ATOM 0 H HIS A 14 10.012 1.274 -7.509 1.00 0.00 H new ATOM 0 HA HIS A 14 11.767 -0.639 -6.251 1.00 0.00 H new ATOM 0 HB2 HIS A 14 10.239 0.232 -4.793 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.942 0.264 -5.972 1.00 0.00 H new ATOM 0 HD2 HIS A 14 7.413 -2.088 -6.147 1.00 0.00 H new ATOM 0 HE1 HIS A 14 9.401 -4.172 -3.040 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.368 -4.155 -4.648 1.00 0.00 H new ATOM 192 N CYS A 15 9.751 -1.545 -8.637 1.00 0.00 N ATOM 193 CA CYS A 15 9.413 -2.634 -9.537 1.00 0.00 C ATOM 194 C CYS A 15 10.641 -2.947 -10.395 1.00 0.00 C ATOM 195 O CYS A 15 10.849 -4.091 -10.793 1.00 0.00 O ATOM 196 CB CYS A 15 8.189 -2.301 -10.394 1.00 0.00 C ATOM 197 SG CYS A 15 6.606 -2.242 -9.480 1.00 0.00 S ATOM 0 H CYS A 15 9.343 -0.644 -8.885 1.00 0.00 H new ATOM 0 HA CYS A 15 9.141 -3.516 -8.958 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.351 -1.336 -10.875 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.106 -3.043 -11.188 1.00 0.00 H new ATOM 202 N LYS A 16 11.423 -1.909 -10.652 1.00 0.00 N ATOM 203 CA LYS A 16 12.625 -2.059 -11.455 1.00 0.00 C ATOM 204 C LYS A 16 13.749 -2.623 -10.582 1.00 0.00 C ATOM 205 O LYS A 16 14.674 -3.257 -11.089 1.00 0.00 O ATOM 206 CB LYS A 16 12.983 -0.737 -12.137 1.00 0.00 C ATOM 207 CG LYS A 16 14.100 -0.014 -11.382 1.00 0.00 C ATOM 208 CD LYS A 16 14.082 1.486 -11.679 1.00 0.00 C ATOM 209 CE LYS A 16 15.173 1.860 -12.684 1.00 0.00 C ATOM 210 NZ LYS A 16 16.196 2.717 -12.043 1.00 0.00 N ATOM 0 H LYS A 16 11.248 -0.961 -10.319 1.00 0.00 H new ATOM 0 HA LYS A 16 12.457 -2.773 -12.262 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.297 -0.927 -13.163 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.101 -0.099 -12.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.984 -0.177 -10.311 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.066 -0.433 -11.666 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.106 1.770 -12.074 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.227 2.045 -10.755 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.640 0.956 -13.076 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.731 2.383 -13.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.929 2.962 -12.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.749 3.587 -11.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.630 2.205 -11.249 1.00 0.00 H new ATOM 223 N SER A 17 13.631 -2.372 -9.287 1.00 0.00 N ATOM 224 CA SER A 17 14.625 -2.848 -8.339 1.00 0.00 C ATOM 225 C SER A 17 14.384 -4.326 -8.025 1.00 0.00 C ATOM 226 O SER A 17 15.330 -5.081 -7.811 1.00 0.00 O ATOM 227 CB SER A 17 14.599 -2.021 -7.053 1.00 0.00 C ATOM 228 OG SER A 17 15.338 -0.809 -7.182 1.00 0.00 O ATOM 0 H SER A 17 12.863 -1.845 -8.871 1.00 0.00 H new ATOM 0 HA SER A 17 15.610 -2.736 -8.791 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.566 -1.790 -6.792 1.00 0.00 H new ATOM 0 HB3 SER A 17 15.011 -2.611 -6.234 1.00 0.00 H new ATOM 0 HG SER A 17 14.782 -0.132 -7.623 1.00 0.00 H new ATOM 234 N ILE A 18 13.111 -4.695 -8.009 1.00 0.00 N ATOM 235 CA ILE A 18 12.734 -6.068 -7.725 1.00 0.00 C ATOM 236 C ILE A 18 12.964 -6.924 -8.971 1.00 0.00 C ATOM 237 O ILE A 18 13.705 -7.905 -8.928 1.00 0.00 