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+ 156:sc= -1.26 (180deg=-2.59!) USER MOD Single : A 12 ASN :FLIP amide:sc= 0.834 F(o=-0.016,f=0.83) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.44 X(o=-0.44,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 103:sc= 1.26 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 102:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -9.086 -0.071 -17.517 1.00 0.00 N ATOM 60 CA PRO A 6 -8.634 -1.022 -16.489 1.00 0.00 C ATOM 61 C PRO A 6 -9.755 -1.968 -16.074 1.00 0.00 C ATOM 62 O PRO A 6 -9.508 -3.020 -15.485 1.00 0.00 O ATOM 63 CB PRO A 6 -8.168 -0.127 -15.342 1.00 0.00 C ATOM 64 CG PRO A 6 -8.881 1.164 -15.556 1.00 0.00 C ATOM 65 CD PRO A 6 -8.995 1.313 -17.054 1.00 0.00 C ATOM 0 HA PRO A 6 -7.839 -1.681 -16.839 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.418 -0.562 -14.374 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.087 0.010 -15.361 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.864 1.153 -15.086 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.328 1.996 -15.119 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.875 1.891 -17.336 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -8.129 1.823 -17.476 1.00 0.00 H new ATOM 73 N ALA A 7 -10.986 -1.601 -16.421 1.00 0.00 N ATOM 74 CA ALA A 7 -12.147 -2.425 -16.127 1.00 0.00 C ATOM 75 C ALA A 7 -11.986 -3.776 -16.805 1.00 0.00 C ATOM 76 O ALA A 7 -12.455 -4.801 -16.308 1.00 0.00 O ATOM 77 CB ALA A 7 -13.401 -1.738 -16.658 1.00 0.00 C ATOM 0 H ALA A 7 -11.202 -0.732 -16.909 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.236 -2.564 -15.050 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.273 -2.354 -16.439 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.514 -0.765 -16.179 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -13.313 -1.603 -17.736 1.00 0.00 H new ATOM 83 N LYS A 8 -11.318 -3.760 -17.954 1.00 0.00 N ATOM 84 CA LYS A 8 -11.080 -4.966 -18.736 1.00 0.00 C ATOM 85 C LYS A 8 -10.205 -5.949 -17.961 1.00 0.00 C ATOM 86 O LYS A 8 -10.249 -7.155 -18.202 1.00 0.00 O ATOM 87 CB LYS A 8 -10.418 -4.585 -20.064 1.00 0.00 C ATOM 88 CG LYS A 8 -8.951 -4.197 -19.877 1.00 0.00 C ATOM 89 CD LYS A 8 -8.022 -5.328 -20.322 1.00 0.00 C ATOM 90 CE LYS A 8 -6.546 -4.931 -20.224 1.00 0.00 C ATOM 91 NZ LYS A 8 -6.313 -3.940 -19.134 1.00 0.00 N ATOM 0 H LYS A 8 -10.928 -2.913 -18.367 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.033 -5.456 -18.937 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.487 -5.423 -20.758 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.959 -3.753 -20.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.734 -3.296 -20.451 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.765 -3.960 -18.830 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.202 -6.209 -19.706 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.255 -5.605 -21.350 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.941 -5.820 -20.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.218 -4.510 -21.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.323 -3.994 -18.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.513 -2.982 -19.