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 -79:sc= 1.48 USER MOD Set 1.2: A 15 THR OG1 : rot -58:sc= 0.224 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.72) 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 -15:sc= 0.802 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 -8.759 -6.281 -0.354 1.00 0.00 N ATOM 27 CA VAL A 3 -8.680 -6.260 1.101 1.00 0.00 C ATOM 28 C VAL A 3 -7.540 -7.142 1.602 1.00 0.00 C ATOM 29 O VAL A 3 -7.659 -7.808 2.629 1.00 0.00 O ATOM 30 CB VAL A 3 -9.999 -6.728 1.745 1.00 0.00 C ATOM 31 CG1 VAL A 3 -11.135 -5.780 1.390 1.00 0.00 C ATOM 32 CG2 VAL A 3 -10.330 -8.149 1.317 1.00 0.00 C ATOM 0 HA VAL A 3 -8.492 -5.226 1.392 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.873 -6.719 2.828 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.058 -6.128 1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -10.901 -4.779 1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.261 -5.753 0.308 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.265 -8.461 1.783 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -10.434 -8.187 0.233 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -9.529 -8.819 1.629 1.00 0.00 H new ATOM 42 N ARG A 4 -6.431 -7.131 0.869 1.00 0.00 N ATOM 43 CA ARG A 4 -5.268 -7.931 1.233 1.00 0.00 C ATOM 44 C ARG A 4 -3.989 -7.104 1.136 1.00 0.00 C ATOM 45 O ARG A 4 -3.752 -6.423 0.137 1.00 0.00 O ATOM 46 CB ARG A 4 -5.164 -9.160 0.331 1.00 0.00 C ATOM 47 CG ARG A 4 -6.377 -10.073 0.409 1.00 0.00 C ATOM 48 CD ARG A 4 -6.232 -11.273 -0.514 1.00 0.00 C ATOM 49 NE ARG A 4 -5.077 -12.096 -0.165 1.00 0.00 N ATOM 50 CZ ARG A 4 -4.773 -13.241 -0.772 1.00 0.00 C ATOM 51 NH1 ARG A 4 -5.533 -13.700 -1.758 1.00 0.00 N ATOM 52 NH2 ARG A 4 -3.703 -13.929 -0.393 1.00 0.00 N ATOM 0 H ARG A 4 -6.314 -6.577 0.020 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.392 -8.258 2.265 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.030 -8.834 -0.700 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.274 -9.727 0.604 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.510 -10.416 1.435 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.273 -9.513 0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.137 -11.879 -0.465 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.134 -10.929 -1.544 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.468 -11.775 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.355 -13.175 -2.055 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.295 -14.578 -2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.114 -13.580 0.363 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.470 -14.806 -0.858 1.00 0.00 H new ATOM 66 N GLN A 5 -3.168 -7.169 2.179 1.00 0.00 N ATOM 67 CA GLN A 5 -1.913 -6.426 2.211 1.00 0.00 C ATOM 68 C GLN A 5 -0.738 -7.326 1.845 1.00 0.00 C ATOM 69 O GLN A 5 -0.900 -8.533 1.663 1.00 0.00 O ATOM 70 CB GLN A 5 -1.692 -5.818 3.598 1.00 0.00 C ATOM 71 CG GLN A 5 -1.608 -6.854 4.708 1.00 0.00 C ATOM 72 CD GLN A 5 -1.393 -6.229 6.072 1.00 0.00 C ATOM 73 OE1 GLN A 5 -0.783 -5.167 6.192 1.00 0.00 O ATOM 74 NE2 GLN A 5 -1.892 -6.890 7.111 1.00 0.00 N ATOM 0 H GLN A 5 -3.349 -7.728 3.013 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.976 -5.624 1.475 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.772 -5.233 3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.506 -5.127 3.817 