O ATOM 238 CB ILE A 18 11.301 -6.131 -7.192 1.00 0.00 C ATOM 239 CG1 ILE A 18 10.294 -5.757 -8.282 1.00 0.00 C ATOM 240 CG2 ILE A 18 11.141 -5.263 -5.942 1.00 0.00 C ATOM 241 CD1 ILE A 18 8.891 -5.584 -7.696 1.00 0.00 C ATOM 0 H ILE A 18 12.328 -4.066 -8.188 1.00 0.00 H new ATOM 0 HA ILE A 18 13.362 -6.479 -6.935 1.00 0.00 H new ATOM 0 HB ILE A 18 11.091 -7.159 -6.898 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.605 -4.833 -8.768 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.279 -6.531 -9.049 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.113 -5.326 -5.584 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.818 -5.616 -5.164 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.377 -4.227 -6.186 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.195 -5.318 -8.491 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.573 -6.518 -7.232 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.905 -4.793 -6.947 1.00 0.00 H new ATOM 253 N SER A 19 12.315 -6.522 -10.055 1.00 0.00 N ATOM 254 CA SER A 19 12.440 -7.240 -11.312 1.00 0.00 C ATOM 255 C SER A 19 11.140 -7.129 -12.109 1.00 0.00 C ATOM 256 O SER A 19 10.434 -8.119 -12.294 1.00 0.00 O ATOM 257 CB SER A 19 12.793 -8.710 -11.074 1.00 0.00 C ATOM 258 OG SER A 19 14.201 -8.917 -11.007 1.00 0.00 O ATOM 0 H SER A 19 11.701 -5.708 -10.088 1.00 0.00 H new ATOM 0 HA SER A 19 13.250 -6.788 -11.885 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.332 -9.048 -10.146 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.375 -9.318 -11.877 1.00 0.00 H new ATOM 0 HG SER A 19 14.584 -8.338 -10.316 1.00 0.00 H new ATOM 264 N CYS A 20 10.863 -5.914 -12.562 1.00 0.00 N ATOM 265 CA CYS A 20 9.659 -5.660 -13.336 1.00 0.00 C ATOM 266 C CYS A 20 9.928 -4.477 -14.268 1.00 0.00 C ATOM 267 O CYS A 20 11.053 -3.984 -14.343 1.00 0.00 O ATOM 268 CB CYS A 20 8.449 -5.413 -12.434 1.00 0.00 C ATOM 269 SG CYS A 20 7.309 -6.836 -12.272 1.00 0.00 S ATOM 0 H CYS A 20 11.452 -5.095 -12.408 1.00 0.00 H new ATOM 0 HA CYS A 20 9.413 -6.540 -13.930 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.804 -5.135 -11.442 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.891 -4.561 -12.823 1.00 0.00 H new ATOM 274 N ARG A 21 8.877 -4.055 -14.955 1.00 0.00 N ATOM 275 CA ARG A 21 8.986 -2.939 -15.878 1.00 0.00 C ATOM 276 C ARG A 21 8.654 -1.626 -15.166 1.00 0.00 C ATOM 277 O ARG A 21 9.499 -0.736 -15.074 1.00 0.00 O ATOM 278 CB ARG A 21 8.042 -3.116 -17.070 1.00 0.00 C ATOM 279 CG ARG A 21 8.554 -4.204 -18.017 1.00 0.00 C ATOM 280 CD ARG A 21 8.319 -3.814 -19.478 1.00 0.00 C ATOM 281 NE ARG A 21 9.497 -3.091 -20.004 1.00 0.00 N ATOM 282 CZ ARG A 21 9.526 -2.457 -21.196 1.00 0.00 C ATOM 283 NH1 ARG A 21 8.438 -2.452 -21.996 1.00 0.00 N ATOM 284 NH2 ARG A 21 10.634 -1.842 -21.567 1.00 0.00 N ATOM 0 H ARG A 21 7.946 -4.466 -14.891 1.00 0.00 H new ATOM 0 HA ARG A 21 10.013 -2.910 -16.242 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.046 -3.378 -16.714 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.950 -2.173 -17.609 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.618 -4.368 -17.847 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.048 -5.145 -17.802 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.133 -4.706 -20.076 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.431 -3.186 -19.557 1.00 0.00 H new ATOM 0 HE ARG A 21 10.340 -3.070 -19.431 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.586 -2.929 -21.701 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.468 -1.971 -22.895 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.451 -1.851 -20.956 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.673 -1.358 -22.464 1.00 0.00 H new ATOM 297 N ALA A 22 7.425 -1.547 -14.680 1.00 0.00 N ATOM 298 CA ALA A 22 6.972 -0.358 -13.978 1.00 0.00 C ATOM 299 C ALA A 22 5.603 -0.631 -13.352 1.00 0.00 C ATOM 300 O ALA A 22 4.799 -1.377 -13.909 1.00 0.00 O ATOM 301 CB ALA A 22 6.944 0.826 -14.946 1.00 0.00 C ATOM 0 H ALA A 22 6.728 -2.287 -14.758 1.00 0.00 H new ATOM 0 HA ALA A 22 7.659 -0.104 -13.171 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.604 1.718 -14.420 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.945 0.997 -15.341 1.00 0.00 H new ATOM 0 HB3 ALA A 22 6.262 0.608 -15.768 1.00 0.00 H new ATOM 307 N GLY A 23 5.380 -0.012 -12.202 1.00 0.00 N ATOM 308 CA GLY A 23 4.122 -0.179 -11.493 1.00 0.00 C ATOM 309 C GLY A 23 3.403 1.162 -11.330 1.00 0.00 C ATOM 310 O GLY A 23 3.873 2.186 -11.823 1.00 0.00 O ATOM 0 H GLY A 23 6.049 0.606 -11.743 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.483 -0.875 -12.037 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.308 -0.618 -10.513 1.00 0.00 H new ATOM 314 N TYR A 24 2.275 1.111 -10.636 1.00 0.00 N ATOM 315 CA TYR A 24 1.487 2.309 -10.402 1.00 0.00 C ATOM 316 C TYR A 24 0.692 2.196 -9.099 1.00 0.00 C ATOM 317 O TYR A 24 0.578 1.112 -8.529 1.00 0.00 O ATOM 318 CB TYR A 24 0.509 2.407 -11.575 1.00 0.00 C ATOM 319 CG TYR A 24 -0.505 1.263 -11.636 1.00 0.00 C ATOM 320 CD1 TYR A 24 -1.492 1.164 -10.677 1.00 0.00 C ATOM 321 CD2 TYR A 24 -0.433 0.330 -12.650 1.00 0.00 C ATOM 322 CE1 TYR A 24 -2.447 0.087 -10.735 1.00 0.00 C ATOM 323 CE2 TYR A 24 -1.387 -0.746 -12.708 1.00 0.00 C ATOM 324 CZ TYR A 24 -2.348 -0.814 -11.747 1.00 0.00 C ATOM 325 OH TYR A 24 -3.249 -1.831 -11.802 1.00 0.00 O ATOM 0 H TYR A 24 1.889 0.259 -10.229 1.00 0.00 H new ATOM 0 HA TYR A 24 2.133 3.183 -10.322 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.029 3.353 -11.508 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.075 2.427 -12.506 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.549 1.894 -9.883 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.340 0.407 -13.401 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.224 -0.002 -9.991 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.341 -1.483 -13.496 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.057 -2.397 -12.579 1.00 0.00 H new ATOM 335 N CYS A 25 0.164 3.330 -8.665 1.00 0.00 N ATOM 336 CA CYS A 25 -0.617 3.373 -7.440 1.00 0.00 C ATOM 337 C CYS A 25 -2.083 3.122 -7.796 1.00 0.00 C ATOM 338 O CYS A 25 -2.704 3.925 -8.491 1.00 0.00 O ATOM 339 CB CYS A 25 -0.429 4.696 -6.695 1.00 0.00 C ATOM 340 SG CYS A 25 1.313 5.214 -6.479 1.00 0.00 S ATOM 0 H CYS A 25 0.261 4.227 -9.140 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.271 2.596 -6.758 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.962 