USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 236 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 13 GLN : amide:sc= -0.172 X(o=-0.17,f=-0.59) USER MOD Single : A 14 SER OG : rot 39:sc= 0.439 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0.248 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0703 USER MOD Single : A 26 ASN : amide:sc= 0.293 K(o=0.29,f=-16!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -38:sc= 1.18 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -179:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.395 -0.254 -4.680 1.00 0.00 N ATOM 67 CA LEU A 8 3.345 0.738 -4.188 1.00 0.00 C ATOM 68 C LEU A 8 4.513 0.067 -3.473 1.00 0.00 C ATOM 69 O LEU A 8 4.387 -1.022 -2.913 1.00 0.00 O ATOM 70 CB LEU A 8 2.647 1.716 -3.242 1.00 0.00 C ATOM 71 CG LEU A 8 1.218 2.111 -3.619 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.658 3.109 -2.618 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.178 2.685 -5.027 1.00 0.00 C ATOM 0 HA LEU A 8 3.735 1.287 -5.045 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.630 1.276 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.249 2.623 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 8 0.596 1.216 -3.595 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.359 3.378 -2.903 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.650 2.662 -1.624 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.281 4.003 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.154 2.961 -5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.814 3.568 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.537 1.938 -5.735 1.00 0.00 H new ATOM 85 N PRO A 9 5.678 0.731 -3.489 1.00 0.00 N ATOM 86 CA PRO A 9 6.890 0.219 -2.843 1.00 0.00 C ATOM 87 C PRO A 9 6.789 0.236 -1.322 1.00 0.00 C ATOM 88 O PRO A 9 6.019 0.997 -0.736 1.00 0.00 O ATOM 89 CB PRO A 9 7.980 1.185 -3.318 1.00 0.00 C ATOM 90 CG PRO A 9 7.255 2.448 -3.631 1.00 0.00 C ATOM 91 CD PRO A 9 5.901 2.035 -4.137 1.00 0.00 C ATOM 0 HA PRO A 9 7.081 -0.822 -3.102 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.734 1.342 -2.547 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.498 0.798 -4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.165 3.076 -2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.791 3.030 -4.381 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.132 2.757 -3.862 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.886 1.952 -5.224 1.00 0.00 H new ATOM 99 N PRO A 10 7.584 -0.622 -0.666 1.00 0.00 N ATOM 100 CA PRO A 10 7.602 -0.723 0.797 1.00 0.00 C ATOM 101 C PRO A 10 8.220 0.506 1.455 1.00 0.00 C ATOM 102 O PRO A 10 9.431 0.568 1.664 1.00 0.00 O ATOM 103 CB PRO A 10 8.467 -1.960 1.056 1.00 0.00 C ATOM 104 CG PRO A 10 9.343 -2.068 -0.145 1.00 0.00 C ATOM 105 CD PRO A 10 8.527 -1.558 -1.300 1.00 0.00 C ATOM 0 HA PRO A 10 6.597 -0.793 1.213 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.056 -1.848 1.967 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.854 -2.853 1.181 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.252 -1.479 -0.019 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.652 -3.100 -0.311 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.150 -1.059 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.006 -2.367 -1.812 1.00 0.00 H new ATOM 113 N GLY A 11 7.379 1.482 1.782 1.00 0.00 N ATOM 114 CA GLY A 11 7.861 2.696 2.414 1.00 0.00 C ATOM 115 C GLY A 11 6.879 3.844 2.289 1.00 0.00 C ATOM 116 O GLY A 11 6.836 4.729 3.144 1.00 0.00 O ATOM 0 H GLY A 11 6.372 1.454 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.054 2.501 3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.811 2.984 1.964 1.00 0.00 H new ATOM 120 N TRP A 12 6.091 3.832 1.220 1.00 0.00 N ATOM 121 CA TRP A 12 5.106 4.882 