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.941 -4.152 -18.332 1.00 0.00 H new ATOM 105 N ALA A 9 -9.405 -5.426 -17.036 1.00 0.00 N ATOM 106 CA ALA A 9 -8.513 -6.259 -16.232 1.00 0.00 C ATOM 107 C ALA A 9 -9.172 -6.647 -14.913 1.00 0.00 C ATOM 108 O ALA A 9 -9.358 -7.830 -14.628 1.00 0.00 O ATOM 109 CB ALA A 9 -7.208 -5.515 -15.961 1.00 0.00 C ATOM 0 H ALA A 9 -9.355 -4.430 -16.824 1.00 0.00 H new ATOM 0 HA ALA A 9 -8.300 -7.170 -16.791 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.549 -6.143 -15.361 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.721 -5.278 -16.907 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.421 -4.592 -15.421 1.00 0.00 H new ATOM 115 N ALA A 10 -9.516 -5.646 -14.105 1.00 0.00 N ATOM 116 CA ALA A 10 -10.148 -5.879 -12.806 1.00 0.00 C ATOM 117 C ALA A 10 -11.262 -6.916 -12.917 1.00 0.00 C ATOM 118 O ALA A 10 -11.547 -7.638 -11.961 1.00 0.00 O ATOM 119 CB ALA A 10 -10.716 -4.571 -12.264 1.00 0.00 C ATOM 0 H ALA A 10 -9.367 -4.662 -14.327 1.00 0.00 H new ATOM 0 HA ALA A 10 -9.390 -6.260 -12.122 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.185 -4.751 -11.297 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.911 -3.845 -12.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -11.458 -4.181 -12.960 1.00 0.00 H new ATOM 125 N PHE A 11 -11.889 -6.984 -14.084 1.00 0.00 N ATOM 126 CA PHE A 11 -12.975 -7.931 -14.318 1.00 0.00 C ATOM 127 C PHE A 11 -12.445 -9.360 -14.351 1.00 0.00 C ATOM 128 O PHE A 11 -13.092 -10.282 -13.855 1.00 0.00 O ATOM 129 CB PHE A 11 -13.673 -7.604 -15.640 1.00 0.00 C ATOM 130 CG PHE A 11 -14.957 -8.389 -15.869 1.00 0.00 C ATOM 131 CD1 PHE A 11 -15.494 -9.177 -14.856 1.00 0.00 C ATOM 132 CD2 PHE A 11 -15.605 -8.321 -17.100 1.00 0.00 C ATOM 133 CE1 PHE A 11 -16.661 -9.889 -15.073 1.00 0.00 C ATOM 134 CE2 PHE A 11 -16.773 -9.036 -17.309 1.00 0.00 C ATOM 135 CZ PHE A 11 -17.300 -9.818 -16.298 1.00 0.00 C ATOM 0 H PHE A 11 -11.665 -6.394 -14.885 1.00 0.00 H new ATOM 0 HA PHE A 11 -13.691 -7.847 -13.501 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -13.901 -6.538 -15.666 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -12.985 -7.803 -16.462 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.999 -9.233 -13.898 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -15.197 -7.711 -17.892 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -17.073 -10.501 -14.285 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -17.273 -8.982 -18.265 1.00 0.00 H new ATOM 0 HZ PHE A 11 -18.211 -10.374 -16.465 1.00 0.00 H new ATOM 145 N ASN A 12 -11.269 -9.542 -14.939 1.00 0.00 N ATOM 146 CA ASN A 12 -10.659 -10.865 -15.038 1.00 0.00 C ATOM 147 C ASN A 12 -9.856 -11.204 -13.783 1.00 0.00 C ATOM 148 O ASN A 12 -9.177 -12.231 -13.737 1.00 0.00 O ATOM 149 CB ASN A 12 -9.751 -10.923 -16.261 1.00 0.00 C ATOM 150 CG ASN A 12 -9.794 -12.311 -16.883 1.00 0.00 C ATOM 151 OD1 ASN A 12 -10.340 -12.402 -18.090 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 -9.342 -13.285 -16.283 1.00 0.00 N flip ATOM 0 H ASN A 12 -10.718 -8.791 -15.355 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.458 -11.599 -15.137 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -10.066 -10.179 -16.993 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -8.728 -10.676 -15.976 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -8.931 -13.168 -15.357 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -9.378 -14.210 -16.712 1.00 0.00 H new ATOM 159 N SER A 13 -9.934 -10.351 -12.763 1.00 0.00 N ATOM 160 CA SER A 13 -9.211 -10.585 -11.518 1.00 0.00 C ATOM 161 C SER A 13 -10.115 -11.280 -10.513 1.00 0.00 C ATOM 162 O SER A 13 -9.668 -12.129 -9.741 1.00 0.00 O ATOM 163 CB SER A 13 -8.717 -9.266 -10.942 1.00 0.00 C ATOM 164 OG SER A 13 -7.518 -9.465 -10.205 1.00 0.00 O ATOM 0 H SER A 13 -10.489 -9.495 -12.775 1.00 0.00 H new ATOM 0 HA SER A 13 -8.353 -11.224 -11.727 