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 Single : A 5 GLN : amide:sc= -0.59 K(o=-0.59,f=-1.2) 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 13 THR OG1 : rot -39:sc= 1.17 USER MOD Single : A 15 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 18 SER OG : rot 180:sc= 0 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 -8.595 -6.123 -1.020 1.00 0.00 N ATOM 27 CA VAL A 3 -7.619 -7.150 -1.367 1.00 0.00 C ATOM 28 C VAL A 3 -6.715 -7.468 -0.178 1.00 0.00 C ATOM 29 O VAL A 3 -6.914 -6.946 0.920 1.00 0.00 O ATOM 30 CB VAL A 3 -6.756 -6.716 -2.570 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.631 -6.447 -3.784 1.00 0.00 C ATOM 32 CG2 VAL A 3 -5.928 -5.488 -2.221 1.00 0.00 C ATOM 0 HA VAL A 3 -8.175 -8.047 -1.640 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.072 -7.529 -2.814 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.005 -6.142 -4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -8.176 -7.354 -4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.340 -5.652 -3.552 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.326 -5.198 -3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.591 -4.667 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.272 -5.718 -1.381 1.00 0.00 H new ATOM 42 N ARG A 4 -5.723 -8.325 -0.402 1.00 0.00 N ATOM 43 CA ARG A 4 -4.796 -8.712 0.655 1.00 0.00 C ATOM 44 C ARG A 4 -3.586 -7.786 0.692 1.00 0.00 C ATOM 45 O ARG A 4 -3.143 -7.284 -0.340 1.00 0.00 O ATOM 46 CB ARG A 4 -4.339 -10.158 0.456 1.00 0.00 C ATOM 47 CG ARG A 4 -5.482 -11.158 0.435 1.00 0.00 C ATOM 48 CD ARG A 4 -6.314 -11.072 1.703 1.00 0.00 C ATOM 49 NE ARG A 4 -5.535 -11.403 2.893 1.00 0.00 N ATOM 50 CZ ARG A 4 -6.055 -11.517 4.113 1.00 0.00 C ATOM 51 NH1 ARG A 4 -7.355 -11.329 4.308 1.00 0.00 N ATOM 52 NH2 ARG A 4 -5.274 -11.820 5.140 1.00 0.00 N ATOM 0 H ARG A 4 -5.541 -8.764 -1.305 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.320 -8.629 1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.786 -10.230 -0.481 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.648 -10.425 1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.116 -10.971 -0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -5.084 -12.167 0.327 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.719 -10.065 1.803 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.164 -11.751 1.626 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.533 -11.556 2.783 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.960 -11.096 3.521 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.748 -11.418 5.245 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.275 -11.966 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -5.672 -11.907 6.075 1.00 0.00 H new ATOM 66 N GLN A 5 -3.056 -7.565 1.892 1.00 0.00 N ATOM 67 CA GLN A 5 -1.896 -6.700 2.070 1.00 0.00 C ATOM 68 C GLN A 5 -0.617 -7.523 2.209 1.00 0.00 C ATOM 69 O GLN A 5 -0.653 -8.670 2.653 1.00 0.00 O ATOM 70 CB GLN A 5 -2.085 -5.814 3.304 1.00 0.00 C ATOM 71 CG GLN A 5 -0.908 -4.895 3.584 1.00 0.00 C ATOM 72 CD GLN A 5 -1.103 -4.066 4.838 1.00 0.00 C ATOM 73 OE1 GLN A 5 -1.640 -2.959 4.787 1.00 0.00 O ATOM 74 NE2 GLN A 5 -0.666 -4.597 5.973 1.00 0.00 N ATOM 0 H GLN A 5 -3.413 -7.974 2.756 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.803 -6.069 1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.983 -5.210 3.172 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.253 -6.449 4.174 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.001 -5.492 3.684 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.760 -4.231 2.733 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.227 -5.518 5.970 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.769 -4.085 6.849 1.00 0.00 H new ATOM 83 N TRP A 6 0.507 -6.928 1.826 1.00 0.00 N ATOM 84 CA TRP A 6 1.797 -7.604 1.910 1.00 0.00 C ATOM 85 C TRP A 6 2.919 -6.586 2.131 1.00 0.00 C ATOM 86 O TRP A 6 2.683 -5.505 2.672 1.00 0.00 O ATOM 87 CB TRP A 6 2.039 -8.427 0.637 1.00 0.00 C ATOM 88 CG TRP A 6 2.358 -7.598 -0.568 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.537 -6.700 -1.183 1.00 0.00 C ATOM 90 CD2 TRP A 6 3.583 -7.595 -1.310 1.00 0.00 C ATOM 91 NE1 TRP A 6 2.175 -6.137 -2.262 1.00 0.00 N ATOM 92 CE2 TRP A 6 3.433 -6.671 -2.360 1.00 0.00 C ATOM 93 CE3 TRP A 6 4.794 -8.284 -1.187 1.00 0.00 C ATOM 94 CZ2 TRP A 6 4.447 -6.417 -3.281 1.00 0.00 C ATOM 95 CZ3 TRP A 6 5.799 -8.031 -2.103 1.00 0.00 C ATOM 96 CH2 TRP A 6 5.620 -7.104 -3.137 1.00 0.00 C ATOM 0 H TRP A 6 0.551 -5.979 1.454 1.00 0.00 H new ATOM 0 HA TRP A 6 1.790 -8.284 2.762 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.859 -9.122 0.816 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.153 -9.027 0.429 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.531 -6.465 -0.868 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.777 -5.436 -2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 6 4.942 -9.000 -0.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.311 -5.703 -4.080 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 6.738 -8.558 -2.019 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.425 -6.928 -3.835 1.00 0.00 H new ATOM 107 N SER A 7 4.137 -6.929 1.716 1.00 0.00 N ATOM 108 CA SER A 7 5.280 -6.038 1.883 1.00 0.00 C ATOM 109 C SER A 7 5.477 -5.149 0.657 1.00 0.00 C ATOM 110 O SER A 7 6.608 -4.830 0.288 1.00 0.00 O ATOM 111 CB SER A 7 6.549 -6.851 2.142 1.00 0.00 C ATOM 112 OG SER A 7 6.419 -7.638 3.314 1.00 0.00 O ATOM 0 H SER A 7 4.356 -7.816 1.263 1.00 0.00 H new ATOM 0 HA SER A 7 5.079 -5.396 2.740 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.752 -7.496 1.287 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.401 -6.179 2.244 1.00 0.00 H new ATOM 0 HG SER A 7 7.242 -8.150 3.457 1.00 0.00 H new ATOM 118 N GLY A 8 4.375 -4.743 0.034 1.00 0.00 N ATOM 119 CA GLY A 8 4.459 -3.891 -1.139 1.00 0.00 C ATOM 120 C GLY A 8 4.289 -2.424 -0.802 1.00 0.00 C ATOM 121 O GLY A 8 3.814 -1.640 -1.625 1.00 0.00 O ATOM 0 H GLY A 8 3.427 -4.988 0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.424 -4.040 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.693 -4.187 -1.855 1.00 0.00 H new ATOM 125 N TYR A 9 4.676 -2.052 0.414 1.00 0.00 N ATOM 126 CA TYR A 9 4.567 -0.669 0.863 1.00 0.00 C ATOM 127 C TYR A 9 5.912 0.043 0.759 1.00 0.00 C ATOM 128 O TYR A 9 6.923 -0.441 1.266 1.00 0.00 O ATOM 129 CB TYR A 9 4.056 -0.623 2.306 1.00 0.00 C ATOM 130 CG TYR A 9 4.025 0.767 2.899 1.00 0.00 C ATOM 131 CD1 TYR A 9 2.993 1.649 2.603 1.00 0.00 C ATOM 132 CD2 TYR A 9 5.028 1.197 3.758 1.00 0.00 C ATOM 133 CE1 TYR A 9 2.963 2.920 3.144 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.005 2.466 4.305 1.00 0.00 C ATOM 135 CZ TYR A 9 3.971 3.324 3.995 1.00 0.00 C ATOM 136 OH TYR A 9 3.945 4.588 4.536 1.00 0.00 O ATOM 0 H TYR A 9 5.068 -2.690 1.107 1.00 0.00 H new ATOM 0 HA TYR A 9 3.856 -0.154 0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.051 -1.044 2.339 1.00 0.00 H new ATOM 0 HB3 TYR A 9 