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+ 167:sc= -0.046 (180deg=-0.552) USER MOD Single : A 12 ASN :FLIP amide:sc= 0.624 F(o=-0.62,f=0.62) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.05! C(o=-1!,f=-4.9!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 82:sc= 0.997 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 73:sc= 0.827 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 14.286 -18.630 10.627 1.00 0.00 N ATOM 60 CA PRO A 6 12.851 -18.821 10.893 1.00 0.00 C ATOM 61 C PRO A 6 12.048 -17.547 10.647 1.00 0.00 C ATOM 62 O PRO A 6 10.827 -17.590 10.507 1.00 0.00 O ATOM 63 CB PRO A 6 12.808 -19.269 12.354 1.00 0.00 C ATOM 64 CG PRO A 6 14.090 -18.779 12.935 1.00 0.00 C ATOM 65 CD PRO A 6 15.096 -18.883 11.816 1.00 0.00 C ATOM 0 HA PRO A 6 12.394 -19.551 10.226 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.949 -18.844 12.874 1.00 0.00 H new ATOM 0 HB3 PRO A 6 12.725 -20.353 12.434 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.996 -17.751 13.286 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.390 -19.382 13.792 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.897 -18.151 11.923 1.00 0.00 H new ATOM 0 HD3 PRO A 6 15.565 -19.866 11.784 1.00 0.00 H new ATOM 73 N ALA A 7 12.749 -16.421 10.563 1.00 0.00 N ATOM 74 CA ALA A 7 12.115 -15.139 10.294 1.00 0.00 C ATOM 75 C ALA A 7 11.428 -15.181 8.934 1.00 0.00 C ATOM 76 O ALA A 7 10.467 -14.453 8.688 1.00 0.00 O ATOM 77 CB ALA A 7 13.173 -14.041 10.297 1.00 0.00 C ATOM 0 H ALA A 7 13.761 -16.373 10.678 1.00 0.00 H new ATOM 0 HA ALA A 7 11.373 -14.933 11.065 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.700 -13.080 10.096 1.00 0.00 H new ATOM 0 HB2 ALA A 7 13.661 -14.009 11.271 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.915 -14.249 9.526 1.00 0.00 H new ATOM 83 N LYS A 8 11.939 -16.038 8.052 1.00 0.00 N ATOM 84 CA LYS A 8 11.394 -16.184 6.708 1.00 0.00 C ATOM 85 C LYS A 8 9.922 -16.580 6.763 1.00 0.00 C ATOM 86 O LYS A 8 9.151 -16.266 5.858 1.00 0.00 O ATOM 87 CB LYS A 8 12.209 -17.228 5.935 1.00 0.00 C ATOM 88 CG LYS A 8 11.894 -18.663 6.376 1.00 0.00 C ATOM 89 CD LYS A 8 12.424 -19.675 5.359 1.00 0.00 C ATOM 90 CE LYS A 8 12.455 -21.098 5.924 1.00 0.00 C ATOM 91 NZ LYS A 8 11.455 -21.286 7.015 1.00 0.00 N ATOM 0 H LYS A 8 12.735 -16.645 8.248 1.00 0.00 H new ATOM 0 HA LYS A 8 11.462 -15.227 6.191 1.00 0.00 H new ATOM 0 HB2 LYS A 8 12.006 -17.126 4.869 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.272 -17.033 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.340 -18.854 7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.817 -18.785 6.489 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.798 -19.653 4.467 1.00 0.00 H new ATOM 0 HD3 LYS A 8 13.429 -19.386 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.257 -21.811 5.123 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.453 -21.316 6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.350 -22.300 7.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.778 -20.792 7.