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 -85:sc= 1.82 USER MOD Set 1.2: A 15 THR OG1 : rot -36:sc= 0.423 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.61) 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 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -2.27! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N VAL A 3 -8.341 -6.481 -1.208 1.00 0.00 N ATOM 27 CA VAL A 3 -8.531 -6.228 0.215 1.00 0.00 C ATOM 28 C VAL A 3 -7.481 -6.952 1.047 1.00 0.00 C ATOM 29 O VAL A 3 -7.767 -7.443 2.140 1.00 0.00 O ATOM 30 CB VAL A 3 -9.935 -6.664 0.681 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.011 -5.850 -0.021 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.141 -8.151 0.440 1.00 0.00 C ATOM 0 HA VAL A 3 -8.427 -5.153 0.362 1.00 0.00 H new ATOM 0 HB VAL A 3 -10.013 -6.478 1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -11.994 -6.173 0.322 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.876 -4.793 0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -10.935 -5.999 -1.098 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.137 -8.439 0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.040 -8.365 -0.624 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.393 -8.717 0.996 1.00 0.00 H new ATOM 42 N ARG A 4 -6.262 -7.007 0.527 1.00 0.00 N ATOM 43 CA ARG A 4 -5.163 -7.670 1.219 1.00 0.00 C ATOM 44 C ARG A 4 -3.848 -6.937 0.984 1.00 0.00 C ATOM 45 O ARG A 4 -3.525 -6.561 -0.143 1.00 0.00 O ATOM 46 CB ARG A 4 -5.040 -9.123 0.756 1.00 0.00 C ATOM 47 CG ARG A 4 -6.205 -9.997 1.190 1.00 0.00 C ATOM 48 CD ARG A 4 -6.318 -10.061 2.704 1.00 0.00 C ATOM 49 NE ARG A 4 -7.398 -10.946 3.136 1.00 0.00 N ATOM 50 CZ ARG A 4 -7.255 -12.255 3.335 1.00 0.00 C ATOM 51 NH1 ARG A 4 -6.081 -12.842 3.138 1.00 0.00 N ATOM 52 NH2 ARG A 4 -8.291 -12.981 3.731 1.00 0.00 N ATOM 0 H ARG A 4 -6.008 -6.600 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.381 -7.654 2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.965 -9.145 -0.331 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.114 -9.544 1.148 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.132 -9.605 0.771 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.075 -11.003 0.791 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.374 -10.409 3.123 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.491 -9.059 3.097 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.318 -10.536 3.295 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.280 -12.290 2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.980 -13.845 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.197 -12.537 3.883 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.183 -13.984 3.884 1.00 0.00 H new ATOM 66 N GLN A 5 -3.093 -6.740 2.058 1.00 0.00 N ATOM 67 CA GLN A 5 -1.810 -6.050 1.978 1.00 0.00 C ATOM 68 C GLN A 5 -0.654 -7.045 1.965 1.00 0.00 C ATOM 69 O GLN A 5 -0.863 -8.258 1.994 1.00 0.00 O ATOM 70 CB GLN A 5 -1.654 -5.085 3.153 1.00 0.00 C ATOM 71 CG GLN A 5 -1.688 -5.772 4.510 1.00 0.00 C ATOM 72 CD GLN A 5 -1.540 -4.797 5.660 1.00 0.00 C ATOM 73 OE1 GLN A 5 -1.945 -3.638 5.565 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.956 -5.262 6.759 1.00 0.00 N ATOM 0 H GLN A 5 -3.347 -7.049 2.996 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.788 -5.485 1.046 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.711 -4.548 3.050 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.450 -4.342 3.111 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.628 -6.313 4.616 