USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=8 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+ 169:sc= -0.157 (180deg=-0.452) USER MOD Single : A 12 ASN : amide:sc= -0.245 X(o=-0.24,f=0) USER MOD Single : A 13 SER OG : rot -62:sc= -3.88! USER MOD Single : A 15 GLN : amide:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 86:sc= 1.02 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 -110:sc= -0.142 (180deg=-2.59!) USER MOD Single : A 36 THR OG1 : rot 78:sc= 0.534 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -26.659 -11.561 -14.617 1.00 0.00 N ATOM 60 CA PRO A 6 -25.653 -11.167 -13.624 1.00 0.00 C ATOM 61 C PRO A 6 -26.223 -11.305 -12.217 1.00 0.00 C ATOM 62 O PRO A 6 -25.486 -11.369 -11.234 1.00 0.00 O ATOM 63 CB PRO A 6 -25.365 -9.708 -13.950 1.00 0.00 C ATOM 64 CG PRO A 6 -26.594 -9.220 -14.642 1.00 0.00 C ATOM 65 CD PRO A 6 -27.181 -10.404 -15.355 1.00 0.00 C ATOM 0 HA PRO A 6 -24.756 -11.785 -13.657 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.166 -9.133 -13.046 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.487 -9.612 -14.589 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.304 -8.807 -13.926 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.352 -8.424 -15.346 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.271 -10.379 -15.339 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.878 -10.429 -16.402 1.00 0.00 H new ATOM 73 N ALA A 7 -27.554 -11.357 -12.143 1.00 0.00 N ATOM 74 CA ALA A 7 -28.261 -11.494 -10.881 1.00 0.00 C ATOM 75 C ALA A 7 -27.936 -12.838 -10.241 1.00 0.00 C ATOM 76 O ALA A 7 -27.894 -12.958 -9.017 1.00 0.00 O ATOM 77 CB ALA A 7 -29.767 -11.378 -11.123 1.00 0.00 C ATOM 0 H ALA A 7 -28.166 -11.305 -12.958 1.00 0.00 H new ATOM 0 HA ALA A 7 -27.944 -10.700 -10.205 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -30.297 -11.481 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -29.991 -10.405 -11.560 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -30.088 -12.165 -11.805 1.00 0.00 H new ATOM 83 N LYS A 8 -27.707 -13.849 -11.076 1.00 0.00 N ATOM 84 CA LYS A 8 -27.387 -15.186 -10.585 1.00 0.00 C ATOM 85 C LYS A 8 -25.891 -15.317 -10.307 1.00 0.00 C ATOM 86 O LYS A 8 -25.470 -16.169 -9.524 1.00 0.00 O ATOM 87 CB LYS A 8 -27.825 -16.236 -11.604 1.00 0.00 C ATOM 88 CG LYS A 8 -26.996 -16.154 -12.883 1.00 0.00 C ATOM 89 CD LYS A 8 -26.518 -17.541 -13.318 1.00 0.00 C ATOM 90 CE LYS A 8 -25.691 -17.484 -14.604 1.00 0.00 C ATOM 91 NZ LYS A 8 -24.936 -16.202 -14.715 1.00 0.00 N ATOM 0 H LYS A 8 -27.737 -13.768 -12.092 1.00 0.00 H new ATOM 0 HA LYS A 8 -27.925 -15.348 -9.651 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -27.727 -17.230 -11.169 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -28.879 -16.095 -11.843 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -27.591 -15.705 -13.678 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -26.136 -15.503 -12.722 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -25.920 -17.985 -12.522 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -27.380 -18.191 -13.470 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -24.993 -18.321 -14.626 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -26.349 -17.595 -15.466 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -24.249 -16.270 -15.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -25.599 -15.424 -14.