USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 5 GLN : amide:sc= 1.28 K(o=2,f=-0.79) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.681 K(o=2,f=-1.9) USER MOD Set 2.1: A 8 THR OG1 : rot -101:sc= 1.31 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.146 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.928 K(o=0.93,f=0) USER MOD Single : A 19 TYR OH : rot 30:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS :FLIP no HD1:sc= 0.0123 F(o=-0.51,f=0.012) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.916 K(o=0.92,f=-2.8!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.637 3.067 -5.749 1.00 0.00 N ATOM 11 CA ILE A 2 -3.346 2.360 -5.882 1.00 0.00 C ATOM 12 C ILE A 2 -2.510 2.899 -7.051 1.00 0.00 C ATOM 13 O ILE A 2 -1.291 2.990 -6.945 1.00 0.00 O ATOM 14 CB ILE A 2 -3.593 0.840 -5.967 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.297 0.065 -6.270 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.648 0.548 -7.036 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.344 -1.457 -6.073 1.00 0.00 C ATOM 0 HA ILE A 2 -2.747 2.551 -4.992 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.954 0.503 -4.995 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.013 0.266 -7.303 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.505 0.466 -5.638 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.820 -0.527 -7.093 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.579 1.051 -6.775 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.297 0.911 -8.002 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.372 -1.886 -6.318 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.588 -1.682 -5.035 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.105 -1.885 -6.726 1.00 0.00 H new ATOM 29 N VAL A 3 -3.162 3.331 -8.135 1.00 0.00 N ATOM 30 CA VAL A 3 -2.614 4.098 -9.263 1.00 0.00 C ATOM 31 C VAL A 3 -1.657 5.194 -8.820 1.00 0.00 C ATOM 32 O VAL A 3 -0.603 5.364 -9.423 1.00 0.00 O ATOM 33 CB VAL A 3 -3.767 4.759 -10.035 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.288 5.336 -11.377 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.954 3.828 -10.339 1.00 0.00 C ATOM 0 H VAL A 3 -4.157 3.142 -8.258 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.061 3.394 -9.886 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.112 5.542 -9.360 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.129 5.796 -11.896 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.519 6.087 -11.196 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.876 4.535 -11.991 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.719 4.380 -10.886 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.612 2.988 -10.943 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.373 3.456 -9.404 1.00 0.00 H new ATOM 45 N GLU A 4 -1.984 5.908 -7.744 1.00 0.00 N ATOM 46 CA GLU A 4 -1.139 6.996 -7.257 1.00 0.00 C ATOM 47 C GLU A 4 0.240 6.485 -6.796 1.00 0.00 C ATOM 48 O GLU A 4 1.248 7.164 -6.978 1.00 0.00 O ATOM 49 CB GLU A 4 -1.872 7.741 -6.132 1.00 0.00 C ATOM 50 CG GLU A 4 -1.105 8.981 -5.658 1.00 0.00 C ATOM 51 CD GLU A 4 -1.926 9.765 -4.619 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.802 10.569 -5.024 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.705 9.590 -3.395 1.00 0.00 O ATOM 0 H GLU A 4 -2.828 5.752 -7.193 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.950 7.689 -8.077 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.860 8.040 -6.481 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.022 7.066 -5.290 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.151 8.681 -5.224 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.879 9.623 -6.510 1.00 0.00 H new ATOM 60 N GLN A 5 0.295 5.257 -6.273 1.00 0.00 N ATOM 61 CA GLN A 5 1.516 4.541 -5.893 1.00 0.00 C ATOM 62 C GLN A 5 2.190 3.881 -7.109 1.00 0.00 C ATOM 63 O GLN A 5 3.369 4.112 -7.351 1.00 0.00 O ATOM 64 CB GLN A 5 1.173 3.498 -4.806 1.00 0.00 C ATOM 65 CG GLN A 5 2.239 3.362 -3.705 1.00 0.00 C ATOM 66 CD GLN A 5 3.607 2.926 -4.225 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.564 3.690 -4.246 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.754 1.691 -4.647 1.00 0.00 N ATOM 0 H GLN A 5 -0.548 4.711 -6.095 1.00 0.00 H new ATOM 0 HA GLN A 5 2.233 5.256 -5.491 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.223 3.769 -4.345 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.031 