USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 225 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 8 LYS NZ :NH3+ -157:sc= -0.69 (180deg=-1.92!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -13:sc= -2.29! USER MOD Single : A 15 GLN : amide:sc= -0.449 X(o=-0.45,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 91:sc= 0.539 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 56:sc= 0.0638 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -19.209 -31.526 -20.572 1.00 0.00 N ATOM 60 CA PRO A 6 -17.840 -31.615 -20.042 1.00 0.00 C ATOM 61 C PRO A 6 -17.048 -30.349 -20.336 1.00 0.00 C ATOM 62 O PRO A 6 -16.033 -30.075 -19.695 1.00 0.00 O ATOM 63 CB PRO A 6 -17.262 -32.852 -20.731 1.00 0.00 C ATOM 64 CG PRO A 6 -18.099 -33.026 -21.952 1.00 0.00 C ATOM 65 CD PRO A 6 -19.481 -32.573 -21.551 1.00 0.00 C ATOM 0 HA PRO A 6 -17.805 -31.705 -18.956 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -16.212 -32.709 -20.987 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -17.316 -33.728 -20.085 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -17.715 -32.432 -22.781 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -18.105 -34.065 -22.281 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.045 -32.193 -22.403 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.064 -33.387 -21.121 1.00 0.00 H new ATOM 73 N ALA A 7 -17.546 -29.554 -21.280 1.00 0.00 N ATOM 74 CA ALA A 7 -16.918 -28.292 -21.627 1.00 0.00 C ATOM 75 C ALA A 7 -16.872 -27.408 -20.388 1.00 0.00 C ATOM 76 O ALA A 7 -15.960 -26.600 -20.212 1.00 0.00 O ATOM 77 CB ALA A 7 -17.732 -27.603 -22.717 1.00 0.00 C ATOM 0 H ALA A 7 -18.386 -29.767 -21.817 1.00 0.00 H new ATOM 0 HA ALA A 7 -15.906 -28.468 -21.992 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -17.261 -26.655 -22.978 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -17.774 -28.242 -23.599 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -18.743 -27.418 -22.354 1.00 0.00 H new ATOM 83 N LYS A 8 -17.877 -27.578 -19.531 1.00 0.00 N ATOM 84 CA LYS A 8 -17.986 -26.813 -18.295 1.00 0.00 C ATOM 85 C LYS A 8 -16.852 -27.172 -17.340 1.00 0.00 C ATOM 86 O LYS A 8 -16.457 -26.365 -16.498 1.00 0.00 O ATOM 87 CB LYS A 8 -19.341 -27.100 -17.641 1.00 0.00 C ATOM 88 CG LYS A 8 -19.384 -28.496 -17.015 1.00 0.00 C ATOM 89 CD LYS A 8 -19.095 -28.431 -15.510 1.00 0.00 C ATOM 90 CE LYS A 8 -20.044 -29.318 -14.694 1.00 0.00 C ATOM 91 NZ LYS A 8 -21.435 -29.276 -15.228 1.00 0.00 N ATOM 0 H LYS A 8 -18.634 -28.247 -19.674 1.00 0.00 H new ATOM 0 HA LYS A 8 -17.911 -25.750 -18.525 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -19.541 -26.351 -16.874 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -20.131 -27.011 -18.387 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -20.364 -28.944 -17.182 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -18.652 -29.140 -17.502 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -18.066 -28.740 -15.327 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -19.184 -27.399 -15.170 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -19.681 -30.346 -14.705 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.044 -28.991 -13.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -22.103 -29.542 -14.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.651 -28.314 -15.