4.689 -1.258 2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.201 1.336 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 9 5.840 0.528 4.003 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.155 3.594 2.902 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.793 2.784 4.972 1.00 0.00 H new ATOM 0 HH TYR A 9 4.727 4.713 5.114 1.00 0.00 H new ATOM 146 N ASP A 10 5.916 1.197 0.098 1.00 0.00 N ATOM 147 CA ASP A 10 7.137 1.977 -0.071 1.00 0.00 C ATOM 148 C ASP A 10 7.168 3.164 0.893 1.00 0.00 C ATOM 149 O ASP A 10 6.665 4.243 0.575 1.00 0.00 O ATOM 150 CB ASP A 10 7.251 2.475 -1.512 1.00 0.00 C ATOM 151 CG ASP A 10 8.616 3.057 -1.816 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.537 2.277 -2.137 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.765 4.293 -1.734 1.00 0.00 O ATOM 0 H ASP A 10 5.088 1.612 -0.329 1.00 0.00 H new ATOM 0 HA ASP A 10 7.985 1.329 0.153 1.00 0.00 H new ATOM 0 HB2 ASP A 10 7.050 1.650 -2.196 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.488 3.232 -1.693 1.00 0.00 H new ATOM 158 N PRO A 11 7.755 2.979 2.089 1.00 0.00 N ATOM 159 CA PRO A 11 7.847 4.044 3.093 1.00 0.00 C ATOM 160 C PRO A 11 8.724 5.205 2.635 1.00 0.00 C ATOM 161 O PRO A 11 8.635 6.310 3.173 1.00 0.00 O ATOM 162 CB PRO A 11 8.475 3.350 4.305 1.00 0.00 C ATOM 163 CG PRO A 11 9.150 2.139 3.767 1.00 0.00 C ATOM 164 CD PRO A 11 8.368 1.721 2.555 1.00 0.00 C ATOM 0 HA PRO A 11 6.872 4.486 3.297 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.187 4.005 4.807 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.716 3.082 5.040 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.186 2.356 3.505 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.169 1.342 4.511 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.013 1.283 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.613 0.974 2.802 1.00 0.00 H new ATOM 172 N ARG A 12 9.571 4.955 1.640 1.00 0.00 N ATOM 173 CA ARG A 12 10.461 5.986 1.117 1.00 0.00 C ATOM 174 C ARG A 12 9.674 7.220 0.686 1.00 0.00 C ATOM 175 O ARG A 12 10.160 8.346 0.801 1.00 0.00 O ATOM 176 CB ARG A 12 11.274 5.442 -0.060 1.00 0.00 C ATOM 177 CG ARG A 12 12.169 4.271 0.309 1.00 0.00 C ATOM 178 CD ARG A 12 12.941 3.757 -0.894 1.00 0.00 C ATOM 179 NE ARG A 12 12.053 3.247 -1.936 1.00 0.00 N ATOM 180 CZ ARG A 12 12.478 2.660 -3.052 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.778 2.505 -3.274 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.602 2.224 -3.948 1.00 0.00 N ATOM 0 H ARG A 12 9.659 4.049 1.181 1.00 0.00 H new ATOM 0 HA ARG A 12 11.145 6.277 1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.591 5.131 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.889 6.244 -0.468 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.868 4.578 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.563 3.466 0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.554 4.561 -1.302 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.621 2.966 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 12 11.047 3.347 -1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.456 2.837 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.099 2.054 -4.131 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.602 2.339 -3.782 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.928 1.774 -4.803 1.00 0.00 H new ATOM 196 N THR A 13 8.460 7.004 0.190 1.00 0.00 N ATOM 197 CA THR A 13 7.609 8.105 -0.246 1.00 0.00 C ATOM 198 C THR A 13 6.179 7.939 0.258 1.00 0.00 C