2.527 -5.281 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.343 4.318 -3.192 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.894 2.640 -2.965 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.961 1.049 -4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.661 1.374 -4.989 1.00 0.00 H new ATOM 77 N CYS A 6 1.440 3.096 -7.889 1.00 0.00 N ATOM 78 CA CYS A 6 1.968 2.252 -8.968 1.00 0.00 C ATOM 79 C CYS A 6 2.356 3.005 -10.233 1.00 0.00 C ATOM 80 O CYS A 6 3.219 2.523 -10.954 1.00 0.00 O ATOM 81 CB CYS A 6 1.001 1.120 -9.312 1.00 0.00 C ATOM 82 SG CYS A 6 0.621 0.033 -7.920 1.00 0.00 S ATOM 0 H CYS A 6 0.427 3.028 -7.786 1.00 0.00 H new ATOM 0 HA CYS A 6 2.893 1.840 -8.565 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.073 1.550 -9.688 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.427 0.524 -10.120 1.00 0.00 H new ATOM 87 N CYS A 7 1.758 4.158 -10.525 1.00 0.00 N ATOM 88 CA CYS A 7 2.115 4.927 -11.713 1.00 0.00 C ATOM 89 C CYS A 7 3.298 5.876 -11.438 1.00 0.00 C ATOM 90 O CYS A 7 4.120 6.111 -12.326 1.00 0.00 O ATOM 91 CB CYS A 7 0.860 5.651 -12.224 1.00 0.00 C ATOM 92 SG CYS A 7 1.133 6.677 -13.691 1.00 0.00 S ATOM 0 H CYS A 7 1.025 4.579 -9.955 1.00 0.00 H new ATOM 0 HA CYS A 7 2.466 4.259 -12.500 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.095 4.909 -12.452 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.467 6.279 -11.424 1.00 0.00 H new ATOM 97 N THR A 8 3.425 6.394 -10.204 1.00 0.00 N ATOM 98 CA THR A 8 4.533 7.290 -9.808 1.00 0.00 C ATOM 99 C THR A 8 5.774 6.532 -9.346 1.00 0.00 C ATOM 100 O THR A 8 6.893 6.936 -9.678 1.00 0.00 O ATOM 101 CB THR A 8 4.129 8.291 -8.717 1.00 0.00 C ATOM 102 OG1 THR A 8 3.862 7.663 -7.489 1.00 0.00 O ATOM 103 CG2 THR A 8 2.905 9.090 -9.134 1.00 0.00 C ATOM 0 H THR A 8 2.764 6.205 -9.451 1.00 0.00 H new ATOM 0 HA THR A 8 4.776 7.839 -10.718 1.00 0.00 H new ATOM 0 HB THR A 8 4.981 8.959 -8.588 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.893 7.584 -7.366 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.641 9.791 -8.342 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.124 9.641 -10.049 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.070 8.411 -9.311 1.00 0.00 H new ATOM 111 N SER A 9 5.582 5.413 -8.636 1.00 0.00 N ATOM 112 CA SER A 9 6.649 4.539 -8.144 1.00 0.00 C ATOM 113 C SER A 9 6.312 3.064 -8.387 1.00 0.00 C ATOM 114 O SER A 9 5.350 2.731 -9.074 1.00 0.00 O ATOM 115 CB SER A 9 6.949 4.791 -6.655 1.00 0.00 C ATOM 116 OG SER A 9 7.150 6.167 -6.363 1.00 0.00 O ATOM 0 H SER A 9 4.651 5.083 -8.382 1.00 0.00 H new ATOM 0 HA SER A 9 7.550 4.780 -8.709 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.123 4.413 -6.053 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.837 4.229 -6.367 1.00 0.00 H new ATOM 0 HG SER A 9 7.335 6.275 -5.407 1.00 0.00 H new ATOM 122 N ILE A 10 7.140 2.156 -7.883 1.00 0.00 N ATOM 123 CA ILE A 10 7.061 0.723 -8.193 1.00 0.00 C ATOM 124 C ILE A 10 6.015 -0.054 -7.372 1.00 0.00 C ATOM 125 O ILE A 10 5.760 0.249 -6.202 1.00 0.00 O ATOM 126 CB ILE A 10 8.461 0.084 -8.110 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.104 0.359 -6.730 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.313 0.620 -9.272 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.455 -0.313 -6.504 1.00 0.00 C ATOM 0 H ILE A 10 7.896 2.391 -7.240 1.00 0.00 H new ATOM 0 HA ILE A 10 6.697 0.650 -9.218 1.00 0.00 H new ATOM 0 HB ILE A 10 8.390 -1.000 -8.205 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.226 1.436 -6.611 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.416 0.028 -5.952 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.308 0.177 -9.228 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.841 0.359 -10.219 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.394 1.704 -9.194 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.825 -0.061 -5.510 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.342 -1.394 -6.586 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.165 0.036 -7.254 1.00 0.00 H new ATOM 141 N CYS A 11 5.453 -1.086 -8.001 1.00 0.00 N ATOM 142 CA CYS A 11 4.502 -2.053 -7.449 1.00 0.00 C ATOM 143 C CYS A 11 4.784 -3.486 -7.944 1.00 0.00 C ATOM 144 O CYS A 11 5.564 -3.699 -8.872 1.00 0.00 O ATOM 145 CB CYS A 11 3.085 -1.644 -7.860 1.00 0.00 C ATOM 146 SG CYS A 11 2.391 -0.246 -6.973 1.00 0.00 S ATOM 0 H CYS