0.985 1.00 0.00 C ATOM 122 C TRP A 12 3.798 4.572 1.704 1.00 0.00 C ATOM 123 O TRP A 12 3.343 3.429 1.716 1.00 0.00 O ATOM 124 CB TRP A 12 4.853 5.045 -0.514 1.00 0.00 C ATOM 125 CG TRP A 12 5.922 5.826 -1.216 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.174 5.390 -1.544 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.833 7.180 -1.675 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.869 6.391 -2.179 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.069 7.499 -2.272 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.830 8.152 -1.642 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.325 8.749 -2.829 1.00 0.00 C ATOM 132 CZ3 TRP A 12 5.087 9.393 -2.194 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.325 9.682 -2.782 1.00 0.00 C ATOM 0 H TRP A 12 6.115 3.107 0.502 1.00 0.00 H new ATOM 0 HA TRP A 12 5.504 5.816 1.383 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.774 4.059 -0.971 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.894 5.542 -0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.561 4.404 -1.335 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.826 6.320 -2.525 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.871 7.938 -1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.279 8.974 -3.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.320 10.153 -2.172 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.494 10.661 -3.207 1.00 0.00 H new ATOM 144 N GLN A 13 3.198 5.598 2.301 1.00 0.00 N ATOM 145 CA GLN A 13 1.942 5.433 3.022 1.00 0.00 C ATOM 146 C GLN A 13 0.768 5.947 2.195 1.00 0.00 C ATOM 147 O GLN A 13 0.920 6.863 1.387 1.00 0.00 O ATOM 148 CB GLN A 13 1.999 6.168 4.362 1.00 0.00 C ATOM 149 CG GLN A 13 3.020 5.592 5.329 1.00 0.00 C ATOM 150 CD GLN A 13 2.830 4.106 5.563 1.00 0.00 C ATOM 151 OE1 GLN A 13 1.703 3.611 5.599 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.934 3.386 5.724 1.00 0.00 N ATOM 0 H GLN A 13 3.562 6.551 2.299 1.00 0.00 H new ATOM 0 HA GLN A 13 1.794 4.369 3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.233 7.217 4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.013 6.137 4.826 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.023 5.769 4.940 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.950 6.118 6.281 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.848 3.838 5.687 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.868 2.381 5.885 1.00 0.00 H new ATOM 161 N SER A 14 -0.402 5.352 2.403 1.00 0.00 N ATOM 162 CA SER A 14 -1.601 5.748 1.674 1.00 0.00 C ATOM 163 C SER A 14 -2.661 6.292 2.627 1.00 0.00 C ATOM 164 O SER A 14 -3.181 5.567 3.475 1.00 0.00 O ATOM 165 CB SER A 14 -2.164 4.559 0.893 1.00 0.00 C ATOM 166 OG SER A 14 -2.470 3.479 1.758 1.00 0.00 O ATOM 0 H SER A 14 -0.545 4.594 3.070 1.00 0.00 H new ATOM 0 HA SER A 14 -1.327 6.537 0.974 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.062 4.865 0.356 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.440 4.236 0.145 1.00 0.00 H new ATOM 0 HG SER A 14 -2.849 3.826 2.593 1.00 0.00 H new ATOM 172 N TYR A 15 -2.976 7.575 2.480 1.00 0.00 N ATOM 173 CA TYR A 15 -3.972 8.219 3.328 1.00 0.00 C ATOM 174 C TYR A 15 -5.182 8.658 2.510 1.00 0.00 C ATOM 175 O TYR A 15 -5.222 8.476 1.292 1.00 0.00 O ATOM 176 CB TYR A 15 -3.360 9.425 4.043 1.00 0.00 C ATOM 177 CG TYR A 15 -2.207 9.069 4.953 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.402 8.272 6.074 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.922 9.529 4.692 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.351 7.945 6.909 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.135 9.206 5.521 1.00 0.00 C ATOM 182 CZ TYR A 15 -0.085 8.414 6.628 1.00 0.00 C ATOM 183 OH TYR A 15 0.965 8.089 7.457 1.00 0.00 O ATOM 0 H TYR A 15 -2.556 8.189 1.782 