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 -62:sc= 1.69 USER MOD Set 1.2: A 15 THR OG1 : rot -86:sc= 0.431 USER MOD Single : A 5 GLN : amide:sc= -0.223 K(o=-0.22,f=-9.6!) 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= -0.181 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 -9.165 -6.826 -0.136 1.00 0.00 N ATOM 27 CA VAL A 3 -8.209 -7.421 -1.063 1.00 0.00 C ATOM 28 C VAL A 3 -7.046 -8.063 -0.311 1.00 0.00 C ATOM 29 O VAL A 3 -7.035 -8.101 0.919 1.00 0.00 O ATOM 30 CB VAL A 3 -7.661 -6.373 -2.052 1.00 0.00 C ATOM 31 CG1 VAL A 3 -8.798 -5.724 -2.826 1.00 0.00 C ATOM 32 CG2 VAL A 3 -6.835 -5.322 -1.323 1.00 0.00 C ATOM 0 HA VAL A 3 -8.741 -8.190 -1.624 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.009 -6.881 -2.763 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.392 -4.987 -3.519 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.340 -6.487 -3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.478 -5.232 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.459 -4.593 -2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.458 -4.817 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.996 -5.803 -0.820 1.00 0.00 H new ATOM 42 N ARG A 4 -6.067 -8.563 -1.059 1.00 0.00 N ATOM 43 CA ARG A 4 -4.900 -9.200 -0.462 1.00 0.00 C ATOM 44 C ARG A 4 -3.820 -8.171 -0.146 1.00 0.00 C ATOM 45 O ARG A 4 -3.412 -7.399 -1.013 1.00 0.00 O ATOM 46 CB ARG A 4 -4.341 -10.269 -1.401 1.00 0.00 C ATOM 47 CG ARG A 4 -3.880 -9.720 -2.742 1.00 0.00 C ATOM 48 CD ARG A 4 -3.331 -10.820 -3.635 1.00 0.00 C ATOM 49 NE ARG A 4 -2.177 -11.488 -3.036 1.00 0.00 N ATOM 50 CZ ARG A 4 -1.499 -12.468 -3.629 1.00 0.00 C ATOM 51 NH1 ARG A 4 -1.854 -12.897 -4.833 1.00 0.00 N ATOM 52 NH2 ARG A 4 -0.462 -13.021 -3.015 1.00 0.00 N ATOM 0 H ARG A 4 -6.059 -8.539 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.212 -9.671 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.502 -10.766 -0.914 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.106 -11.027 -1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.715 -9.227 -3.241 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.112 -8.963 -2.582 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.114 -11.553 -3.829 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -3.045 -10.396 -4.598 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.874 -11.186 -2.110 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.651 -12.475 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -1.330 -13.648 -5.282 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.184 -12.695 -2.089 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.058 -13.772 -3.469 1.00 0.00 H new ATOM 66 N GLN A 5 -3.361 -8.164 1.100 1.00 0.00 N ATOM 67 CA GLN A 5 -2.327 -7.227 1.527 1.00 0.00 C ATOM 68 C GLN A 5 -0.960 -7.903 1.553 1.00 0.00 C ATOM 69 O GLN A 5 -0.861 -9.129 1.493 1.00 0.00 O ATOM 70 CB GLN A 5 -2.653 -6.656 2.910 1.00 0.00 C ATOM 71 CG GLN A 5 -2.644 -7.693 4.023 1.00 0.00 C ATOM 72 CD GLN A 5 -3.975 -8.407 4.175 1.00 0.00 C ATOM 73 OE1 GLN A 5 -4.721 -8.570 3.210 1.00 0.00 O ATOM 74 NE2 GLN A 5 -4.278 -8.839 5.393 1.00 0.00 N ATOM 0 H GLN A 5 -3.687 -8.795 1.832 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.298 -6.409 0.807 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.931 -5.875 3.149 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.635 -6.183 2.875 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.864 -8.428 3.822 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.389 -7.206 4.964 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.630 -8.683 6.165 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.158 -9.327 5.557 1.00 0.00 H new ATOM 83 N TRP A 6 0.091 -7.095 1.645 1.00 0.00 N ATOM 84 CA TRP A 6 1.452 -7.614 1.679 1.00 0.00 C ATOM 85 C TRP A 6 2.442 -6.505 2.032 1.00 0.00 C ATOM 86 O TRP A 6 2.048 -5.437 2.502 1.00 0.00 O ATOM 87 CB TRP A 6 1.808 -8.246 0.328 1.00 0.00 C ATOM 88 CG TRP A 6 1.963 -7.249 -0.779 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.141 -6.195 -1.052 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.001 -7.215 -1.763 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.605 -5.505 -2.147 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.746 -6.113 -2.601 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.124 -8.009 -2.017 1.00 0.00 C ATOM 94 CZ2 TRP A 6 3.573 -5.786 -3.674 1.00 0.00 C ATOM 95 CZ3 TRP A 6 4.943 -7.683 -3.083 1.00 0.00 C ATOM 96 CH2 TRP A 6 4.663 -6.579 -3.899 1.00 0.00 C ATOM 0 H TRP A 6 0.026 -6.078 1.697 1.00 0.00 H new ATOM 0 HA TRP A 6 1.514 -8.382 2.450 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.736 -8.807 0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.032 -8.961 0.055 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.255 -5.940 -0.490 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.171 -4.677 -2.554 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.348 -8.861 -1.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.360 -4.936 -4.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 5.812 -8.289 -3.290 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.322 -6.350 -4.723 1.00 0.00 H new ATOM 107 N SER A 7 3.726 -6.760 1.804 1.00 0.00 N ATOM 108 CA SER A 7 4.766 -5.781 2.104 1.00 0.00 C ATOM 109 C SER A 7 5.057 -4.898 0.891 1.00 0.00 C ATOM 110 O SER A 7 6.216 -4.613 0.584 1.00 0.00 O ATOM 111 CB SER A 7 6.045 -6.492 2.550 1.00 0.00 C ATOM 112 OG SER A 7 6.527 -7.358 1.536 1.00 0.00 O ATOM 0 H SER A 7 4.072 -7.636 1.413 1.00 0.00 H new ATOM 0 HA SER A 7 4.407 -5.144 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.809 -5.754 2.796 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.850 -7.063 3.458 1.00 0.00 H new ATOM 0 HG SER A 7 7.346 -7.799 1.845 1.00 0.00 H new ATOM 118 N GLY A 8 4.003 -4.461 0.212 1.00 0.00 N ATOM 119 CA GLY A 8 4.172 -3.615 -0.955 1.00 0.00 C ATOM 120 C GLY A 8 4.004 -2.143 -0.635 1.00 0.00 C ATOM 121 O GLY A 8 3.579 -1.361 -1.485 1.00 0.00 O ATOM 0 H GLY A 8 3.035 -4.677 0.448 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.162 -3.780 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.447 -3.903 -1.716 1.00 0.00 H new ATOM 125 N TYR A 9 4.340 -1.765 0.594 1.00 0.00 N ATOM 126 CA TYR A 9 4.225 -0.377 1.025 1.00 0.00 C ATOM 127 C TYR A 9 5.580 0.322 0.978 1.00 0.00 C ATOM 128 O TYR A 9 6.589 -0.226 1.419 1.00 0.00 O ATOM 129 CB TYR A 9 3.647 -0.307 2.442 1.00 0.00 C ATOM 130 CG TYR A 9 3.556 1.098 2.994 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.658 2.017 2.464 1.00 0.00 C ATOM 132 CD2 TYR A 9 4.368 1.507 4.045 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.571 3.301 2.967 1.00 0.00 C ATOM 134 CE2 TYR A 9 4.287 2.789 4.553 1.00 0.00 C ATOM 135 CZ TYR A 9 3.387 3.682 4.011 1.00 0.00 C ATOM 136 OH TYR A 9 3.304 4.960 4.513 1.00 0.00 O ATOM 0 H TYR A 9 4.694 -2.401 1.309 1.00 0.00 H new ATOM 0 HA TYR A 9 3.550 0.136 0.340 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.652 -0.752 2.441 