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -24.433 -16.017 -13.824 1.00 0.00 H new ATOM 105 N ALA A 9 -25.091 -14.474 -10.955 1.00 0.00 N ATOM 106 CA ALA A 9 -23.642 -14.501 -10.777 1.00 0.00 C ATOM 107 C ALA A 9 -23.275 -14.218 -9.326 1.00 0.00 C ATOM 108 O ALA A 9 -22.743 -15.082 -8.630 1.00 0.00 O ATOM 109 CB ALA A 9 -22.986 -13.469 -11.688 1.00 0.00 C ATOM 0 H ALA A 9 -25.422 -13.764 -11.608 1.00 0.00 H new ATOM 0 HA ALA A 9 -23.280 -15.495 -11.040 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -21.905 -13.496 -11.549 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -23.224 -13.697 -12.727 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -23.359 -12.475 -11.440 1.00 0.00 H new ATOM 115 N ALA A 10 -23.561 -12.998 -8.876 1.00 0.00 N ATOM 116 CA ALA A 10 -23.260 -12.588 -7.505 1.00 0.00 C ATOM 117 C ALA A 10 -23.713 -13.651 -6.509 1.00 0.00 C ATOM 118 O ALA A 10 -23.113 -13.813 -5.446 1.00 0.00 O ATOM 119 CB ALA A 10 -23.952 -11.264 -7.196 1.00 0.00 C ATOM 0 H ALA A 10 -24.002 -12.274 -9.443 1.00 0.00 H new ATOM 0 HA ALA A 10 -22.181 -12.465 -7.412 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -23.724 -10.964 -6.173 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -23.598 -10.498 -7.886 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -25.030 -11.382 -7.307 1.00 0.00 H new ATOM 125 N PHE A 11 -24.777 -14.373 -6.855 1.00 0.00 N ATOM 126 CA PHE A 11 -25.306 -15.417 -5.982 1.00 0.00 C ATOM 127 C PHE A 11 -24.422 -16.661 -6.036 1.00 0.00 C ATOM 128 O PHE A 11 -24.065 -17.219 -4.999 1.00 0.00 O ATOM 129 CB PHE A 11 -26.744 -15.766 -6.382 1.00 0.00 C ATOM 130 CG PHE A 11 -27.437 -16.707 -5.406 1.00 0.00 C ATOM 131 CD1 PHE A 11 -26.841 -17.026 -4.190 1.00 0.00 C ATOM 132 CD2 PHE A 11 -28.676 -17.256 -5.725 1.00 0.00 C ATOM 133 CE1 PHE A 11 -27.475 -17.882 -3.307 1.00 0.00 C ATOM 134 CE2 PHE A 11 -29.306 -18.112 -4.836 1.00 0.00 C ATOM 135 CZ PHE A 11 -28.706 -18.425 -3.629 1.00 0.00 C ATOM 0 H PHE A 11 -25.287 -14.255 -7.730 1.00 0.00 H new ATOM 0 HA PHE A 11 -25.310 -15.042 -4.958 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -27.324 -14.846 -6.461 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -26.736 -16.223 -7.371 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -25.880 -16.604 -3.934 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -29.147 -17.014 -6.667 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -27.008 -18.127 -2.364 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -30.267 -18.536 -5.086 1.00 0.00 H new ATOM 0 HZ PHE A 11 -29.199 -19.093 -2.938 1.00 0.00 H new ATOM 145 N ASN A 12 -24.067 -17.091 -7.246 1.00 0.00 N ATOM 146 CA ASN A 12 -23.219 -18.269 -7.420 1.00 0.00 C ATOM 147 C ASN A 12 -21.818 -18.003 -6.877 1.00 0.00 C ATOM 148 O ASN A 12 -21.105 -18.930 -6.491 1.00 0.00 O ATOM 149 CB ASN A 12 -23.141 -18.640 -8.899 1.00 0.00 C ATOM 150 CG ASN A 12 -22.633 -20.067 -9.059 1.00 0.00 C ATOM 151 OD1 ASN A 12 -23.417 -21.001 -9.220 1.00 0.00 O ATOM 152 ND2 ASN A 12 -21.316 -20.235 -9.015 1.00 0.00 N ATOM 0 H ASN A 12 -24.352 -16.643 -8.117 1.00 0.00 H new ATOM 0 HA ASN A 12 -23.657 -19.098 -6.864 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -24.125 -18.543 -9.358 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -22.477 -17.950 -9.420 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -20.917 -21.168 -9.117 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -20.704 -19.431 -8.880 1.00 0.00 H new ATOM 159 N SER A 13 -21.429 -16.732 -6.853 1.00 0.00 N ATOM 160 CA SER A 13 -20.115 -16.331 -6.362 1.00 0.00 C ATOM 161 C SER A 13 -19.899 -16.833 -4.939 1.00 0.00 C ATOM 162 O SER A 13 -18.787 -17.208 -4.566 1.00 0.00 O ATOM 163 CB SER A 13 -19.999 -14.810 -6.403 1.00 0.00 C ATOM 164 OG SER A 13 -21.151 -14.248 -7.007 1.00 0.00 O