5.479 -7.234 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.893 4.613 -5.712 1.00 0.00 H new ATOM 345 N ASP A 26 -2.595 2.003 -7.305 1.00 0.00 N ATOM 346 CA ASP A 26 -3.977 1.636 -7.562 1.00 0.00 C ATOM 347 C ASP A 26 -4.849 2.894 -7.533 1.00 0.00 C ATOM 348 O ASP A 26 -5.235 3.360 -6.463 1.00 0.00 O ATOM 349 CB ASP A 26 -4.501 0.674 -6.494 1.00 0.00 C ATOM 350 CG ASP A 26 -5.078 -0.637 -7.031 1.00 0.00 C ATOM 351 OD1 ASP A 26 -4.356 -1.466 -7.604 1.00 0.00 O ATOM 352 OD2 ASP A 26 -6.344 -0.794 -6.839 1.00 0.00 O ATOM 0 H ASP A 26 -2.077 1.338 -6.730 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.020 1.150 -8.537 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.688 0.441 -5.806 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -5.272 1.183 -5.915 1.00 0.00 H new ATOM 358 N ALA A 27 -5.133 3.406 -8.722 1.00 0.00 N ATOM 359 CA ALA A 27 -5.950 4.600 -8.846 1.00 0.00 C ATOM 360 C ALA A 27 -7.354 4.309 -8.312 1.00 0.00 C ATOM 361 O ALA A 27 -8.156 5.224 -8.132 1.00 0.00 O ATOM 362 CB ALA A 27 -5.965 5.060 -10.305 1.00 0.00 C ATOM 0 H ALA A 27 -4.811 3.015 -9.608 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.533 5.414 -8.252 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.578 5.956 -10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -4.948 5.282 -10.627 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -6.380 4.270 -10.931 1.00 0.00 H new ATOM 368 N ALA A 28 -7.609 3.030 -8.075 1.00 0.00 N ATOM 369 CA ALA A 28 -8.902 2.608 -7.565 1.00 0.00 C ATOM 370 C ALA A 28 -8.828 2.478 -6.043 1.00 0.00 C ATOM 371 O ALA A 28 -9.810 2.111 -5.399 1.00 0.00 O ATOM 372 CB ALA A 28 -9.314 1.298 -8.243 1.00 0.00 C ATOM 0 H ALA A 28 -6.942 2.273 -8.227 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.667 3.350 -7.795 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.284 0.980 -7.861 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -9.380 1.451 -9.320 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.571 0.529 -8.031 1.00 0.00 H new ATOM 378 N THR A 29 -7.655 2.786 -5.510 1.00 0.00 N ATOM 379 CA THR A 29 -7.440 2.709 -4.076 1.00 0.00 C ATOM 380 C THR A 29 -6.868 4.027 -3.551 1.00 0.00 C ATOM 381 O THR A 29 -6.232 4.055 -2.498 1.00 0.00 O ATOM 382 CB THR A 29 -6.542 1.502 -3.797 1.00 0.00 C ATOM 383 OG1 THR A 29 -6.943 1.064 -2.501 1.00 0.00 O ATOM 384 CG2 THR A 29 -5.073 1.893 -3.621 1.00 0.00 C ATOM 0 H THR A 29 -6.843 3.090 -6.047 1.00 0.00 H new ATOM 0 HA THR A 29 -8.379 2.564 -3.542 1.00 0.00 H new ATOM 0 HB THR A 29 -6.631 0.786 -4.614 1.00 0.00 H new ATOM 0 HG1 THR A 29 -6.412 0.282 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.480 1.000 -3.425 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.714 2.375 -4.530 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.978 2.583 -2.782 1.00 0.00 H new ATOM 392 N LEU A 30 -7.115 5.086 -4.307 1.00 0.00 N ATOM 393 CA LEU A 30 -6.632 6.403 -3.931 1.00 0.00 C ATOM 394 C LEU A 30 -5.106 6.431 -4.034 1.00 0.00 C ATOM 395 O LEU A 30 -4.435 7.036 -3.199 1.00 0.00 O ATOM 396 CB LEU A 30 -7.162 6.794 -2.550 1.00 0.00 C ATOM 397 CG LEU A 30 -8.670 6.642 -2.342 1.00 0.00 C ATOM 398 CD1 LEU A 30 -9.063 6.984 -0.904 1.00 0.00 C ATOM 399 CD2 LEU A 30 -9.451 7.473 -3.362 