USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 165 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 Set 1.1: A 13 THR OG1 : rot -74:sc= 1.07 USER MOD Set 1.2: A 15 THR OG1 : rot -72:sc= 0.286 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 2:sc= 0.825 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.429 -6.604 -1.074 1.00 0.00 N ATOM 27 CA VAL A 3 -8.447 -7.127 0.288 1.00 0.00 C ATOM 28 C VAL A 3 -7.241 -8.021 0.548 1.00 0.00 C ATOM 29 O VAL A 3 -7.339 -9.028 1.252 1.00 0.00 O ATOM 30 CB VAL A 3 -9.735 -7.929 0.571 1.00 0.00 C ATOM 31 CG1 VAL A 3 -10.957 -7.028 0.501 1.00 0.00 C ATOM 32 CG2 VAL A 3 -9.866 -9.090 -0.405 1.00 0.00 C ATOM 0 HA VAL A 3 -8.412 -6.266 0.955 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.671 -8.335 1.581 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.853 -7.614 0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.867 -6.234 1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.028 -6.588 -0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -10.780 -9.644 -0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -9.905 -8.706 -1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.007 -9.752 -0.300 1.00 0.00 H new ATOM 42 N ARG A 4 -6.100 -7.641 -0.014 1.00 0.00 N ATOM 43 CA ARG A 4 -4.871 -8.409 0.153 1.00 0.00 C ATOM 44 C ARG A 4 -3.666 -7.485 0.300 1.00 0.00 C ATOM 45 O ARG A 4 -3.251 -6.835 -0.657 1.00 0.00 O ATOM 46 CB ARG A 4 -4.665 -9.346 -1.038 1.00 0.00 C ATOM 47 CG ARG A 4 -5.812 -10.320 -1.252 1.00 0.00 C ATOM 48 CD ARG A 4 -5.571 -11.205 -2.464 1.00 0.00 C ATOM 49 NE ARG A 4 -4.366 -12.019 -2.316 1.00 0.00 N ATOM 50 CZ ARG A 4 -3.964 -12.918 -3.211 1.00 0.00 C ATOM 51 NH1 ARG A 4 -4.667 -13.123 -4.318 1.00 0.00 N ATOM 52 NH2 ARG A 4 -2.855 -13.615 -2.999 1.00 0.00 N ATOM 0 H ARG A 4 -6.000 -6.805 -0.590 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.965 -9.002 1.063 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.533 -8.749 -1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.744 -9.909 -0.891 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.934 -10.941 -0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.742 -9.766 -1.383 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.432 -11.856 -2.615 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.482 -10.583 -3.355 1.00 0.00 H new ATOM 0 HE ARG A 4 -3.800 -11.890 -1.477 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.520 -12.590 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.354 -13.813 -5.000 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.311 -13.462 -2.150 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.547 -14.304 -3.685 1.00 0.00 H new ATOM 66 N GLN A 5 -3.110 -7.433 1.505 1.00 0.00 N ATOM 67 CA GLN A 5 -1.953 -6.587 1.773 1.00 0.00 C ATOM 68 C GLN A 5 -0.665 -7.403 1.762 1.00 0.00 C ATOM 69 O GLN A 5 -0.696 -8.631 1.707 1.00 0.00 O ATOM 70 CB GLN A 5 -2.111 -5.883 3.122 1.00 0.00 C ATOM 71 CG GLN A 5 -2.108 -6.832 4.309 1.00 0.00 C ATOM 72 CD GLN A 5 -2.287 -6.113 5.632 1.00 0.00 C ATOM 73 OE1 GLN A 5 -3.407 -5.918 6.100 1.00 0.00 O ATOM 74 NE2 GLN A 5 -1.177 -5.715 6.243 1.00 0.00 N ATOM 0 H GLN A 5 -3.441 -7.965 2.310 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.894 -5.838 0.983 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.303 -5.162 3.243 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.044 -5.319 3.121 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.907 -7.563 4.186 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.169 -7.385 