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.303 7.494 4.071 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -3.016 10.142 3.298 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -4.134 9.921 4.629 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.392 7.902 6.297 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.746 10.150 3.826 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.520 7.325 7.777 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.128 9.572 5.303 1.00 0.00 H new ATOM 0 HH TYR A 15 1.788 8.498 7.118 1.00 0.00 H new ATOM 193 N LEU A 16 -6.167 9.238 3.187 1.00 0.00 N ATOM 194 CA LEU A 16 -7.380 9.705 2.525 1.00 0.00 C ATOM 195 C LEU A 16 -7.604 11.191 2.784 1.00 0.00 C ATOM 196 O LEU A 16 -7.456 11.664 3.910 1.00 0.00 O ATOM 197 CB LEU A 16 -8.590 8.903 3.008 1.00 0.00 C ATOM 198 CG LEU A 16 -8.747 7.502 2.415 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.840 6.735 3.142 1.00 0.00 C ATOM 200 CD2 LEU A 16 -9.052 7.585 0.926 1.00 0.00 C ATOM 0 H LEU A 16 -6.149 9.396 4.195 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.259 9.556 1.452 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.531 8.812 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.492 9.473 2.785 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.807 6.966 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.938 5.740 2.707 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.581 6.645 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.786 7.268 3.044 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -9.161 6.579 0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.978 8.139 0.775 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.236 8.096 0.415 1.00 0.00 H new ATOM 212 N SER A 17 -7.964 11.922 1.733 1.00 0.00 N ATOM 213 CA SER A 17 -8.207 13.355 1.846 1.00 0.00 C ATOM 214 C SER A 17 -9.428 13.632 2.718 1.00 0.00 C ATOM 215 O SER A 17 -10.289 12.773 2.916 1.00 0.00 O ATOM 216 CB SER A 17 -8.405 13.971 0.460 1.00 0.00 C ATOM 217 OG SER A 17 -9.774 13.970 0.093 1.00 0.00 O ATOM 0 H SER A 17 -8.094 11.545 0.794 1.00 0.00 H new ATOM 0 HA SER A 17 -7.336 13.810 2.317 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.024 14.992 0.455 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.827 13.412 -0.276 1.00 0.00 H new ATOM 0 HG SER A 17 -9.875 14.370 -0.796 1.00 0.00 H new ATOM 223 N PRO A 18 -9.508 14.859 3.252 1.00 0.00 N ATOM 224 CA PRO A 18 -10.619 15.279 4.110 1.00 0.00 C ATOM 225 C PRO A 18 -11.926 15.424 3.338 1.00 0.00 C ATOM 226 O PRO A 18 -12.917 15.926 3.867 1.00 0.00 O ATOM 227 CB PRO A 18 -10.161 16.638 4.645 1.00 0.00 C ATOM 228 CG PRO A 18 -9.206 17.146 3.621 1.00 0.00 C ATOM 229 CD PRO A 18 -8.518 15.933 3.058 1.00 0.00 C ATOM 0 HA PRO A 18 -10.830 14.547 4.890 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -11.004 17.318 4.772 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.682 16.539 5.619 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.729 17.696 2.839 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.485 17.832 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.269 16.065 2.005 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.586 15.720 3.582 1.00 0.00 H new ATOM 237 N GLN A 19 -11.919 14.981 2.085 1.00 0.00 N ATOM 238 CA GLN A 19 -13.105 15.063 1.240 1.00 0.00 C ATOM 239 C GLN A 19 -13.537 13.676 0.774 1.00 0.00 C ATOM 240 O GLN A 19 -14.656 13.492 0.297 1.00 0.00 O ATOM 241 CB GLN A 19 -12.835 15.959 0.030 1.00 0.00 C ATOM 242 CG GLN A 19 -14.090 16.336 -0.740 1.00 0.00 C ATOM 243 CD GLN A 19 -13.792 16.787 -2.156 1.00 0.00 C ATOM 244 OE1 GLN A 19 -13.670 15.969 -3.069 1.00 0.00 O ATOM 245 NE2 GLN A 19 -13.673 18.096 -2.348 1.00 0.00 N ATOM 0 H GLN A 19 -11.106 14.562 1.633 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.912 