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.523 -29.943 -16.021 1.00 0.00 H new ATOM 105 N ALA A 9 -16.338 -28.392 -17.473 1.00 0.00 N ATOM 106 CA ALA A 9 -15.254 -28.878 -16.621 1.00 0.00 C ATOM 107 C ALA A 9 -14.196 -27.798 -16.405 1.00 0.00 C ATOM 108 O ALA A 9 -14.097 -27.227 -15.319 1.00 0.00 O ATOM 109 CB ALA A 9 -14.617 -30.114 -17.251 1.00 0.00 C ATOM 0 H ALA A 9 -16.657 -29.067 -18.168 1.00 0.00 H new ATOM 0 HA ALA A 9 -15.673 -29.140 -15.649 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -13.810 -30.473 -16.613 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.369 -30.896 -17.359 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -14.217 -29.857 -18.232 1.00 0.00 H new ATOM 115 N ALA A 10 -13.410 -27.523 -17.443 1.00 0.00 N ATOM 116 CA ALA A 10 -12.354 -26.512 -17.371 1.00 0.00 C ATOM 117 C ALA A 10 -12.861 -25.241 -16.696 1.00 0.00 C ATOM 118 O ALA A 10 -12.191 -24.684 -15.826 1.00 0.00 O ATOM 119 CB ALA A 10 -11.854 -26.187 -18.776 1.00 0.00 C ATOM 0 H ALA A 10 -13.484 -27.987 -18.348 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.534 -26.913 -16.775 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.068 -25.434 -18.717 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.457 -27.090 -19.239 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.679 -25.804 -19.376 1.00 0.00 H new ATOM 125 N PHE A 11 -14.045 -24.786 -17.096 1.00 0.00 N ATOM 126 CA PHE A 11 -14.627 -23.581 -16.517 1.00 0.00 C ATOM 127 C PHE A 11 -14.864 -23.779 -15.026 1.00 0.00 C ATOM 128 O PHE A 11 -14.526 -22.915 -14.216 1.00 0.00 O ATOM 129 CB PHE A 11 -15.942 -23.232 -17.221 1.00 0.00 C ATOM 130 CG PHE A 11 -16.447 -21.828 -16.919 1.00 0.00 C ATOM 131 CD1 PHE A 11 -15.695 -20.956 -16.136 1.00 0.00 C ATOM 132 CD2 PHE A 11 -17.671 -21.405 -17.430 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.163 -19.681 -15.869 1.00 0.00 C ATOM 134 CE2 PHE A 11 -18.132 -20.128 -17.159 1.00 0.00 C ATOM 135 CZ PHE A 11 -17.380 -19.267 -16.380 1.00 0.00 C ATOM 0 H PHE A 11 -14.617 -25.231 -17.814 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.930 -22.755 -16.656 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -15.805 -23.335 -18.297 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -16.704 -23.953 -16.926 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.744 -21.275 -15.736 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -18.262 -22.074 -18.039 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.577 -19.008 -15.261 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -19.082 -19.803 -17.557 1.00 0.00 H new ATOM 0 HZ PHE A 11 -17.743 -18.272 -16.171 1.00 0.00 H new ATOM 145 N ASN A 12 -15.436 -24.925 -14.666 1.00 0.00 N ATOM 146 CA ASN A 12 -15.705 -25.235 -13.266 1.00 0.00 C ATOM 147 C ASN A 12 -14.395 -25.425 -12.511 1.00 0.00 C ATOM 148 O ASN A 12 -14.298 -25.106 -11.327 1.00 0.00 O ATOM 149 CB ASN A 12 -16.557 -26.498 -13.161 1.00 0.00 C ATOM 150 CG ASN A 12 -17.485 -26.409 -11.955 1.00 0.00 C ATOM 151 OD1 ASN A 12 -18.615 -25.934 -12.063 1.00 0.00 O ATOM 152 ND2 ASN A 12 -17.005 -26.867 -10.804 1.00 0.00 N ATOM 0 H ASN A 12 -15.721 -25.652 -15.322 1.00 0.00 H new ATOM 0 HA ASN A 12 -16.252 -24.404 -12.821 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -17.143 -26.627 -14.071 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -15.913 -27.373 -13.070 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -17.580 -26.833 -9.962 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.062 -27.252 -10.762 1.00 0.00 H new ATOM 159 N SER A 13 -13.385 -25.946 -13.205 1.00 0.00 N ATOM 160 CA SER A 13 -12.077 -26.177 -12.605 1.00 0.00 C ATOM 161 C SER A 13 -11.573 -24.905 -11.931 1.00 0.00 C ATOM 162 O SER A 13 -11.037 -24.951 -10.824 1.00 0.00 O ATOM 163 CB SER A 13 -11.091 -26.624 -13.678 1.00 0.00 C ATOM 164 OG SER A 13 -11.770 -27.332 -14.701 1.00 0.00 O ATOM 0 H SER A 13 -13.450 -26.216 -14.186 1.00 0.00 H new ATOM 0 HA SER A 13 -12.166 -26.959 -11.851 1.00 0.00 H new ATOM 0 HB2 SER A 13 -10.584 -25.757 -14.101 1.00 0.00 H new ATOM 0 HB3 SER A 13 -10.323 -27.258 -13.235 1.00 0.00 H new ATOM 0 HG SER A 13 -12.675 -27.555 -14.399 1.00 0.00 H new ATOM 170 N LEU A 14 -11.751 -23.771 -12.602 1.00 0.00 N ATOM 171 CA LEU A 14 -11.314 -22.489 -12.055 1.00 0.00 C ATOM 172 C LEU A 14 -11.928 -22.274 -10.679 1.00 0.00 C ATOM 173 O LEU A 14 -11.371 -21.562 -9.844 1.00 0.00 O ATOM 174 CB LEU A 14 -11.704 -21.345 -12.993 1.00 0.00 C ATOM 175 CG LEU A 14 -10.804 -20.126 -12.786 1.00 0.00 C ATOM 176 CD1 LEU A 14 -9.327 -20.495 -12.940 1.00 0.00 C ATOM 177 CD2 LEU A 14 -11.173 -18.995 -13.749 1.00 0.00 C ATOM 0 H LEU A 14 -12.192 -23.712 -13.520 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.228 -22.502 -11.960 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.634 -21.680 -14.028 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.743 -21.066 -12.818 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.964 -19.773 -11.767 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.712 -19.608 -12.787 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.062 -21.252 -12.201 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.153 -20.889 -13.941 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.516 -18.142 -13.578 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -11.059 -19.340 -14.777 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.207 -18.696 -13.579 1.00 0.00 H new ATOM 189 N GLN A 15 -13.071 -22.908 -10.445 1.00 0.00 N ATOM 190 CA GLN A 15 -13.757 -22.802 -9.164 1.00 0.00 C ATOM 191 C GLN A 15 -13.054 -23.671 -8.129 1.00 0.00 C ATOM 192 O GLN A 15 -13.103 -23.394 -6.932 1.00 0.00 O ATOM 193 CB GLN A 15 -15.212 -23.243 -9.314 1.00 0.00 C ATOM 194 CG GLN A 15 -16.010 -22.980 -8.039 1.00 0.00 C ATOM 195 CD GLN A 15 -16.803 -21.686 -8.170 1.00 0.00 C ATOM 196 OE1 GLN A 15 -18.031 -21.704 -8.259 1.00 0.00 O ATOM 197 NE2 GLN A 15 -16.100 -20.558 -8.183 1.00 0.00 N ATOM 0 H GLN A 15 -13.543 -23.502 -11.127 1.00 0.00 H new ATOM 0 HA GLN A 15 -13.735 -21.764 -8.832 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -15.670 -22.711 -10.148 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -15.248 -24.305 -9.555 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -16.688 -23.812 -7.848 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -15.335 -22.916 -7.186 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -15.083 -20.590 -8.107 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -16.577 -19.661 -8.269 1.00 0.00 H new ATOM 206 N ALA A 16 -12.392 -24.724 -8.605 1.00 0.00 N ATOM 207 CA ALA A 16 -11.668 -25.639 -7.730 1.00 0.00 C ATOM 208 C ALA A 16 -10.614 -24.883 -6.933 1.00 0.00 C ATOM 209 O ALA A 16 -10.257 -25.278 -5.823 1.00 0.00 O ATOM 210 CB ALA A 16 -11.007 -26.734 -8.563 1.00 0.00 C ATOM 0 H ALA A 16 -12.343 -24.964 -9.595 1.00 0.00 H new ATOM 0 HA ALA A 16 -12.372 -26.094 -7.033 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.467 -27.415 -7.906 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.771 -27.286 -9.110 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.310 -26.283 -9.269 1.00 0.00 H new ATOM 216 N SER A 17 -10.121 -23.790 -7.507 1.00 0.00 N ATOM 217 CA SER A 17 -9.107 -22.968 -6.854 1.00 0.00 C ATOM 218 C SER A 17 -9.703 -22.251 -5.650 1.00 0.00 C ATOM 219 O SER A 17 -9.004 -21.959 -4.679 