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.538 -20.897 6.716 1.00 0.00 H new ATOM 105 N ALA A 9 9.538 -17.275 7.832 1.00 0.00 N ATOM 106 CA ALA A 9 8.156 -17.717 8.006 1.00 0.00 C ATOM 107 C ALA A 9 7.187 -16.573 7.734 1.00 0.00 C ATOM 108 O ALA A 9 6.160 -16.759 7.083 1.00 0.00 O ATOM 109 CB ALA A 9 7.950 -18.242 9.425 1.00 0.00 C ATOM 0 H ALA A 9 10.164 -17.544 8.591 1.00 0.00 H new ATOM 0 HA ALA A 9 7.959 -18.518 7.293 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.917 -18.569 9.546 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.620 -19.083 9.603 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.165 -17.449 10.141 1.00 0.00 H new ATOM 115 N ALA A 10 7.522 -15.389 8.235 1.00 0.00 N ATOM 116 CA ALA A 10 6.681 -14.211 8.045 1.00 0.00 C ATOM 117 C ALA A 10 6.582 -13.855 6.567 1.00 0.00 C ATOM 118 O ALA A 10 5.563 -13.339 6.109 1.00 0.00 O ATOM 119 CB ALA A 10 7.254 -13.032 8.826 1.00 0.00 C ATOM 0 H ALA A 10 8.370 -15.219 8.776 1.00 0.00 H new ATOM 0 HA ALA A 10 5.681 -14.436 8.415 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.621 -12.157 8.679 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.289 -13.281 9.887 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.261 -12.815 8.471 1.00 0.00 H new ATOM 125 N PHE A 11 7.649 -14.131 5.823 1.00 0.00 N ATOM 126 CA PHE A 11 7.685 -13.836 4.393 1.00 0.00 C ATOM 127 C PHE A 11 6.809 -14.816 3.619 1.00 0.00 C ATOM 128 O PHE A 11 6.063 -14.418 2.722 1.00 0.00 O ATOM 129 CB PHE A 11 9.125 -13.905 3.882 1.00 0.00 C ATOM 130 CG PHE A 11 9.291 -13.422 2.447 1.00 0.00 C ATOM 131 CD1 PHE A 11 8.239 -12.793 1.789 1.00 0.00 C ATOM 132 CD2 PHE A 11 10.503 -13.603 1.784 1.00 0.00 C ATOM 133 CE1 PHE A 11 8.395 -12.356 0.485 1.00 0.00 C ATOM 134 CE2 PHE A 11 10.652 -13.162 0.479 1.00 0.00 C ATOM 135 CZ PHE A 11 9.599 -12.538 -0.169 1.00 0.00 C ATOM 0 H PHE A 11 8.501 -14.559 6.186 1.00 0.00 H new ATOM 0 HA PHE A 11 7.297 -12.829 4.237 1.00 0.00 H new ATOM 0 HB2 PHE A 11 9.761 -13.306 4.533 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.477 -14.934 3.952 1.00 0.00 H new ATOM 0 HD1 PHE A 11 7.298 -12.645 2.297 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.327 -14.087 2.288 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.574 -11.872 -0.023 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.591 -13.305 -0.034 1.00 0.00 H new ATOM 0 HZ PHE A 11 9.719 -12.194 -1.186 1.00 0.00 H new ATOM 145 N ASN A 12 6.903 -16.096 3.967 1.00 0.00 N ATOM 146 CA ASN A 12 6.119 -17.135 3.302 1.00 0.00 C ATOM 147 C ASN A 12 4.694 -17.190 3.850 1.00 0.00 C ATOM 148 O ASN A 12 3.899 -18.033 3.433 1.00 0.00 O ATOM 149 CB ASN A 12 6.793 -18.490 3.489 1.00 0.00 C ATOM 150 CG ASN A 12 6.386 -19.440 2.372 1.00 0.00 C ATOM 151 OD1 ASN A 12 7.321 -19.742 1.479 1.00 0.00 O flip ATOM 152 ND2 ASN A 12 5.242 -19.895 2.316 1.00 0.00 N flip ATOM 0 H ASN A 12 7.515 -16.440 4.707 1.00 0.00 H new ATOM 0 HA ASN A 12 6.067 -16.893 2.241 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.876 -18.367 3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.515 -18.912 4.455 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.555 -19.636 3.024 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.982 -20.531 1.562 1.00 0.00 H new ATOM 159 N SER A 13 4.368 -16.294 4.778 1.00 0.00 N ATOM 160 CA SER A 13 3.033 -16.258 5.366 1.00 0.00 C ATOM 161 C SER A 13 2.165 -15.258 4.624 1.00 0.00 C ATOM 162 O SER A 13 0.958 -15.455 4.479 1.00 0.00 O ATOM 163 CB SER A 13 3.118 -15.874 6.836 1.00 0.00 C ATOM 164 OG SER A 13 2.054 -16.469 7.566 1.00 0.00 O ATOM 0 H SER A 13 5.008 -15.586 5.138 1.00 0.00 H new ATOM 0 HA SER A 13 2.587 -17.249 5.283 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.075 -16.196 7.248 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.076 -14.790 6.938 1.00 0.00 H new ATOM 0 HG SER A 13 2.123 -16.215 8.510 1.00 0.00 H new ATOM 170 