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.526 -7.442 4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.791 -7.544 4.495 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.391 -7.768 6.965 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.776 -6.520 8.054 1.00 0.00 H new ATOM 83 N TRP A 6 0.446 -6.731 1.740 1.00 0.00 N ATOM 84 CA TRP A 6 1.650 -7.481 1.394 1.00 0.00 C ATOM 85 C TRP A 6 2.894 -6.612 1.583 1.00 0.00 C ATOM 86 O TRP A 6 2.837 -5.566 2.230 1.00 0.00 O ATOM 87 CB TRP A 6 1.558 -7.987 -0.049 1.00 0.00 C ATOM 88 CG TRP A 6 1.658 -6.901 -1.076 1.00 0.00 C ATOM 89 CD1 TRP A 6 1.018 -5.696 -1.059 1.00 0.00 C ATOM 90 CD2 TRP A 6 2.442 -6.922 -2.274 1.00 0.00 C ATOM 91 NE1 TRP A 6 1.357 -4.965 -2.171 1.00 0.00 N ATOM 92 CE2 TRP A 6 2.230 -5.696 -2.933 1.00 0.00 C ATOM 93 CE3 TRP A 6 3.304 -7.858 -2.853 1.00 0.00 C ATOM 94 CZ2 TRP A 6 2.848 -5.383 -4.141 1.00 0.00 C ATOM 95 CZ3 TRP A 6 3.917 -7.545 -4.052 1.00 0.00 C ATOM 96 CH2 TRP A 6 3.686 -6.317 -4.684 1.00 0.00 C ATOM 0 H TRP A 6 0.598 -5.734 1.889 1.00 0.00 H new ATOM 0 HA TRP A 6 1.731 -8.341 2.059 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.353 -8.712 -0.222 1.00 0.00 H new ATOM 0 HB3 TRP A 6 0.613 -8.513 -0.180 1.00 0.00 H new ATOM 0 HD1 TRP A 6 0.343 -5.365 -0.284 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.015 -4.030 -2.393 1.00 0.00 H new ATOM 0 HE3 TRP A 6 3.488 -8.808 -2.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 2.672 -4.437 -4.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.585 -8.260 -4.509 1.00 0.00 H new ATOM 0 HH2 TRP A 6 4.180 -6.103 -5.620 1.00 0.00 H new ATOM 107 N SER A 7 4.015 -7.049 1.016 1.00 0.00 N ATOM 108 CA SER A 7 5.267 -6.307 1.127 1.00 0.00 C ATOM 109 C SER A 7 5.420 -5.306 -0.017 1.00 0.00 C ATOM 110 O SER A 7 6.489 -5.188 -0.613 1.00 0.00 O ATOM 111 CB SER A 7 6.453 -7.274 1.134 1.00 0.00 C ATOM 112 OG SER A 7 6.369 -8.178 2.222 1.00 0.00 O ATOM 0 H SER A 7 4.082 -7.912 0.476 1.00 0.00 H new ATOM 0 HA SER A 7 5.247 -5.752 2.065 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.478 -7.830 0.197 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.384 -6.711 1.196 1.00 0.00 H new ATOM 0 HG SER A 7 7.138 -8.786 2.202 1.00 0.00 H new ATOM 118 N GLY A 8 4.346 -4.579 -0.312 1.00 0.00 N ATOM 119 CA GLY A 8 4.384 -3.599 -1.380 1.00 0.00 C ATOM 120 C GLY A 8 4.233 -2.179 -0.869 1.00 0.00 C ATOM 121 O GLY A 8 3.665 -1.324 -1.548 1.00 0.00 O ATOM 0 H GLY A 8 3.450 -4.652 0.171 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.327 -3.690 -1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.588 -3.812 -2.093 1.00 0.00 H new ATOM 125 N TYR A 9 4.741 -1.929 0.333 1.00 0.00 N ATOM 126 CA TYR A 9 4.661 -0.604 0.934 1.00 0.00 C ATOM 127 C TYR A 9 5.975 0.153 0.758 1.00 0.00 C ATOM 128 O TYR A 9 7.037 -0.323 1.161 1.00 0.00 O ATOM 129 CB TYR A 9 4.319 -0.718 2.423 1.00 0.00 C ATOM 130 CG TYR A 9 4.286 0.612 3.143 1.00 0.00 C ATOM 131 CD1 TYR A 9 3.151 1.413 3.115 1.00 0.00 C ATOM 132 CD2 TYR A 9 5.392 1.067 3.849 1.00 0.00 C ATOM 133 CE1 TYR A 9 3.119 2.629 3.772 1.00 0.00 C ATOM 134 CE2 TYR A 9 5.369 2.282 4.508 1.00 0.00 C ATOM 135 CZ TYR A 9 4.231 3.058 4.466 1.00 0.00 C ATOM 136 OH TYR A 9 4.204 4.269 5.121 1.00 0.00 O ATOM 0 H TYR A 9 5.212 -2.626 0.909 1.00 0.00 H new ATOM 0 HA TYR A 9 3.872 -0.048 0.428 1.00 0.00 H new ATOM 0 HB2 TYR A 9 3.348 -1.202 2.528 1.00 0.00 H new ATOM 0 HB3 TYR A 9 5.051 -1.365 