1.00 0.00 C ATOM 0 H LEU A 30 -7.644 5.059 -5.179 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.012 7.158 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.649 6.190 -1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.892 7.833 -2.360 1.00 0.00 H new ATOM 0 HG LEU A 30 -8.933 5.597 -2.508 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -10.140 6.868 -0.784 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.547 6.314 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.783 8.014 -0.685 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -10.520 7.347 -3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.188 8.525 -3.252 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.202 7.140 -4.370 1.00 0.00 H new ATOM 411 N TRP A 31 -4.603 5.769 -5.066 1.00 0.00 N ATOM 412 CA TRP A 31 -3.168 5.710 -5.289 1.00 0.00 C ATOM 413 C TRP A 31 -2.487 5.496 -3.936 1.00 0.00 C ATOM 414 O TRP A 31 -1.878 6.416 -3.391 1.00 0.00 O ATOM 415 CB TRP A 31 -2.674 6.963 -6.015 1.00 0.00 C ATOM 416 CG TRP A 31 -3.232 7.123 -7.432 1.00 0.00 C ATOM 417 CD1 TRP A 31 -2.591 6.946 -8.595 1.00 0.00 C ATOM 418 CD2 TRP A 31 -4.578 7.500 -7.787 1.00 0.00 C ATOM 419 NE1 TRP A 31 -3.422 7.181 -9.670 1.00 0.00 N ATOM 420 CE2 TRP A 31 -4.669 7.528 -9.164 1.00 0.00 C ATOM 421 CE3 TRP A 31 -5.682 7.807 -6.974 1.00 0.00 C ATOM 422 CZ2 TRP A 31 -5.846 7.859 -9.848 1.00 0.00 C ATOM 423 CZ3 TRP A 31 -6.851 8.135 -7.673 1.00 0.00 C ATOM 424 CH2 TRP A 31 -6.959 8.169 -9.058 1.00 0.00 C ATOM 0 H TRP A 31 -5.163 5.269 -5.757 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.914 4.875 -5.942 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -2.944 7.841 -5.428 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -1.585 6.936 -6.065 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -1.554 6.656 -8.680 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -3.168 7.113 -10.656 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -5.633 7.791 -5.895 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.892 7.874 -10.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -7.730 8.379 -7.095 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -7.897 8.433 -9.523 1.00 0.00 H new ATOM 435 N LEU A 32 -2.613 4.278 -3.432 1.00 0.00 N ATOM 436 CA LEU A 32 -2.017 3.931 -2.152 1.00 0.00 C ATOM 437 C LEU A 32 -1.132 2.695 -2.326 1.00 0.00 C ATOM 438 O LEU A 32 -0.016 2.649 -1.808 1.00 0.00 O ATOM 439 CB LEU A 32 -3.101 3.767 -1.084 1.00 0.00 C ATOM 440 CG LEU A 32 -2.718 2.926 0.134 1.00 0.00 C ATOM 441 CD1 LEU A 32 -1.337 3.321 0.663 1.00 0.00 C ATOM 442 CD2 LEU A 32 -3.793 3.013 1.221 1.00 0.00 C ATOM 0 H LEU A 32 -3.119 3.518 -3.886 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.374 4.737 -1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.396 4.758 -0.739 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.978 3.318 -1.550 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.657 1.883 -0.178 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.090 2.707 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.591 3.166 -0.116 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.345 4.372 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.496 2.406 2.076 