15.497 1.831 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.338 16.869 0.366 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.146 15.449 -0.643 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.764 15.480 -0.770 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.611 17.134 -0.211 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -13.782 18.739 -1.563 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -13.473 18.459 -3.280 1.00 0.00 H new ATOM 254 N GLY A 20 -12.642 12.704 0.915 1.00 0.00 N ATOM 255 CA GLY A 20 -12.950 11.347 0.503 1.00 0.00 C ATOM 256 C GLY A 20 -11.927 10.789 -0.466 1.00 0.00 C ATOM 257 O GLY A 20 -11.751 9.574 -0.563 1.00 0.00 O ATOM 0 H GLY A 20 -11.709 12.832 1.307 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.000 10.706 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.935 11.327 0.038 1.00 0.00 H new ATOM 261 N ARG A 21 -11.251 11.678 -1.187 1.00 0.00 N ATOM 262 CA ARG A 21 -10.242 11.267 -2.157 1.00 0.00 C ATOM 263 C ARG A 21 -9.129 10.474 -1.479 1.00 0.00 C ATOM 264 O ARG A 21 -8.992 10.497 -0.256 1.00 0.00 O ATOM 265 CB ARG A 21 -9.655 12.491 -2.862 1.00 0.00 C ATOM 266 CG ARG A 21 -9.206 12.214 -4.288 1.00 0.00 C ATOM 267 CD ARG A 21 -10.392 11.974 -5.209 1.00 0.00 C ATOM 268 NE ARG A 21 -10.956 13.224 -5.712 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.674 13.310 -6.826 1.00 0.00 C ATOM 270 NH1 ARG A 21 -11.914 12.225 -7.549 1.00 0.00 N ATOM 271 NH2 ARG A 21 -12.154 14.483 -7.219 1.00 0.00 N ATOM 0 H ARG A 21 -11.384 12.687 -1.118 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.723 10.626 -2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.400 13.286 -2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.805 12.858 -2.287 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.622 13.057 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.551 11.343 -4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.079 11.354 -6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.161 11.419 -4.672 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.789 14.077 -5.179 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.547 11.321 -7.250 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.466 12.294 -8.404 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.972 15.320 -6.665 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.705 14.548 -8.075 1.00 0.00 H new ATOM 285 N ARG A 22 -8.337 9.771 -2.283 1.00 0.00 N ATOM 286 CA ARG A 22 -7.237 8.969 -1.761 1.00 0.00 C ATOM 287 C ARG A 22 -5.913 9.381 -2.399 1.00 0.00 C ATOM 288 O ARG A 22 -5.779 9.392 -3.623 1.00 0.00 O ATOM 289 CB ARG A 22 -7.496 7.483 -2.015 1.00 0.00 C ATOM 290 CG ARG A 22 -6.500 6.565 -1.326 1.00 0.00 C ATOM 291 CD ARG A 22 -6.459 5.194 -1.984 1.00 0.00 C ATOM 292 NE ARG A 22 -5.554 4.281 -1.291 1.00 0.00 N ATOM 293 CZ ARG A 22 -5.873 3.637 -0.174 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.069 3.804 0.373 1.00 0.00 N ATOM 295 NH2 ARG A 22 -4.995 2.823 0.398 1.00 0.00 N ATOM 0 H ARG A 22 -8.437 9.741 -3.298 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.173 9.142 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.501 7.235 -1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.467 7.296 -3.088 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.507 7.014 -1.357 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.769 6.458 -0.275 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.462 4.769 -1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -6.143 5.299 -3.022 1.00 0.00 H new ATOM 0 HE ARG A 22 -4.626 4.130 -1.686 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.747 4.428 -0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.311 3.308 1.231 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.074 2.691 -0.020 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -5.241 2.329 1.256 1.00 0.00 H new ATOM 309 N TYR A 23 -4.939 9.720 -1.562 1.00 0.00 N ATOM 310 CA TYR A 23 -3.628 10.136 -2.043 1.00 0.00 C ATOM 311 C TYR A 23 -2.516 9.509 -1.207 1.00 0.00 C ATOM 312 O TYR A 23 -2.762 8.982 -0.122 1.00 0.00 O ATOM 313 CB TYR A 23 -3.508 11.660 -2.009 1.00 0.00 C ATOM 314 CG TYR A 23 -3.503 12.236 -0.611 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.673 12.314 0.134 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.328 12.704 -0.036 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.673 12.840 1.411 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.319 13.230 1.241 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.494 13.296 1.961 1.00 0.00 C ATOM 320 OH TYR A 23 -3.489 13.821 3.233 1.00 0.00 O ATOM 0 H TYR A 23 -5.033 9.715 -0.546 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.522 9.793 -3.072 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.590 11.955 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.337 12.094 -2.569 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.599 11.957 -0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.406 12.656 -0.597 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.592 12.894 1.976 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.397 13.588 1.674 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.578 14.095 3.470 1.00 0.00 H new ATOM 330 N TYR A 24 -1.292 9.570 -1.720 1.00 0.00 N ATOM 331 CA TYR A 24 -0.142 9.008 -1.023 1.00 0.00 C ATOM 332 C TYR A 24 0.778 10.111 -0.510 1.00 0.00 C ATOM 333 O TYR A 24 0.809 11.214 -1.057 1.00 0.00 O ATOM 334 CB TYR A 24 0.634 8.071 -1.949 1.00 0.00 C ATOM 335 CG TYR A 24 -0.239 7.063 -2.662 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.386 6.559 -2.060 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.082 6.614 -3.937 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.187 5.638 -2.707 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.714 5.695 -4.592 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.847 5.209 -3.973 1.00 0.00 C ATOM 341 OH TYR A 24 -2.641 4.292 -4.622 1.00 0.00 O ATOM 0 H TYR A 24 -1.071 10.003 -2.617 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.510 8.441 -0.168 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.167 8.666 -2.691 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.386 7.539 -1.366 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.656 6.893 -1.069 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.969 6.990 -4.424 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.074 5.256 -2.224 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.451 5.358 -5.584 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.262 4.097 -5.504 1.00 0.00 H new ATOM 351 N VAL A 25 1.527 9.806 0.545 1.00 0.00 N ATOM 352 CA VAL A 25 2.450 10.770 1.132 1.00 0.00 C ATOM 353 C VAL A 25 3.748 10.097 1.563 1.00 0.00 C ATOM 354 O VAL A 25 3.739 8.974 2.065 1.00 0.00 O ATOM 355 CB VAL A 25 1.823 11.478 2.348 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.855 12.347 3.050 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.620 12.305 1.921 1.00 0.00 C ATOM 0 H VAL A 25 1.513 8.899 1.011 1.00 0.00 H new ATOM 0 HA VAL A 25 2.667 11.510 0.362 1.00 0.00 H new ATOM 0 HB VAL A 25 1.482 10.719 3.052 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.394 12.839 3.906 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.683 11.725 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.229 13.100 2.356 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.190 12.798 2.793 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.934 13.057 1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.127 11.654 1.467 1.00 0.00 H new ATOM 367 N ASN