2.906 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.279 1.080 2.571 1.00 0.00 H new ATOM 0 HD2 TYR A 9 6.285 0.461 3.884 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.229 3.239 3.742 1.00 0.00 H new ATOM 0 HE2 TYR A 9 6.238 2.621 5.053 1.00 0.00 H new ATOM 0 HH TYR A 9 5.066 4.422 5.562 1.00 0.00 H new ATOM 146 N ASP A 10 5.895 1.332 0.150 1.00 0.00 N ATOM 147 CA ASP A 10 7.078 2.154 -0.080 1.00 0.00 C ATOM 148 C ASP A 10 7.162 3.291 0.936 1.00 0.00 C ATOM 149 O ASP A 10 6.603 4.367 0.718 1.00 0.00 O ATOM 150 CB ASP A 10 7.060 2.727 -1.499 1.00 0.00 C ATOM 151 CG ASP A 10 8.317 3.511 -1.821 1.00 0.00 C ATOM 152 OD1 ASP A 10 9.284 2.901 -2.323 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.333 4.734 -1.571 1.00 0.00 O ATOM 0 H ASP A 10 5.025 1.739 -0.192 1.00 0.00 H new ATOM 0 HA ASP A 10 7.956 1.519 0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.949 1.913 -2.215 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.191 3.375 -1.616 1.00 0.00 H new ATOM 158 N PRO A 11 7.855 3.067 2.066 1.00 0.00 N ATOM 159 CA PRO A 11 8.005 4.088 3.108 1.00 0.00 C ATOM 160 C PRO A 11 8.741 5.323 2.600 1.00 0.00 C ATOM 161 O PRO A 11 8.613 6.409 3.166 1.00 0.00 O ATOM 162 CB PRO A 11 8.826 3.384 4.195 1.00 0.00 C ATOM 163 CG PRO A 11 9.469 2.221 3.525 1.00 0.00 C ATOM 164 CD PRO A 11 8.543 1.811 2.417 1.00 0.00 C ATOM 0 HA PRO A 11 7.040 4.452 3.461 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.574 4.055 4.617 1.00 0.00 H new ATOM 0 HB3 PRO A 11 8.189 3.059 5.018 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.450 2.491 3.133 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.621 1.402 4.228 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.089 1.401 1.568 1.00 0.00 H new ATOM 0 HD3 PRO A 11 7.840 1.045 2.744 1.00 0.00 H new ATOM 172 N ARG A 12 9.510 5.152 1.529 1.00 0.00 N ATOM 173 CA ARG A 12 10.262 6.254 0.943 1.00 0.00 C ATOM 174 C ARG A 12 9.321 7.343 0.441 1.00 0.00 C ATOM 175 O ARG A 12 9.628 8.533 0.529 1.00 0.00 O ATOM 176 CB ARG A 12 11.138 5.750 -0.205 1.00 0.00 C ATOM 177 CG ARG A 12 12.161 4.712 0.222 1.00 0.00 C ATOM 178 CD ARG A 12 12.993 4.231 -0.957 1.00 0.00 C ATOM 179 NE ARG A 12 12.171 3.589 -1.979 1.00 0.00 N ATOM 180 CZ ARG A 12 12.668 2.947 -3.034 1.00 0.00 C ATOM 181 NH1 ARG A 12 13.980 2.860 -3.209 1.00 0.00 N ATOM 182 NH2 ARG A 12 11.849 2.391 -3.917 1.00 0.00 N ATOM 0 H ARG A 12 9.628 4.259 1.050 1.00 0.00 H new ATOM 0 HA ARG A 12 10.902 6.678 1.717 1.00 0.00 H new ATOM 0 HB2 ARG A 12 10.499 5.322 -0.978 1.00 0.00 H new ATOM 0 HB3 ARG A 12 11.657 6.597 -0.654 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.817 5.137 0.982 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.651 3.864 0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 12 13.523 5.076 -1.396 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.749 3.529 -0.605 1.00 0.00 H new ATOM 0 HE ARG A 12 11.157 3.635 -1.879 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.614 3.286 -2.533 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.355 2.367 -4.019 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.839 2.456 -3.787 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.229 1.899 -4.726 1.00 0.00 H new ATOM 196 N THR A 13 8.172 6.930 -0.086 1.00 0.00 N ATOM 197 CA THR A 13 7.185 7.873 -0.601 1.00 0.00 C ATOM 198 C THR A 13 5.845 7.725 0.112 1.00 0.00 C ATOM 199 O THR A 13 4.819 8.204 -0.369 1.00 0.00 O ATOM 200 CB THR A 13 6.973 7.694 -2.115 1.00 0.00 C ATOM 201 OG1 THR A 13 6.500 6.370 -2.391 1.00 0.00 O ATOM 202 CG2 THR A 13 8.267 7.943 -2.876 1.00 0.00 C ATOM 0 H THR A 13 7.902 5.950 -0.168 1.00 0.00 H new ATOM 0 HA THR A 13 7.580 8.871 -0.412 1.00 0.00 H new ATOM 0 HB THR A 13 6.230 8.421 -2.443 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.253 5.743 -2.371 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.092 7.811 -3.944 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.610 8.960 -2.688 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.027 7.236 -2.542 1.00 0.00 H new ATOM 210 N GLY A 14 5.865 7.063 1.263 1.00 0.00 N ATOM 211 CA GLY A 14 4.649 6.862 2.036 1.00 0.00 C ATOM 212 C GLY A 14 3.480 6.386 1.190 1.00 0.00 C ATOM 213 O GLY A 14 2.372 6.908 1.303 1.00 0.00 O ATOM 0 H GLY A 14 6.705 6.659 1.678 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.842 6.133 2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.378 7.797 2.527 1.00 0.00 H new ATOM 217 N THR A 15 3.729 5.392 0.342 1.00 0.00 N ATOM 218 CA THR A 15 2.686 4.850 -0.521 1.00 0.00 C ATOM 219 C THR A 15 2.990 3.408 -0.911 1.00 0.00 C ATOM 220 O THR A 15 4.141 2.972 -0.877 1.00 0.00 O ATOM 221 CB THR A 15 2.521 5.690 -1.800 1.00 0.00 C ATOM 222 OG1 THR A 15 3.773 5.790 -2.488 1.00 0.00 O ATOM 223 CG2 THR A 15 2.006 7.083 -1.471 1.00 0.00 C ATOM 0 H THR A 15 4.641 4.947 0.235 1.00 0.00 H new ATOM 0 HA THR A 15 1.757 4.883 0.048 1.00 0.00 H new ATOM 0 HB THR A 15 1.794 5.192 -2.441 1.00 0.00 H new ATOM 0 HG1 THR A 15 4.440 6.197 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.898 7.658 -2.391 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.038 7.005 -0.975 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.713 7.586 -0.811 1.00 0.00 H new ATOM 231 N TRP A 16 1.948 2.670 -1.281 1.00 0.00 N ATOM 232 CA TRP A 16 2.100 1.275 -1.682 1.00 0.00 C ATOM 233 C TRP A 16 2.624 1.177 -3.111 1.00 0.00 C ATOM 234 O TRP A 16 2.903 2.192 -3.750 1.00 0.00 O ATOM 235 CB TRP A 16 0.762 0.544 -1.561 1.00 0.00 C ATOM 236 CG TRP A 16 0.282 0.412 -0.147 1.00 0.00 C ATOM 237 CD1 TRP A 16 -0.461 1.318 0.553 1.00 0.00 C ATOM 238 CD2 TRP A 16 0.511 -0.690 0.738 1.00 0.00 C ATOM 239 NE1 TRP A 16 -0.708 0.847 1.820 1.00 0.00 N ATOM 240 CE2 TRP A 16 -0.122 -0.384 1.958 1.00 0.00 C ATOM 241 CE3 TRP A 16 1.189 -1.906 0.618 1.00 0.00 C ATOM 242 CZ2 TRP A 16 -0.096 -1.249 3.048 1.00 0.00 C ATOM 243 CZ3 TRP A 16 1.213 -2.765 1.701 1.00 0.00 C ATOM 244 CH2 TRP A 16 0.574 -2.433 2.902 1.00 0.00 C ATOM 0 H TRP A 16 0.989 3.015 -1.312 1.00 0.00 H new ATOM 0 HA TRP A 16 2.824 0.804 -1.018 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.011 1.077 -2.144 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.858 -0.450 -1.999 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -0.805 2.267 0.167 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -1.241 1.334 2.540 1.00 0.00 H new ATOM 0 HE3 TRP A 16 1.685 -2.170 -0.