N LEU A 14 2.786 -14.182 4.154 1.00 0.00 N ATOM 171 CA LEU A 14 2.067 -13.141 3.423 1.00 0.00 C ATOM 172 C LEU A 14 1.211 -13.760 2.323 1.00 0.00 C ATOM 173 O LEU A 14 0.199 -13.190 1.915 1.00 0.00 O ATOM 174 CB LEU A 14 3.054 -12.135 2.826 1.00 0.00 C ATOM 175 CG LEU A 14 2.346 -11.100 1.948 1.00 0.00 C ATOM 176 CD1 LEU A 14 1.132 -10.499 2.661 1.00 0.00 C ATOM 177 CD2 LEU A 14 3.307 -9.991 1.515 1.00 0.00 C ATOM 0 H LEU A 14 3.785 -14.006 4.265 1.00 0.00 H new ATOM 0 HA LEU A 14 1.412 -12.616 4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.587 -11.627 3.630 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.800 -12.665 2.234 1.00 0.00 H new ATOM 0 HG LEU A 14 1.995 -11.620 1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.653 -9.768 2.010 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.423 -11.291 2.902 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.455 -10.010 3.580 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.775 -9.271 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.702 -9.487 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.130 -10.424 0.946 1.00 0.00 H new ATOM 189 N GLN A 15 1.619 -14.933 1.852 1.00 0.00 N ATOM 190 CA GLN A 15 0.888 -15.641 0.807 1.00 0.00 C ATOM 191 C GLN A 15 -0.321 -16.348 1.409 1.00 0.00 C ATOM 192 O GLN A 15 -1.355 -16.495 0.758 1.00 0.00 O ATOM 193 CB GLN A 15 1.801 -16.666 0.127 1.00 0.00 C ATOM 194 CG GLN A 15 2.880 -16.000 -0.731 1.00 0.00 C ATOM 195 CD GLN A 15 3.768 -15.102 0.129 1.00 0.00 C ATOM 196 OE1 GLN A 15 4.033 -15.412 1.291 1.00 0.00 O ATOM 197 NE2 GLN A 15 4.231 -13.993 -0.438 1.00 0.00 N ATOM 0 H GLN A 15 2.456 -15.416 2.179 1.00 0.00 H new ATOM 0 HA GLN A 15 0.549 -14.920 0.063 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.275 -17.288 0.886 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.200 -17.328 -0.497 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.487 -16.763 -1.219 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.413 -15.411 -1.521 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.987 -13.774 -1.404 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.830 -13.361 0.093 1.00 0.00 H new ATOM 206 N ALA A 16 -0.180 -16.784 2.657 1.00 0.00 N ATOM 207 CA ALA A 16 -1.254 -17.478 3.360 1.00 0.00 C ATOM 208 C ALA A 16 -2.359 -16.501 3.750 1.00 0.00 C ATOM 209 O ALA A 16 -3.509 -16.898 3.940 1.00 0.00 O ATOM 210 CB ALA A 16 -0.699 -18.158 4.608 1.00 0.00 C ATOM 0 H ALA A 16 0.672 -16.668 3.205 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.676 -18.231 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.505 -18.675 5.130 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.067 -18.878 4.320 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.262 -17.408 5.267 1.00 0.00 H new ATOM 216 N SER A 17 -2.005 -15.224 3.873 1.00 0.00 N ATOM 217 CA SER A 17 -2.966 -14.188 4.247 1.00 0.00 C ATOM 218 C SER A 17 -4.244 -14.312 3.423 1.00 0.00 C ATOM 219 O SER A 17 -5.345 -14.124 3.939 1.00 0.00 O ATOM 220 CB SER A 17 -2.351 -12.807 4.042 1.00 0.00 C ATOM 221 OG SER A 17 -1.699 -12.374 5.227 1.00 0.00 O ATOM 0 H SER A 17 -1.057 -14.881 3.719 1.00 0.00 H new ATOM 0 HA SER A 17 -3.218 -14.318 5.299 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.638 -12.838 3.218 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.127 -12.094 3.765 1.00 0.00 H new ATOM 0 HG SER A 17 -1.308 -11.488 5.080 1.00 0.00 H new ATOM 227 N ALA A 18 -4.090 -14.624 2.141 1.00 0.00 N