4.325 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.268 -5.898 5.819 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.234 -5.227 7.137 1.00 0.00 H new ATOM 83 N TRP A 6 0.467 -6.708 1.814 1.00 0.00 N ATOM 84 CA TRP A 6 1.767 -7.365 1.812 1.00 0.00 C ATOM 85 C TRP A 6 2.876 -6.354 2.124 1.00 0.00 C ATOM 86 O TRP A 6 2.623 -5.326 2.749 1.00 0.00 O ATOM 87 CB TRP A 6 2.004 -8.052 0.460 1.00 0.00 C ATOM 88 CG TRP A 6 2.254 -7.099 -0.667 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.413 -6.124 -1.114 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.422 -7.036 -1.494 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.984 -5.456 -2.172 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.218 -5.996 -2.422 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.620 -7.754 -1.539 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.169 -5.661 -3.385 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.562 -7.420 -2.494 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.333 -6.381 -3.405 1.00 0.00 C ATOM 0 H TRP A 6 0.509 -5.690 1.858 1.00 0.00 H new ATOM 0 HA TRP A 6 1.784 -8.128 2.590 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.856 -8.725 0.550 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.137 -8.666 0.218 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.440 -5.908 -0.698 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.558 -4.685 -2.686 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.807 -8.556 -0.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.994 -4.862 -4.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.491 -7.970 -2.538 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.090 -6.143 -4.138 1.00 0.00 H new ATOM 107 N SER A 7 4.100 -6.648 1.691 1.00 0.00 N ATOM 108 CA SER A 7 5.233 -5.762 1.945 1.00 0.00 C ATOM 109 C SER A 7 5.464 -4.799 0.783 1.00 0.00 C ATOM 110 O SER A 7 6.586 -4.346 0.557 1.00 0.00 O ATOM 111 CB SER A 7 6.497 -6.585 2.195 1.00 0.00 C ATOM 112 OG SER A 7 6.339 -7.438 3.315 1.00 0.00 O ATOM 0 H SER A 7 4.332 -7.490 1.164 1.00 0.00 H new ATOM 0 HA SER A 7 5.001 -5.171 2.831 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.728 -7.180 1.311 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.343 -5.917 2.359 1.00 0.00 H new ATOM 0 HG SER A 7 7.161 -7.954 3.452 1.00 0.00 H new ATOM 118 N GLY A 8 4.399 -4.484 0.053 1.00 0.00 N ATOM 119 CA GLY A 8 4.516 -3.576 -1.073 1.00 0.00 C ATOM 120 C GLY A 8 4.631 -2.126 -0.642 1.00 0.00 C ATOM 121 O GLY A 8 5.228 -1.309 -1.344 1.00 0.00 O ATOM 0 H GLY A 8 3.458 -4.841 0.221 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.391 -3.846 -1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.646 -3.691 -1.720 1.00 0.00 H new ATOM 125 N TYR A 9 4.062 -1.808 0.515 1.00 0.00 N ATOM 126 CA TYR A 9 4.098 -0.446 1.040 1.00 0.00 C ATOM 127 C TYR A 9 5.518 0.117 1.012 1.00 0.00 C ATOM 128 O TYR A 9 6.422 -0.417 1.655 1.00 0.00 O ATOM 129 CB TYR A 9 3.553 -0.413 2.471 1.00 0.00 C ATOM 130 CG TYR A 9 3.606 0.957 3.109 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.594 1.886 2.894 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.670 1.324 3.923 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.641 3.138 3.475 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.724 2.574 4.508 1.00 0.00 C ATOM 135 CZ TYR A 9 3.708 3.479 4.280 1.00 0.00 C ATOM 136 OH TYR A 9 3.758 4.725 4.860 1.00 0.00 O ATOM 0 H TYR A 9 3.569 -2.475 1.109 1.00 0.00 H new ATOM 0 HA TYR A 9 3.469 0.176 0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.520 -0.762 2.465 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.122 -1.112 3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 9 1.758 1.624 2.263 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.469 0.620 4.102 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.846 3.847 3.300 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.557 2.842 5.141 1.00 0.00 H new ATOM 0 HH TYR A 9 4.574 4.803 5.397 1.00 0.00 H new ATOM 146 N ASP A 10 5.702 1.198 0.263 1.00 0.00 N ATOM 147 CA ASP A 10 7.007 1.835 0.148 1.00 0.00 C ATOM 148 C ASP A 10 7.075 3.098 1.006 1.00 0.00 C ATOM 149 O ASP A 10 6.657 4.172 0.570 1.00 0.00 O ATOM 150 CB ASP A 10 7.300 2.183 -1.312 1.00 0.00 C ATOM 151 CG ASP A 10 8.680 2.786 -1.498 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.648 2.014 -1.660 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.790 4.031 -1.485 1.00 0.00 O ATOM 0 H ASP A 10 4.963 1.652 -0.274 1.00 0.00 H new ATOM 0 HA ASP A 10 7.759 1.132 0.506 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.215 1.283 -1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.548 2.885 -1.673 1.00 0.00 H new ATOM 158 N PRO A 11 7.596 2.987 2.240 1.00 0.00 N ATOM 159 CA PRO A 11 7.709 4.135 3.148 1.00 0.00 C ATOM 160 C PRO A 11 8.567 5.249 2.559 1.00 0.00 C ATOM 161 O PRO A 11 8.460 6.407 2.966 1.00 0.00 O ATOM 162 CB PRO A 11 8.373 3.550 4.401 1.00 0.00 C ATOM 163 CG PRO A 11 8.965 2.251 3.977 1.00 0.00 C ATOM 164 CD PRO A 11 8.113 1.749 2.849 1.00 0.00 C ATOM 0 HA PRO A 11 6.739 4.592 3.346 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.140 4.222 4.787 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.644 3.406 5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.998 2.381 3.656 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.975 1.540 4.803 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.693 1.162 2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.306 1.109 3.207 1.00 0.00 H new ATOM 172 N ARG A 12 9.416 4.896 1.599 1.00 0.00 N ATOM 173 CA ARG A 12 10.284 5.871 0.953 1.00 0.00 C ATOM 174 C ARG A 12 9.469 6.849 0.114 1.00 0.00 C ATOM 175 O ARG A 12 9.834 8.016 -0.024 1.00 0.00 O ATOM 176 CB ARG A 12 11.319 5.163 0.075 1.00 0.00 C ATOM 177 CG ARG A 12 12.240 4.235 0.850 1.00 0.00 C ATOM 178 CD ARG A 12 13.252 3.562 -0.064 1.00 0.00 C ATOM 179 NE ARG A 12 12.605 2.736 -1.083 1.00 0.00 N ATOM 180 CZ ARG A 12 13.269 2.026 -1.992 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.596 2.039 -2.012 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.606 1.302 -2.881 1.00 0.00 N ATOM 0 H ARG A 12 9.520 3.942 1.252 1.00 0.00 H new ATOM 0 HA ARG A 12 10.803 6.431 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.800 4.589 -0.693 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.921 5.912 -0.439 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.764 4.801 1.620 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.647 3.475 1.360 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.865 4.322 -0.549 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.923 2.943 0.532 1.00 0.00 H new ATOM 0 HE ARG A 12 11.586 2.702 -1.098 1.00 0.00 H new ATOM 0 HH11 ARG A 12 15.111 2.595 -1.329 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.101 1.493 -2.710 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.586 1.288 -2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.115 0.758 -3.578 1.00 0.00 H new ATOM 196 N THR A 13 8.362 6.366 -0.442 1.00 0.00 N ATOM 197 CA THR A 13 7.493 7.201 -1.263 1.00 0.00 C ATOM 