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.888 -6.511 4.559 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.635 -6.229 6.796 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.829 -4.652 7.566 1.00 0.00 H new ATOM 83 N TRP A 6 0.567 -6.520 1.924 1.00 0.00 N ATOM 84 CA TRP A 6 1.760 -7.358 1.911 1.00 0.00 C ATOM 85 C TRP A 6 3.013 -6.503 2.125 1.00 0.00 C ATOM 86 O TRP A 6 2.946 -5.447 2.753 1.00 0.00 O ATOM 87 CB TRP A 6 1.837 -8.141 0.593 1.00 0.00 C ATOM 88 CG TRP A 6 2.198 -7.299 -0.593 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.452 -6.300 -1.146 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.392 -7.393 -1.379 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.110 -5.764 -2.226 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.303 -6.417 -2.390 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.527 -8.206 -1.325 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.307 -6.233 -3.338 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.523 -8.022 -2.267 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.407 -7.042 -3.262 1.00 0.00 C ATOM 0 H TRP A 6 0.756 -5.518 1.899 1.00 0.00 H new ATOM 0 HA TRP A 6 1.703 -8.076 2.729 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.573 -8.938 0.698 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.874 -8.618 0.408 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.486 -5.978 -0.787 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.766 -5.003 -2.811 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.625 -8.964 -0.562 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.220 -5.478 -4.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.405 -8.644 -2.235 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.202 -6.923 -3.983 1.00 0.00 H new ATOM 107 N SER A 7 4.155 -6.955 1.606 1.00 0.00 N ATOM 108 CA SER A 7 5.407 -6.220 1.760 1.00 0.00 C ATOM 109 C SER A 7 5.635 -5.247 0.606 1.00 0.00 C ATOM 110 O SER A 7 6.775 -4.908 0.290 1.00 0.00 O ATOM 111 CB SER A 7 6.581 -7.197 1.854 1.00 0.00 C ATOM 112 OG SER A 7 6.433 -8.070 2.961 1.00 0.00 O ATOM 0 H SER A 7 4.237 -7.824 1.077 1.00 0.00 H new ATOM 0 HA SER A 7 5.339 -5.640 2.680 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.648 -7.779 0.935 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.514 -6.641 1.948 1.00 0.00 H new ATOM 0 HG SER A 7 7.195 -8.685 2.997 1.00 0.00 H new ATOM 118 N GLY A 8 4.550 -4.793 -0.016 1.00 0.00 N ATOM 119 CA GLY A 8 4.670 -3.862 -1.123 1.00 0.00 C ATOM 120 C GLY A 8 4.479 -2.420 -0.694 1.00 0.00 C ATOM 121 O GLY A 8 3.921 -1.614 -1.437 1.00 0.00 O ATOM 0 H GLY A 8 3.594 -5.052 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.652 -3.974 -1.582 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.932 -4.112 -1.885 1.00 0.00 H new ATOM 125 N TYR A 9 4.940 -2.095 0.509 1.00 0.00 N ATOM 126 CA TYR A 9 4.815 -0.740 1.032 1.00 0.00 C ATOM 127 C TYR A 9 6.101 0.048 0.805 1.00 0.00 C ATOM 128 O TYR A 9 7.177 -0.365 1.239 1.00 0.00 O ATOM 129 CB TYR A 9 4.480 -0.773 2.524 1.00 0.00 C ATOM 130 CG TYR A 9 4.301 0.597 3.136 1.00 0.00 C ATOM 131 CD1 TYR A 9 3.069 1.239 3.103 1.00 0.00 C ATOM 132 CD2 TYR A 9 5.363 1.250 3.749 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.900 2.491 3.662 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.202 2.503 4.311 1.00 0.00 C ATOM 135 CZ TYR A 9 3.970 3.119 4.265 1.00 0.00 C ATOM 136 OH TYR A 9 3.807 4.365 4.823 1.00 0.00 O ATOM 0 H TYR A 9 5.403 -2.750 1.139 1.00 0.00 H new ATOM 0 HA TYR A 9 4.005 -0.244 