USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 157 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 1 ASP N :NH3+ -110:sc= 0.778! (180deg=-1.17!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 MET CE :methyl -109:sc= -2.38! (180deg=-5.4!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.401 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0671 USER MOD Single : A 15 SER OG : rot 160:sc= -0.312 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0409 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 11.626 -2.081 17.126 1.00 1.00 N ATOM 2 CA ASP A 1 10.360 -1.874 16.379 1.00 1.00 C ATOM 3 C ASP A 1 9.598 -3.191 16.235 1.00 1.00 C ATOM 4 O ASP A 1 8.438 -3.291 16.584 1.00 1.00 O ATOM 5 CB ASP A 1 10.796 -1.360 15.012 1.00 1.00 C ATOM 6 CG ASP A 1 12.008 -2.151 14.511 1.00 1.00 C ATOM 7 OD1 ASP A 1 13.107 -1.858 14.953 1.00 1.00 O ATOM 8 OD2 ASP A 1 11.816 -3.036 13.695 1.00 1.00 O ATOM 0 H1 ASP A 1 11.553 -1.635 18.063 1.00 1.00 H new ATOM 0 H2 ASP A 1 11.799 -3.100 17.240 1.00 1.00 H new ATOM 0 H3 ASP A 1 12.414 -1.653 16.599 1.00 1.00 H new ATOM 0 HA ASP A 1 9.691 -1.180 16.889 1.00 1.00 H new ATOM 0 HB2 ASP A 1 9.974 -1.452 14.302 1.00 1.00 H new ATOM 0 HB3 ASP A 1 11.045 -0.301 15.076 1.00 1.00 H new ATOM 14 N PHE A 2 10.239 -4.200 15.720 1.00 1.00 N ATOM 15 CA PHE A 2 9.555 -5.509 15.546 1.00 1.00 C ATOM 16 C PHE A 2 8.729 -5.844 16.790 1.00 1.00 C ATOM 17 O PHE A 2 7.582 -6.235 16.700 1.00 1.00 O ATOM 18 CB PHE A 2 10.687 -6.514 15.365 1.00 1.00 C ATOM 19 CG PHE A 2 10.112 -7.847 14.967 1.00 1.00 C ATOM 20 CD1 PHE A 2 9.375 -8.590 15.893 1.00 1.00 C ATOM 21 CD2 PHE A 2 10.316 -8.337 13.674 1.00 1.00 C ATOM 22 CE1 PHE A 2 8.839 -9.831 15.527 1.00 1.00 C ATOM 23 CE2 PHE A 2 9.781 -9.577 13.305 1.00 1.00 C ATOM 24 CZ PHE A 2 9.042 -10.325 14.232 1.00 1.00 C ATOM 0 H PHE A 2 11.211 -4.175 15.411 1.00 1.00 H new ATOM 0 HA PHE A 2 8.865 -5.511 14.702 1.00 1.00 H new ATOM 0 HB2 PHE A 2 11.382 -6.163 14.602 1.00 1.00 H new ATOM 0 HB3 PHE A 2 11.253 -6.612 16.291 1.00 1.00 H new ATOM 0 HD1 PHE A 2 9.219 -8.207 16.891 1.00 1.00 H new ATOM 0 HD2 PHE A 2 10.886 -7.760 12.961 1.00 1.00 H new ATOM 0 HE1 PHE A 2 8.270 -10.406 16.242 1.00 1.00 H new ATOM 0 HE2 PHE A 2 9.938 -9.957 12.306 1.00 1.00 H new ATOM 0 HZ PHE A 2 8.629 -11.282 13.948 1.00 1.00 H new ATOM 34 N LEU A 3 9.303 -5.692 17.951 1.00 1.00 N ATOM 35 CA LEU A 3 8.550 -6.002 19.200 1.00 1.00 C ATOM 36 C LEU A 3 7.278 -5.156 19.272 1.00 1.00 C ATOM 37 O LEU A 3 6.284 -5.558 19.843 1.00 1.00 O ATOM 38 CB LEU A 3 9.501 -5.635 20.336 1.00 1.00 C ATOM 39 CG LEU A 3 10.212 -6.892 20.841 1.00 1.00 C ATOM 40 CD1 LEU A 3 9.176 -7.897 21.350 1.00 1.00 C ATOM 41 CD2 LEU A 3 11.011 -7.521 19.696 1.00 1.00 C ATOM 0 H LEU A 3 10.260 -5.367 18.090 1.00 1.00 H new ATOM 0 HA LEU A 3 8.241 -7.046 19.248 1.00 1.00 H new ATOM 0 HB2 LEU A 3 10.233 -4.906 19.989 1.00 1.00 H new ATOM 0 HB3 LEU A 3 8.947 -5.167 21.150 1.00 1.00 H new ATOM 0 HG LEU A 3 10.888 -6.624 21.653 1.00 