A 26 4.863 10.791 1.363 1.00 0.00 N ATOM 368 CA ASN A 26 6.170 10.260 1.732 1.00 0.00 C ATOM 369 C ASN A 26 6.627 10.822 3.075 1.00 0.00 C ATOM 370 O ASN A 26 6.474 12.013 3.347 1.00 0.00 O ATOM 371 CB ASN A 26 7.201 10.591 0.651 1.00 0.00 C ATOM 372 CG ASN A 26 8.524 9.886 0.878 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.374 10.363 1.630 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.705 8.743 0.226 1.00 0.00 N ATOM 0 H ASN A 26 4.888 11.722 0.948 1.00 0.00 H new ATOM 0 HA ASN A 26 6.082 9.177 1.823 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.804 10.308 -0.324 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.366 11.668 0.628 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.576 8.224 0.339 1.00 0.00 H new ATOM 0 HD22 ASN A 26 7.973 8.384 -0.387 1.00 0.00 H new ATOM 381 N THR A 27 7.190 9.955 3.912 1.00 0.00 N ATOM 382 CA THR A 27 7.669 10.364 5.226 1.00 0.00 C ATOM 383 C THR A 27 9.171 10.617 5.210 1.00 0.00 C ATOM 384 O THR A 27 9.720 11.222 6.131 1.00 0.00 O ATOM 385 CB THR A 27 7.351 9.301 6.295 1.00 0.00 C ATOM 386 OG1 THR A 27 7.915 8.040 5.915 1.00 0.00 O ATOM 387 CG2 THR A 27 5.848 9.154 6.482 1.00 0.00 C ATOM 0 H THR A 27 7.325 8.966 3.703 1.00 0.00 H new ATOM 0 HA THR A 27 7.150 11.289 5.477 1.00 0.00 H new ATOM 0 HB THR A 27 7.789 9.625 7.239 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.710 7.370 6.600 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.648 8.398 7.241 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.426 10.108 6.799 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.392 8.851 5.540 1.00 0.00 H new ATOM 395 N THR A 28 9.834 10.152 4.155 1.00 0.00 N ATOM 396 CA THR A 28 11.274 10.329 4.019 1.00 0.00 C ATOM 397 C THR A 28 11.624 11.781 3.716 1.00 0.00 C ATOM 398 O THR A 28 12.470 12.379 4.383 1.00 0.00 O ATOM 399 CB THR A 28 11.847 9.432 2.905 1.00 0.00 C ATOM 400 OG1 THR A 28 11.393 8.085 3.078 1.00 0.00 O ATOM 401 CG2 THR A 28 13.368 9.465 2.912 1.00 0.00 C ATOM 0 H THR A 28 9.396 9.650 3.383 1.00 0.00 H new ATOM 0 HA THR A 28 11.719 10.042 4.972 1.00 0.00 H new ATOM 0 HB THR A 28 11.496 9.813 1.946 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.760 7.522 2.365 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.749 8.824 2.117 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.711 10.487 2.750 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.735 9.107 3.874 1.00 0.00 H new ATOM 409 N THR A 29 10.968 12.346 2.707 1.00 0.00 N ATOM 410 CA THR A 29 11.210 13.729 2.316 1.00 0.00 C ATOM 411 C THR A 29 9.932 14.555 2.399 1.00 0.00 C ATOM 412 O THR A 29 9.806 15.587 1.742 1.00 0.00 O ATOM 413 CB THR A 29 11.774 13.818 0.886 1.00 0.00 C ATOM 414 OG1 THR A 29 12.025 15.185 0.542 1.00 0.00 O ATOM 415 CG2 THR A 29 10.806 13.207 -0.116 1.00 0.00 C ATOM 0 H THR A 29 10.264 11.866 2.145 1.00 0.00 H new ATOM 0 HA THR A 29 11.945 14.131 3.014 1.00 0.00 H new ATOM 0 HB THR A 29 12.709 13.258 0.852 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.317 15.751 0.915 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.226 13.281 -1.119 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.640 12.158 0.131 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.858 13.743 -0.079 1.00 0.00 H new ATOM 423 N ASN A 30 8.986 14.095 3.212 1.00 0.00 N ATOM 424 CA ASN A 30 7.717 14.792 3.380 1.00 0.00 C ATOM 425 C ASN A 30 7.181 15.279 2.037 1.00 0.00 C ATOM 426 O ASN A 30 6.716 16.411 1.917 1.00 0.00 O ATOM 427 CB ASN A 30 7.885 15.977 4.334 1.00 0.00 C ATOM 428 CG ASN A 30 8.058 15.539 5.775 1.00 0.00 C ATOM 429 OD1 ASN A 30 7.110 15.563 6.561 1.00 0.00 O ATOM 430 ND2 ASN A 30 9.273 15.136 6.129 1.00 0.00 N ATOM 0 H ASN A 30 9.075 13.242 3.765 1.00 0.00 H new ATOM 0 HA ASN A 30 6.999 14.090 3.805 