ATOM 228 CA ALA A 18 -5.233 -14.768 1.245 1.00 0.00 C ATOM 229 C ALA A 18 -5.691 -16.220 1.191 1.00 0.00 C ATOM 230 O ALA A 18 -6.869 -16.518 1.395 1.00 0.00 O ATOM 231 CB ALA A 18 -4.863 -14.288 -0.155 1.00 0.00 C ATOM 0 H ALA A 18 -3.185 -14.782 1.698 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.052 -14.159 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.722 -14.399 -0.817 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.570 -13.239 -0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.032 -14.882 -0.536 1.00 0.00 H new ATOM 237 N THR A 19 -4.756 -17.122 0.913 1.00 0.00 N ATOM 238 CA THR A 19 -5.062 -18.549 0.827 1.00 0.00 C ATOM 239 C THR A 19 -5.736 -19.044 2.106 1.00 0.00 C ATOM 240 O THR A 19 -6.393 -20.085 2.104 1.00 0.00 O ATOM 241 CB THR A 19 -3.782 -19.340 0.576 1.00 0.00 C ATOM 242 OG1 THR A 19 -2.782 -18.486 0.042 1.00 0.00 O ATOM 243 CG2 THR A 19 -4.040 -20.504 -0.379 1.00 0.00 C ATOM 0 H THR A 19 -3.777 -16.891 0.743 1.00 0.00 H new ATOM 0 HA THR A 19 -5.752 -18.701 -0.003 1.00 0.00 H new ATOM 0 HB THR A 19 -3.437 -19.747 1.527 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.349 -17.994 0.771 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.113 -21.053 -0.543 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.785 -21.171 0.054 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.407 -20.119 -1.331 1.00 0.00 H new ATOM 251 N GLU A 20 -5.571 -18.299 3.196 1.00 0.00 N ATOM 252 CA GLU A 20 -6.158 -18.664 4.477 1.00 0.00 C ATOM 253 C GLU A 20 -7.669 -18.850 4.357 1.00 0.00 C ATOM 254 O GLU A 20 -8.289 -19.481 5.211 1.00 0.00 O ATOM 255 CB GLU A 20 -5.850 -17.577 5.501 1.00 0.00 C ATOM 256 CG GLU A 20 -4.677 -17.964 6.398 1.00 0.00 C ATOM 257 CD GLU A 20 -4.429 -16.879 7.438 1.00 0.00 C ATOM 258 OE1 GLU A 20 -4.939 -15.753 7.256 1.00 0.00 O ATOM 259 OE2 GLU A 20 -3.725 -17.156 8.432 1.00 0.00 O ATOM 0 H GLU A 20 -5.031 -17.434 3.214 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.726 -19.611 4.800 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.621 -16.645 4.985 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.732 -17.394 6.114 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.886 -18.912 6.894 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.781 -18.111 5.794 1.00 0.00 H new ATOM 266 N TYR A 21 -8.263 -18.292 3.308 1.00 0.00 N ATOM 267 CA TYR A 21 -9.701 -18.399 3.102 1.00 0.00 C ATOM 268 C TYR A 21 -10.022 -19.467 2.062 1.00 0.00 C ATOM 269 O TYR A 21 -10.941 -20.265 2.242 1.00 0.00 O ATOM 270 CB TYR A 21 -10.253 -17.054 2.648 1.00 0.00 C ATOM 271 CG TYR A 21 -10.244 -16.015 3.742 1.00 0.00 C ATOM 272 CD1 TYR A 21 -9.138 -15.201 3.915 1.00 0.00 C ATOM 273 CD2 TYR A 21 -11.341 -15.875 4.575 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.130 -14.247 4.919 1.00 0.00 C ATOM 275 CE2 TYR A 21 -11.332 -14.921 5.579 1.00 0.00 C ATOM 276 CZ TYR A 21 -10.227 -14.112 5.746 1.00 0.00 C ATOM 277 OH TYR A 21 -10.219 -13.165 6.745 1.00 0.00 O ATOM 0 H TYR A 21 -7.771 -17.762 2.589 1.00 0.00 H new ATOM 0 HA TYR A 21 -10.167 -18.687 4.045 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.665 -16.692 1.805 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -11.274 -17.188 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.281 -15.310 3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -12.204 -16.510 4.442 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.268 -13.611 5.054 