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.909 4.050 1.535 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.740 2.645 0.826 1.00 0.00 H new ATOM 454 N ARG A 33 -1.662 1.724 -3.055 1.00 0.00 N ATOM 455 CA ARG A 33 -0.934 0.491 -3.302 1.00 0.00 C ATOM 456 C ARG A 33 0.177 0.727 -4.329 1.00 0.00 C ATOM 457 O ARG A 33 0.323 1.833 -4.845 1.00 0.00 O ATOM 458 CB ARG A 33 -1.867 -0.607 -3.813 1.00 0.00 C ATOM 459 CG ARG A 33 -1.731 -1.878 -2.973 1.00 0.00 C ATOM 460 CD ARG A 33 -1.290 -3.062 -3.837 1.00 0.00 C ATOM 461 NE ARG A 33 -1.607 -4.335 -3.151 1.00 0.00 N ATOM 462 CZ ARG A 33 -2.860 -4.787 -2.935 1.00 0.00 C ATOM 463 NH1 ARG A 33 -3.928 -4.073 -3.351 1.00 0.00 N ATOM 464 NH2 ARG A 33 -3.027 -5.938 -2.312 1.00 0.00 N ATOM 0 H ARG A 33 -2.587 1.766 -3.483 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.497 0.169 -2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.898 -0.256 -3.783 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.636 -0.829 -4.855 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.006 -1.715 -2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.684 -2.106 -2.496 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.793 -3.025 -4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.219 -3.001 -4.032 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.829 -4.906 -2.821 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.791 -3.184 -3.833 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.872 -4.422 -3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.216 -6.472 -2.001 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.968 -6.294 -2.141 1.00 0.00 H new ATOM 477 N CYS A 34 0.929 -0.331 -4.593 1.00 0.00 N ATOM 478 CA CYS A 34 2.020 -0.252 -5.549 1.00 0.00 C ATOM 479 C CYS A 34 2.036 -1.545 -6.367 1.00 0.00 C ATOM 480 O CYS A 34 2.755 -2.486 -6.033 1.00 0.00 O ATOM 481 CB CYS A 34 3.361 0.002 -4.856 1.00 0.00 C ATOM 482 SG CYS A 34 3.873 1.757 -4.794 1.00 0.00 S ATOM 0 H CYS A 34 0.804 -1.247 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 34 1.863 0.596 -6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.306 -0.382 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.134 -0.569 -5.371 1.00 0.00 H new ATOM 487 N THR A 35 1.235 -1.550 -7.422 1.00 0.00 N ATOM 488 CA THR A 35 1.148 -2.712 -8.290 1.00 0.00 C ATOM 489 C THR A 35 2.245 -2.665 -9.355 1.00 0.00 C ATOM 490 O THR A 35 2.457 -1.631 -9.987 1.00 0.00 O ATOM 491 CB THR A 35 -0.265 -2.761 -8.874 1.00 0.00 C ATOM 492 OG1 THR A 35 -0.718 -4.079 -8.579 1.00 0.00 O ATOM 493 CG2 THR A 35 -0.269 -2.699 -10.403 1.00 0.00 C ATOM 0 H THR A 35 0.640 -0.768 -7.696 1.00 0.00 H new ATOM 0 HA THR A 35 1.317 -3.634 -7.735 1.00 0.00 H new ATOM 0 HB THR A 35 -0.851 -1.933 -8.475 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.629 -4.196 -8.922 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.296 -2.737 -10.766 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.197 -1.770 -10.731 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.289 -3.546 -10.803 1.00 0.00 H new ATOM 501 N CYS A 36 2.913 -3.797 -9.522 1.00 0.00 N ATOM 502 CA CYS A 36 3.983 -3.899 -10.500 1.00 0.00 C ATOM 503 C CYS A 36 3.395 -4.455 -11.798 1.00 0.00 C ATOM 504 