1.00 H new ATOM 0 HD11 LEU A 3 9.683 -8.792 21.710 1.00 1.00 H new ATOM 0 HD12 LEU A 3 8.606 -7.451 22.165 1.00 1.00 H new ATOM 0 HD13 LEU A 3 8.499 -8.165 20.538 1.00 1.00 H new ATOM 0 HD21 LEU A 3 11.518 -8.417 20.055 1.00 1.00 H new ATOM 0 HD22 LEU A 3 10.335 -7.788 18.884 1.00 1.00 H new ATOM 0 HD23 LEU A 3 11.750 -6.807 19.333 1.00 1.00 H new ATOM 53 N ASN A 4 7.299 -3.986 18.694 1.00 1.00 N ATOM 54 CA ASN A 4 6.089 -3.117 18.729 1.00 1.00 C ATOM 55 C ASN A 4 4.990 -3.720 17.853 1.00 1.00 C ATOM 56 O ASN A 4 3.817 -3.622 18.155 1.00 1.00 O ATOM 57 CB ASN A 4 6.555 -1.776 18.166 1.00 1.00 C ATOM 58 CG ASN A 4 6.297 -0.671 19.193 1.00 1.00 C ATOM 59 OD1 ASN A 4 5.221 -0.107 19.240 1.00 1.00 O ATOM 60 ND2 ASN A 4 7.246 -0.335 20.025 1.00 1.00 N ATOM 0 H ASN A 4 8.101 -3.595 18.200 1.00 1.00 H new ATOM 0 HA ASN A 4 5.675 -3.014 19.732 1.00 1.00 H new ATOM 0 HB2 ASN A 4 7.617 -1.821 17.924 1.00 1.00 H new ATOM 0 HB3 ASN A 4 6.026 -1.556 17.239 1.00 1.00 H new ATOM 0 HD21 ASN A 4 7.084 0.400 20.713 1.00 1.00 H new ATOM 0 HD22 ASN A 4 8.149 -0.808 19.986 1.00 1.00 H new ATOM 67 N SER A 5 5.362 -4.354 16.774 1.00 1.00 N ATOM 68 CA SER A 5 4.337 -4.970 15.887 1.00 1.00 C ATOM 69 C SER A 5 3.795 -6.244 16.536 1.00 1.00 C ATOM 70 O SER A 5 2.601 -6.464 16.591 1.00 1.00 O ATOM 71 CB SER A 5 5.074 -5.298 14.590 1.00 1.00 C ATOM 72 OG SER A 5 4.391 -6.346 13.915 1.00 1.00 O ATOM 0 H SER A 5 6.329 -4.471 16.470 1.00 1.00 H new ATOM 0 HA SER A 5 3.488 -4.310 15.709 1.00 1.00 H new ATOM 0 HB2 SER A 5 5.127 -4.414 13.954 1.00 1.00 H new ATOM 0 HB3 SER A 5 6.100 -5.597 14.806 1.00 1.00 H new ATOM 0 HG SER A 5 4.860 -6.558 13.081 1.00 1.00 H new ATOM 78 N ALA A 6 4.662 -7.080 17.042 1.00 1.00 N ATOM 79 CA ALA A 6 4.189 -8.330 17.699 1.00 1.00 C ATOM 80 C ALA A 6 3.155 -7.981 18.770 1.00 1.00 C ATOM 81 O ALA A 6 2.261 -8.749 19.063 1.00 1.00 O ATOM 82 CB ALA A 6 5.437 -8.946 18.333 1.00 1.00 C ATOM 0 H ALA A 6 5.674 -6.951 17.028 1.00 1.00 H new ATOM 0 HA ALA A 6 3.715 -9.019 17.000 1.00 1.00 H new ATOM 0 HB1 ALA A 6 5.168 -9.874 18.838 1.00 1.00 H new ATOM 0 HB2 ALA A 6 6.174 -9.155 17.557 1.00 1.00 H new ATOM 0 HB3 ALA A 6 5.860 -8.249 19.056 1.00 1.00 H new ATOM 88 N MET A 7 3.268 -6.815 19.346 1.00 1.00 N ATOM 89 CA MET A 7 2.291 -6.397 20.389 1.00 1.00 C ATOM 90 C MET A 7 1.049 -5.802 19.724 1.00 1.00 C ATOM 91 O MET A 7 -0.069 -6.156 20.043 1.00 1.00 O ATOM 92 CB MET A 7 3.019 -5.334 21.209 1.00 1.00 C ATOM 93 CG MET A 7 2.631 -5.469 22.683 1.00 1.00 C ATOM 94 SD MET A 7 2.345 -3.824 23.385 1.00 1.00 S ATOM 95 CE MET A 7 0.887 -3.408 22.398 1.00 1.00 C ATOM 0 H MET A 7 3.997 -6.133 19.138 1.00 1.00 H new ATOM 0 HA MET A 7 1.959 -7.230 21.009 1.00 1.00 H new ATOM 0 HB2 MET A 7 4.097 -5.447 21.094 1.00 1.00 H new ATOM 0 HB3 MET A 7 2.762 -4.340 20.844 1.00 1.00 H new ATOM 0 HG2 MET A 7 1.732 -6.078 22.779 1.00 1.00 H new ATOM 0 HG3 MET A 7 3.422 -5.978 23.233 1.00 1.00 H new ATOM 0 HE1 MET A 7 1.147 -2.638 21.672 1.00 1.00 H new ATOM 0 HE2 MET