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -0.587 -0.995 3.976 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 1.733 -3.708 1.619 1.00 0.00 H new ATOM 0 HH2 TRP A 16 0.611 -3.126 3.730 1.00 0.00 H new ATOM 255 N ARG A 17 2.758 -0.048 -3.610 1.00 0.00 N ATOM 256 CA ARG A 17 3.252 -0.271 -4.963 1.00 0.00 C ATOM 257 C ARG A 17 2.162 -0.008 -6.001 1.00 0.00 C ATOM 258 O ARG A 17 2.088 1.081 -6.568 1.00 0.00 O ATOM 259 CB ARG A 17 3.799 -1.694 -5.106 1.00 0.00 C ATOM 260 CG ARG A 17 5.108 -1.920 -4.367 1.00 0.00 C ATOM 261 CD ARG A 17 6.222 -1.049 -4.924 1.00 0.00 C ATOM 262 NE ARG A 17 7.495 -1.289 -4.250 1.00 0.00 N ATOM 263 CZ ARG A 17 8.653 -0.757 -4.636 1.00 0.00 C ATOM 264 NH1 ARG A 17 8.701 0.046 -5.693 1.00 0.00 N ATOM 265 NH2 ARG A 17 9.764 -1.027 -3.967 1.00 0.00 N ATOM 0 H ARG A 17 2.531 -0.900 -3.098 1.00 0.00 H new ATOM 0 HA ARG A 17 4.063 0.434 -5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.055 -2.399 -4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.946 -1.913 -6.164 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.971 -1.703 -3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.393 -2.969 -4.443 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.335 -1.243 -5.991 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.948 0.001 -4.818 1.00 0.00 H new ATOM 0 HE ARG A 17 7.497 -1.901 -3.434 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.849 0.257 -6.212 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.590 0.452 -5.985 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.733 -1.643 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.650 -0.619 -4.264 1.00 0.00 H new ATOM 279 N SER A 18 1.311 -1.004 -6.238 1.00 0.00 N ATOM 280 CA SER A 18 0.231 -0.872 -7.212 1.00 0.00 C ATOM 281 C SER A 18 -0.749 -2.037 -7.105 1.00 0.00 C ATOM 282 O SER A 18 -1.964 -1.845 -7.172 1.00 0.00 O ATOM 283 CB SER A 18 0.797 -0.807 -8.633 1.00 0.00 C ATOM 284 OG SER A 18 1.590 0.353 -8.818 1.00 0.00 O ATOM 0 H SER A 18 1.349 -1.909 -5.770 1.00 0.00 H new ATOM 0 HA SER A 18 -0.302 0.054 -6.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.397 -1.696 -8.829 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.021 -0.810 -9.353 1.00 0.00 H new ATOM 0 HG SER A 18 1.414 0.989 -8.093 1.00 0.00 H new ATOM 290 N SER A 19 -0.215 -3.244 -6.939 1.00 0.00 N ATOM 291 CA SER A 19 -1.042 -4.443 -6.828 1.00 0.00 C ATOM 292 C SER A 19 -2.145 -4.263 -5.791 1.00 0.00 C ATOM 293 O SER A 19 -3.261 -4.751 -5.966 1.00 0.00 O ATOM 294 CB SER A 19 -0.177 -5.651 -6.464 1.00 0.00 C ATOM 295 OG SER A 19 0.810 -5.890 -7.453 1.00 0.00 O ATOM 0 H SER A 19 0.788 -3.418 -6.878 1.00 0.00 H new ATOM 0 HA SER A 19 -1.511 -4.615 -7.797 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.303 -5.481 -5.500 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.807 -6.533 -6.354 1.00 0.00 H new ATOM 0 HG SER A 19 1.350 -6.666 -7.195 1.00 0.00 H new ATOM 301 N ILE A 20 -1.826 -3.559 -4.712 1.00 0.00 N ATOM 302 CA ILE A 20 -2.791 -3.314 -3.647 1.00 0.00 C ATOM 303 C ILE A 20 -3.132 -1.831 -3.554 1.00 0.00 C ATOM 304 O ILE A 20 -2.355 -0.976 -3.979 1.00 0.00 O ATOM 305 CB ILE A 20 -2.259 -3.799 -2.284 1.00 0.00 C ATOM 306 CG1 ILE A 20 -1.819 -5.261 -2.376 1.00 0.00 C ATOM 307 CG2 ILE A 20 -3.319 -3.629 -1.204 1.00 0.00 C ATOM 308 CD1 ILE A 20 -2.930 -6.200 -2.796 1.00 0.00 C ATOM 0 H ILE A 20 -0.907 -3.148 -4.551 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.691 -3.877 -3.894 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.395 -3.192 -2.014 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.998 -5.341 -3.088 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.433 -5.578 -1.407 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.925 -3.977 -0.249 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.590 -2.576 -1.123 