ATOM 199 O THR A 13 5.258 8.603 -0.218 1.00 0.00 O ATOM 200 CB THR A 13 7.594 8.238 -1.781 1.00 0.00 C ATOM 201 OG1 THR A 13 6.811 9.375 -2.167 1.00 0.00 O ATOM 202 CG2 THR A 13 7.027 6.985 -2.430 1.00 0.00 C ATOM 0 H THR A 13 8.044 6.079 0.080 1.00 0.00 H new ATOM 0 HA THR A 13 8.034 9.013 0.182 1.00 0.00 H new ATOM 0 HB THR A 13 8.621 8.370 -2.120 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.022 9.440 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.027 7.104 -3.513 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.641 6.126 -2.159 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.006 6.826 -2.083 1.00 0.00 H new ATOM 210 N GLY A 14 6.001 7.049 1.228 1.00 0.00 N ATOM 211 CA GLY A 14 4.686 6.809 1.794 1.00 0.00 C ATOM 212 C GLY A 14 3.636 6.500 0.744 1.00 0.00 C ATOM 213 O GLY A 14 2.690 7.264 0.557 1.00 0.00 O ATOM 0 H GLY A 14 6.748 6.486 1.635 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.745 5.978 2.496 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.376 7.685 2.363 1.00 0.00 H new ATOM 217 N THR A 15 3.803 5.374 0.055 1.00 0.00 N ATOM 218 CA THR A 15 2.861 4.965 -0.978 1.00 0.00 C ATOM 219 C THR A 15 2.916 3.460 -1.207 1.00 0.00 C ATOM 220 O THR A 15 3.869 2.795 -0.800 1.00 0.00 O ATOM 221 CB THR A 15 3.135 5.681 -2.314 1.00 0.00 C ATOM 222 OG1 THR A 15 4.459 5.379 -2.769 1.00 0.00 O ATOM 223 CG2 THR A 15 2.974 7.186 -2.168 1.00 0.00 C ATOM 0 H THR A 15 4.582 4.730 0.195 1.00 0.00 H new ATOM 0 HA THR A 15 1.869 5.244 -0.623 1.00 0.00 H new ATOM 0 HB THR A 15 2.409 5.325 -3.045 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.625 5.836 -3.620 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.173 7.668 -3.125 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.956 7.414 -1.852 1.00 0.00 H new ATOM 0 HG23 THR A 15 3.677 7.557 -1.422 1.00 0.00 H new ATOM 231 N TRP A 16 1.889 2.931 -1.859 1.00 0.00 N ATOM 232 CA TRP A 16 1.819 1.505 -2.148 1.00 0.00 C ATOM 233 C TRP A 16 2.137 1.236 -3.615 1.00 0.00 C ATOM 234 O TRP A 16 2.006 2.120 -4.461 1.00 0.00 O ATOM 235 CB TRP A 16 0.433 0.967 -1.799 1.00 0.00 C ATOM 236 CG TRP A 16 0.158 0.953 -0.326 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.277 1.999 0.438 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.304 -0.159 0.565 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.410 1.606 1.746 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.059 0.285 1.850 1.00 0.00 C ATOM 241 CE3 TRP A 16 0.706 -1.488 0.400 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.033 -0.553 2.963 1.00 0.00 C ATOM 243 CZ3 TRP A 16 0.731 -2.318 1.505 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.363 -1.847 2.773 1.00 0.00 C ATOM 0 H TRP A 16 1.092 3.469 -2.198 1.00 0.00 H new ATOM 0 HA TRP A 16 2.562 0.991 -1.538 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -0.322 1.576 -2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.335 -0.046 -2.190 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.486 2.991 0.066 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -0.720 2.200 2.515 1.00 0.00 H new ATOM 0 HE3 TRP A 16 0.992 -1.859 -0.573 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.316 -0.193 3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.039 -3.347 1.390 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.393 -2.520 3.617 1.00 0.00 H new ATOM 255 N ARG A 17 2.556 0.011 -3.910 1.00 0.00 N ATOM 256 CA ARG A 17 2.900 -0.370 -5.274 1.00 0.00 C ATOM 257 C ARG A 17 1.714 -0.179 -6.222 1.00 