A 11 5.665 -1.283 -8.979 1.00 0.00 H new ATOM 0 HA CYS A 11 4.607 -2.051 -6.364 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.088 -1.410 -8.925 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.425 -2.501 -7.724 1.00 0.00 H new ATOM 151 N SER A 12 4.119 -4.466 -7.322 1.00 0.00 N ATOM 152 CA SER A 12 4.181 -5.910 -7.623 1.00 0.00 C ATOM 153 C SER A 12 2.898 -6.599 -7.135 1.00 0.00 C ATOM 154 O SER A 12 1.965 -5.918 -6.695 1.00 0.00 O ATOM 155 CB SER A 12 5.407 -6.502 -6.919 1.00 0.00 C ATOM 156 OG SER A 12 5.231 -6.459 -5.512 1.00 0.00 O ATOM 0 H SER A 12 3.484 -4.266 -6.549 1.00 0.00 H new ATOM 0 HA SER A 12 4.266 -6.067 -8.698 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.560 -7.532 -7.243 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.301 -5.944 -7.198 1.00 0.00 H new ATOM 0 HG SER A 12 6.019 -6.841 -5.072 1.00 0.00 H new ATOM 162 N LEU A 13 2.831 -7.940 -7.112 1.00 0.00 N ATOM 163 CA LEU A 13 1.705 -8.639 -6.473 1.00 0.00 C ATOM 164 C LEU A 13 1.604 -8.398 -4.954 1.00 0.00 C ATOM 165 O LEU A 13 0.561 -8.659 -4.363 1.00 0.00 O ATOM 166 CB LEU A 13 1.638 -10.132 -6.872 1.00 0.00 C ATOM 167 CG LEU A 13 2.901 -10.986 -6.733 1.00 0.00 C ATOM 168 CD1 LEU A 13 3.423 -11.069 -5.299 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.591 -12.409 -7.204 1.00 0.00 C ATOM 0 H LEU A 13 3.534 -8.555 -7.523 1.00 0.00 H new ATOM 0 HA LEU A 13 0.802 -8.180 -6.876 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.855 -10.599 -6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.318 -10.182 -7.913 1.00 0.00 H new ATOM 0 HG LEU A 13 3.671 -10.508 -7.339 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.319 -11.689 -5.273 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.664 -10.068 -4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.659 -11.509 -4.658 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.484 -13.026 -7.109 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.793 -12.829 -6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.275 -12.386 -8.247 1.00 0.00 H new ATOM 181 N TYR A 14 2.630 -7.798 -4.343 1.00 0.00 N ATOM 182 CA TYR A 14 2.589 -7.310 -2.968 1.00 0.00 C ATOM 183 C TYR A 14 1.691 -6.066 -2.815 1.00 0.00 C ATOM 184 O TYR A 14 1.301 -5.735 -1.694 1.00 0.00 O ATOM 185 CB TYR A 14 4.026 -7.058 -2.488 1.00 0.00 C ATOM 186 CG TYR A 14 4.305 -7.641 -1.122 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.643 -9.005 -1.021 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.223 -6.843 0.033 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.910 -9.572 0.242 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.495 -7.407 1.293 1.00 0.00 C ATOM 191 CZ TYR A 14 4.836 -8.775 1.403 1.00 0.00 C ATOM 192 OH TYR A 14 5.089 -9.331 2.620 1.00 0.00 O ATOM 0 H TYR A 14 3.527 -7.637 -4.801 1.00 0.00 H new ATOM 0 HA TYR A 14 2.133 -8.071 -2.334 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.724 -7.485 -3.208 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.211 -5.984 -2.463 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.698 -9.616 -1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.952 -5.801 -0.047 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.171 -10.617 0.320 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.443 -6.793 2.180 1.00 0.00 H new ATOM 0 HH TYR A 14 4.997 -8.648 3.317 1.00 0.00 H new ATOM 202 N GLN A 15 1.331 -5.388 -3.921 1.00 0.00 N ATOM 203 CA GLN A 15 0.402 -4.244 -3.929 1.00 0.00 C ATOM 204 C GLN A 15 -0.864 -4.528 -4.753 1.00 0.00 C ATOM 205 O GLN A 15 -1.973 -4.344 -4.255 1.00 0.00 O ATOM 206 CB GLN A 15 1.113 -2.975 -4.419 1.00 0.00 C ATOM 207 CG GLN A 15 2.384 -2.699 -3.596 1.00 0.00 C ATOM 208 CD GLN A 15 2.661 -1.225 -3.296 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.977 -0.303 -3.713 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.687 -0.941 -2.522 1.00 0.00 N ATOM 0 H GLN A 15 1.684 -5.624 -4.849 1.00 0.00 H new ATOM 0 HA GLN A 15 0.076 -4.082 -2.902 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.374 -3.084 -5.472 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.436 -2.124 -4.345 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.309 -3.237 -2.651 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.240 -3.111 -4.131 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.275 -1.691 -2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.894 0.029 -2.285 1.00 0.00 H new ATOM 219 N LEU A 16 -0.716 -5.030 -5.982 1.00 0.00 N ATOM 220 CA LEU A 16 -1.805 -5.243 -6.949 1.00 0.00 C ATOM 221 C LEU A 16 -2.836 -6.284 -6.500 1.00 0.00 C ATOM 222 O LEU A 16 -3.982 -6.221 -6.935 1.00 0.00 O ATOM 223 CB LEU A 16 -1.197 -5.712 -8.275 1.00 0.00 C ATOM 224 CG LEU A 16 -0.603 -4.675 -9.226 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.702 -3.884 -9.910 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.308 -3.654 -8.573 1.00 0.00 C ATOM 0 H LEU A 16 0.194 -5.310 -6.347 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.330 -4.292 -7.045 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.412 -6.431 -8.041 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.972 -6.252 -8.819 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.011 -5.270 -9.921 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.258 -3.151 -10.583 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.337 -4.562 -10.480 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.302 -3.370 -9.159 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.680 -2.962 -9.329 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.249 -3.101 -7.817 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.149 -4.164 -8.104 1.00 0.00 H new ATOM 238 N GLU A 17 -2.477 -7.232 -5.629 1.00 0.00 N ATOM 239 CA GLU A 17 -3.412 -8.291 -5.202 1.00 0.00 C ATOM 240 C GLU A 17 -4.492 -7.755 -4.242 1.00 0.00 C ATOM 241 O GLU A 17 -5.467 -8.434 -3.923 1.00 0.00 O ATOM 242 CB GLU A 17 -2.643 -9.510 -4.668 1.00 0.00 C ATOM 243 CG GLU A 17 -3.389 -10.817 -4.974 1.00 0.00 C ATOM 244 CD GLU A 17 -2.808 -12.063 -4.268 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.412 -13.154 -4.428 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.779 -11.987 -3.555 1.00 0.00 O ATOM 0 H GLU A 17 -1.551 -7.293 -5.205 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.966 -8.639 -6.073 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.650 -9.542 -5.117 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.503 -9.412 -3.591 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.433 -10.702 -4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.376 -10.985 -6.051 1.00 0.00 H new ATOM 253 N ASN A 18 -4.359 -6.482 -3.848 1.00 0.00 N ATOM 254 CA ASN A 18 -5.397 -5.717 -3.154 1.00 0.00 C ATOM 255 C ASN A 18 -6.542 -5.291 -4.088 1.00 0.00 C ATOM 256 O ASN A 18 -7.619 -4.946 -3.595 1.00 0.00 O ATOM 257 CB ASN A 18 -4.777 -4.474 -2.496 1.00 0.00 C ATOM 258 CG ASN A 18 -3.890 -4.808 -1.308 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.353 -5.054 -0.201 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.592 -4.839 -1.501 1.00 0.00 N ATOM 0 H ASN A 18 -3.506 -5.945 -4.008 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.824 -6.372 -2.395 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.191 -3.932 -3.238 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.575 -3.807 -2.170 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.967 -5.068 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.209 -4.634 -2.424 1.00 0.00 H new ATOM 267 N TYR A 19 -6.347 -5.307 -5.416 1.00 0.00 N ATOM 268 CA TYR A 19 -7.434 -4.954 -6.336 1.00 0.00 C ATOM 269 C TYR A 19 -8.396 -6.118 -6.579 1.00 0.00 C ATOM 270 O TYR A 19 -9.572 -5.886 -6.878 1.00 0.00 O ATOM 271 CB TYR A 19 -6.853 -4.600 -7.690 1.00 0.00 C ATOM 272 CG TYR A 19 -6.345 -3.211 -7.922 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.259 -2.159 -8.078 1.00 0.00 C ATOM 274 CD2 TYR A 19 -5.026 -3.079 -8.363 1.00 0.00 C ATOM 275 CE1 TYR A 19 -6.886 -1.023 -8.827 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.687 -2.022 -9.213 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.632 -1.002 -9.480 1.00 0.00 C ATOM 278 OH TYR A 19 -5.329 0.019 -10.324 1.00 0.00 O ATOM 0 H TYR A 19 -5.466 -5.555 -5.867 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.970 -4.124 -5.876 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.030 -5.288 -7.885 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.619 -4.799 -8.439 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -8.239 -2.218 -7.629 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.274 -3.788 -8.050 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.553 -0.177 -8.901 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.707 -1.984 -9.665 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.792 0.832 -10.033 1.00 0.00 H new ATOM 288 N CYS A 20 -7.885 -7.352 -6.532 1.00 0.00 N ATOM 289 CA CYS A 20 -8.651 -8.529 -6.910 1.00 0.00 C ATOM 290 C CYS A 20 -9.938 -8.688 -6.091 1.00 0.00 C ATOM 291 O CYS A 20 -9.994 -8.336 -4.906 1.00 0.00 O ATOM 292 CB CYS A 20 -7.831 -9.814 -6.773 1.00 0.00 C ATOM 293 SG CYS A 20 -6.121 -9.803 -7.363 1.00 0.00 S ATOM 0 H CYS A 20 -6.932 -7.556 -6.231 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.915 -8.370 -7.