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.266 -0.910 3.107 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.018 1.723 1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.074 0.811 4.472 1.00 0.00 H new ATOM 0 HE1 TYR A 9 1.867 4.003 2.544 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.925 3.090 5.370 1.00 0.00 H new ATOM 0 HH TYR A 9 3.946 5.066 5.246 1.00 0.00 H new ATOM 146 N ASP A 10 5.593 1.537 0.440 1.00 0.00 N ATOM 147 CA ASP A 10 6.822 2.316 0.337 1.00 0.00 C ATOM 148 C ASP A 10 6.733 3.586 1.179 1.00 0.00 C ATOM 149 O ASP A 10 6.229 4.610 0.716 1.00 0.00 O ATOM 150 CB ASP A 10 7.101 2.678 -1.123 1.00 0.00 C ATOM 151 CG ASP A 10 8.404 3.438 -1.291 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.452 2.784 -1.479 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.375 4.685 -1.236 1.00 0.00 O ATOM 0 H ASP A 10 4.766 2.004 0.068 1.00 0.00 H new ATOM 0 HA ASP A 10 7.642 1.706 0.716 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.135 1.767 -1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.279 3.281 -1.509 1.00 0.00 H new ATOM 158 N PRO A 11 7.215 3.535 2.434 1.00 0.00 N ATOM 159 CA PRO A 11 7.185 4.692 3.335 1.00 0.00 C ATOM 160 C PRO A 11 8.089 5.823 2.856 1.00 0.00 C ATOM 161 O PRO A 11 7.906 6.980 3.235 1.00 0.00 O ATOM 162 CB PRO A 11 7.693 4.127 4.664 1.00 0.00 C ATOM 163 CG PRO A 11 8.473 2.913 4.304 1.00 0.00 C ATOM 164 CD PRO A 11 7.826 2.352 3.071 1.00 0.00 C ATOM 0 HA PRO A 11 6.189 5.131 3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.315 4.853 5.187 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.865 3.879 5.328 1.00 0.00 H new ATOM 0 HG2 PRO A 11 9.517 3.162 4.117 1.00 0.00 H new ATOM 0 HG3 PRO A 11 8.459 2.186 5.116 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.556 1.875 2.416 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.079 1.598 3.318 1.00 0.00 H new ATOM 172 N ARG A 12 9.066 5.483 2.020 1.00 0.00 N ATOM 173 CA ARG A 12 9.995 6.472 1.489 1.00 0.00 C ATOM 174 C ARG A 12 9.258 7.539 0.688 1.00 0.00 C ATOM 175 O ARG A 12 9.679 8.695 0.640 1.00 0.00 O ATOM 176 CB ARG A 12 11.050 5.794 0.612 1.00 0.00 C ATOM 177 CG ARG A 12 11.891 4.770 1.356 1.00 0.00 C ATOM 178 CD ARG A 12 12.946 4.152 0.450 1.00 0.00 C ATOM 179 NE ARG A 12 12.351 3.465 -0.694 1.00 0.00 N ATOM 180 CZ ARG A 12 13.056 2.841 -1.633 1.00 0.00 C ATOM 181 NH1 ARG A 12 14.383 2.815 -1.568 1.00 0.00 N ATOM 182 NH2 ARG A 12 12.437 2.242 -2.640 1.00 0.00 N ATOM 0 H ARG A 12 9.234 4.530 1.697 1.00 0.00 H new ATOM 0 HA ARG A 12 10.490 6.956 2.331 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.554 5.305 -0.226 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.707 6.556 0.193 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.375 5.246 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.246 3.986 1.752 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.620 4.931 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.548 3.447 1.023 1.00 0.00 H new ATOM 0 HE ARG A 12 11.334 3.464 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.865 3.275 -0.796 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.920 2.335 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.419 2.259 -2.695 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.979 1.764 -3.360 1.00 0.00 H new ATOM 196 N THR A 13 8.154 7.146 0.060 1.00 0.00 N ATOM 197 CA THR A 13 7.360 8.074 -0.738 1.00 0.00 C ATOM 198 C THR A 13 5.871 7.935 -0.442 1.00 0.00 C ATOM 199 O THR A 13 5.030 