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.202 -4.212 -1.466 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.547 -7.220 -2.841 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.743 -6.149 -2.072 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.301 -5.908 -3.779 1.00 0.00 H new ATOM 320 N ALA A 21 -4.299 -1.529 -2.992 1.00 0.00 N ATOM 321 CA ALA A 21 -4.744 -0.147 -2.844 1.00 0.00 C ATOM 322 C ALA A 21 -3.683 0.700 -2.148 1.00 0.00 C ATOM 323 O ALA A 21 -3.253 0.386 -1.037 1.00 0.00 O ATOM 324 CB ALA A 21 -6.053 -0.093 -2.071 1.00 0.00 C ATOM 0 H ALA A 21 -4.954 -2.223 -2.632 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.905 0.264 -3.840 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.372 0.944 -1.968 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.816 -0.656 -2.608 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.910 -0.528 -1.082 1.00 0.00 H new ATOM 330 N TYR A 22 -3.266 1.773 -2.808 1.00 0.00 N ATOM 331 CA TYR A 22 -2.253 2.664 -2.257 1.00 0.00 C ATOM 332 C TYR A 22 -2.881 3.716 -1.350 1.00 0.00 C ATOM 333 O TYR A 22 -4.088 3.954 -1.400 1.00 0.00 O ATOM 334 CB TYR A 22 -1.470 3.346 -3.382 1.00 0.00 C ATOM 335 CG TYR A 22 -2.310 4.274 -4.232 1.00 0.00 C ATOM 336 CD1 TYR A 22 -3.097 3.781 -5.264 1.00 0.00 C ATOM 337 CD2 TYR A 22 -2.312 5.644 -4.001 1.00 0.00 C ATOM 338 CE1 TYR A 22 -3.863 4.627 -6.043 1.00 0.00 C ATOM 339 CE2 TYR A 22 -3.077 6.496 -4.776 1.00 0.00 C ATOM 340 CZ TYR A 22 -3.850 5.984 -5.795 1.00 0.00 C ATOM 341 OH TYR A 22 -4.611 6.829 -6.569 1.00 0.00 O ATOM 0 H TYR A 22 -3.614 2.048 -3.727 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.568 2.061 -1.661 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -0.646 3.912 -2.948 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.029 2.581 -4.021 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.111 2.719 -5.461 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.707 6.050 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -4.469 4.228 -6.843 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.069 7.559 -4.583 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.489 7.752 -6.262 1.00 0.00 H new ATOM 351 N GLY A 23 -2.053 4.343 -0.523 1.00 0.00 N ATOM 352 CA GLY A 23 -2.541 5.363 0.386 1.00 0.00 C ATOM 353 C GLY A 23 -3.363 4.785 1.521 1.00 0.00 C ATOM 354 O GLY A 23 -4.583 4.938 1.554 1.00 0.00 O ATOM 0 H GLY A 23 -1.051 4.163 -0.466 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.695 5.913 0.798 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.147 6.079 -0.169 1.00 0.00 H new ATOM 358 N GLY A 24 -2.692 4.119 2.456 1.00 0.00 N ATOM 359 CA GLY A 24 -3.385 3.526 3.586 1.00 0.00 C ATOM 360 C GLY A 24 -3.392 2.011 3.535 1.00 0.00 C ATOM 361 O GLY A 24 -3.106 1.348 4.532 1.00 0.00 O ATOM 0 H GLY A 24 -1.682 3.979 2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.910 3.853 4.511 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.412 3.890 3.609 1.00 0.00 H new ATOM 365 N GLY A 25 -3.723 1.462 2.370 1.00 0.00 N ATOM 366 CA GLY A 25 -3.763 0.020 2.216 1.00 0.00 C ATOM 367 C GLY A 25 -5.158 -0.545 2.391 1.00 0.00 C ATOM 368 O GLY A 25 -5.462 -1.583 1.767 1.00 0.00 O ATOM 369 OXT GLY A 25 -5.948 0.051 3.153 1.00 0.00 O ATOM 0 H GLY A 25 -3.964 1.990 1.531 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.388 -0.247 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.095 -0.438 2.945 1.00 0.00 H new