ATOM 0 H SER A 13 -22.010 -15.956 -7.171 1.00 0.00 H new ATOM 0 HA SER A 13 -19.349 -16.771 -7.001 1.00 0.00 H new ATOM 0 HB2 SER A 13 -19.882 -14.419 -5.392 1.00 0.00 H new ATOM 0 HB3 SER A 13 -19.109 -14.521 -6.961 1.00 0.00 H new ATOM 0 HG SER A 13 -21.222 -14.563 -7.932 1.00 0.00 H new ATOM 170 N LEU A 14 -20.967 -16.836 -4.147 1.00 0.00 N ATOM 171 CA LEU A 14 -20.892 -17.290 -2.762 1.00 0.00 C ATOM 172 C LEU A 14 -20.318 -18.699 -2.688 1.00 0.00 C ATOM 173 O LEU A 14 -19.764 -19.100 -1.664 1.00 0.00 O ATOM 174 CB LEU A 14 -22.280 -17.260 -2.124 1.00 0.00 C ATOM 175 CG LEU A 14 -22.245 -17.791 -0.692 1.00 0.00 C ATOM 176 CD1 LEU A 14 -21.177 -17.075 0.136 1.00 0.00 C ATOM 177 CD2 LEU A 14 -23.614 -17.666 -0.020 1.00 0.00 C ATOM 0 H LEU A 14 -21.894 -16.529 -4.440 1.00 0.00 H new ATOM 0 HA LEU A 14 -20.232 -16.617 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -22.661 -16.239 -2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -22.969 -17.859 -2.719 1.00 0.00 H new ATOM 0 HG LEU A 14 -21.987 -18.849 -0.743 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -21.175 -17.474 1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -20.199 -17.233 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -21.395 -16.007 0.166 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -23.556 -18.052 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -23.912 -16.618 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -24.350 -18.239 -0.584 1.00 0.00 H new ATOM 189 N GLN A 15 -20.451 -19.447 -3.776 1.00 0.00 N ATOM 190 CA GLN A 15 -19.943 -20.814 -3.834 1.00 0.00 C ATOM 191 C GLN A 15 -18.431 -20.800 -4.017 1.00 0.00 C ATOM 192 O GLN A 15 -17.727 -21.683 -3.526 1.00 0.00 O ATOM 193 CB GLN A 15 -20.611 -21.567 -4.986 1.00 0.00 C ATOM 194 CG GLN A 15 -19.990 -22.945 -5.202 1.00 0.00 C ATOM 195 CD GLN A 15 -20.895 -23.798 -6.080 1.00 0.00 C ATOM 196 OE1 GLN A 15 -20.501 -24.226 -7.164 1.00 0.00 O ATOM 197 NE2 GLN A 15 -22.113 -24.045 -5.611 1.00 0.00 N ATOM 0 H GLN A 15 -20.907 -19.131 -4.632 1.00 0.00 H new ATOM 0 HA GLN A 15 -20.176 -21.323 -2.899 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -21.675 -21.677 -4.779 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -20.523 -20.982 -5.901 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -19.011 -22.841 -5.669 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -19.835 -23.436 -4.242 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -22.397 -23.669 -4.706 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -22.764 -24.610 -6.156 1.00 0.00 H new ATOM 206 N ALA A 16 -17.938 -19.788 -4.722 1.00 0.00 N ATOM 207 CA ALA A 16 -16.507 -19.650 -4.969 1.00 0.00 C ATOM 208 C ALA A 16 -15.777 -19.303 -3.677 1.00 0.00 C ATOM 209 O ALA A 16 -14.583 -19.566 -3.538 1.00 0.00 O ATOM 210 CB ALA A 16 -16.262 -18.563 -6.011 1.00 0.00 C ATOM 0 H ALA A 16 -18.509 -19.050 -5.133 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.124 -20.599 -5.344 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.191 -18.466 -6.190 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.763 -18.831 -6.941 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.657 -17.614 -5.647 1.00 0.00 H new ATOM 216 N SER A 17 -16.500 -18.710 -2.731 1.00 0.00 N ATOM 217 CA SER A 17 -15.922 -18.324 -1.448 1.00 0.00 C ATOM 218 C SER A 17 -15.161 -19.488 -0.828 1.00 0.00 C ATOM 219 O SER A 17 -14.243 -19.286 -0.035 1.00 0.00 O ATOM 220 CB SER A 17 -17.025 -17.864 -0.501 1.00 0.00 C ATOM 221 OG SER A 17 -17.403 -16.527 -0.797 1.00 0.00 O ATOM 0 H SER A 17 -17.490 -18.486 -2.830 1.00 0.00 H new ATOM 0 