1.00 0.00 O ATOM 220 CB SER A 17 -8.550 -21.948 -7.842 1.00 0.00 C ATOM 221 OG SER A 17 -7.133 -21.897 -7.755 1.00 0.00 O ATOM 0 H SER A 17 -10.408 -23.452 -8.426 1.00 0.00 H new ATOM 0 HA SER A 17 -8.298 -23.614 -6.513 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.849 -22.214 -8.856 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.969 -20.964 -7.633 1.00 0.00 H new ATOM 0 HG SER A 17 -6.789 -21.240 -8.396 1.00 0.00 H new ATOM 227 N ALA A 18 -11.000 -21.970 -5.719 1.00 0.00 N ATOM 228 CA ALA A 18 -11.696 -21.286 -4.634 1.00 0.00 C ATOM 229 C ALA A 18 -11.822 -22.200 -3.421 1.00 0.00 C ATOM 230 O ALA A 18 -11.684 -21.758 -2.281 1.00 0.00 O ATOM 231 CB ALA A 18 -13.082 -20.847 -5.101 1.00 0.00 C ATOM 0 H ALA A 18 -11.592 -22.206 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.118 -20.407 -4.349 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.596 -20.337 -4.286 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.982 -20.168 -5.948 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.658 -21.722 -5.402 1.00 0.00 H new ATOM 237 N THR A 19 -12.089 -23.476 -3.675 1.00 0.00 N ATOM 238 CA THR A 19 -12.239 -24.460 -2.606 1.00 0.00 C ATOM 239 C THR A 19 -11.054 -24.396 -1.647 1.00 0.00 C ATOM 240 O THR A 19 -11.212 -24.571 -0.438 1.00 0.00 O ATOM 241 CB THR A 19 -12.348 -25.859 -3.205 1.00 0.00 C ATOM 242 OG1 THR A 19 -12.657 -25.771 -4.587 1.00 0.00 O ATOM 243 CG2 THR A 19 -13.413 -26.683 -2.483 1.00 0.00 C ATOM 0 H THR A 19 -12.207 -23.856 -4.614 1.00 0.00 H new ATOM 0 HA THR A 19 -13.148 -24.234 -2.048 1.00 0.00 H new ATOM 0 HB THR A 19 -11.388 -26.360 -3.081 1.00 0.00 H new ATOM 0 HG1 THR A 19 -11.827 -25.753 -5.107 1.00 0.00 H new ATOM 0 HG21 THR A 19 -13.470 -27.676 -2.930 1.00 0.00 H new ATOM 0 HG22 THR A 19 -13.150 -26.774 -1.429 1.00 0.00 H new ATOM 0 HG23 THR A 19 -14.380 -26.188 -2.574 1.00 0.00 H new ATOM 251 N GLU A 20 -9.869 -24.147 -2.194 1.00 0.00 N ATOM 252 CA GLU A 20 -8.654 -24.063 -1.403 1.00 0.00 C ATOM 253 C GLU A 20 -8.768 -22.986 -0.325 1.00 0.00 C ATOM 254 O GLU A 20 -7.996 -22.978 0.633 1.00 0.00 O ATOM 255 CB GLU A 20 -7.482 -23.742 -2.327 1.00 0.00 C ATOM 256 CG GLU A 20 -6.787 -25.004 -2.845 1.00 0.00 C ATOM 257 CD GLU A 20 -7.807 -25.998 -3.387 1.00 0.00 C ATOM 258 OE1 GLU A 20 -8.612 -26.520 -2.589 1.00 0.00 O ATOM 259 OE2 GLU A 20 -7.797 -26.251 -4.611 1.00 0.00 O ATOM 0 H GLU A 20 -9.727 -23.999 -3.193 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.494 -25.020 -0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.839 -23.154 -3.172 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.759 -23.125 -1.793 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.078 -24.739 -3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.214 -25.466 -2.041 1.00 0.00 H new ATOM 266 N TYR A 21 -9.724 -22.073 -0.485 1.00 0.00 N ATOM 267 CA TYR A 21 -9.916 -20.994 0.481 1.00 0.00 C ATOM 268 C TYR A 21 -10.884 -21.417 1.579 1.00 0.00 C ATOM 269 O TYR A 21 -10.714 -21.049 2.741 1.00 0.00 O ATOM 270 CB TYR A 21 -10.447 -19.749 -0.226 1.00 0.00 C ATOM 271 CG TYR A 21 -9.349 -18.830 -0.703 1.00 0.00 C ATOM 272 CD1 TYR A 21 -8.871 -17.833 0.129 1.00 0.00 C ATOM 273 CD2 TYR A 21 -8.819 -18.981 -1.973 1.00 0.00 C ATOM 274 CE1 TYR A 21 -7.864 -16.987 -0.310 1.00 0.00 C ATOM 275 CE2 TYR A 21 -7.813 -18.135 -2.411 1.00 0.00 C ATOM 276 CZ TYR A 21 -7.341 -17.144 -1.578 1.00 0.00 C ATOM 277 OH TYR A 21 -6.341 -16.303 -2.013 1.00 0.00 O ATOM 0 H TYR A 21 -10.375 -22.059 -1.270 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.953 -20.767 0.938 