198 C THR A 13 6.115 7.366 -0.630 1.00 0.00 C ATOM 199 O THR A 13 5.177 7.837 -1.272 1.00 0.00 O ATOM 200 CB THR A 13 7.330 6.624 -2.681 1.00 0.00 C ATOM 201 OG1 THR A 13 6.746 5.317 -2.615 1.00 0.00 O ATOM 202 CG2 THR A 13 8.673 6.550 -3.393 1.00 0.00 C ATOM 0 H THR A 13 8.046 5.402 -0.339 1.00 0.00 H new ATOM 0 HA THR A 13 7.974 8.177 -1.329 1.00 0.00 H new ATOM 0 HB THR A 13 6.673 7.286 -3.245 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.416 4.675 -2.301 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.533 6.139 -4.393 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.101 7.550 -3.468 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.349 5.908 -2.829 1.00 0.00 H new ATOM 210 N GLY A 14 6.005 6.979 0.636 1.00 0.00 N ATOM 211 CA GLY A 14 4.746 7.089 1.353 1.00 0.00 C ATOM 212 C GLY A 14 3.549 6.631 0.539 1.00 0.00 C ATOM 213 O GLY A 14 2.445 7.149 0.705 1.00 0.00 O ATOM 0 H GLY A 14 6.772 6.588 1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.803 6.497 2.267 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.597 8.126 1.654 1.00 0.00 H new ATOM 217 N THR A 15 3.764 5.660 -0.343 1.00 0.00 N ATOM 218 CA THR A 15 2.689 5.143 -1.181 1.00 0.00 C ATOM 219 C THR A 15 2.952 3.700 -1.597 1.00 0.00 C ATOM 220 O THR A 15 4.101 3.290 -1.764 1.00 0.00 O ATOM 221 CB THR A 15 2.502 6.000 -2.447 1.00 0.00 C ATOM 222 OG1 THR A 15 3.712 6.018 -3.212 1.00 0.00 O ATOM 223 CG2 THR A 15 2.105 7.424 -2.083 1.00 0.00 C ATOM 0 H THR A 15 4.670 5.217 -0.495 1.00 0.00 H new ATOM 0 HA THR A 15 1.780 5.184 -0.581 1.00 0.00 H new ATOM 0 HB THR A 15 1.704 5.557 -3.043 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.382 6.564 -2.751 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.979 8.010 -2.993 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.167 7.410 -1.527 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.885 7.873 -1.467 1.00 0.00 H new ATOM 231 N TRP A 16 1.879 2.936 -1.762 1.00 0.00 N ATOM 232 CA TRP A 16 1.986 1.537 -2.162 1.00 0.00 C ATOM 233 C TRP A 16 2.438 1.424 -3.615 1.00 0.00 C ATOM 234 O TRP A 16 2.170 2.308 -4.428 1.00 0.00 O ATOM 235 CB TRP A 16 0.645 0.828 -1.969 1.00 0.00 C ATOM 236 CG TRP A 16 0.303 0.588 -0.530 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.205 1.495 0.354 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.446 -0.642 0.191 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.384 0.905 1.582 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.006 -0.406 1.507 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.900 -1.919 -0.149 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.010 -1.399 2.483 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.903 -2.905 0.820 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.460 -2.640 2.122 1.00 0.00 C ATOM 0 H TRP A 16 0.922 3.262 -1.625 1.00 0.00 H new ATOM 0 HA TRP A 16 2.733 1.056 -1.531 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.143 1.425 -2.428 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.668 -0.127 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.433 2.525 0.123 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.748 1.368 2.415 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.242 -2.132 -1.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.330 -1.197 3.