0.00 C ATOM 258 O ARG A 17 1.586 0.867 -6.858 1.00 0.00 O ATOM 259 CB ARG A 17 3.403 -1.815 -5.314 1.00 0.00 C ATOM 260 CG ARG A 17 4.769 -1.997 -4.671 1.00 0.00 C ATOM 261 CD ARG A 17 5.850 -1.253 -5.439 1.00 0.00 C ATOM 262 NE ARG A 17 7.172 -1.443 -4.846 1.00 0.00 N ATOM 263 CZ ARG A 17 8.288 -0.910 -5.336 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.248 -0.155 -6.427 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.448 -1.132 -4.733 1.00 0.00 N ATOM 0 H ARG A 17 2.666 -0.735 -3.223 1.00 0.00 H new ATOM 0 HA ARG A 17 3.702 0.285 -5.615 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.683 -2.457 -4.807 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.451 -2.147 -6.351 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.739 -1.637 -3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.015 -3.058 -4.631 1.00 0.00 H new ATOM 0 HD2 ARG A 17 5.863 -1.598 -6.473 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.612 -0.190 -5.461 1.00 0.00 H new ATOM 0 HE ARG A 17 7.243 -2.018 -4.007 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.358 0.019 -6.894 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.107 0.251 -6.798 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.484 -1.711 -3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.304 -0.724 -5.108 1.00 0.00 H new ATOM 279 N SER A 18 0.849 -1.185 -6.315 1.00 0.00 N ATOM 280 CA SER A 18 -0.315 -1.106 -7.192 1.00 0.00 C ATOM 281 C SER A 18 -1.269 -2.272 -6.950 1.00 0.00 C ATOM 282 O SER A 18 -2.487 -2.092 -6.916 1.00 0.00 O ATOM 283 CB SER A 18 0.125 -1.091 -8.657 1.00 0.00 C ATOM 284 OG SER A 18 -0.993 -1.013 -9.525 1.00 0.00 O ATOM 0 H SER A 18 0.931 -2.060 -5.797 1.00 0.00 H new ATOM 0 HA SER A 18 -0.842 -0.179 -6.965 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.786 -0.242 -8.833 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.698 -1.992 -8.877 1.00 0.00 H new ATOM 0 HG SER A 18 -0.685 -1.003 -10.455 1.00 0.00 H new ATOM 290 N SER A 19 -0.709 -3.465 -6.779 1.00 0.00 N ATOM 291 CA SER A 19 -1.508 -4.665 -6.546 1.00 0.00 C ATOM 292 C SER A 19 -2.513 -4.454 -5.414 1.00 0.00 C ATOM 293 O SER A 19 -3.576 -5.073 -5.395 1.00 0.00 O ATOM 294 CB SER A 19 -0.599 -5.854 -6.229 1.00 0.00 C ATOM 295 OG SER A 19 -1.356 -6.984 -5.827 1.00 0.00 O ATOM 0 H SER A 19 0.298 -3.628 -6.797 1.00 0.00 H new ATOM 0 HA SER A 19 -2.067 -4.876 -7.457 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.004 -6.105 -7.107 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.100 -5.581 -5.438 1.00 0.00 H new ATOM 0 HG SER A 19 -0.751 -7.730 -5.632 1.00 0.00 H new ATOM 301 N ILE A 20 -2.170 -3.578 -4.475 1.00 0.00 N ATOM 302 CA ILE A 20 -3.048 -3.288 -3.348 1.00 0.00 C ATOM 303 C ILE A 20 -3.375 -1.799 -3.286 1.00 0.00 C ATOM 304 O ILE A 20 -2.587 -0.963 -3.730 1.00 0.00 O ATOM 305 CB ILE A 20 -2.421 -3.725 -2.004 1.00 0.00 C ATOM 306 CG1 ILE A 20 -2.017 -5.198 -2.053 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.392 -3.484 -0.856 1.00 0.00 C ATOM 308 CD1 ILE A 20 -0.696 -5.444 -2.746 1.00 0.00 C ATOM 0 H ILE A 20 -1.292 -3.058 -4.472 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.963 -3.858 -3.506 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.527 -3.125 -1.835 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.960 -5.584 -1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.796 -5.762 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.932 -3.798 0.081 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.636 -2.423 -0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.303 -4.058 -1.023 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.476 -6.512 -2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.753 -5.090 -3.775 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.095 -4.908 -2.221 1.00 0.00 H new ATOM 320 N ALA A 21 -4.541 -1.472 -2.735 1.00 0.00 N ATOM 321 CA ALA A 21 -4.969 -0.082 -2.619 1.00 0.00 C ATOM 322 C ALA A 21 -3.893 0.771 -1.956 1.00 0.00 C ATOM 323 O ALA A 21 -3.350 0.404 -0.914 1.00 0.00 O ATOM 324 CB ALA A 21 -6.271 0.005 -1.839 1.00 0.00 C ATOM 0 H ALA A 21 -5.205 -2.150 -2.362 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.134 0.307 -3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.579 1.048 -1.760 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.044 -0.563 -2.357 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.125 -0.407 -0.840 1.00 0.00 H new ATOM 330 N TYR A 22 -3.591 1.912 -2.567 1.00 0.00 N ATOM 331 CA TYR A 22 -2.576 2.814 -2.036 1.00 0.00 C ATOM 332 C TYR A 22 -3.211 3.932 -1.218 1.00 0.00 C ATOM 333 O TYR A 22 -4.435 4.055 -1.154 1.00 0.00 O ATOM 334 CB TYR A 22 -1.744 3.410 -3.174 1.00 0.00 C ATOM 335 CG TYR A 22 -2.547 4.260 -4.131 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.260 3.681 -5.174 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.592 5.641 -3.994 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.996 4.454 -6.053 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.323 6.422 -4.869 1.00 0.00 C ATOM 340 CZ TYR A 22 -4.023 5.824 -5.896 1.00 0.00 C ATOM 341 OH TYR A 22 -4.753 6.597 -6.768 1.00 0.00 O ATOM 0 H TYR A 22 -4.034 2.233 -3.428 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.924 2.236 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.943 4.015 -2.749 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.271 2.600 -3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.239 2.609 -5.300 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.047 6.113 -3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.546 3.988 -6.857 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.346 7.495 -4.749 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.668 7.541 -6.518 1.00 0.00 H new ATOM 351 N GLY A 23 -2.369 4.749 -0.594 1.00 0.00 N ATOM 352 CA GLY A 23 -2.862 5.849 0.215 1.00 0.00 C ATOM 353 C GLY A 23 -3.332 5.396 1.582 1.00 0.00 C ATOM 354 O GLY A 23 -4.496 5.581 1.939 1.00 0.00 O ATOM 0 H GLY A 23 -1.353 4.669 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.073 6.592 0.333 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.685 6.338 -0.305 1.00 0.00 H new ATOM 358 N GLY A 24 -2.426 4.803 2.351 1.00 0.00 N ATOM 359 CA GLY A 24 -2.773 4.332 3.679 1.00 0.00 C ATOM 360 C GLY A 24 -2.799 2.819 3.769 1.00 0.00 C ATOM 361 O GLY A 24 -1.980 2.217 4.463 1.00 0.00 O ATOM 0 H GLY A 24 -1.457 4.640 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.055 4.723 4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.750 4.726 3.957 1.00 0.00 H new ATOM 365 N GLY A 25 -3.743 2.203 3.065 1.00 0.00 N ATOM 366 CA GLY A 25 -3.855 0.756 3.081 1.00 0.00 C ATOM 367 C GLY A 25 -4.942 0.269 4.019 1.00 0.00 C ATOM 368 O GLY A 25 -4.800 -0.846 4.564 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.934 1.003 4.210 1.00 0.00 O ATOM 0 H GLY A 25 -4.432 2.680 2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -4.063 0.400 2.072 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.900 0.324 3.381 1.00 0.00 H new