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.542 -8.553 -11.748 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.482 -8.835 -10.295 1.00 0.00 H new ATOM 0 HG SER A 13 -7.211 -8.608 -9.842 1.00 0.00 H new ATOM 170 N LEU A 14 -11.393 -10.914 -10.529 1.00 0.00 N ATOM 171 CA LEU A 14 -12.369 -11.504 -9.618 1.00 0.00 C ATOM 172 C LEU A 14 -12.296 -13.025 -9.673 1.00 0.00 C ATOM 173 O LEU A 14 -12.651 -13.710 -8.714 1.00 0.00 O ATOM 174 CB LEU A 14 -13.777 -11.027 -9.976 1.00 0.00 C ATOM 175 CG LEU A 14 -14.804 -11.470 -8.934 1.00 0.00 C ATOM 176 CD1 LEU A 14 -14.332 -11.144 -7.515 1.00 0.00 C ATOM 177 CD2 LEU A 14 -16.171 -10.836 -9.200 1.00 0.00 C ATOM 0 H LEU A 14 -11.777 -10.212 -11.162 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.137 -11.184 -8.602 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.784 -9.940 -10.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -14.057 -11.420 -10.953 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.906 -12.552 -9.018 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -15.084 -11.471 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.392 -11.660 -7.317 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.183 -10.069 -7.419 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -16.880 -11.170 -8.443 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -16.082 -9.750 -9.161 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -16.525 -11.136 -10.186 1.00 0.00 H new ATOM 189 N GLN A 15 -11.823 -13.546 -10.799 1.00 0.00 N ATOM 190 CA GLN A 15 -11.689 -14.987 -10.983 1.00 0.00 C ATOM 191 C GLN A 15 -10.432 -15.489 -10.280 1.00 0.00 C ATOM 192 O GLN A 15 -10.367 -16.641 -9.848 1.00 0.00 O ATOM 193 CB GLN A 15 -11.618 -15.315 -12.472 1.00 0.00 C ATOM 194 CG GLN A 15 -11.663 -16.821 -12.714 1.00 0.00 C ATOM 195 CD GLN A 15 -13.077 -17.255 -13.078 1.00 0.00 C ATOM 196 OE1 GLN A 15 -13.347 -17.623 -14.222 1.00 0.00 O ATOM 197 NE2 GLN A 15 -13.982 -17.211 -12.106 1.00 0.00 N ATOM 0 H GLN A 15 -11.525 -12.991 -11.601 1.00 0.00 H new ATOM 0 HA GLN A 15 -12.558 -15.482 -10.550 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -12.448 -14.837 -12.991 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -10.700 -14.905 -12.893 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.975 -17.088 -13.516 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.331 -17.350 -11.821 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -13.713 -16.899 -11.173 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.945 -17.489 -12.293 1.00 0.00 H new ATOM 206 N ALA A 16 -9.437 -14.614 -10.169 1.00 0.00 N ATOM 207 CA ALA A 16 -8.175 -14.953 -9.520 1.00 0.00 C ATOM 208 C ALA A 16 -8.389 -15.243 -8.036 1.00 0.00 C ATOM 209 O ALA A 16 -7.570 -15.908 -7.402 1.00 0.00 O ATOM 210 CB ALA A 16 -7.187 -13.798 -9.682 1.00 0.00 C ATOM 0 H ALA A 16 -9.481 -13.658 -10.523 1.00 0.00 H new ATOM 0 HA ALA A 16 -7.772 -15.849 -9.993 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.245 -14.054 -9.196 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -7.011 -13.616 -10.742 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -7.599 -12.899 -9.223 1.00 0.00 H new ATOM 216 N SER A 17 -9.489 -14.736 -7.488 1.00 0.00 N ATOM 217 CA SER A 17 -9.805 -14.934 -6.075 1.00 0.00 C ATOM 218 C SER A 17 -9.904 -16.419 -5.741 1.00 0.00 C ATOM 219 O SER A 17 -9.588 -16.835 -4.627 1.00 0.00 O ATOM 220 CB SER A 17 -11.119 -14.239 -5.733 1.00 0.00 C ATOM 221 OG SER A 17 -10.896 -13.200 -4.790 1.00 0.00 O ATOM 0 H SER A 17 -10.178 -14.185 -8.000 1.00 0.00 H