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.253 -3.896 0.569 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.474 -3.432 2.857 1.00 0.00 H new ATOM 255 N ARG A 17 3.123 0.330 -3.935 1.00 0.00 N ATOM 256 CA ARG A 17 3.616 0.106 -5.289 1.00 0.00 C ATOM 257 C ARG A 17 2.718 -0.861 -6.050 1.00 0.00 C ATOM 258 O ARG A 17 2.399 -0.641 -7.219 1.00 0.00 O ATOM 259 CB ARG A 17 5.047 -0.432 -5.250 1.00 0.00 C ATOM 260 CG ARG A 17 5.175 -1.763 -4.524 1.00 0.00 C ATOM 261 CD ARG A 17 6.619 -2.237 -4.484 1.00 0.00 C ATOM 262 NE ARG A 17 7.175 -2.416 -5.822 1.00 0.00 N ATOM 263 CZ ARG A 17 8.414 -2.840 -6.059 1.00 0.00 C ATOM 264 NH1 ARG A 17 9.228 -3.131 -5.050 1.00 0.00 N ATOM 265 NH2 ARG A 17 8.841 -2.977 -7.307 1.00 0.00 N ATOM 0 H ARG A 17 3.349 -0.414 -3.275 1.00 0.00 H new ATOM 0 HA ARG A 17 3.607 1.063 -5.811 1.00 0.00 H new ATOM 0 HB2 ARG A 17 5.411 -0.547 -6.271 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.690 0.302 -4.763 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.795 -1.662 -3.507 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.559 -2.511 -5.022 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.222 -1.514 -3.935 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.676 -3.179 -3.939 1.00 0.00 H new ATOM 0 HE ARG A 17 6.579 -2.204 -6.622 1.00 0.00 H new ATOM 0 HH11 ARG A 17 8.904 -3.030 -4.088 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.177 -3.456 -5.237 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.220 -2.757 -8.086 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.791 -3.302 -7.488 1.00 0.00 H new ATOM 279 N SER A 18 2.313 -1.933 -5.383 1.00 0.00 N ATOM 280 CA SER A 18 1.455 -2.939 -5.997 1.00 0.00 C ATOM 281 C SER A 18 0.087 -2.361 -6.332 1.00 0.00 C ATOM 282 O SER A 18 -0.194 -1.196 -6.046 1.00 0.00 O ATOM 283 CB SER A 18 1.297 -4.143 -5.067 1.00 0.00 C ATOM 284 OG SER A 18 0.783 -3.751 -3.807 1.00 0.00 O ATOM 0 H SER A 18 2.565 -2.129 -4.414 1.00 0.00 H new ATOM 0 HA SER A 18 1.928 -3.263 -6.924 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.630 -4.874 -5.524 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.262 -4.632 -4.933 1.00 0.00 H new ATOM 0 HG SER A 18 0.608 -2.787 -3.811 1.00 0.00 H new ATOM 290 N SER A 19 -0.761 -3.181 -6.943 1.00 0.00 N ATOM 291 CA SER A 19 -2.103 -2.755 -7.318 1.00 0.00 C ATOM 292 C SER A 19 -2.988 -2.561 -6.086 1.00 0.00 C ATOM 293 O SER A 19 -4.082 -2.006 -6.181 1.00 0.00 O ATOM 294 CB SER A 19 -2.740 -3.777 -8.260 1.00 0.00 C ATOM 295 OG SER A 19 -1.977 -3.924 -9.445 1.00 0.00 O ATOM 0 H SER A 19 -0.542 -4.146 -7.189 1.00 0.00 H new ATOM 0 HA SER A 19 -2.018 -1.797 -7.831 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.822 -4.740 -7.755 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.752 -3.462 -8.512 1.00 0.00 H new ATOM 0 HG SER A 19 -2.405 -4.584 -10.030 1.00 0.00 H new ATOM 301 N ILE A 20 -2.511 -3.023 -4.930 1.00 0.00 N ATOM 302 CA ILE A 20 -3.266 -2.895 -3.691 1.00 0.00 C ATOM 303 C ILE A 20 -3.580 -1.434 -3.394 1.00 0.00 C ATOM 304 O ILE A 20 -2.912 -0.530 -3.898 1.00 0.00 O ATOM 305 CB ILE A 20 -2.500 -3.502 -2.498 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.093 -4.945 -2.803 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.344 -3.444 -1.233 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.255 -5.828 -3.209 1.00 0.00 C ATOM 0 H ILE A 20 -1.608 -3.487 -4.829 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.197 -3.445 -3.827 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.597 -2.914 -2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.352 -4.944 -3.602 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.613 -5.372 -1.923 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.786 -3.877 -0.403 