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.818 -10.090 -5.719 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.361 -10.605 -7.303 1.00 0.00 H new ATOM 385 N GLN B 4 7.841 -2.828 -10.763 1.00 0.00 N ATOM 386 CA GLN B 4 7.739 -1.935 -11.928 1.00 0.00 C ATOM 387 C GLN B 4 6.689 -0.824 -11.731 1.00 0.00 C ATOM 388 O GLN B 4 5.876 -0.910 -10.816 1.00 0.00 O ATOM 389 CB GLN B 4 7.432 -2.823 -13.152 1.00 0.00 C ATOM 390 CG GLN B 4 7.906 -2.251 -14.499 1.00 0.00 C ATOM 391 CD GLN B 4 8.007 -3.349 -15.557 1.00 0.00 C ATOM 392 OE1 GLN B 4 9.061 -3.621 -16.115 1.00 0.00 O ATOM 393 NE2 GLN B 4 6.933 -4.045 -15.854 1.00 0.00 N ATOM 0 HA GLN B 4 8.678 -1.401 -12.074 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.898 -3.797 -13.003 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.356 -2.989 -13.202 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.212 -1.480 -14.835 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.877 -1.772 -14.373 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.045 -3.832 -15.399 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.987 -4.798 -16.540 1.00 0.00 H new ATOM 402 N HIS B 5 6.715 0.212 -12.579 1.00 0.00 N ATOM 403 CA HIS B 5 5.865 1.413 -12.493 1.00 0.00 C ATOM 404 C HIS B 5 4.943 1.603 -13.716 1.00 0.00 C ATOM 405 O HIS B 5 5.395 1.737 -14.854 1.00 0.00 O ATOM 406 CB HIS B 5 6.697 2.657 -12.189 1.00 0.00 C ATOM 407 CG HIS B 5 7.885 2.984 -13.074 1.00 0.00 C ATOM 408 ND1 HIS B 5 8.286 2.378 -14.239 1.00 0.00 N flip ATOM 409 CD2 HIS B 5 8.799 3.985 -12.817 1.00 0.00 C flip ATOM 410 CE1 HIS B 5 9.452 3.014 -14.685 1.00 0.00 C flip ATOM 411 NE2 HIS B 5 9.724 3.983 -13.794 1.00 0.00 N flip ATOM 0 H HIS B 5 7.352 0.241 -13.375 1.00 0.00 H new ATOM 0 HA HIS B 5 5.189 1.255 -11.653 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.025 3.515 -12.211 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.064 2.565 -11.167 1.00 0.00 H new ATOM 0 HD2 HIS B 5 8.776 4.658 -11.973 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.021 2.773 -15.571 1.00 0.00 H new ATOM 0 HE2 HIS B 5 10.516 4.623 -13.850 1.00 0.00 H new ATOM 419 N LEU B 6 3.638 1.605 -13.464 1.00 0.00 N ATOM 420 CA LEU B 6 2.566 1.468 -14.441 1.00 0.00 C ATOM 421 C LEU B 6 1.364 2.394 -14.202 1.00 0.00 C ATOM 422 O LEU B 6 0.886 2.530 -13.079 1.00 0.00 O ATOM 423 CB LEU B 6 2.035 0.033 -14.332 1.00 0.00 C ATOM 424 CG LEU B 6 3.000 -1.145 -14.325 1.00 0.00 C ATOM 425 CD1 LEU B 6 4.174 -1.126 -15.303 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.426 -1.558 -12.916 1.00 0.00 C ATOM 0 H LEU B 6 3.280 1.709 -12.514 1.00 0.00 H new ATOM 0 HA LEU B 6 2.991 1.726 -15.411 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.448 -0.025 -13.415 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.345 -0.120 -15.162 1.00 0.00 H new ATOM 0 HG LEU B 6 2.372 -1.930 -14.746 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.768 -2.031 -15.176 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.796 -1.080 -16.324 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.797 -0.253 -15.107 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.113 -2.402 -12.976 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.922 -0.720 -12.426 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.547 -1.847 -12.340 1.00 0.00 H new ATOM 438 N CYS B 7 0.789 2.914 -15.281 1.00 0.00 N ATOM 439 CA CYS B 7 -0.451 3.694 -15.287 1.00 0.00 C ATOM 440 C CYS B 7 -1.532 2.966 -16.106 1.00 0.00 C ATOM 441 O CYS B 7 -1.230 2.406 -17.165 1.00 0.00 O ATOM 442 CB CYS B 7 -0.188 5.092 -15.881 1.00 0.00 C ATOM 443 SG CYS B 7 -0.568 6.486 -14.788 1.00 0.00 S ATOM 0 H CYS B 7 1.187 2.801 -16.214 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.804 3.805 -14.262 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.861 5.154 -16.169 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.776 5.197 -16.793 1.00 0.00 H new ATOM 448 N GLY B 8 -2.785 2.980 -15.638 1.00 0.00 N ATOM 449 CA GLY B 8 -3.957 2.538 -16.409 1.00 0.00 C ATOM 450 C GLY B 8 -3.825 1.122 -16.974 1.00 0.00 C ATOM 451 O GLY B 8 -3.793 0.155 -16.217 1.00 0.00 O ATOM 0 H GLY B 8 -3.019 3.303 -14.699 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.839 2.584 -15.770 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.123 3.234 -17.232 1.00 0.00 H new ATOM 455 N SER B 9 -3.717 0.993 -18.300 1.00 0.00 N ATOM 456 CA SER B 9 -3.638 -0.294 -19.007 1.00 0.00 C ATOM 457 C SER B 9 -2.427 -1.141 -18.616 1.00 0.00 C ATOM 458 O SER B 9 -2.562 -2.357 -18.501 1.00 0.00 O ATOM 459 CB SER B 9 -3.577 -0.042 -20.519 1.00 0.00 C ATOM 460 OG SER B 9 -4.691 0.726 -20.950 1.00 0.00 O ATOM 0 H SER B 9 -3.681 1.796 -18.927 1.00 0.00 H new ATOM 0 HA SER B 9 -4.531 -0.851 -18.721 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.653 0.479 -20.768 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.559 -0.994 -21.050 1.00 0.00 H new ATOM 0 HG SER B 9 -4.631 0.876 -21.917 1.00 0.00 H new ATOM 466 N HIS B 10 -1.263 -0.538 -18.344 1.00 0.00 N ATOM 467 CA HIS B 10 -0.111 -1.282 -17.806 1.00 0.00 C ATOM 468 C HIS B 10 -0.285 -1.631 -16.331 1.00 0.00 C ATOM 469 O HIS B 10 0.267 -2.618 -15.849 1.00 0.00 O ATOM 470 CB HIS B 10 1.188 -0.497 -17.988 1.00 0.00 C ATOM 471 CG HIS B 10 1.562 -0.374 -19.439 1.00 0.00 C ATOM 472 ND1 HIS B 10 1.969 -1.385 -20.285 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.425 0.759 -20.187 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.096 -0.861 -21.515 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.775 0.447 -21.509 1.00 0.00 N ATOM 0 H HIS B 10 -1.092 0.457 -18.486 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.057 -2.211 -18.374 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.077 0.497 -17.555 1.00 0.00 H new ATOM 0 HB3 HIS B 10 1.993 -0.993 -17.445 1.00 0.00 H new ATOM 0 HD1 HIS B 10 2.142 -2.356 -20.023 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.104 1.725 -19.825 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.412 -1.412 -22.388 1.00 0.00 H new ATOM 483 N LEU B 11 -1.049 -0.826 -15.592 1.00 0.00 N ATOM 484 CA LEU B 11 -1.331 -1.114 -14.191 1.00 0.00 C ATOM 485 C LEU B 11 -2.249 -2.339 -14.133 1.00 0.00 C ATOM 486 O LEU B 11 -1.958 -3.285 -13.402 1.00 0.00 O ATOM 487 CB LEU B 11 -1.891 0.152 -13.523 1.00 0.00 C ATOM 488 CG LEU B 11 -1.436 0.361 -12.069 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.280 1.464 -11.461 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.596 -0.883 -11.217 1.00 0.00 C ATOM 0 H LEU B 11 -1.482 0.029 -15.942 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.437 -1.371 -13.624 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.594 1.020 -14.112 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.980 0.109 -13.547 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.376 0.614 -12.088 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.974 1.629 -10.428 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.144 2.383 -12.031 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.330 1.174 -11.486 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.259 -0.674 -10.202 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.645 -1.178 -11.197 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.999 -1.692 -11.639 1.00 0.00 H new ATOM 502 N VAL B 12 -3.257 -2.399 -15.014 1.00 0.00 N ATOM 503 CA VAL B 12 -4.054 -3.610 -15.260 1.00 0.00 C ATOM 504 C VAL B 12 -3.161 -4.735 -15.793 1.00 0.00 C ATOM 505 O VAL B 12 -3.385 -5.874 -15.433 1.00 0.00 O ATOM 506 CB VAL B 12 -5.231 -3.357 -16.231 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.959 -4.635 -16.659 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.259 -2.435 -15.568 1.00 0.00 C ATOM 0 H VAL B 12 -3.545 -1.602 -15.581 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.484 -3.909 -14.304 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.792 -2.906 -17.121 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.772 -4.380 -17.339 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.259 -5.301 -17.163 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.365 -5.134 -15.779 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.087 -2.259 -16.255 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.636 -2.904 -14.659 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.787 -1.485 -15.317 