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -12.187 -14.811 6.229 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.067 -13.200 7.235 1.00 0.00 H new ATOM 287 N ILE A 22 -9.267 -19.471 0.969 1.00 0.00 N ATOM 288 CA ILE A 22 -9.469 -20.424 -0.104 1.00 0.00 C ATOM 289 C ILE A 22 -8.949 -21.801 0.303 1.00 0.00 C ATOM 290 O ILE A 22 -9.638 -22.808 0.132 1.00 0.00 O ATOM 291 CB ILE A 22 -8.736 -19.912 -1.351 1.00 0.00 C ATOM 292 CG1 ILE A 22 -9.389 -18.627 -1.883 1.00 0.00 C ATOM 293 CG2 ILE A 22 -8.682 -20.973 -2.441 1.00 0.00 C ATOM 294 CD1 ILE A 22 -8.612 -18.064 -3.083 1.00 0.00 C ATOM 0 H ILE A 22 -8.503 -18.815 0.807 1.00 0.00 H new ATOM 0 HA ILE A 22 -10.533 -20.524 -0.320 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.712 -19.682 -1.056 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -10.418 -18.834 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.428 -17.881 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -8.156 -20.576 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.155 -21.851 -2.068 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -9.696 -21.252 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -9.098 -17.155 -3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.590 -17.835 -2.780 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.595 -18.802 -3.885 1.00 0.00 H new ATOM 306 N GLY A 23 -7.734 -21.839 0.837 1.00 0.00 N ATOM 307 CA GLY A 23 -7.126 -23.096 1.259 1.00 0.00 C ATOM 308 C GLY A 23 -6.460 -22.950 2.620 1.00 0.00 C ATOM 309 O GLY A 23 -5.234 -22.899 2.720 1.00 0.00 O ATOM 0 H GLY A 23 -7.151 -21.016 0.988 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.887 -23.875 1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.389 -23.413 0.521 1.00 0.00 H new ATOM 313 N TYR A 24 -7.275 -22.887 3.668 1.00 0.00 N ATOM 314 CA TYR A 24 -6.758 -22.753 5.030 1.00 0.00 C ATOM 315 C TYR A 24 -5.972 -23.996 5.443 1.00 0.00 C ATOM 316 O TYR A 24 -5.282 -23.987 6.462 1.00 0.00 O ATOM 317 CB TYR A 24 -7.886 -22.493 6.031 1.00 0.00 C ATOM 318 CG TYR A 24 -9.188 -23.148 5.658 1.00 0.00 C ATOM 319 CD1 TYR A 24 -9.197 -24.456 5.228 1.00 0.00 C ATOM 320 CD2 TYR A 24 -10.372 -22.440 5.748 1.00 0.00 C ATOM 321 CE1 TYR A 24 -10.390 -25.067 4.885 1.00 0.00 C ATOM 322 CE2 TYR A 24 -11.567 -23.047 5.406 1.00 0.00 C ATOM 323 CZ TYR A 24 -11.572 -24.360 4.976 1.00 0.00 C ATOM 324 OH TYR A 24 -12.759 -24.965 4.637 1.00 0.00 O ATOM 0 H TYR A 24 -8.292 -22.926 3.604 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.086 -21.895 5.038 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.578 -22.851 7.013 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -8.042 -21.418 6.118 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.270 -25.006 5.158 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -10.364 -21.414 6.085 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.396 -26.093 4.547 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -12.493 -22.496 5.475 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.496 -24.330 4.758 1.00 0.00 H new ATOM 334 N ALA A 25 -6.067 -25.066 4.651 1.00 0.00 N ATOM 335 CA ALA A 25 -5.352 -26.303 4.953 1.00 0.00 C ATOM 336 C ALA A 25 -3.877 -26.005 5.185 1.00 0.00 C ATOM 337 O ALA A 25 -3.272 -26.513 6.127 1.00 0.00 O ATOM 338 CB ALA A 25 -5.507 -27.298 3.800 1.00 0.00 C ATOM 0 H ALA A 25 -6.629 -25.099 3.801 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.775 -26.742 5.856 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.970 -28.216 4.037 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.563 -27.523 3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -5.099 -26.864 2.887 1.00 0.00 H new ATOM 344 N TRP A 26 -3.307 -25.167 4.324 1.00 0.00 N ATOM 345 CA TRP A 26 -1.908 -24.789 4.440 1.00 0.00 C ATOM 346 C TRP A 26 -1.673 -24.110 5.780 1.00 0.00 C ATOM 347 O TRP A 26 -0.715 -24.422 6.487 1.00 0.00 O ATOM 348 CB TRP A 26 -1.527 -23.850 3.302 1.00 0.00 C ATOM 349 CG TRP A 26 -0.748 -24.538 2.224 1.00 0.00 C ATOM 350 CD1 TRP A 26 -1.103 -24.665 0.910 1.00 0.00 C ATOM 351 CD2 TRP A 26 0.524 -25.203 2.368 1.00 0.00 C ATOM 352 NE1 TRP A 26 -0.125 -25.360 0.255 1.00 0.00 N ATOM 353 CE2 TRP A 26 0.878 -25.703 1.109 1.00 0.00 C ATOM 354 CE3 TRP A 26 1.394 -25.422 3.437 1.00 0.00 C ATOM 355 CZ2 TRP A 26 2.055 -26.401 0.898 1.00 0.00 C ATOM 356 CZ3 TRP A 26 2.575 -26.121 3.235 1.00 0.00 C ATOM 357 CH2 TRP A 26 2.903 -26.607 1.975 1.00 0.00 C ATOM 0 H TRP A 26 -3.796 -24.738 3.538 1.00 0.00 H new ATOM 0 HA TRP A 26 -1.287 -25.683 4.379 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -2.432 -23.419 2.873 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.938 -23.023 3.700 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.007 -24.280 0.463 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.144 -25.590 -0.738 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.148 -25.048 4.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 2.307 -26.776 -0.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 3.246 -26.289 4.065 1.00 0.00 H new ATOM 0 HH2 TRP A 26 3.826 -27.150 1.834 1.00 0.00 H new ATOM 368 N ALA A 27 -2.567 -23.190 6.133 1.00 0.00 N ATOM 369 CA ALA A 27 -2.468 -22.477 7.402 1.00 0.00 C ATOM 370 C ALA A 27 -2.539 -23.477 8.545 1.00 0.00 C ATOM 371 O ALA A 27 -1.747 -23.421 9.483 1.00 0.00 O ATOM 372 CB ALA A 27 -3.598 -21.459 7.525 1.00 0.00 C ATOM 0 H ALA A 27 -3.366 -22.922 5.559 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.518 -21.944 7.444 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.513 -20.934 8.476 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.532 -20.741 6.707 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.558 -21.974 7.480 1.00 0.00 H new ATOM 378 N MET A 28 -3.489 -24.405 8.449 1.00 0.00 N ATOM 379 CA MET A 28 -3.659 -25.434 9.463 1.00 0.00 C ATOM 380 C MET A 28 -2.340 -26.165 9.662 1.00 0.00 C ATOM 381 O MET A 28 -1.936 -26.450 10.789 1.00 0.00 O ATOM 382 CB MET A 28 -4.746 -26.421 9.014 1.00 0.00 C ATOM 383 CG MET A 28 -5.674 -26.866 10.151 1.00 0.00 C ATOM 384 SD MET A 28 -4.827 -27.090 11.730 1.00 0.00 S ATOM 385 CE MET A 28 -6.222 -27.062 12.868 1.00 0.00 C ATOM 0 H MET A 28 -4.152 -24.462 7.676 1.00 0.00 H new ATOM 0 HA MET A 28 -3.962 -24.977 10.405 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.343 -25.959 8.228 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.271 -27.300 8.578 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.465 -26.126 10.274 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.155 -27.803 9.870 1.00 0.00 H new ATOM 0 HE1 MET A 28 -5.861 -27.189 13.889 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.742 -26.108 12.783 1.00 0.00 H new ATOM 0 HE3 MET A 28 -6.908 -27.872 12.622 1.00 0.00 H new ATOM 395 N VAL A 29 -1.666 -26.450 8.553 1.00 0.00 N ATOM 396 CA VAL A 29 -0.380 -27.131 8.589 1.00 0.00 C ATOM 397 C VAL A 29 0.632 -26.258 9.314 1.00 0.00 C ATOM 398 O VAL A 29 1.386 -26.734 10.163 