new ATOM 0 HA SER A 17 -9.000 -14.501 -5.481 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.567 -13.828 -6.638 1.00 0.00 H new ATOM 0 HB3 SER A 17 -11.826 -14.962 -5.327 1.00 0.00 H new ATOM 0 HG SER A 17 -11.746 -12.761 -4.580 1.00 0.00 H new ATOM 227 N ALA A 18 -10.350 -17.217 -6.706 1.00 0.00 N ATOM 228 CA ALA A 18 -10.497 -18.657 -6.506 1.00 0.00 C ATOM 229 C ALA A 18 -9.238 -19.252 -5.881 1.00 0.00 C ATOM 230 O ALA A 18 -9.312 -20.191 -5.089 1.00 0.00 O ATOM 231 CB ALA A 18 -10.784 -19.338 -7.841 1.00 0.00 C ATOM 0 H ALA A 18 -10.616 -16.892 -7.635 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.331 -18.826 -5.825 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.893 -20.411 -7.686 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.706 -18.937 -8.263 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.959 -19.152 -8.529 1.00 0.00 H new ATOM 237 N THR A 19 -8.084 -18.705 -6.246 1.00 0.00 N ATOM 238 CA THR A 19 -6.806 -19.187 -5.728 1.00 0.00 C ATOM 239 C THR A 19 -6.745 -19.079 -4.206 1.00 0.00 C ATOM 240 O THR A 19 -6.158 -19.933 -3.542 1.00 0.00 O ATOM 241 CB THR A 19 -5.666 -18.386 -6.344 1.00 0.00 C ATOM 242 OG1 THR A 19 -6.045 -17.910 -7.626 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.406 -19.238 -6.453 1.00 0.00 C ATOM 0 H THR A 19 -8.006 -17.926 -6.900 1.00 0.00 H new ATOM 0 HA THR A 19 -6.708 -20.238 -5.998 1.00 0.00 H new ATOM 0 HB THR A 19 -5.451 -17.536 -5.697 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.280 -16.960 -7.566 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.604 -18.647 -6.895 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.105 -19.572 -5.460 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.607 -20.105 -7.082 1.00 0.00 H new ATOM 251 N GLU A 20 -7.340 -18.023 -3.658 1.00 0.00 N ATOM 252 CA GLU A 20 -7.341 -17.798 -2.221 1.00 0.00 C ATOM 253 C GLU A 20 -8.046 -18.931 -1.474 1.00 0.00 C ATOM 254 O GLU A 20 -7.920 -19.044 -0.255 1.00 0.00 O ATOM 255 CB GLU A 20 -8.033 -16.476 -1.925 1.00 0.00 C ATOM 256 CG GLU A 20 -7.042 -15.316 -1.929 1.00 0.00 C ATOM 257 CD GLU A 20 -7.770 -13.998 -1.701 1.00 0.00 C ATOM 258 OE1 GLU A 20 -8.180 -13.736 -0.551 1.00 0.00 O ATOM 259 OE2 GLU A 20 -7.927 -13.229 -2.672 1.00 0.00 O ATOM 0 H GLU A 20 -7.830 -17.307 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.307 -17.768 -1.877 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.810 -16.296 -2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.527 -16.531 -0.955 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.294 -15.465 -1.151 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.511 -15.286 -2.880 1.00 0.00 H new ATOM 266 N TYR A 21 -8.790 -19.762 -2.198 1.00 0.00 N ATOM 267 CA TYR A 21 -9.512 -20.871 -1.580 1.00 0.00 C ATOM 268 C TYR A 21 -8.644 -22.123 -1.528 1.00 0.00 C ATOM 269 O TYR A 21 -8.628 -22.835 -0.525 1.00 0.00 O ATOM 270 CB TYR A 21 -10.791 -21.161 -2.361 1.00 0.00 C ATOM 271 CG TYR A 21 -11.994 -20.452 -1.791 1.00 0.00 C ATOM 272 CD1 TYR A 21 -12.280 -19.153 -2.176 1.00 0.00 C ATOM 273 CD2 TYR A 21 -12.814 -21.099 -0.884 1.00 0.00 C ATOM 274 CE1 TYR A 21 -13.386 -18.503 -1.653 1.00 0.00 C ATOM 275 CE2 TYR A 21 -13.919 -20.448 -0.361 1.00 0.00 C ATOM 276 CZ TYR A 21 -14.199 -19.154 -0.748 1.00 0.00 C ATOM 277 OH TYR A 21 -15.296 -18.508 -0.228 1.00 0.00 O ATOM 0 H TYR A 21 -8.909 -19.690 -3.208 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.768 -20.586 -0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -10.654 -20.859 -3.399 