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -11.055 -20.053 -1.078 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.101 -19.203 0.454 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.282 -17.714 1.120 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -9.190 -19.759 -2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.490 -16.208 0.338 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -7.400 -18.252 -3.402 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.083 -16.547 -2.926 1.00 0.00 H new ATOM 287 N ILE A 22 -11.902 -22.186 1.208 1.00 0.00 N ATOM 288 CA ILE A 22 -12.896 -22.653 2.154 1.00 0.00 C ATOM 289 C ILE A 22 -12.328 -23.794 2.999 1.00 0.00 C ATOM 290 O ILE A 22 -12.803 -24.051 4.105 1.00 0.00 O ATOM 291 CB ILE A 22 -14.133 -23.116 1.374 1.00 0.00 C ATOM 292 CG1 ILE A 22 -14.831 -21.930 0.690 1.00 0.00 C ATOM 293 CG2 ILE A 22 -15.110 -23.862 2.271 1.00 0.00 C ATOM 294 CD1 ILE A 22 -16.031 -22.397 -0.149 1.00 0.00 C ATOM 0 H ILE A 22 -12.057 -22.499 0.249 1.00 0.00 H new ATOM 0 HA ILE A 22 -13.175 -21.846 2.831 1.00 0.00 H new ATOM 0 HB ILE A 22 -13.790 -23.805 0.602 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -15.167 -21.219 1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -14.120 -21.406 0.051 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -15.975 -24.176 1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -14.620 -24.739 2.693 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -15.437 -23.206 3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -16.503 -21.535 -0.620 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -15.689 -23.089 -0.919 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -16.752 -22.899 0.496 1.00 0.00 H new ATOM 306 N GLY A 23 -11.313 -24.474 2.474 1.00 0.00 N ATOM 307 CA GLY A 23 -10.688 -25.582 3.184 1.00 0.00 C ATOM 308 C GLY A 23 -9.196 -25.334 3.359 1.00 0.00 C ATOM 309 O GLY A 23 -8.369 -26.014 2.752 1.00 0.00 O ATOM 0 H GLY A 23 -10.907 -24.276 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.158 -25.707 4.159 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.846 -26.509 2.633 1.00 0.00 H new ATOM 313 N TYR A 24 -8.860 -24.354 4.190 1.00 0.00 N ATOM 314 CA TYR A 24 -7.464 -24.012 4.444 1.00 0.00 C ATOM 315 C TYR A 24 -6.950 -24.724 5.688 1.00 0.00 C ATOM 316 O TYR A 24 -6.024 -24.251 6.347 1.00 0.00 O ATOM 317 CB TYR A 24 -7.310 -22.502 4.600 1.00 0.00 C ATOM 318 CG TYR A 24 -8.449 -21.862 5.351 1.00 0.00 C ATOM 319 CD1 TYR A 24 -8.898 -22.423 6.531 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.044 -20.715 4.862 1.00 0.00 C ATOM 321 CE1 TYR A 24 -9.942 -21.837 7.225 1.00 0.00 C ATOM 322 CE2 TYR A 24 -10.090 -20.128 5.555 1.00 0.00 C ATOM 323 CZ TYR A 24 -10.533 -20.691 6.734 1.00 0.00 C ATOM 324 OH TYR A 24 -11.570 -20.108 7.423 1.00 0.00 O ATOM 0 H TYR A 24 -9.534 -23.782 4.699 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.871 -24.341 3.591 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.376 -22.291 5.121 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.234 -22.047 3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.433 -23.320 6.912 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.694 -20.276 3.940 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.293 -22.275 8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.557 -19.232 5.173 1.00 0.00 H new ATOM 0 HH TYR A 24 -11.873 -19.309 6.944 1.00 0.00 H new ATOM 334 N ALA A 25 -7.555 -25.864 6.007 1.00 0.00 N ATOM 335 CA ALA A 25 -7.156 -26.638 7.177 1.00 0.00 C ATOM 336 C ALA A 25 -5.699 -27.064 7.054 1.00 0.00 C ATOM 337 O ALA A 25 -4.971 -27.107 8.046 1.00 0.00 O ATOM 338 CB ALA A 25 -8.048 -27.874 7.324 1.00 0.00 C ATOM 0 H ALA A 25 -8.322 -26.272 5.472 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.269 -26.012 8.062 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.740 -28.443 8.201 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.086 -27.562 7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.954 -28.498 6.435 1.00 0.00 H new ATOM 344 N TRP A 26 -5.276 -27.375 5.833 1.00 0.00 N ATOM 345 CA TRP A 26 -3.905 -27.793 5.582 1.00 0.00 C ATOM 346 C TRP A 26 -2.939 -26.660 5.904 1.00 0.00 C ATOM 347 O TRP A 26 -1.946 -26.859 6.606 1.00 0.00 O ATOM 348 CB TRP A 26 -3.746 -28.214 4.125 1.00 0.00 C ATOM 349 CG TRP A 26 -3.674 -29.700 3.961 1.00 0.00 C ATOM 350 CD1 TRP A 26 -4.468 -30.473 3.160 1.00 0.00 C ATOM 351 CD2 TRP A 26 -2.758 -30.600 4.617 1.00 0.00 C ATOM 352 NE1 TRP A 26 -4.085 -31.778 3.291 1.00 0.00 N ATOM 353 CE2 TRP A 26 -3.051 -31.894 4.169 1.00 0.00 C ATOM 354 CE3 TRP A 26 -1.721 -30.437 5.538 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -2.347 -33.003 4.608 1.00 0.00 C ATOM 356 CZ3 TRP A 26 -1.013 -31.543 5.985 1.00 0.00 C ATOM 357 CH2 TRP A 26 -1.323 -32.816 5.524 1.00 0.00 C ATOM 0 H TRP A 26 -5.866 -27.345 5.001 1.00 0.00 H new ATOM 0 HA TRP A 26 -3.676 -28.643 6.225 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -4.585 -27.828 3.545 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -2.842 -27.763 3.717 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -5.266 -30.112 2.528 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -4.516 -32.560 2.798 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.471 -29.451 5.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -2.590 -33.991 4.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -0.213 -31.413 6.699 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.762 -33.667 5.882 1.00 0.00 H new ATOM 368 N ALA A 27 -3.235 -25.470 5.391 1.00 0.00 N ATOM 369 CA ALA A 27 -2.392 -24.303 5.630 1.00 0.00 C ATOM 370 C ALA A 27 -2.360 -23.970 7.114 1.00 0.00 C ATOM 371 O ALA A 27 -1.343 -23.509 7.632 1.00 0.00 O ATOM 372 CB ALA A 27 -2.916 -23.109 4.837 1.00 0.00 C ATOM 0 H ALA A 27 -4.052 -25.288 4.807 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.378 -24.530 5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.281 -22.243 5.021 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.906 -23.346 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.936 -22.884 5.149 1.00 0.00 H new ATOM 378 N MET A 28 -3.474 -24.214 7.803 1.00 0.00 N ATOM 379 CA MET A 28 -3.557 -23.948 9.228 1.00 0.00 C ATOM 380 C MET A 28 -2.648 -24.922 9.963 1.00 0.00 C ATOM 381 O MET A 28 -2.019 -24.574 10.963 1.00 0.00 O ATOM 382 CB MET A 28 -5.007 -24.107 9.696 1.00 0.00 C ATOM 383 CG MET A 28 -5.214 -23.684 11.153 1.00 0.00 C ATOM 384 SD MET A 28 -4.362 -22.155 11.590 1.00 0.00 S ATOM 385 CE MET A 28 -5.694 -21.240 12.383 1.00 0.00 C ATOM 0 H MET A 28 -4.327 -24.595 7.393 1.00 0.00 H new ATOM 0 HA MET A 28 -3.236 -22.928 9.440 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.657 -23.512 9.055 1.00 0.00 H new ATOM 0 HB3 MET A 28 -5.309 -25.148 9.579 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.281 -23.561 11.339 1.00 0.00 H new ATOM 0 HG3 MET A 28 -4.866 -24.483 11.807 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.324 -20.268 12.710 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.510 -21.098 11.674 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.056 -21.799 13.246 1.00 0.00 H new ATOM 395 N VAL A 29 -2.572 -26.143 9.439 1.00 0.00 N ATOM 396 CA VAL A 29 -1.725 -27.178 10.017 1.00 0.00 C ATOM 397 C VAL A 29 -0.266 -26.776 9.856 1.00 0.00 C ATOM 398 O VAL A 29 0.524 -26.868 10.796 1.00 0.00 O ATOM 399 CB VAL A 29 -1.988 -28.514 9.322 1.00 0.00 C ATOM 400 CG1 VAL A 29 -1.031 -29.587 9.832 1.00 0.00 C ATOM 401 CG2 VAL A 29 -3.435 -28.948 9.533 1.00 0.00 C ATOM 0 H VAL A 29 -3.090 -26.439 8.612 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.952 -27.289 11.077 1.00 0.00 H new ATOM 0 HB VAL A 29 -1.816 -28.383 8.254 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.236 -30.529 9.324 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -0.004 -29.283 9.632 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.168 -29.717 10.906 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.606 -29.901 9.032 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.630 -29.059 10.600 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.105 -28.195 9.118 1.00 0.00 H new ATOM 411 N VAL A 30 0.076 -26.309 8.659 1.00 0.00 N ATOM 412 CA VAL A 30 1.433 -25.864 8.370 1.00 0.00 C ATOM 413 C VAL A 30 1.797 -24.735 9.320 1.00 0.00 C ATOM 414 O VAL A 30 2.948 -24.593 9.730 1.00 0.00 O ATOM 415 CB VAL A 30 1.520 -25.398 6.918 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.862 -24.732 6.629 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.295 -26.570 5.968 1.00 0.00 C ATOM 0 H VAL A 30 -0.570 -26.229 7.873 1.00 0.00 H new ATOM 0 HA VAL A 30 2.135 -26.686 8.511 1.00 0.00 H new ATOM 0 HB VAL A 30 0.736 -24.658 6.757 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.892 -24.412 5.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.986 -23.866 7.279 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.668 -25.442 6.814 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.360 -26.221 4.938 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.056 -27.331 6.142 1.00 0.00 H new ATOM 0 HG23 VAL A 30 0.308 -26.997 6.145 1.00 0.00 H new ATOM 427 N VAL A 31 0.792 -23.947 9.684 1.00 0.00 N ATOM 428 CA VAL A 31 0.976 -22.841 10.608 1.00 0.00 C ATOM 429 C VAL A 31 1.288 -23.407 11.992 1.00 0.00 C ATOM 430 O VAL A 31 2.253 -23.007 12.645 1.00 0.00 O ATOM 431 CB VAL A 31 -0.296 -21.966 10.597 1.00 0.00 C ATOM 432 CG1 VAL A 31 -0.960 -21.867 11.970 1.00 0.00 C ATOM 433 CG2 VAL A 31 0.033 -20.571 10.073 1.00 0.00 C ATOM 0 H VAL A 31 -0.165 -24.057 9.349 1.00 0.00 H new ATOM 0 HA VAL A 31 1.813 -22.208 10.313 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.010 -22.453 9.933 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.849 -21.240 11.900 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.245 -22.863 12.309 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.261 -21.428 12.681 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.871 -19.961 10.069 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.781 -20.108 10.717 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.424 -20.646 9.058 1.00 0.00 H new ATOM 443 N ILE A 32 0.456 -24.349 12.419 1.00 0.00 N ATOM 444 CA ILE A 32 0.610 -24.999 13.711 1.00 0.00 C ATOM 445 C ILE A 32 2.030 -25.549 13.854 1.00 0.00 C ATOM 446 O ILE A 32 2.596 -25.546 14.946 1.00 0.00 O ATOM 447 CB ILE A 32 -0.434 -26.116 13.834 1.00 0.00 C ATOM 448 CG1 ILE A 32 -1.821 -25.523 14.083 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.080 -27.112 14.942 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.883 -26.615 14.179 1.00 0.00 C ATOM 0 H ILE A 32 -0.343 -24.682 11.879 1.00 0.00 