1.00 0.00 O ATOM 399 CB VAL A 29 0.087 -27.421 7.163 1.00 0.00 C ATOM 400 CG1 VAL A 29 1.493 -28.017 7.156 1.00 0.00 C ATOM 401 CG2 VAL A 29 -0.893 -28.356 6.462 1.00 0.00 C ATOM 0 H VAL A 29 -1.992 -26.218 7.615 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.477 -28.076 9.123 1.00 0.00 H new ATOM 0 HB VAL A 29 0.119 -26.477 6.619 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.800 -28.213 6.129 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.189 -27.314 7.614 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.496 -28.950 7.720 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.546 -28.553 5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.957 -29.295 7.012 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.877 -27.890 6.425 1.00 0.00 H new ATOM 411 N VAL A 30 0.629 -24.971 8.984 1.00 0.00 N ATOM 412 CA VAL A 30 1.531 -24.016 9.613 1.00 0.00 C ATOM 413 C VAL A 30 1.178 -23.883 11.087 1.00 0.00 C ATOM 414 O VAL A 30 2.056 -23.813 11.947 1.00 0.00 O ATOM 415 CB VAL A 30 1.418 -22.663 8.915 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.260 -21.610 9.629 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.837 -22.778 7.452 1.00 0.00 C ATOM 0 H VAL A 30 0.010 -24.565 8.282 1.00 0.00 H new ATOM 0 HA VAL A 30 2.558 -24.369 9.525 1.00 0.00 H new ATOM 0 HB VAL A 30 0.375 -22.349 8.954 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.163 -20.655 9.113 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.914 -21.503 10.657 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.306 -21.918 9.628 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.750 -21.804 6.971 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.871 -23.120 7.395 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.190 -23.493 6.943 1.00 0.00 H new ATOM 427 N VAL A 31 -0.120 -23.867 11.368 1.00 0.00 N ATOM 428 CA VAL A 31 -0.612 -23.763 12.734 1.00 0.00 C ATOM 429 C VAL A 31 -0.073 -24.936 13.552 1.00 0.00 C ATOM 430 O VAL A 31 0.564 -24.748 14.588 1.00 0.00 O ATOM 431 CB VAL A 31 -2.156 -23.721 12.711 1.00 0.00 C ATOM 432 CG1 VAL A 31 -2.795 -24.712 13.687 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.643 -22.305 13.011 1.00 0.00 C ATOM 0 H VAL A 31 -0.854 -23.925 10.662 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.263 -22.845 13.207 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.466 -24.019 11.710 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.881 -24.635 13.625 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.487 -25.726 13.430 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.473 -24.482 14.702 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.733 -22.284 12.993 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.290 -22.000 13.996 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.254 -21.619 12.258 1.00 0.00 H new ATOM 443 N ILE A 32 -0.337 -26.145 13.070 1.00 0.00 N ATOM 444 CA ILE A 32 0.113 -27.355 13.741 1.00 0.00 C ATOM 445 C ILE A 32 1.625 -27.298 13.948 1.00 0.00 C ATOM 446 O ILE A 32 2.130 -27.697 14.996 1.00 0.00 O ATOM 447 CB ILE A 32 -0.294 -28.573 12.901 1.00 0.00 C ATOM 448 CG1 ILE A 32 -1.790 -28.841 13.050 1.00 0.00 C ATOM 449 CG2 ILE A 32 0.503 -29.824 13.281 1.00 0.00 C ATOM 450 CD1 ILE A 32 -2.213 -30.076 12.259 1.00 0.00 C ATOM 0 H ILE A 32 -0.863 -26.312 12.212 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.354 -27.440 14.722 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.068 -28.341 