8.378 -1.223 1.00 0.00 O ATOM 200 CB THR A 13 7.595 7.863 -2.245 1.00 0.00 C ATOM 201 OG1 THR A 13 7.163 6.553 -2.629 1.00 0.00 O ATOM 202 CG2 THR A 13 9.065 8.039 -2.593 1.00 0.00 C ATOM 0 H THR A 13 7.790 6.194 0.088 1.00 0.00 H new ATOM 0 HA THR A 13 7.685 9.077 -0.462 1.00 0.00 H new ATOM 0 HB THR A 13 7.017 8.610 -2.789 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.691 5.881 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.207 7.885 -3.663 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.384 9.046 -2.326 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.659 7.312 -2.040 1.00 0.00 H new ATOM 210 N GLY A 14 5.554 7.326 0.695 1.00 0.00 N ATOM 211 CA GLY A 14 4.166 7.137 1.085 1.00 0.00 C ATOM 212 C GLY A 14 3.294 6.626 -0.049 1.00 0.00 C ATOM 213 O GLY A 14 2.323 7.278 -0.434 1.00 0.00 O ATOM 0 H GLY A 14 6.236 6.958 1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.121 6.433 1.916 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.764 8.083 1.447 1.00 0.00 H new ATOM 217 N THR A 15 3.638 5.458 -0.584 1.00 0.00 N ATOM 218 CA THR A 15 2.876 4.867 -1.679 1.00 0.00 C ATOM 219 C THR A 15 3.019 3.349 -1.699 1.00 0.00 C ATOM 220 O THR A 15 3.952 2.795 -1.120 1.00 0.00 O ATOM 221 CB THR A 15 3.321 5.429 -3.043 1.00 0.00 C ATOM 222 OG1 THR A 15 4.738 5.295 -3.189 1.00 0.00 O ATOM 223 CG2 THR A 15 2.925 6.891 -3.183 1.00 0.00 C ATOM 0 H THR A 15 4.437 4.903 -0.278 1.00 0.00 H new ATOM 0 HA THR A 15 1.831 5.128 -1.508 1.00 0.00 H new ATOM 0 HB THR A 15 2.821 4.859 -3.826 1.00 0.00 H new ATOM 0 HG1 THR A 15 5.183 6.072 -2.791 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.250 7.265 -4.154 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.842 6.984 -3.103 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.399 7.474 -2.393 1.00 0.00 H new ATOM 231 N TRP A 16 2.084 2.685 -2.373 1.00 0.00 N ATOM 232 CA TRP A 16 2.101 1.231 -2.477 1.00 0.00 C ATOM 233 C TRP A 16 2.600 0.788 -3.849 1.00 0.00 C ATOM 234 O TRP A 16 2.541 1.547 -4.817 1.00 0.00 O ATOM 235 CB TRP A 16 0.704 0.664 -2.220 1.00 0.00 C ATOM 236 CG TRP A 16 0.385 0.502 -0.764 1.00 0.00 C ATOM 237 CD1 TRP A 16 0.053 1.489 0.119 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.367 -0.724 -0.022 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.169 0.953 1.364 1.00 0.00 N ATOM 240 CE2 TRP A 16 0.018 -0.403 1.303 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.611 -2.060 -0.350 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.093 -1.371 2.300 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.501 -3.020 0.638 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.151 -2.670 1.950 1.00 0.00 C ATOM 0 H TRP A 16 1.305 3.132 -2.855 1.00 0.00 H new ATOM 0 HA TRP A 16 2.786 0.846 -1.721 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.036 1.322 -2.675 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.617 -0.304 -2.713 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.024 2.538 -0.126 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.430 1.479 2.198 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.881 -2.338 -1.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.362 -1.105 3.