O CYS A 36 2.930 -5.592 -11.836 1.00 0.00 O ATOM 505 CB CYS A 36 5.141 -4.755 -9.984 1.00 0.00 C ATOM 506 SG CYS A 36 6.175 -3.956 -8.704 1.00 0.00 S ATOM 0 H CYS A 36 2.734 -4.652 -8.996 1.00 0.00 H new ATOM 0 HA CYS A 36 4.404 -2.911 -10.687 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.736 -5.682 -9.578 1.00 0.00 H new ATOM 0 HB3 CYS A 36 5.777 -5.027 -10.827 1.00 0.00 H new ATOM 511 N THR A 37 3.436 -3.626 -12.832 1.00 0.00 N ATOM 512 CA THR A 37 2.914 -4.021 -14.129 1.00 0.00 C ATOM 513 C THR A 37 4.053 -4.186 -15.135 1.00 0.00 C ATOM 514 O THR A 37 5.029 -3.437 -15.103 1.00 0.00 O ATOM 515 CB THR A 37 1.873 -2.983 -14.554 1.00 0.00 C ATOM 516 OG1 THR A 37 2.627 -1.788 -14.734 1.00 0.00 O ATOM 517 CG2 THR A 37 0.894 -2.640 -13.430 1.00 0.00 C ATOM 0 H THR A 37 3.823 -2.683 -12.797 1.00 0.00 H new ATOM 0 HA THR A 37 2.424 -4.994 -14.079 1.00 0.00 H new ATOM 0 HB THR A 37 1.319 -3.357 -15.415 1.00 0.00 H new ATOM 0 HG1 THR A 37 3.580 -1.982 -14.616 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.177 -1.899 -13.785 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.363 -3.541 -13.123 1.00 0.00 H new ATOM 0 HG23 THR A 37 1.443 -2.235 -12.580 1.00 0.00 H new ATOM 525 N ASP A 38 3.894 -5.173 -16.004 1.00 0.00 N ATOM 526 CA ASP A 38 4.898 -5.446 -17.019 1.00 0.00 C ATOM 527 C ASP A 38 6.217 -5.815 -16.337 1.00 0.00 C ATOM 528 O ASP A 38 6.670 -5.115 -15.434 1.00 0.00 O ATOM 529 CB ASP A 38 5.146 -4.217 -17.894 1.00 0.00 C ATOM 530 CG ASP A 38 4.187 -4.060 -19.076 1.00 0.00 C ATOM 531 OD1 ASP A 38 3.066 -3.553 -18.925 1.00 0.00 O ATOM 532 OD2 ASP A 38 4.638 -4.491 -20.205 1.00 0.00 O ATOM 0 H ASP A 38 3.085 -5.794 -16.027 1.00 0.00 H new ATOM 0 HA ASP A 38 4.535 -6.263 -17.642 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.078 -3.326 -17.270 1.00 0.00 H new ATOM 0 HB3 ASP A 38 6.166 -4.262 -18.276 1.00 0.00 H new ATOM 538 N CYS A 39 6.797 -6.914 -16.797 1.00 0.00 N ATOM 539 CA CYS A 39 8.055 -7.384 -16.243 1.00 0.00 C ATOM 540 C CYS A 39 8.826 -8.108 -17.349 1.00 0.00 C ATOM 541 O CYS A 39 8.227 -8.657 -18.272 1.00 0.00 O ATOM 542 CB CYS A 39 7.837 -8.279 -15.021 1.00 0.00 C ATOM 543 SG CYS A 39 6.708 -7.588 -13.757 1.00 0.00 S ATOM 0 H CYS A 39 6.419 -7.492 -17.547 1.00 0.00 H new ATOM 0 HA CYS A 39 8.639 -6.534 -15.889 1.00 0.00 H new ATOM 0 HB2 CYS A 39 7.442 -9.238 -15.356 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.803 -8.477 -14.556 1.00 0.00 H new ATOM 548 N ASN A 40 10.145 -8.086 -17.218 1.00 0.00 N ATOM 549 CA ASN A 40 11.004 -8.733 -18.196 1.00 0.00 C ATOM 550 C ASN A 40 11.317 -10.157 -17.729 1.00 0.00 C ATOM 551 O ASN A 40 12.440 -10.448 -17.320 1.00 0.00 O ATOM 552 CB ASN A 40 12.329 -7.984 -18.346 1.00 0.00 C ATOM 553 CG ASN A 40 12.280 -7.017 -19.531 1.00 0.00 C ATOM 554 OD1 ASN A 40 11.530 -6.054 -19.550 1.00 0.00 O ATOM 555 ND2 ASN A 40 13.118 -7.326 -20.516 1.00 0.00 N ATOM 0 H ASN A 40 10.639 -7.631 -16.450 1.00 0.00 H new ATOM 0 HA ASN A 40 10.482 -8.738 -19.153 1.00 0.00 H new ATOM 0 HB2 ASN A 40 12.545 -7.433 -17.431 1.00 0.00 H new ATOM 0 HB3 ASN A 40 13.141 -8.698 -18.488 1.00 0.00 H new ATOM 0 HD21 ASN A 40 13.160 -6.742 -21.352 1.00 0.00 H new ATOM 0 HD22 ASN A 40 13.719 -8.147 -20.436 1.00 