11.860 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.034 -28.980 14.103 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.353 -27.974 12.704 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.182 -30.662 12.662 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.566 -29.641 13.122 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.329 -30.061 14.331 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.283 -30.240 12.385 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.991 -29.925 11.203 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.667 -30.946 12.623 1.00 0.00 H new ATOM 462 N VAL A 33 2.342 -26.799 12.948 1.00 0.00 N ATOM 463 CA VAL A 33 3.784 -26.691 13.027 1.00 0.00 C ATOM 464 C VAL A 33 4.185 -25.740 14.152 1.00 0.00 C ATOM 465 O VAL A 33 5.058 -26.054 14.962 1.00 0.00 O ATOM 466 CB VAL A 33 4.328 -26.193 11.690 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.830 -25.956 11.774 1.00 0.00 C ATOM 468 CG2 VAL A 33 4.005 -27.187 10.578 1.00 0.00 C ATOM 0 H VAL A 33 1.941 -26.463 12.072 1.00 0.00 H new ATOM 0 HA VAL A 33 4.207 -27.672 13.244 1.00 0.00 H new ATOM 0 HB VAL A 33 3.845 -25.244 11.457 1.00 0.00 H new ATOM 0 HG11 VAL A 33 6.197 -25.602 10.811 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.038 -25.208 12.539 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.332 -26.889 12.032 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.400 -26.816 9.632 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.459 -28.151 10.808 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.924 -27.305 10.498 1.00 0.00 H new ATOM 478 N GLY A 34 3.542 -24.577 14.193 1.00 0.00 N ATOM 479 CA GLY A 34 3.833 -23.573 15.215 1.00 0.00 C ATOM 480 C GLY A 34 3.280 -23.991 16.571 1.00 0.00 C ATOM 481 O GLY A 34 3.861 -23.679 17.612 1.00 0.00 O ATOM 0 H GLY A 34 2.815 -24.305 13.531 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.911 -23.427 15.288 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.401 -22.616 14.922 1.00 0.00 H new ATOM 485 N ALA A 35 2.151 -24.693 16.559 1.00 0.00 N ATOM 486 CA ALA A 35 1.516 -25.146 17.793 1.00 0.00 C ATOM 487 C ALA A 35 2.225 -26.380 18.337 1.00 0.00 C ATOM 488 O ALA A 35 2.592 -26.431 19.511 1.00 0.00 O ATOM 489 CB ALA A 35 0.046 -25.464 17.536 1.00 0.00 C ATOM 0 H ALA A 35 1.656 -24.961 15.708 1.00 0.00 H new ATOM 0 HA ALA A 35 1.587 -24.349 18.533 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.421 -25.801 18.462 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.463 -24.569 17.178 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.030 -26.249 16.784 1.00 0.00 H new ATOM 495 N THR A 36 2.412 -27.373 17.476 1.00 0.00 N ATOM 496 CA THR A 36 3.075 -28.616 17.861 1.00 0.00 C ATOM 497 C THR A 36 4.388 -28.323 18.583 1.00 0.00 C ATOM 498 O THR A 36 4.643 -28.855 19.664 1.00 0.00 O ATOM 499 CB THR A 36 3.327 -29.469 16.616 1.00 0.00 C ATOM 500 OG1 THR A 36 2.090 -29.875 16.052 1.00 0.00 O ATOM 501 CG2 THR A 36 4.172 -30.697 16.945 1.00 0.00 C ATOM 0 H THR A 36 2.113 -27.342 16.501 1.00 0.00 H new ATOM 0 HA THR A 36 2.429 -29.166 18.545 1.00 0.00 H new ATOM 0 HB THR A 36 3.877 -28.862 15.897 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.663 -29.109 15.615 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.333 -31.281 16.039 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.134 -30.380 17.347 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.654 -31.308 17.684 1.00 0.00 H new