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.566 -1.349 2.670 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.275 -1.297 3.054 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.229 0.751 2.632 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.330 0.771 3.787 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.935 2.975 3.627 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.038 2.997 4.784 1.00 0.00 H new ATOM 0 HH TYR A 9 4.657 4.665 5.207 1.00 0.00 H new ATOM 146 N ASP A 10 5.983 1.181 0.121 1.00 0.00 N ATOM 147 CA ASP A 10 7.137 2.029 -0.164 1.00 0.00 C ATOM 148 C ASP A 10 7.247 3.165 0.854 1.00 0.00 C ATOM 149 O ASP A 10 6.451 4.104 0.832 1.00 0.00 O ATOM 150 CB ASP A 10 7.033 2.605 -1.577 1.00 0.00 C ATOM 151 CG ASP A 10 8.241 3.442 -1.951 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.218 2.872 -2.480 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.208 4.669 -1.716 1.00 0.00 O ATOM 0 H ASP A 10 5.100 1.534 -0.247 1.00 0.00 H new ATOM 0 HA ASP A 10 8.034 1.414 -0.092 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.924 1.789 -2.292 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.134 3.216 -1.652 1.00 0.00 H new ATOM 158 N PRO A 11 8.240 3.098 1.762 1.00 0.00 N ATOM 159 CA PRO A 11 8.443 4.130 2.781 1.00 0.00 C ATOM 160 C PRO A 11 8.952 5.430 2.173 1.00 0.00 C ATOM 161 O PRO A 11 8.620 6.520 2.638 1.00 0.00 O ATOM 162 CB PRO A 11 9.503 3.529 3.718 1.00 0.00 C ATOM 163 CG PRO A 11 9.674 2.106 3.299 1.00 0.00 C ATOM 164 CD PRO A 11 9.239 2.026 1.865 1.00 0.00 C ATOM 0 HA PRO A 11 7.514 4.384 3.291 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.444 4.073 3.640 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.183 3.592 4.758 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.712 1.792 3.407 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.074 1.444 3.923 1.00 0.00 H new ATOM 0 HD2 PRO A 11 10.073 2.184 1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 11 8.812 1.052 1.627 1.00 0.00 H new ATOM 172 N ARG A 12 9.765 5.302 1.129 1.00 0.00 N ATOM 173 CA ARG A 12 10.328 6.462 0.447 1.00 0.00 C ATOM 174 C ARG A 12 9.231 7.433 0.019 1.00 0.00 C ATOM 175 O ARG A 12 9.455 8.640 -0.059 1.00 0.00 O ATOM 176 CB ARG A 12 11.136 6.017 -0.774 1.00 0.00 C ATOM 177 CG ARG A 12 12.300 5.102 -0.431 1.00 0.00 C ATOM 178 CD ARG A 12 13.057 4.673 -1.678 1.00 0.00 C ATOM 179 NE ARG A 12 12.207 3.934 -2.608 1.00 0.00 N ATOM 180 CZ ARG A 12 12.650 3.371 -3.729 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.933 3.459 -4.063 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.810 2.715 -4.520 1.00 0.00 N ATOM 0 H ARG A 12 10.049 4.405 0.736 1.00 0.00 H new ATOM 0 HA ARG A 12 10.988 6.977 1.146 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.473 5.503 -1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.517 6.899 -1.289 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.979 5.615 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.929 4.221 0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.461 5.554 -2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.906 4.052 -1.391 1.00 0.00 H new ATOM 0 HE ARG A 12 11.216 3.844 -2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.584 3.960 -3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.267 3.025 -4.924 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.824 2.642 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.150 2.284 -5.379 1.00 0.00 H new ATOM 196 N THR A 13 8.044 6.899 -0.260 1.00 0.00 N ATOM 197 CA THR A 13 6.918 7.726 -0.677 1.00 0.00 C ATOM 198 C THR A 13 5.682 7.468 0.179 1.00 0.00 C ATOM 199 O THR A 13 4.576 7.878 -0.170 1.00 0.00 O ATOM 200 CB THR A 13 6.563 7.488 -2.157 1.00 0.00 C ATOM 201 OG1 THR A 13 6.165 6.126 -2.353 1.00 0.00 O ATOM 202 CG2 THR A 13 7.750 7.808 -3.053 1.00 0.00 C ATOM 0 H THR A 13 7.839 5.901 -0.205 1.00 0.00 H new ATOM 0 HA THR A 13 7.230 8.762 -0.545 1.00 0.00 H new ATOM 0 HB THR A 13 5.737 8.148 -2.422 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.960 5.569 -2.488 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.478 7.633 -4.094 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.033 8.852 -2.923 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.591 7.168 -2.785 1.00 0.00 H new ATOM 210 N GLY A 14 5.881 6.793 1.304 1.00 0.00 N ATOM 211 CA GLY A 14 4.780 6.492 2.205 1.00 0.00 C ATOM 212 C GLY A 14 3.555 5.947 1.492 1.00 0.00 C ATOM 213 O GLY A 14 2.430 6.117 1.963 1.00 0.00 O ATOM 0 H GLY A 14 6.790 6.446 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.114 5.766 2.946 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.505 7.397 2.747 1.00 0.00 H new ATOM 217 N THR A 15 3.770 5.292 0.355 1.00 0.00 N ATOM 218 CA THR A 15 2.671 4.724 -0.416 1.00 0.00 C ATOM 219 C THR A 15 2.981 3.293 -0.841 1.00 0.00 C ATOM 220 O THR A 15 4.128 2.852 -0.783 1.00 0.00 O ATOM 221 CB THR A 15 2.365 5.565 -1.668 1.00 0.00 C ATOM 222 OG1 THR A 15 3.563 5.768 -2.429 1.00 0.00 O ATOM 223 CG2 THR A 15 1.766 6.909 -1.286 1.00 0.00 C ATOM 0 H THR A 15 4.693 5.142 -0.052 1.00 0.00 H new ATOM 0 HA THR A 15 1.796 4.727 0.234 1.00 0.00 H new ATOM 0 HB THR A 15 1.639 5.022 -2.273 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.323 5.878 -1.820 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.559 7.485 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.839 6.751 -0.735 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.471 7.457 -0.660 1.00 0.00 H new ATOM 231 N TRP A 16 1.948 2.572 -1.265 1.00 0.00 N ATOM 232 CA TRP A 16 2.108 1.191 -1.701 1.00 0.00 C ATOM 233 C TRP A 16 2.604 1.126 -3.141 1.00 0.00 C ATOM 234 O TRP A 16 2.830 2.156 -3.775 1.00 0.00 O ATOM 235 CB TRP A 16 0.784 0.438 -1.561 1.00 0.00 C ATOM 236 CG TRP A 16 0.339 0.286 -0.138 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.503 1.113 0.550 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.716 -0.752 0.773 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.672 0.652 1.833 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.066 -0.492 1.994 1.00 0.00 C ATOM 241 CE3 TRP A 16 1.541 -1.876 0.674 1.00 0.00 C ATOM 242 CZ2 TRP A 16 0.215 -1.316 3.107 1.00 0.00 C ATOM 243 CZ3 TRP A 16 1.688 -2.693 1.779 1.00 0.00 C ATOM 244 CH2 TRP A 16 1.027 -2.409 2.982 1.00 0.00 C ATOM 0 H TRP A 16 0.991 2.922 -1.316 1.00 0.00 H new ATOM 0 HA TRP A 16 2.855 0.717 -1.065 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.012 0.965 -2.122 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.886 -0.550 -2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.968 2.000 0.145 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.252 1.090 2.549 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.054 -2.102 -0.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.293 -1.099 4.