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -10.975 -22.235 -2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -11.641 -18.647 -2.884 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.592 -22.112 -0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -13.611 -17.490 -1.953 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -14.559 -20.952 0.348 1.00 0.00 H new ATOM 0 HH TYR A 21 -15.763 -19.105 0.393 1.00 0.00 H new ATOM 287 N ILE A 22 -7.921 -22.389 -2.611 1.00 0.00 N ATOM 288 CA ILE A 22 -7.055 -23.549 -2.687 1.00 0.00 C ATOM 289 C ILE A 22 -5.839 -23.360 -1.777 1.00 0.00 C ATOM 290 O ILE A 22 -5.217 -24.334 -1.353 1.00 0.00 O ATOM 291 CB ILE A 22 -6.623 -23.742 -4.145 1.00 0.00 C ATOM 292 CG1 ILE A 22 -7.813 -24.151 -5.028 1.00 0.00 C ATOM 293 CG2 ILE A 22 -5.500 -24.762 -4.262 1.00 0.00 C ATOM 294 CD1 ILE A 22 -7.398 -24.261 -6.503 1.00 0.00 C ATOM 0 H ILE A 22 -7.922 -21.810 -3.451 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.588 -24.437 -2.348 1.00 0.00 H new ATOM 0 HB ILE A 22 -6.247 -22.783 -4.500 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.211 -25.107 -4.687 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -8.614 -23.418 -4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.218 -24.874 -5.309 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.638 -24.421 -3.689 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.838 -25.722 -3.872 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -8.260 -24.552 -7.103 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.024 -23.297 -6.849 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.615 -25.012 -6.606 1.00 0.00 H new ATOM 306 N GLY A 23 -5.508 -22.107 -1.481 1.00 0.00 N ATOM 307 CA GLY A 23 -4.368 -21.800 -0.622 1.00 0.00 C ATOM 308 C GLY A 23 -4.799 -21.725 0.838 1.00 0.00 C ATOM 309 O GLY A 23 -4.428 -20.796 1.558 1.00 0.00 O ATOM 0 H GLY A 23 -6.012 -21.288 -1.822 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.600 -22.565 -0.741 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.923 -20.852 -0.924 1.00 0.00 H new ATOM 313 N TYR A 24 -5.585 -22.706 1.270 1.00 0.00 N ATOM 314 CA TYR A 24 -6.072 -22.753 2.645 1.00 0.00 C ATOM 315 C TYR A 24 -5.759 -24.105 3.275 1.00 0.00 C ATOM 316 O TYR A 24 -6.468 -24.558 4.174 1.00 0.00 O ATOM 317 CB TYR A 24 -7.576 -22.506 2.670 1.00 0.00 C ATOM 318 CG TYR A 24 -7.931 -21.087 3.036 1.00 0.00 C ATOM 319 CD1 TYR A 24 -7.544 -20.042 2.217 1.00 0.00 C ATOM 320 CD2 TYR A 24 -8.646 -20.828 4.194 1.00 0.00 C ATOM 321 CE1 TYR A 24 -7.869 -18.740 2.554 1.00 0.00 C ATOM 322 CE2 TYR A 24 -8.970 -19.525 4.529 1.00 0.00 C ATOM 323 CZ TYR A 24 -8.581 -18.487 3.708 1.00 0.00 C ATOM 324 OH TYR A 24 -8.905 -17.193 4.042 1.00 0.00 O ATOM 0 H TYR A 24 -5.899 -23.481 0.686 1.00 0.00 H new ATOM 0 HA TYR A 24 -5.570 -21.975 3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.994 -22.739 1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.039 -23.187 3.384 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -6.987 -20.242 1.313 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -8.950 -21.642 4.835 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -7.566 -17.924 1.915 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.527 -19.321 5.432 1.00 0.00 H new ATOM 0 HH TYR A 24 -9.408 -17.188 4.883 1.00 0.00 H new ATOM 334 N ALA A 25 -4.697 -24.748 2.801 1.00 0.00 N ATOM 335 CA ALA A 25 -4.294 -26.051 3.322 1.00 0.00 C ATOM 336 C ALA A 25 -2.974 -25.932 4.073 1.00 0.00 C ATOM 337 O ALA A 25 -2.910 -26.184 5.277 1.00 0.00 O ATOM 338 CB ALA A 25 -4.151 -27.055 2.174 1.00 0.00 C ATOM 0 H ALA A 25 -4.099 -24.389 2.057 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.062 -26.405 4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.850 -28.024 2.573 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.106 -27.156 1.658 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -3.395 -26.701 1.473 1.00 0.00 H new ATOM 344 N TRP A 26 -1.921 -25.545 3.359 1.00 0.00 N ATOM 345 CA TRP A 26 -0.609 -25.388 3.949 1.00 0.00 C ATOM 346 C TRP A 26 -0.686 -24.486 5.173 1.00 0.00 C ATOM 347 O TRP A 26 0.006 -24.708 6.165 1.00 0.00 O ATOM 348 CB TRP A 26 0.323 -24.791 2.909 1.00 0.00 C ATOM 349 CG TRP A 26 0.396 -25.618 1.662 1.00 0.00 C ATOM 350 CD1 TRP A 26 0.034 -25.232 0.401 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.863 -26.979 1.552 1.00 0.00 C ATOM 352 NE1 TRP A 26 0.253 -26.273 -0.458 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.757 -27.350 0.206 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.360 -27.917 2.461 1.00 0.00 C ATOM 355 CZ2 TRP A 26 1.126 -28.607 -0.243 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.732 -29.179 2.018 1.00 0.00 C ATOM 357 CH2 TRP A 26 1.617 -29.521 0.677 1.00 0.00 C ATOM 0 H TRP A 26 -1.959 -25.334 2.362 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.229 -26.358 4.268 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.016 -23.787 2.656 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.322 -24.692 3.335 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.360 -24.264 0.128 1.00 0.00 H new ATOM 0 HE1 TRP A 26 0.064 -26.247 -1.460 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.454 -27.661 3.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.033 -28.870 -1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.115 -29.902 2.723 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.912 -30.506 0.348 1.00 0.00 H new ATOM 368 N ALA A 27 -1.540 -23.471 5.097 1.00 0.00 N ATOM 369 CA ALA A 27 -1.719 -22.536 6.200 1.00 0.00 C ATOM 370 C ALA A 27 -2.370 -23.244 7.380 1.00 0.00 C ATOM 371 O ALA A 27 -2.039 -22.980 8.535 1.00 0.00 O ATOM 372 CB ALA A 27 -2.581 -21.360 5.757 1.00 0.00 C ATOM 0 H ALA A 27 -2.120 -23.275 4.281 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.743 -22.160 6.506 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.708 -20.668 6.589 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.096 -20.845 4.928 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.557 -21.725 5.436 1.00 0.00 H new ATOM 378 N MET A 28 -3.293 -24.155 7.080 1.00 0.00 N ATOM 379 CA MET A 28 -3.982 -24.910 8.111 1.00 0.00 C ATOM 380 C MET A 28 -2.989 -25.841 8.792 1.00 0.00 C ATOM 381 O MET A 28 -3.067 -26.082 9.997 1.00 0.00 O ATOM 382 CB MET A 28 -5.116 -25.717 7.470 1.00 0.00 C ATOM 383 CG MET A 28 -6.062 -26.352 8.493 1.00 0.00 C ATOM 384 SD MET A 28 -6.492 -25.259 9.862 1.00 0.00 S ATOM 385 CE MET A 28 -8.213 -24.895 9.478 1.00 0.00 C ATOM 0 H MET A 28 -3.578 -24.385 6.128 1.00 0.00 H new ATOM 0 HA MET A 28 -4.405 -24.235 8.855 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.689 -25.065 6.811 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.687 -26.501 6.847 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.976 -26.661 7.986 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.598 -27.254 8.892 1.00 0.00 H new ATOM 0 HE1 MET A 28 -8.622 -24.227 10.237 1.00 0.00 H new ATOM 0 HE2 MET A 28 -8.274 -24.415 8.501 1.00 0.00 H new ATOM 0 HE3 MET A 28 -8.786 -25.822 9.464 1.00 0.00 H new ATOM 395 N VAL A 29 -2.044 -26.348 8.003 1.00 