0.00 H new ATOM 562 N GLY A 41 10.303 -11.007 -17.807 1.00 0.00 N ATOM 563 CA GLY A 41 10.456 -12.394 -17.398 1.00 0.00 C ATOM 564 C GLY A 41 9.183 -13.192 -17.684 1.00 0.00 C ATOM 565 O GLY A 41 8.656 -13.866 -16.799 1.00 0.00 O ATOM 0 H GLY A 41 9.373 -10.762 -18.147 1.00 0.00 H new ATOM 0 HA2 GLY A 41 11.297 -12.842 -17.927 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.687 -12.440 -16.334 1.00 0.00 H new ATOM 569 N LYS A 42 8.725 -13.092 -18.922 1.00 0.00 N ATOM 570 CA LYS A 42 7.524 -13.797 -19.336 1.00 0.00 C ATOM 571 C LYS A 42 6.364 -13.400 -18.421 1.00 0.00 C ATOM 572 O LYS A 42 5.931 -14.190 -17.584 1.00 0.00 O ATOM 573 CB LYS A 42 7.779 -15.305 -19.388 1.00 0.00 C ATOM 574 CG LYS A 42 8.427 -15.707 -20.715 1.00 0.00 C ATOM 575 CD LYS A 42 7.367 -15.943 -21.792 1.00 0.00 C ATOM 576 CE LYS A 42 7.969 -16.652 -23.008 1.00 0.00 C ATOM 577 NZ LYS A 42 8.059 -15.724 -24.156 1.00 0.00 N ATOM 0 H LYS A 42 9.164 -12.533 -19.653 1.00 0.00 H new ATOM 0 HA LYS A 42 7.243 -13.510 -20.349 1.00 0.00 H new ATOM 0 HB2 LYS A 42 8.426 -15.597 -18.560 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.838 -15.841 -19.262 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.114 -14.925 -21.040 1.00 0.00 H new ATOM 0 HG3 LYS A 42 9.018 -16.613 -20.576 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.554 -16.543 -21.382 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.936 -14.990 -22.099 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.960 -17.032 -22.761 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.356 -17.512 -23.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 8.469 -16.221 -24.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.108 -15.382 -24.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.663 -14.916 -23.903 1.00 0.00 H new ATOM 590 N LYS A 43 5.894 -12.177 -18.613 1.00 0.00 N ATOM 591 CA LYS A 43 4.792 -11.665 -17.815 1.00 0.00 C ATOM 592 C LYS A 43 5.126 -11.826 -16.331 1.00 0.00 C ATOM 593 O LYS A 43 5.195 -10.842 -15.597 1.00 0.00 O ATOM 594 CB LYS A 43 3.478 -12.333 -18.225 1.00 0.00 C ATOM 595 CG LYS A 43 2.419 -11.287 -18.581 1.00 0.00 C ATOM 596 CD LYS A 43 1.460 -11.817 -19.649 1.00 0.00 C ATOM 597 CE LYS A 43 1.049 -10.707 -20.617 1.00 0.00 C ATOM 598 NZ LYS A 43 0.743 -11.270 -21.952 1.00 0.00 N ATOM 0 H LYS A 43 6.256 -11.525 -19.309 1.00 0.00 H new ATOM 0 HA LYS A 43 4.652 -10.600 -17.998 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.650 -12.987 -19.080 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.115 -12.960 -17.411 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.858 -11.014 -17.687 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.905 -10.381 -18.942 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.937 -12.627 -20.201 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.574 -12.235 -19.172 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.176 -10.182 -20.228 1.00 0.00 H new ATOM 0 HE3 LYS A 43 1.851 -9.974 -20.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.466 -10.503 -22.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.585 -11.751 -22.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.037 -11.953 -21.870 1.00 0.00 H new TER 611 LYS A 43