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 2.323 -3.565 1.715 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.162 -3.067 3.828 1.00 0.00 H new ATOM 255 N ARG A 17 2.770 -0.090 -3.653 1.00 0.00 N ATOM 256 CA ARG A 17 3.248 -0.283 -5.019 1.00 0.00 C ATOM 257 C ARG A 17 2.171 0.075 -6.041 1.00 0.00 C ATOM 258 O ARG A 17 2.168 1.178 -6.587 1.00 0.00 O ATOM 259 CB ARG A 17 3.717 -1.727 -5.218 1.00 0.00 C ATOM 260 CG ARG A 17 5.009 -2.053 -4.486 1.00 0.00 C ATOM 261 CD ARG A 17 6.178 -1.247 -5.030 1.00 0.00 C ATOM 262 NE ARG A 17 7.431 -1.579 -4.358 1.00 0.00 N ATOM 263 CZ ARG A 17 8.627 -1.158 -4.766 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.735 -0.391 -5.845 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.717 -1.506 -4.097 1.00 0.00 N ATOM 0 H ARG A 17 2.581 -0.954 -3.145 1.00 0.00 H new ATOM 0 HA ARG A 17 4.093 0.387 -5.178 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.935 -2.405 -4.876 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.856 -1.912 -6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.888 -1.847 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.224 -3.117 -4.582 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.280 -1.432 -6.099 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.973 -0.183 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 17 7.388 -2.168 -3.527 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.900 -0.122 -6.365 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.653 -0.071 -6.153 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.640 -2.097 -3.269 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.632 -1.183 -4.410 1.00 0.00 H new ATOM 279 N SER A 18 1.259 -0.857 -6.299 1.00 0.00 N ATOM 280 CA SER A 18 0.186 -0.628 -7.260 1.00 0.00 C ATOM 281 C SER A 18 -0.855 -1.741 -7.201 1.00 0.00 C ATOM 282 O SER A 18 -2.057 -1.482 -7.248 1.00 0.00 O ATOM 283 CB SER A 18 0.756 -0.524 -8.675 1.00 0.00 C ATOM 284 OG SER A 18 -0.272 -0.302 -9.626 1.00 0.00 O ATOM 0 H SER A 18 1.241 -1.776 -5.857 1.00 0.00 H new ATOM 0 HA SER A 18 -0.302 0.311 -6.999 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.479 0.291 -8.720 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.292 -1.440 -8.922 1.00 0.00 H new ATOM 0 HG SER A 18 0.120 -0.238 -10.522 1.00 0.00 H new ATOM 290 N SER A 19 -0.384 -2.982 -7.094 1.00 0.00 N ATOM 291 CA SER A 19 -1.274 -4.138 -7.033 1.00 0.00 C ATOM 292 C SER A 19 -2.337 -3.959 -5.952 1.00 0.00 C ATOM 293 O SER A 19 -3.499 -4.315 -6.146 1.00 0.00 O ATOM 294 CB SER A 19 -0.470 -5.412 -6.773 1.00 0.00 C ATOM 295 OG SER A 19 0.372 -5.263 -5.644 1.00 0.00 O ATOM 0 H SER A 19 0.609 -3.212 -7.048 1.00 0.00 H new ATOM 0 HA SER A 19 -1.779 -4.225 -7.995 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.150 -6.249 -6.615 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.132 -5.651 -7.650 1.00 0.00 H new ATOM 0 HG SER A 19 0.874 -6.092 -5.498 1.00 0.00 H new ATOM 301 N ILE A 20 -1.930 -3.410 -4.815 1.00 0.00 N ATOM 302 CA ILE A 20 -2.846 -3.179 -3.706 1.00 0.00 C ATOM 303 C ILE A 20 -3.257 -1.710 -3.645 1.00 0.00 C ATOM 304 O ILE A 20 -2.519 -0.832 -4.093 1.00 0.00 O ATOM 305 CB ILE A 20 -2.222 -3.597 -2.354 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.000 -5.112 -2.309 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.106 -3.161 -1.191 1.00 0.00 C ATOM 308 CD1 ILE A 20 -0.993 -5.612 -3.320 1.00 0.00 C ATOM 0 H ILE A 20 -0.970 -3.116 -4.636 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.728 -3.795 -3.883 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.257 -3.099 -2.260 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.667 -5.391 -1.310 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.952 -5.614 -2.480 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.647 -3.466 -0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.218 -2.077 -1.205 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.086 -3.628 -1.284 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.890 -6.693 -3.227 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.334 -5.365 -4.326 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.028 -5.139 -3.137 1.00 0.00 H new ATOM 320 N ALA A 21 -4.434 -1.451 -3.085 1.00 0.00 N ATOM 321 CA ALA A 21 -4.938 -0.088 -2.969 1.00 0.00 C ATOM 322 C ALA A 21 -3.958 0.796 -2.206 1.00 0.00 C ATOM 323 O ALA A 21 -3.831 0.695 -0.985 1.00 0.00 O ATOM 324 CB ALA A 21 -6.297 -0.083 -2.287 1.00 0.00 C ATOM 0 H ALA A 21 -5.055 -2.165 -2.705 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.048 0.319 -3.974 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.660 0.942 -2.208 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.001 -0.673 -2.874 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.205 -0.514 -1.290 1.00 0.00 H new ATOM 330 N TYR A 22 -3.265 1.660 -2.937 1.00 0.00 N ATOM 331 CA TYR A 22 -2.290 2.564 -2.339 1.00 0.00 C ATOM 332 C TYR A 22 -2.973 3.586 -1.437 1.00 0.00 C ATOM 333 O TYR A 22 -4.165 3.858 -1.580 1.00 0.00 O ATOM 334 CB TYR A 22 -1.494 3.283 -3.431 1.00 0.00 C ATOM 335 CG TYR A 22 -2.333 4.217 -4.274 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.122 3.733 -5.311 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.335 5.585 -4.033 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.888 4.586 -6.081 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.099 6.444 -4.800 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.874 5.941 -5.822 1.00 0.00 C ATOM 341 OH TYR A 22 -4.635 6.793 -6.587 1.00 0.00 O ATOM 0 H TYR A 22 -3.360 1.754 -3.948 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.608 1.970 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.687 3.851 -2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.029 2.540 -4.079 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.136 2.673 -5.518 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.729 5.984 -3.233 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.496 4.194 -6.883 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.089 7.505 -4.599 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.512 7.713 -6.273 1.00 0.00 H new ATOM 351 N GLY A 23 -2.207 4.147 -0.508 1.00 0.00 N ATOM 352 CA GLY A 23 -2.751 5.136 0.403 1.00 0.00 C ATOM 353 C GLY A 23 -3.420 4.510 1.611 1.00 0.00 C ATOM 354 O GLY A 23 -4.642 4.561 1.747 1.00 0.00 O ATOM 0 H GLY A 23 -1.219 3.934 -0.370 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.951 5.796 0.737 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.474 5.755 -0.128 1.00 0.00 H new ATOM 358 N GLY A 24 -2.617 3.918 2.489 1.00 0.00 N ATOM 359 CA GLY A 24 -3.157 3.290 3.680 1.00 0.00 C ATOM 360 C GLY A 24 -3.400 1.806 3.494 1.00 0.00 C ATOM 361 O GLY A 24 -2.555 0.983 3.844 1.00 0.00 O ATOM 0 H GLY A 24 -1.603 3.862 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.468 3.441 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.094 3.777 3.951 1.00 0.00 H new ATOM 365 N GLY A 25 -4.559 1.463 2.941 1.00 0.00 N ATOM 366 CA GLY A 25 -4.890 0.067 2.719 1.00 0.00 C ATOM 367 C GLY A 25 -5.802 -0.492 3.793 1.00 0.00 C ATOM 368 O GLY A 25 -5.718 -1.706 4.070 1.00 0.00 O ATOM 369 OXT GLY A 25 -6.600 0.286 4.357 1.00 0.00 O ATOM 0 H GLY A 25 -5.274 2.126 2.643 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -5.372 -0.039 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.972 -0.520 2.685 1.00 0.00 H new