H new ATOM 0 HA ILE A 32 0.451 -24.279 14.514 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.439 -26.661 12.890 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -1.810 -24.942 15.005 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.075 -24.836 13.276 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.846 -27.886 14.994 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.885 -27.570 14.725 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.026 -26.590 15.897 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.858 -26.160 14.356 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.910 -27.179 13.247 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.641 -27.287 15.003 1.00 0.00 H new ATOM 462 N VAL A 33 2.601 -26.025 12.747 1.00 0.00 N ATOM 463 CA VAL A 33 3.948 -26.577 12.757 1.00 0.00 C ATOM 464 C VAL A 33 4.907 -25.629 13.469 1.00 0.00 C ATOM 465 O VAL A 33 5.905 -26.058 14.048 1.00 0.00 O ATOM 466 CB VAL A 33 4.409 -26.825 11.323 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.857 -27.297 11.298 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.508 -27.852 10.647 1.00 0.00 C ATOM 0 H VAL A 33 2.148 -26.038 11.833 1.00 0.00 H new ATOM 0 HA VAL A 33 3.942 -27.523 13.298 1.00 0.00 H new ATOM 0 HB VAL A 33 4.343 -25.885 10.774 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.166 -27.468 10.267 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.496 -26.536 11.747 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.947 -28.225 11.862 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.849 -28.019 9.625 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.547 -28.790 11.200 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.483 -27.482 10.632 1.00 0.00 H new ATOM 478 N GLY A 34 4.596 -24.339 13.424 1.00 0.00 N ATOM 479 CA GLY A 34 5.425 -23.325 14.067 1.00 0.00 C ATOM 480 C GLY A 34 5.061 -23.187 15.537 1.00 0.00 C ATOM 481 O GLY A 34 5.936 -23.106 16.399 1.00 0.00 O ATOM 0 H GLY A 34 3.773 -23.969 12.948 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.477 -23.594 13.971 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.294 -22.367 13.563 1.00 0.00 H new ATOM 485 N ALA A 35 3.763 -23.164 15.819 1.00 0.00 N ATOM 486 CA ALA A 35 3.276 -23.038 17.188 1.00 0.00 C ATOM 487 C ALA A 35 3.583 -24.306 17.974 1.00 0.00 C ATOM 488 O ALA A 35 3.862 -24.254 19.172 1.00 0.00 O ATOM 489 CB ALA A 35 1.771 -22.782 17.185 1.00 0.00 C ATOM 0 H ALA A 35 3.027 -23.231 15.116 1.00 0.00 H new ATOM 0 HA ALA A 35 3.780 -22.197 17.663 1.00 0.00 H new ATOM 0 HB1 ALA A 35 1.416 -22.689 18.211 1.00 0.00 H new ATOM 0 HB2 ALA A 35 1.560 -21.860 16.643 1.00 0.00 H new ATOM 0 HB3 ALA A 35 1.261 -23.614 16.698 1.00 0.00 H new ATOM 495 N THR A 36 3.531 -25.445 17.288 1.00 0.00 N ATOM 496 CA THR A 36 3.804 -26.734 17.917 1.00 0.00 C ATOM 497 C THR A 36 5.123 -26.683 18.676 1.00 0.00 C ATOM 498 O THR A 36 5.247 -27.245 19.764 1.00 0.00 O ATOM 499 CB THR A 36 3.855 -27.830 16.855 1.00 0.00 C ATOM 500 OG1 THR A 36 2.619 -27.892 16.162 1.00 0.00 O ATOM 501 CG2 THR A 36 4.167 -29.182 17.490 1.00 0.00 C ATOM 0 H THR A 36 3.302 -25.501 16.296 1.00 0.00 H new ATOM 0 HA THR A 36 3.003 -26.957 18.622 1.00 0.00 H new ATOM 0 HB THR A 36 4.649 -27.590 16.148 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.415 -27.014 15.778 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.199 -29.949 16.716 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.133 -29.134 17.993 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.392 -29.431 18.216 1.00 0.00 H new