1.00 0.00 H new ATOM 518 N GLU B 13 -2.102 -4.477 -16.563 1.00 0.00 N ATOM 519 CA GLU B 13 -1.196 -5.534 -17.055 1.00 0.00 C ATOM 520 C GLU B 13 -0.452 -6.235 -15.903 1.00 0.00 C ATOM 521 O GLU B 13 -0.095 -7.409 -16.026 1.00 0.00 O ATOM 522 CB GLU B 13 -0.240 -4.940 -18.101 1.00 0.00 C ATOM 523 CG GLU B 13 0.554 -5.969 -18.915 1.00 0.00 C ATOM 524 CD GLU B 13 1.326 -5.291 -20.073 1.00 0.00 C ATOM 525 OE1 GLU B 13 1.329 -5.840 -21.202 1.00 0.00 O ATOM 526 OE2 GLU B 13 1.945 -4.213 -19.872 1.00 0.00 O ATOM 0 H GLU B 13 -1.843 -3.538 -16.865 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.787 -6.313 -17.537 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.817 -4.323 -18.789 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.464 -4.280 -17.594 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.255 -6.490 -18.263 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.125 -6.720 -19.318 1.00 0.00 H new ATOM 533 N ALA B 14 -0.288 -5.561 -14.757 1.00 0.00 N ATOM 534 CA ALA B 14 0.161 -6.179 -13.516 1.00 0.00 C ATOM 535 C ALA B 14 -1.035 -6.805 -12.789 1.00 0.00 C ATOM 536 O ALA B 14 -1.032 -7.995 -12.517 1.00 0.00 O ATOM 537 CB ALA B 14 0.884 -5.122 -12.685 1.00 0.00 C ATOM 0 H ALA B 14 -0.467 -4.560 -14.671 1.00 0.00 H new ATOM 0 HA ALA B 14 0.864 -6.989 -13.707 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.228 -5.566 -11.751 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.740 -4.743 -13.243 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.201 -4.301 -12.467 1.00 0.00 H new ATOM 543 N LEU B 15 -2.100 -6.050 -12.541 1.00 0.00 N ATOM 544 CA LEU B 15 -3.333 -6.469 -11.881 1.00 0.00 C ATOM 545 C LEU B 15 -3.878 -7.813 -12.409 1.00 0.00 C ATOM 546 O LEU B 15 -4.133 -8.745 -11.657 1.00 0.00 O ATOM 547 CB LEU B 15 -4.344 -5.340 -12.145 1.00 0.00 C ATOM 548 CG LEU B 15 -5.327 -5.088 -11.023 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.317 -4.018 -11.472 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.024 -6.361 -10.624 1.00 0.00 C ATOM 0 H LEU B 15 -2.128 -5.067 -12.812 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.151 -6.634 -10.819 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.795 -4.419 -12.341 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.902 -5.577 -13.051 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.797 -4.732 -10.140 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.032 -3.826 -10.672 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.779 -3.099 -11.706 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.848 -4.363 -12.359 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.725 -6.154 -9.816 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.565 -6.763 -11.480 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.287 -7.089 -10.287 1.00 0.00 H new ATOM 562 N TYR B 16 -3.985 -7.921 -13.724 1.00 0.00 N ATOM 563 CA TYR B 16 -4.500 -9.059 -14.487 1.00 0.00 C ATOM 564 C TYR B 16 -3.619 -10.305 -14.298 1.00 0.00 C ATOM 565 O TYR B 16 -4.120 -11.429 -14.264 1.00 0.00 O ATOM 566 CB TYR B 16 -4.564 -8.581 -15.954 1.00 0.00 C ATOM 567 CG TYR B 16 -5.380 -9.384 -16.954 1.00 0.00 C ATOM 568 CD1 TYR B 16 -5.089 -10.737 -17.217 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.395 -8.729 -17.687 1.00 0.00 C ATOM 570 CE1 TYR B 16 -5.852 -11.458 -18.151 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.160 -9.450 -18.627 1.00 0.00 C ATOM 572 CZ TYR B 16 -6.901 -10.822 -18.849 1.00 0.00 C ATOM 573 OH TYR B 16 -7.637 -11.528 -19.751 1.00 0.00 O ATOM 0 H TYR B 16 -3.693 -7.160 -14.337 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.488 -9.368 -14.145 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.954 -7.563 -15.952 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.542 -8.530 -16.329 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.276 -11.222 -16.698 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.585 -7.678 -17.528 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -5.636 -12.500 -18.335 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -7.945 -8.953 -19.178 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.320 -10.945 -20.144 1.00 0.00 H new ATOM 583 N LEU B 17 -2.315 -10.108 -14.085 1.00 0.00 N ATOM 584 CA LEU B 17 -1.333 -11.161 -13.839 1.00 0.00 C ATOM 585 C LEU B 17 -1.358 -11.598 -12.370 1.00 0.00 C ATOM 586 O LEU B 17 -1.346 -12.783 -12.041 1.00 0.00 O ATOM 587 