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 0.687 -4.056 0.396 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.072 -3.443 2.700 1.00 0.00 H new ATOM 255 N ARG A 17 3.093 -0.444 -3.926 1.00 0.00 N ATOM 256 CA ARG A 17 3.606 -0.989 -5.177 1.00 0.00 C ATOM 257 C ARG A 17 2.500 -1.671 -5.975 1.00 0.00 C ATOM 258 O ARG A 17 2.040 -1.151 -6.992 1.00 0.00 O ATOM 259 CB ARG A 17 4.735 -1.983 -4.902 1.00 0.00 C ATOM 260 CG ARG A 17 6.008 -1.330 -4.390 1.00 0.00 C ATOM 261 CD ARG A 17 6.592 -0.379 -5.421 1.00 0.00 C ATOM 262 NE ARG A 17 7.857 0.204 -4.977 1.00 0.00 N ATOM 263 CZ ARG A 17 7.959 1.373 -4.346 1.00 0.00 C ATOM 264 NH1 ARG A 17 6.875 2.093 -4.076 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.152 1.827 -3.986 1.00 0.00 N ATOM 0 H ARG A 17 3.148 -1.085 -3.134 1.00 0.00 H new ATOM 0 HA ARG A 17 3.995 -0.159 -5.767 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.393 -2.716 -4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.959 -2.528 -5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.796 -0.786 -3.469 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.741 -2.099 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.749 -0.913 -6.358 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.877 0.418 -5.624 1.00 0.00 H new ATOM 0 HE ARG A 17 8.715 -0.316 -5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.954 1.752 -4.352 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.964 2.987 -3.592 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.989 1.282 -4.192 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.233 2.722 -3.503 1.00 0.00 H new ATOM 279 N SER A 18 2.080 -2.839 -5.503 1.00 0.00 N ATOM 280 CA SER A 18 1.030 -3.604 -6.167 1.00 0.00 C ATOM 281 C SER A 18 -0.211 -2.749 -6.405 1.00 0.00 C ATOM 282 O SER A 18 -0.235 -1.564 -6.070 1.00 0.00 O ATOM 283 CB SER A 18 0.663 -4.834 -5.335 1.00 0.00 C ATOM 284 OG SER A 18 -0.357 -5.590 -5.964 1.00 0.00 O ATOM 0 H SER A 18 2.451 -3.278 -4.661 1.00 0.00 H new ATOM 0 HA SER A 18 1.413 -3.926 -7.135 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.546 -5.457 -5.192 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.330 -4.521 -4.345 1.00 0.00 H new ATOM 0 HG SER A 18 -0.572 -6.371 -5.413 1.00 0.00 H new ATOM 290 N SER A 19 -1.242 -3.359 -6.982 1.00 0.00 N ATOM 291 CA SER A 19 -2.488 -2.656 -7.266 1.00 0.00 C ATOM 292 C SER A 19 -3.316 -2.448 -5.997 1.00 0.00 C ATOM 293 O SER A 19 -4.354 -1.787 -6.030 1.00 0.00 O ATOM 294 CB SER A 19 -3.307 -3.429 -8.301 1.00 0.00 C ATOM 295 OG SER A 19 -3.621 -4.730 -7.833 1.00 0.00 O ATOM 0 H SER A 19 -1.239 -4.340 -7.262 1.00 0.00 H new ATOM 0 HA SER A 19 -2.232 -1.675 -7.667 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.226 -2.886 -8.521 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.747 -3.500 -9.234 1.00 0.00 H new ATOM 0 HG SER A 19 -4.146 -5.204 -8.511 1.00 0.00 H new ATOM 301 N ILE A 20 -2.855 -3.011 -4.882 1.00 0.00 N ATOM 302 CA ILE A 20 -3.561 -2.877 -3.613 1.00 0.00 C ATOM 303 C ILE A 20 -3.738 -1.407 -3.244 1.00 0.00 C ATOM 304 O ILE A 20 -3.025 -0.543 -3.752 1.00 0.00 O ATOM 305 CB ILE A 20 -2.812 -3.603 -2.476 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.542 -5.058 -2.862 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.607 -3.537 -1.180 1.00 0.00 C ATOM 308 CD1 ILE A 20 -3.793 -5.831 -3.219 1.00 0.00 C ATOM 0 H ILE A 20 -1.998 -3.562 -4.833 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.541 -3.337 -3.738 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.858 -3.101 -2.318 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.857 -5.079 -3.710 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.040 -5.558 -2.034 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.061 -4.055 -0.391 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.754 -2.495 -0.896 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.577 -4.014 -1.323 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.526 -6.854 -3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.471 -5.841 -2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.285 -5.355 -4.067 1.00 0.00 H new ATOM 320 N ALA A 21 -4.696 -1.129 -2.361 1.00 0.00 N ATOM 321 CA ALA A 21 -4.965 0.240 -1.927 1.00 0.00 C ATOM 322 C ALA A 21 -3.673 0.984 -1.599 1.00 0.00 C ATOM 323 O ALA A 21 -2.875 0.532 -0.779 1.00 0.00 O ATOM 324 CB ALA A 21 -5.894 0.240 -0.724 1.00 0.00 C ATOM 0 H ALA A 21 -5.298 -1.833 -1.933 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.452 0.762 -2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.085 1.267 -0.412 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.836 -0.239 -0.991 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.428 -0.307 0.095 1.00 0.00 H new ATOM 330 N TYR A 22 -3.479 2.126 -2.247 1.00 0.00 N ATOM 331 CA TYR A 22 -2.283 2.933 -2.033 1.00 0.00 C ATOM 332 C TYR A 22 -2.550 4.048 -1.028 1.00 0.00 C ATOM 333 O TYR A 22 -3.700 4.368 -0.729 1.00 0.00 O ATOM 334 CB TYR A 22 -1.803 3.529 -3.358 1.00 0.00 C ATOM 335 CG TYR A 22 -2.773 4.515 -3.970 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.887 4.077 -4.676 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.574 5.884 -3.843 1.00 0.00 C ATOM 338 CE1 TYR A 22 -4.774 4.975 -5.238 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.457 6.789 -4.402 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.556 6.330 -5.099 1.00 0.00 C ATOM 341 OH TYR A 22 -5.437 7.226 -5.656 1.00 0.00 O ATOM 0 H TYR A 22 -4.134 2.515 -2.925 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.505 2.285 -1.629 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.847 4.027 -3.197 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.626 2.720 -4.067 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.062 3.017 -4.787 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.715 6.247 -3.298 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.635 4.618 -5.784 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.288 7.850 -4.294 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.139 8.140 -5.465 1.00 0.00 H new ATOM 351 N GLY A 23 -1.476 4.638 -0.511 1.00 0.00 N ATOM 352 CA GLY A 23 -1.614 5.713 0.454 1.00 0.00 C ATOM 353 C GLY A 23 -1.117 5.326 1.832 1.00 0.00 C ATOM 354 O GLY A 23 -0.108 5.850 2.306 1.00 0.00 O ATOM 0 H GLY A 23 -0.514 4.391 -0.743 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.061 6.584 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.662 6.006 0.519 1.00 0.00 H new ATOM 358 N GLY A 24 -1.826 4.406 2.478 1.00 0.00 N ATOM 359 CA GLY A 24 -1.437 3.966 3.805 1.00 0.00 C ATOM 360 C GLY A 24 -1.705 2.491 4.031 1.00 0.00 C ATOM 361 O GLY A 24 -0.859 1.774 4.566 1.00 0.00 O ATOM 0 H GLY A 24 -2.663 3.957 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -0.376 4.166 3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.979 4.548 4.550 1.00 0.00 H new ATOM 365 N GLY A 25 -2.884 2.038 3.621 1.00 0.00 N ATOM 366 CA GLY A 25 -3.240 0.641 3.788 1.00 0.00 C ATOM 367 C GLY A 25 -3.360 0.244 5.247 1.00 0.00 C ATOM 368 O GLY A 25 -2.653 0.842 6.085 1.00 0.00 O ATOM 369 OXT GLY A 25 -4.159 -0.667 5.551 1.00 0.00 O ATOM 0 H GLY A 25 -3.600 2.613 3.176 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.186 0.447 3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.488 0.017 3.305 1.00 0.00 H new