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.587 -2.406 -1.005 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.265 -4.007 -1.384 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.893 -6.836 -3.410 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.987 -5.860 -2.402 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.722 -5.424 -4.107 1.00 0.00 H new ATOM 320 N ALA A 21 -4.600 -1.204 -2.572 1.00 0.00 N ATOM 321 CA ALA A 21 -5.001 0.150 -2.207 1.00 0.00 C ATOM 322 C ALA A 21 -3.808 0.963 -1.716 1.00 0.00 C ATOM 323 O ALA A 21 -3.129 0.576 -0.765 1.00 0.00 O ATOM 324 CB ALA A 21 -6.090 0.111 -1.148 1.00 0.00 C ATOM 0 H ALA A 21 -5.164 -1.939 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.396 0.638 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.379 1.129 -0.886 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.957 -0.424 -1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.717 -0.400 -0.261 1.00 0.00 H new ATOM 330 N TYR A 22 -3.561 2.091 -2.370 1.00 0.00 N ATOM 331 CA TYR A 22 -2.447 2.958 -2.007 1.00 0.00 C ATOM 332 C TYR A 22 -2.883 4.017 -0.999 1.00 0.00 C ATOM 333 O TYR A 22 -4.074 4.292 -0.846 1.00 0.00 O ATOM 334 CB TYR A 22 -1.869 3.633 -3.253 1.00 0.00 C ATOM 335 CG TYR A 22 -2.831 4.581 -3.935 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.826 4.107 -4.779 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.741 5.953 -3.733 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.705 4.971 -5.403 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.617 6.825 -4.352 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.597 6.329 -5.186 1.00 0.00 C ATOM 341 OH TYR A 22 -5.470 7.193 -5.805 1.00 0.00 O ATOM 0 H TYR A 22 -4.118 2.427 -3.156 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.677 2.339 -1.546 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.970 4.182 -2.974 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.566 2.864 -3.964 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.914 3.044 -4.951 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.974 6.345 -3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.473 4.585 -6.057 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.534 7.889 -4.183 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.258 8.114 -5.545 1.00 0.00 H new ATOM 351 N GLY A 23 -1.909 4.607 -0.315 1.00 0.00 N ATOM 352 CA GLY A 23 -2.209 5.630 0.670 1.00 0.00 C ATOM 353 C GLY A 23 -2.553 5.046 2.027 1.00 0.00 C ATOM 354 O GLY A 23 -1.928 5.383 3.031 1.00 0.00 O ATOM 0 H GLY A 23 -0.917 4.395 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.351 6.295 0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.043 6.236 0.317 1.00 0.00 H new ATOM 358 N GLY A 24 -3.552 4.171 2.055 1.00 0.00 N ATOM 359 CA GLY A 24 -3.963 3.554 3.303 1.00 0.00 C ATOM 360 C GLY A 24 -3.324 2.198 3.518 1.00 0.00 C ATOM 361 O GLY A 24 -2.105 2.093 3.654 1.00 0.00 O ATOM 0 H GLY A 24 -4.085 3.878 1.236 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.701 4.211 4.133 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.048 3.446 3.311 1.00 0.00 H new ATOM 365 N GLY A 25 -4.149 1.156 3.550 1.00 0.00 N ATOM 366 CA GLY A 25 -3.638 -0.188 3.750 1.00 0.00 C ATOM 367 C GLY A 25 -4.688 -1.131 4.303 1.00 0.00 C ATOM 368 O GLY A 25 -5.396 -1.769 3.494 1.00 0.00 O ATOM 369 OXT GLY A 25 -4.803 -1.233 5.542 1.00 0.00 O ATOM 0 H GLY A 25 -5.161 1.218 3.441 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.268 -0.577 2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.790 -0.153 4.433 1.00 0.00 H new