CB LEU B 17 0.039 -10.567 -14.194 1.00 0.00 C ATOM 588 CG LEU B 17 1.221 -11.518 -13.954 1.00 0.00 C ATOM 589 CD1 LEU B 17 1.127 -12.812 -14.761 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.535 -10.814 -14.305 1.00 0.00 C ATOM 0 H LEU B 17 -1.902 -9.175 -14.079 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.552 -12.044 -14.439 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.033 -10.271 -15.243 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.192 -9.661 -13.608 1.00 0.00 H new ATOM 0 HG LEU B 17 1.190 -11.786 -12.898 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.992 -13.439 -14.545 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.216 -13.345 -14.489 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.106 -12.576 -15.825 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.369 -11.494 -14.133 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.520 -10.517 -15.354 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.652 -9.929 -13.679 1.00 0.00 H new ATOM 602 N VAL B 18 -1.421 -10.593 -11.497 1.00 0.00 N ATOM 603 CA VAL B 18 -1.442 -10.688 -10.042 1.00 0.00 C ATOM 604 C VAL B 18 -2.702 -11.420 -9.575 1.00 0.00 C ATOM 605 O VAL B 18 -2.644 -12.300 -8.716 1.00 0.00 O ATOM 606 CB VAL B 18 -1.385 -9.254 -9.482 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.608 -9.304 -7.978 1.00 0.00 C ATOM 608 CG2 VAL B 18 -0.047 -8.568 -9.822 1.00 0.00 C ATOM 0 H VAL B 18 -1.461 -9.624 -11.813 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.589 -11.260 -9.678 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.171 -8.658 -9.947 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.570 -8.294 -7.571 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.584 -9.743 -7.769 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.831 -9.912 -7.515 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -0.041 -7.558 -9.412 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.775 -9.140 -9.391 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.073 -8.521 -10.904 1.00 0.00 H new ATOM 618 N CYS B 19 -3.832 -11.104 -10.202 1.00 0.00 N ATOM 619 CA CYS B 19 -5.109 -11.775 -9.956 1.00 0.00 C ATOM 620 C CYS B 19 -5.230 -13.077 -10.752 1.00 0.00 C ATOM 621 O CYS B 19 -5.940 -13.984 -10.330 1.00 0.00 O ATOM 622 CB CYS B 19 -6.266 -10.826 -10.275 1.00 0.00 C ATOM 623 SG CYS B 19 -6.289 -9.299 -9.315 1.00 0.00 S ATOM 0 H CYS B 19 -3.889 -10.366 -10.904 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.153 -12.044 -8.901 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.225 -10.571 -11.334 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.205 -11.355 -10.111 1.00 0.00 H new ATOM 674 N GLY B 23 -10.420 -12.198 -11.096 1.00 0.00 N ATOM 675 CA GLY B 23 -11.255 -11.000 -11.216 1.00 0.00 C ATOM 676 C GLY B 23 -10.834 -9.871 -10.275 1.00 0.00 C ATOM 677 O GLY B 23 -10.147 -10.092 -9.280 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.216 -10.640 -12.244 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.292 -11.267 -11.011 1.00 0.00 H new ATOM 681 N PHE B 24 -11.196 -8.645 -10.648 1.00 0.00 N ATOM 682 CA PHE B 24 -10.756 -7.364 -10.085 1.00 0.00 C ATOM 683 C PHE B 24 -11.582 -6.173 -10.614 1.00 0.00 C ATOM 684 O PHE B 24 -12.392 -6.309 -11.537 1.00 0.00 O ATOM 685 CB PHE B 24 -9.291 -7.150 -10.484 1.00 0.00 C ATOM 686 CG PHE B 24 -8.962 -7.222 -11.968 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.672 -8.464 -12.566 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.813 -6.038 -12.715 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.296 -8.528 -13.917 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.369 -6.095 -14.050 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.138 -7.342 -14.654 1.00 0.00 C ATOM 0 H PHE B 24 -11.857 -8.508 -11.412 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.888 -7.406 -9.004 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.978 -6.173 -10.115 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.687 -7.895 -9.966 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.739 -9.371 -11.983 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -9.040 -5.084 -12.263 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.129 -9.485 -14.388 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.207 -5.184 -14.607 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.837 -7.390 -15.690 1.00 0.00 H new