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.751 16.565 4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.014 16.628 4.257 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.450 14.830 7.086 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.029 15.133 5.444 1.00 0.00 H new ATOM 437 N GLU A 31 7.250 14.413 1.030 1.00 0.00 N ATOM 438 CA GLU A 31 6.772 14.755 -0.304 1.00 0.00 C ATOM 439 C GLU A 31 5.334 14.285 -0.504 1.00 0.00 C ATOM 440 O GLU A 31 4.994 13.141 -0.201 1.00 0.00 O ATOM 441 CB GLU A 31 7.676 14.132 -1.370 1.00 0.00 C ATOM 442 CG GLU A 31 8.822 15.033 -1.799 1.00 0.00 C ATOM 443 CD GLU A 31 9.758 14.358 -2.781 1.00 0.00 C ATOM 444 OE1 GLU A 31 9.723 13.114 -2.876 1.00 0.00 O ATOM 445 OE2 GLU A 31 10.526 15.075 -3.456 1.00 0.00 O ATOM 0 H GLU A 31 7.632 13.471 1.113 1.00 0.00 H new ATOM 0 HA GLU A 31 6.799 15.840 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.084 13.197 -0.987 1.00 0.00 H new ATOM 0 HB3 GLU A 31 7.074 13.883 -2.244 1.00 0.00 H new ATOM 0 HG2 GLU A 31 8.418 15.938 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.386 15.341 -0.919 1.00 0.00 H new ATOM 452 N THR A 32 4.491 15.178 -1.015 1.00 0.00 N ATOM 453 CA THR A 32 3.090 14.857 -1.253 1.00 0.00 C ATOM 454 C THR A 32 2.858 14.453 -2.705 1.00 0.00 C ATOM 455 O THR A 32 3.406 15.060 -3.625 1.00 0.00 O ATOM 456 CB THR A 32 2.174 16.047 -0.911 1.00 0.00 C ATOM 457 OG1 THR A 32 2.515 16.573 0.376 1.00 0.00 O ATOM 458 CG2 THR A 32 0.712 15.627 -0.922 1.00 0.00 C ATOM 0 H THR A 32 4.755 16.129 -1.272 1.00 0.00 H new ATOM 0 HA THR A 32 2.843 14.019 -0.601 1.00 0.00 H new ATOM 0 HB THR A 32 2.319 16.817 -1.668 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.929 17.330 0.586 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.085 16.485 -0.678 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.448 15.255 -1.912 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.554 14.840 -0.184 1.00 0.00 H new ATOM 466 N THR A 33 2.041 13.423 -2.904 1.00 0.00 N ATOM 467 CA THR A 33 1.736 12.937 -4.244 1.00 0.00 C ATOM 468 C THR A 33 0.265 12.559 -4.371 1.00 0.00 C ATOM 469 O THR A 33 -0.485 12.610 -3.396 1.00 0.00 O ATOM 470 CB THR A 33 2.602 11.717 -4.610 1.00 0.00 C ATOM 471 OG1 THR A 33 2.733 11.617 -6.032 1.00 0.00 O ATOM 472 CG2 THR A 33 1.992 10.436 -4.061 1.00 0.00 C ATOM 0 H THR A 33 1.579 12.909 -2.154 1.00 0.00 H new ATOM 0 HA THR A 33 1.959 13.751 -4.933 1.00 0.00 H new ATOM 0 HB THR A 33 3.587 11.852 -4.164 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.269 10.828 -6.256 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.621 9.588 -4.332 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.921 10.503 -2.975 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.996 10.298 -4.482 1.00 0.00 H new ATOM 480 N TRP A 34 -0.141 12.178 -5.577 1.00 0.00 N ATOM 481 CA TRP A 34 -1.524 11.789 -5.830 1.00 0.00 C ATOM 482 C TRP A 34 -1.604 10.344 -6.308 1.00 0.00 C ATOM 483 O TRP A 34 -1.256 10.038 -7.447 1.00 0.00 O ATOM 484 CB TRP A 34 -2.154 12.719 -6.868 1.00 0.00 C ATOM 485 CG TRP A 34 -2.645 14.011 -6.289 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.061 15.239 -6.414 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.819 14.202 -5.492 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.802 16.182 -5.743 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.885 15.571 -5.169 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.821 13.350 -5.021 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.914 16.105 -4.397 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.841 13.881 -4.254 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.882 15.248 -3.949 1.00 0.00 C ATOM 0 H TRP A 34 0.467 12.130 -6.394 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.077 11.873 -4.894 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.421 12.933 -7.646 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.987 12.205 -7.348 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.151 15.440 -6.960 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.581 17.176 -5.682 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.799 12.295 -5.