HA SER A 17 -15.224 -17.504 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 17 -17.889 -18.522 -0.592 1.00 0.00 H new ATOM 0 HB3 SER A 17 -16.680 -17.932 0.531 1.00 0.00 H new ATOM 0 HG SER A 17 -18.113 -16.244 -0.183 1.00 0.00 H new ATOM 227 N ALA A 18 -15.547 -20.708 -1.192 1.00 0.00 N ATOM 228 CA ALA A 18 -14.900 -21.910 -0.669 1.00 0.00 C ATOM 229 C ALA A 18 -13.381 -21.770 -0.718 1.00 0.00 C ATOM 230 O ALA A 18 -12.670 -22.322 0.122 1.00 0.00 O ATOM 231 CB ALA A 18 -15.338 -23.127 -1.478 1.00 0.00 C ATOM 0 H ALA A 18 -16.306 -20.891 -1.848 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.200 -22.041 0.371 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -14.853 -24.020 -1.084 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.420 -23.241 -1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -15.055 -22.991 -2.522 1.00 0.00 H new ATOM 237 N THR A 19 -12.890 -21.028 -1.706 1.00 0.00 N ATOM 238 CA THR A 19 -11.454 -20.814 -1.865 1.00 0.00 C ATOM 239 C THR A 19 -10.858 -20.209 -0.599 1.00 0.00 C ATOM 240 O THR A 19 -9.771 -20.594 -0.168 1.00 0.00 O ATOM 241 CB THR A 19 -11.194 -19.893 -3.054 1.00 0.00 C ATOM 242 OG1 THR A 19 -12.249 -20.005 -3.996 1.00 0.00 O ATOM 243 CG2 THR A 19 -9.864 -20.231 -3.719 1.00 0.00 C ATOM 0 H THR A 19 -13.465 -20.564 -2.409 1.00 0.00 H new ATOM 0 HA THR A 19 -10.978 -21.778 -2.046 1.00 0.00 H new ATOM 0 HB THR A 19 -11.147 -18.867 -2.690 1.00 0.00 H new ATOM 0 HG1 THR A 19 -12.979 -19.402 -3.743 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.699 -19.562 -4.564 1.00 0.00 H new ATOM 0 HG22 THR A 19 -9.056 -20.111 -2.998 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.885 -21.262 -4.071 1.00 0.00 H new ATOM 251 N GLU A 20 -11.574 -19.257 -0.008 1.00 0.00 N ATOM 252 CA GLU A 20 -11.129 -18.590 1.199 1.00 0.00 C ATOM 253 C GLU A 20 -10.696 -19.596 2.259 1.00 0.00 C ATOM 254 O GLU A 20 -9.842 -19.306 3.095 1.00 0.00 O ATOM 255 CB GLU A 20 -12.268 -17.724 1.721 1.00 0.00 C ATOM 256 CG GLU A 20 -13.368 -18.559 2.389 1.00 0.00 C ATOM 257 CD GLU A 20 -14.725 -17.893 2.197 1.00 0.00 C ATOM 258 OE1 GLU A 20 -14.811 -16.934 1.401 1.00 0.00 O ATOM 259 OE2 GLU A 20 -15.700 -18.331 2.843 1.00 0.00 O ATOM 0 H GLU A 20 -12.476 -18.931 -0.356 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.263 -17.970 0.968 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.875 -17.003 2.438 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.696 -17.154 0.897 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.383 -19.562 1.962 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -13.156 -18.669 3.453 1.00 0.00 H new ATOM 266 N TYR A 21 -11.307 -20.770 2.227 1.00 0.00 N ATOM 267 CA TYR A 21 -11.008 -21.820 3.196 1.00 0.00 C ATOM 268 C TYR A 21 -9.842 -22.682 2.727 1.00 0.00 C ATOM 269 O TYR A 21 -8.987 -23.066 3.525 1.00 0.00 O ATOM 270 CB TYR A 21 -12.240 -22.693 3.405 1.00 0.00 C ATOM 271 CG TYR A 21 -13.265 -22.056 4.309 1.00 0.00 C ATOM 272 CD1 TYR A 21 -14.257 -21.251 3.774 1.00 0.00 C ATOM 273 CD2 TYR A 21 -13.216 -22.276 5.674 1.00 0.00 C ATOM 274 CE1 TYR A 21 -15.198 -20.668 4.605 1.00 0.00 C ATOM 275 CE2 TYR A 21 -14.159 -21.692 6.504 1.00 0.00 C ATOM 276 CZ TYR A 21 -15.145 -20.891 5.966 1.00 0.00 C ATOM 277 OH TYR A 21 -16.081 -20.312 6.791 1.00 0.00 O ATOM 0 H TYR A 21 -12.016 -21.023 1.539 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.728 -21.347 4.137 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -12.697 -22.905 2.438 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.934 -23.649 3.829 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -14.296 -21.078 2.709 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.443 -22.903 6.093 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -15.972 -20.040 4.189 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.122 -21.863 7.570 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.903 -20.570 7.719 1.00 0.00 H new ATOM 287 N ILE A 22 -9.805 -22.986 1.435 1.00 0.00 N ATOM 288 CA ILE A 22 -8.743 -23.797 0.874 1.00 0.00 C ATOM 289 C ILE A 22 -7.424 -23.026 0.912 1.00 0.00 C ATOM 290 O ILE A 22 -6.348 -23.622 0.939 1.00 0.00 O ATOM 291 CB ILE A 22 -9.118 -24.175 -0.565 1.00 0.00 C ATOM 292 CG1 ILE A 22 -10.319 -25.136 -0.588 1.00 0.00 C ATOM 293 CG2 ILE A 22 -7.937 -24.782 -1.309 1.00 0.00 C ATOM 294 CD1 ILE A 22 -10.748 -25.459 -2.027 1.00 0.00 C ATOM 0 H ILE A 22 -10.503 -22.679 0.758 1.00 0.00 H new ATOM 0 HA ILE A 22 -8.616 -24.708 1.460 1.00 0.00 H new ATOM 0 HB ILE A 22 -9.401 -23.256 -1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.060 -26.058 -0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -11.155 -24.690 -0.049 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.239 -25.038 -2.325 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -7.120 -24.062 -1.344 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -7.605 -25.682 -0.792 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -11.599 -26.140 -2.009 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -11.031 -24.539 -2.538 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -9.919 -25.928 -2.557 1.00 0.00 H new ATOM 306 N GLY A 23 -7.515 -21.699 0.917 1.00 0.00 N ATOM 307 CA GLY A 23 -6.327 -20.851 0.954 1.00 0.00 C ATOM 308 C GLY A 23 -5.634 -20.952 2.307 1.00 0.00 C ATOM 309 O GLY A 23 -4.407 -21.019 2.383 1.00 0.00 O ATOM 0 H GLY A 23 -8.398 -21.188 0.896 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.637 -21.148 0.164 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.607 -19.816 0.760 1.00 0.00 H new ATOM 313 N TYR A 24 -6.427 -20.961 3.373 1.00 0.00 N ATOM 314 CA TYR A 24 -5.896 -21.052 4.727 1.00 0.00 C ATOM 315 C TYR A 24 -5.477 -22.483 5.065 1.00 0.00 C ATOM 316 O TYR A 24 -4.946 -22.737 6.146 1.00 0.00 O ATOM 317 CB TYR A 24 -6.951 -20.572 5.718 1.00 0.00 C ATOM 318 CG TYR A 24 -7.689 -19.329 5.266 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.111 -18.455 4.356 1.00 0.00 C ATOM 320 CD2 TYR A 24 -8.951 -19.059 5.769 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.795 -17.321 3.955 1.00 0.00 C ATOM 322 CE2 TYR A 24 -9.632 -17.924 5.365 1.00 0.00 C ATOM 323 CZ TYR A 24 -9.051 -17.060 4.460 1.00 0.00 C ATOM 324 OH TYR A 24 -9.729 -15.932 4.059 1.00 0.00 O ATOM 0 H TYR A 24 -7.444 -20.906 3.324 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.011 -20.420 4.793 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.672 -21.372 5.883 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -6.472 -20.371 6.676 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.127 -18.660 3.961 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.405 -19.736 6.478 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.345 -16.641 3.247 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -10.616 -17.715 5.757 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.600 -15.897 4.507 1.00 0.00 H new ATOM 334 N ALA A 25 -5.712 -23.419 4.145 1.00 0.00 N ATOM 335 CA ALA A 25 -5.348 -24.816 4.371 1.00 0.00 C ATOM 336 C ALA A 25 -3.875 -24.922 4.747 1.00 0.00 C ATOM 337 O ALA A 25 -3.515 -25.621 5.695 1.00 0.00 O ATOM 338 CB ALA A 25 -5.622 -25.645 3.113 1.00 0.00 C ATOM 0 H ALA A 25 -6.150 -23.236 3.242 