0.00 N ATOM 396 CA VAL A 29 -1.010 -27.240 8.511 1.00 0.00 C ATOM 397 C VAL A 29 -0.041 -26.448 9.375 1.00 0.00 C ATOM 398 O VAL A 29 0.293 -26.856 10.489 1.00 0.00 O ATOM 399 CB VAL A 29 -0.265 -27.893 7.348 1.00 0.00 C ATOM 400 CG1 VAL A 29 0.867 -28.777 7.863 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.228 -28.704 6.486 1.00 0.00 C ATOM 0 H VAL A 29 -1.975 -26.153 7.004 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.471 -28.023 9.113 1.00 0.00 H new ATOM 0 HB VAL A 29 0.169 -27.105 6.733 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.385 -29.233 7.019 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.569 -28.172 8.436 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.456 -29.559 8.502 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.681 -29.162 5.662 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.691 -29.483 7.092 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.001 -28.047 6.087 1.00 0.00 H new ATOM 411 N VAL A 30 0.391 -25.299 8.862 1.00 0.00 N ATOM 412 CA VAL A 30 1.304 -24.428 9.592 1.00 0.00 C ATOM 413 C VAL A 30 0.716 -24.130 10.963 1.00 0.00 C ATOM 414 O VAL A 30 1.416 -24.161 11.976 1.00 0.00 O ATOM 415 CB VAL A 30 1.520 -23.135 8.808 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.344 -22.135 9.615 1.00 0.00 C ATOM 417 CG2 VAL A 30 2.198 -23.428 7.473 1.00 0.00 C ATOM 0 H VAL A 30 0.122 -24.950 7.942 1.00 0.00 H new ATOM 0 HA VAL A 30 2.268 -24.920 9.717 1.00 0.00 H new ATOM 0 HB VAL A 30 0.544 -22.691 8.615 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.482 -21.224 9.033 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.822 -21.898 10.542 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.317 -22.569 9.847 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.344 -22.496 6.927 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.164 -23.900 7.651 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.570 -24.098 6.885 1.00 0.00 H new ATOM 427 N VAL A 31 -0.585 -23.868 10.984 1.00 0.00 N ATOM 428 CA VAL A 31 -1.295 -23.594 12.224 1.00 0.00 C ATOM 429 C VAL A 31 -1.093 -24.776 13.169 1.00 0.00 C ATOM 430 O VAL A 31 -0.598 -24.627 14.286 1.00 0.00 O ATOM 431 CB VAL A 31 -2.786 -23.358 11.897 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.733 -24.083 12.860 1.00 0.00 C ATOM 433 CG2 VAL A 31 -3.088 -21.862 11.889 1.00 0.00 C ATOM 0 H VAL A 31 -1.172 -23.840 10.150 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.914 -22.699 12.716 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.963 -23.778 10.907 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.766 -23.878 12.578 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.550 -25.156 12.811 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.558 -23.731 13.877 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.141 -21.705 11.658 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.865 -21.441 12.869 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.474 -21.371 11.135 1.00 0.00 H new ATOM 443 N ILE A 32 -1.482 -25.949 12.690 1.00 0.00 N ATOM 444 CA ILE A 32 -1.358 -27.182 13.448 1.00 0.00 C ATOM 445 C ILE A 32 0.083 -27.353 13.936 1.00 0.00 C ATOM 446 O ILE A 32 0.317 -27.696 15.095 1.00 0.00 O ATOM 447 CB ILE A 32 -1.778 -28.346 12.547 1.00 0.00 C ATOM 448 CG1 ILE A 32 -3.292 -28.357 12.359 1.00 0.00 C ATOM 449 CG2 ILE A 32 -1.308 -29.694 13.096 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.708 -29.417 11.345 1.00 0.00 C ATOM 0 H ILE A 32 -1.892 -26.071 11.764 1.00 0.00 H new ATOM 0 HA ILE A 32 -2.003 -27.156 14.326 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.297 -28.196 11.581 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.779 -28.551 13.314 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.628 -27.376 12.023 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.628 -30.491 12.425 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.221 -29.697 13.171 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.740 -29.855 14.084 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.792 -29.404 11.229 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.238 -29.206 10.384 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -3.392 -30.400 11.695 1.00 0.00 H new ATOM 462 N VAL A 33 1.042 -27.117 13.043 1.00 0.00 N ATOM 463 CA VAL A 33 2.449 -27.249 13.372 1.00 0.00 C ATOM 464 C VAL A 33 2.848 -26.244 14.449 1.00 0.00 C ATOM 465 O VAL A 33 3.258 -26.624 15.546 1.00 0.00 O ATOM 466 CB VAL A 33 3.288 -27.040 12.111 1.00 0.00 C ATOM 467 CG1 VAL A 33 4.774 -27.027 12.445 1.00 0.00 C ATOM 468 CG2 VAL A 33 2.988 -28.127 11.081 1.00 0.00 C ATOM 0 H VAL A 33 0.862 -26.832 12.080 1.00 0.00 H new ATOM 0 HA VAL A 33 2.629 -28.250 13.763 1.00 0.00 H new ATOM 0 HB VAL A 33 3.023 -26.072 11.685 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.351 -26.877 11.532 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.983 -26.217 13.144 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.053 -27.978 12.898 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.594 -27.962 10.190 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.223 -29.104 11.504 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.932 -28.092 10.813 1.00 0.00 H new ATOM 478 N GLY A 34 2.733 -24.961 14.123 1.00 0.00 N ATOM 479 CA GLY A 34 3.088 -23.893 15.056 1.00 0.00 C ATOM 480 C GLY A 34 2.476 -24.135 16.430 1.00 0.00 C ATOM 481 O GLY A 34 3.164 -24.064 17.447 1.00 0.00 O ATOM 0 H GLY A 34 2.396 -24.633 13.218 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.173 -23.829 15.144 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.743 -22.936 14.665 1.00 0.00 H new ATOM 485 N ALA A 35 1.178 -24.419 16.452 1.00 0.00 N ATOM 486 CA ALA A 35 0.467 -24.669 17.703 1.00 0.00 C ATOM 487 C ALA A 35 1.098 -25.834 18.455 1.00 0.00 C ATOM 488 O ALA A 35 1.065 -25.882 19.686 1.00 0.00 O ATOM 489 CB ALA A 35 -1.001 -24.971 17.415 1.00 0.00 C ATOM 0 H ALA A 35 0.595 -24.482 15.617 1.00 0.00 H new ATOM 0 HA ALA A 35 0.536 -23.777 18.325 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -1.525 -25.156 18.353 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.455 -24.120 16.908 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.073 -25.853 16.779 1.00 0.00 H new ATOM 495 N THR A 36 1.671 -26.774 17.711 1.00 0.00 N ATOM 496 CA THR A 36 2.308 -27.944 18.308 1.00 0.00 C ATOM 497 C THR A 36 3.626 -27.557 18.968 1.00 0.00 C ATOM 498 O THR A 36 4.079 -28.214 19.905 1.00 0.00 O ATOM 499 CB THR A 36 2.553 -29.003 17.237 1.00 0.00 C ATOM 500 OG1 THR A 36 1.330 -29.340 16.599 1.00 0.00 O ATOM 501 CG2 THR A 36 3.187 -30.251 17.842 1.00 0.00 C ATOM 0 H THR A 36 1.708 -26.749 16.692 1.00 0.00 H new ATOM 0 HA THR A 36 1.645 -28.351 19.071 1.00 0.00 H new ATOM 0 HB THR A 36 3.242 -28.592 16.499 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.284 -28.897 15.726 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.352 -30.991 17.059 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.141 -29.989 18.300 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.522 -30.666 18.600 1.00 0.00 H new