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.947 17.158 -4.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.620 13.231 -3.883 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.693 15.633 -3.349 1.00 0.00 H new ATOM 504 N GLU A 35 -2.066 9.459 -5.429 1.00 0.00 N ATOM 505 CA GLU A 35 -2.191 8.045 -5.763 1.00 0.00 C ATOM 506 C GLU A 35 -1.009 7.579 -6.608 1.00 0.00 C ATOM 507 O GLU A 35 -1.177 6.828 -7.569 1.00 0.00 O ATOM 508 CB GLU A 35 -3.500 7.789 -6.513 1.00 0.00 C ATOM 509 CG GLU A 35 -4.039 6.380 -6.333 1.00 0.00 C ATOM 510 CD GLU A 35 -5.366 6.169 -7.037 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.567 6.768 -8.114 1.00 0.00 O ATOM 512 OE2 GLU A 35 -6.202 5.405 -6.512 1.00 0.00 O ATOM 0 H GLU A 35 -2.359 9.696 -4.481 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.197 7.477 -4.832 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.250 8.502 -6.171 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.343 7.976 -7.575 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.311 5.665 -6.716 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.159 6.174 -5.269 1.00 0.00 H new ATOM 519 N ARG A 36 0.187 8.031 -6.243 1.00 0.00 N ATOM 520 CA ARG A 36 1.397 7.663 -6.968 1.00 0.00 C ATOM 521 C ARG A 36 2.643 8.045 -6.175 1.00 0.00 C ATOM 522 O ARG A 36 3.020 9.214 -6.090 1.00 0.00 O ATOM 523 CB ARG A 36 1.423 8.342 -8.338 1.00 0.00 C ATOM 524 CG ARG A 36 0.494 7.698 -9.355 1.00 0.00 C ATOM 525 CD ARG A 36 1.047 7.816 -10.767 1.00 0.00 C ATOM 526 NE ARG A 36 -0.016 7.885 -11.766 1.00 0.00 N ATOM 527 CZ ARG A 36 0.193 8.198 -13.040 1.00 0.00 C ATOM 528 NH1 ARG A 36 1.418 8.470 -13.467 1.00 0.00 N ATOM 529 NH2 ARG A 36 -0.826 8.239 -13.890 1.00 0.00 N ATOM 0 H ARG A 36 0.343 8.653 -5.450 1.00 0.00 H new ATOM 0 HA ARG A 36 1.393 6.582 -7.106 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.148 9.390 -8.220 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.442 8.321 -8.725 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.352 6.647 -9.105 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.486 8.172 -9.306 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.671 8.707 -10.839 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.688 6.960 -10.978 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.971 7.682 -11.469 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.203 8.439 -12.817 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.575 8.710 -14.446 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.770 8.030 -13.565 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.665 8.479 -14.868 1.00 0.00 H new ATOM 543 N PRO A 37 3.298 7.038 -5.579 1.00 0.00 N ATOM 544 CA PRO A 37 4.511 7.244 -4.782 1.00 0.00 C ATOM 545 C PRO A 37 5.707 7.644 -5.640 1.00 0.00 C ATOM 546 O PRO A 37 6.435 6.789 -6.144 1.00 0.00 O ATOM 547 CB PRO A 37 4.749 5.875 -4.138 1.00 0.00 C ATOM 548 CG PRO A 37 4.094 4.904 -5.059 1.00 0.00 C ATOM 549 CD PRO A 37 2.905 5.620 -5.638 1.00 0.00 C ATOM 0 HA PRO A 37 4.393 8.054 -4.062 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.814 5.666 -4.034 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.316 5.827 -3.139 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.780 4.588 -5.845 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.786 4.006 -4.524 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.703 5.301 -6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.001 5.429 -5.060 1.00 0.00 H new