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.953 -25.204 5.191 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.346 -26.684 3.295 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.682 -25.589 2.864 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.033 -25.253 2.284 1.00 0.00 H new ATOM 344 N TRP A 26 -3.027 -24.223 4.001 1.00 0.00 N ATOM 345 CA TRP A 26 -1.597 -24.231 4.250 1.00 0.00 C ATOM 346 C TRP A 26 -1.305 -23.679 5.639 1.00 0.00 C ATOM 347 O TRP A 26 -0.481 -24.223 6.374 1.00 0.00 O ATOM 348 CB TRP A 26 -0.896 -23.388 3.193 1.00 0.00 C ATOM 349 CG TRP A 26 -0.436 -24.197 2.017 1.00 0.00 C ATOM 350 CD1 TRP A 26 -0.875 -24.087 0.726 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.557 -25.244 2.019 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.210 -24.999 -0.045 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.667 -25.719 0.706 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.361 -25.822 3.003 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.542 -26.736 0.362 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.240 -26.842 2.666 1.00 0.00 C ATOM 357 CH2 TRP A 26 2.329 -27.295 1.356 1.00 0.00 C ATOM 0 H TRP A 26 -3.312 -23.640 3.214 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.227 -25.255 4.198 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.574 -22.607 2.848 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.038 -22.889 3.643 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -1.624 -23.393 0.374 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.352 -25.123 -1.047 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.299 -25.476 4.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.609 -27.085 -0.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.860 -27.288 3.429 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.018 -28.090 1.110 1.00 0.00 H new ATOM 368 N ALA A 27 -1.991 -22.597 5.996 1.00 0.00 N ATOM 369 CA ALA A 27 -1.809 -21.975 7.303 1.00 0.00 C ATOM 370 C ALA A 27 -2.228 -22.942 8.401 1.00 0.00 C ATOM 371 O ALA A 27 -1.655 -22.944 9.490 1.00 0.00 O ATOM 372 CB ALA A 27 -2.626 -20.690 7.394 1.00 0.00 C ATOM 0 H ALA A 27 -2.677 -22.134 5.400 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.755 -21.728 7.432 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.481 -20.236 8.374 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.299 -19.995 6.620 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.682 -20.920 7.253 1.00 0.00 H new ATOM 378 N MET A 28 -3.222 -23.778 8.107 1.00 0.00 N ATOM 379 CA MET A 28 -3.699 -24.759 9.065 1.00 0.00 C ATOM 380 C MET A 28 -2.603 -25.789 9.287 1.00 0.00 C ATOM 381 O MET A 28 -2.419 -26.298 10.392 1.00 0.00 O ATOM 382 CB MET A 28 -4.962 -25.431 8.519 1.00 0.00 C ATOM 383 CG MET A 28 -5.655 -26.336 9.542 1.00 0.00 C ATOM 384 SD MET A 28 -5.722 -25.637 11.204 1.00 0.00 S ATOM 385 CE MET A 28 -5.542 -27.124 12.202 1.00 0.00 C ATOM 0 H MET A 28 -3.709 -23.791 7.211 1.00 0.00 H new ATOM 0 HA MET A 28 -3.944 -24.279 10.013 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.662 -24.662 8.191 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.701 -26.021 7.640 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.670 -26.541 9.203 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.133 -27.292 9.581 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.485 -27.342 12.704 1.00 0.00 H new ATOM 0 HE2 MET A 28 -5.271 -27.962 11.560 1.00 0.00 H new ATOM 0 HE3 MET A 28 -4.761 -26.970 12.947 1.00 0.00 H new ATOM 395 N VAL A 29 -1.863 -26.069 8.217 1.00 0.00 N ATOM 396 CA VAL A 29 -0.757 -27.014 8.266 1.00 0.00 C ATOM 397 C VAL A 29 0.363 -26.424 9.109 1.00 0.00 C ATOM 398 O VAL A 29 0.981 -27.115 9.919 1.00 0.00 O ATOM 399 CB VAL A 29 -0.263 -27.305 6.849 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.986 -28.180 6.876 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.364 -27.971 6.029 1.00 0.00 C ATOM 0 H VAL A 29 -2.013 -25.649 7.300 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.088 -27.950 8.715 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.002 -26.357 6.378 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.317 -28.373 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.777 -27.668 7.424 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.757 -29.126 7.368 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.997 -28.172 5.022 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.654 -28.908 6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.228 -27.309 5.975 1.00 0.00 H new ATOM 411 N VAL A 30 0.602 -25.130 8.922 1.00 0.00 N ATOM 412 CA VAL A 30 1.629 -24.420 9.672 1.00 0.00 C ATOM 413 C VAL A 30 1.205 -24.324 11.130 1.00 0.00 C ATOM 414 O VAL A 30 2.011 -24.520 12.040 1.00 0.00 O ATOM 415 CB VAL A 30 1.829 -23.029 9.077 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.776 -22.195 9.934 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.353 -23.131 7.647 1.00 0.00 C ATOM 0 H VAL A 30 0.095 -24.550 8.254 1.00 0.00 H new ATOM 0 HA VAL A 30 2.574 -24.960 9.613 1.00 0.00 H new ATOM 0 HB VAL A 30 0.861 -22.528 9.060 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.900 -21.209 9.486 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.361 -22.088 10.936 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.745 -22.691 9.993 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.490 -22.130 7.237 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.307 -23.657 7.646 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.636 -23.678 7.035 1.00 0.00 H new ATOM 427 N VAL A 31 -0.076 -24.047 11.340 1.00 0.00 N ATOM 428 CA VAL A 31 -0.632 -23.951 12.681 1.00 0.00 C ATOM 429 C VAL A 31 -0.347 -25.255 13.424 1.00 0.00 C ATOM 430 O VAL A 31 0.188 -25.255 14.532 1.00 0.00 O ATOM 431 CB VAL A 31 -2.143 -23.648 12.576 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.010 -24.688 13.287 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.436 -22.257 13.132 1.00 0.00 C ATOM 0 H VAL A 31 -0.751 -23.884 10.593 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.173 -23.140 13.246 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.402 -23.689 11.518 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.061 -24.421 13.178 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.837 -25.669 12.845 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.750 -24.716 14.345 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.504 -22.051 13.054 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.133 -22.212 14.178 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.881 -21.513 12.561 1.00 0.00 H new ATOM 443 N ILE A 32 -0.709 -26.361 12.786 1.00 0.00 N ATOM 444 CA ILE A 32 -0.502 -27.687 13.347 1.00 0.00 C ATOM 445 C ILE A 32 0.953 -27.840 13.791 1.00 0.00 C ATOM 446 O ILE A 32 1.227 -28.241 14.923 1.00 0.00 O ATOM 447 CB ILE A 32 -0.875 -28.731 12.290 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.391 -28.822 12.147 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.296 -30.110 12.616 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.781 -29.799 11.042 1.00 0.00 C ATOM 0 H ILE A 32 -1.153 -26.363 11.868 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.134 -27.832 14.223 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.441 -28.405 11.345 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.830 -29.143 13.092 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.798 -27.836 11.925 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.585 -30.819 11.840 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.791 -30.046 12.662 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.681 -30.448 13.578 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.867 -29.844 10.963 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.361 -29.462 10.094 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.393 -30.790 11.279 1.00 0.00 H new ATOM 462 N VAL A 33 1.882 -27.518 12.894 1.00 0.00 N ATOM 463 CA VAL A 33 3.297 -27.617 13.189 1.00 0.00 C ATOM 464 C VAL A 33 3.659 -26.721 14.367 1.00 0.00 C ATOM 465 O VAL A 33 4.360 -27.142 15.287 1.00 0.00 O ATOM 466 CB VAL A 33 4.103 -27.220 11.958 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.593 -27.292 12.254 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.749 -28.115 10.774 1.00 0.00 C ATOM 0 H VAL A 33 1.672 -27.185 11.953 1.00 0.00 H new ATOM 0 HA VAL A 33 3.533 -28.647 13.457 1.00 0.00 H new ATOM 0 HB VAL A 33 3.851 -26.192 11.698 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.155 -27.006 11.365 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.835 -26.612 13.071 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.859 -28.310 12.539 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.334 -27.816 9.904 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.972 -29.153 11.023 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.687 -28.016 10.548 1.00 0.00 H new ATOM 478 N GLY A 34 3.176 -25.483 14.332 1.00 0.00 N ATOM 479 CA GLY A 34 3.447 -24.524 15.398 1.00 0.00 C ATOM 480 C GLY A 34 2.958 -25.055 16.738 1.00 0.00 C ATOM 481 O GLY A 34 3.684 -25.025 17.731 1.00 0.00 O ATOM 0 H GLY A 34 2.595 -25.120 13.577 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.517 -24.323 15.450 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.955 -23.577 15.175 1.00 0.00 H new ATOM 485 N ALA A 35 1.723 -25.545 16.758 1.00 0.00 N ATOM 486 CA ALA A 35 1.134 -26.088 17.977 1.00 0.00 C ATOM 487 C ALA A 35 2.000 -27.215 18.523 1.00 0.00 C ATOM 488 O ALA A 35 2.454 -27.164 19.665 1.00 0.00 O ATOM 489 CB ALA A 35 -0.272 -26.605 17.689 1.00 0.00 C ATOM 0 H ALA A 35 1.110 -25.577 15.943 1.00 0.00 H new ATOM 0 HA ALA A 35 1.077 -25.296 18.723 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.706 -27.009 18.604 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.893 -25.787 17.324 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.224 -27.389 16.933 1.00 0.00 H new ATOM 495 N THR A 36 2.227 -28.232 17.697 1.00 0.00 N ATOM 496 CA THR A 36 3.042 -29.382 18.087 1.00 0.00 C ATOM 497 C THR A 36 4.328 -28.924 18.769 1.00 0.00 C ATOM 498 O THR A 36 4.684 -29.415 19.840 1.00 0.00 O ATOM 499 CB THR A 36 3.373 -30.220 16.854 1.00 0.00 C ATOM 500 OG1 THR A 36 2.177 -30.700 16.260 1.00 0.00 O ATOM 501 CG2 THR A 36 4.281 -31.391 17.217 1.00 0.00 C ATOM 0 H THR A 36 1.857 -28.284 16.748 1.00 0.00 H new ATOM 0 HA THR A 36 2.476 -29.988 18.794 1.00 0.00 H new ATOM 0 HB THR A 36 3.901 -29.587 16.141 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.757 -29.981 15.744 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.502 -31.972 16.321 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.211 -31.012 17.642 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.780 -32.027 17.947 1.00 0.00 H new