A 7 0.537 -4.297 21.874 1.00 1.00 H new ATOM 0 HE3 MET A 7 0.098 -3.038 23.053 1.00 1.00 H new ATOM 105 N SER A 8 1.238 -4.903 18.798 1.00 1.00 N ATOM 106 CA SER A 8 0.070 -4.285 18.108 1.00 1.00 C ATOM 107 C SER A 8 -0.858 -5.373 17.563 1.00 1.00 C ATOM 108 O SER A 8 -2.061 -5.317 17.730 1.00 1.00 O ATOM 109 CB SER A 8 0.671 -3.470 16.964 1.00 1.00 C ATOM 110 OG SER A 8 0.587 -4.220 15.758 1.00 1.00 O ATOM 0 H SER A 8 2.151 -4.569 18.489 1.00 1.00 H new ATOM 0 HA SER A 8 -0.526 -3.666 18.779 1.00 1.00 H new ATOM 0 HB2 SER A 8 0.138 -2.525 16.856 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.711 -3.226 17.183 1.00 1.00 H new ATOM 0 HG SER A 8 0.970 -3.699 15.022 1.00 1.00 H new ATOM 116 N SER A 9 -0.310 -6.365 16.916 1.00 1.00 N ATOM 117 CA SER A 9 -1.164 -7.456 16.368 1.00 1.00 C ATOM 118 C SER A 9 -1.922 -8.138 17.507 1.00 1.00 C ATOM 119 O SER A 9 -2.997 -8.674 17.321 1.00 1.00 O ATOM 120 CB SER A 9 -0.192 -8.434 15.708 1.00 1.00 C ATOM 121 OG SER A 9 -0.623 -9.765 15.959 1.00 1.00 O ATOM 0 H SER A 9 0.690 -6.467 16.744 1.00 1.00 H new ATOM 0 HA SER A 9 -1.906 -7.088 15.659 1.00 1.00 H new ATOM 0 HB2 SER A 9 -0.146 -8.251 14.635 1.00 1.00 H new ATOM 0 HB3 SER A 9 0.814 -8.285 16.100 1.00 1.00 H new ATOM 0 HG SER A 9 -0.003 -10.395 15.536 1.00 1.00 H new ATOM 127 N LEU A 10 -1.369 -8.114 18.689 1.00 1.00 N ATOM 128 CA LEU A 10 -2.052 -8.753 19.846 1.00 1.00 C ATOM 129 C LEU A 10 -2.960 -7.738 20.545 1.00 1.00 C ATOM 130 O LEU A 10 -4.125 -7.990 20.775 1.00 1.00 O ATOM 131 CB LEU A 10 -0.926 -9.196 20.780 1.00 1.00 C ATOM 132 CG LEU A 10 -0.882 -10.723 20.839 1.00 1.00 C ATOM 133 CD1 LEU A 10 0.118 -11.165 21.909 1.00 1.00 C ATOM 134 CD2 LEU A 10 -2.272 -11.259 21.189 1.00 1.00 C ATOM 0 H LEU A 10 -0.472 -7.678 18.902 1.00 1.00 H new ATOM 0 HA LEU A 10 -2.681 -9.590 19.543 1.00 1.00 H new ATOM 0 HB2 LEU A 10 0.029 -8.808 20.425 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -1.085 -8.788 21.778 1.00 1.00 H new ATOM 0 HG LEU A 10 -0.573 -11.115 19.870 1.00 1.00 H new ATOM 0 HD11 LEU A 10 0.149 -12.254 21.951 1.00 1.00 H new ATOM 0 HD12 LEU A 10 1.108 -10.783 21.661 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -0.190 -10.773 22.879 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -2.242 -12.348 21.231 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -2.580 -10.866 22.158 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -2.985 -10.945 20.427 1.00 1.00 H new ATOM 146 N TYR A 11 -2.434 -6.591 20.883 1.00 1.00 N ATOM 147 CA TYR A 11 -3.271 -5.563 21.567 1.00 1.00 C ATOM 148 C TYR A 11 -4.234 -4.920 20.570 1.00 1.00 C ATOM 149 O TYR A 11 -5.417 -4.797 20.821 1.00 1.00 O ATOM 150 CB TYR A 11 -2.278 -4.530 22.103 1.00 1.00 C ATOM 151 CG TYR A 11 -2.441 -4.412 23.599 1.00 1.00 C ATOM 152 CD1 TYR A 11 -3.406 -3.550 24.133 1.00 1.00 C ATOM 153 CD2 TYR A 11 -1.630 -5.169 24.453 1.00 1.00 C ATOM 154 CE1 TYR A 11 -3.558 -3.442 25.520 1.00 1.00 C ATOM 155 CE2 TYR A 11 -1.782 -5.062 25.841 1.00 1.00 C ATOM 156 CZ TYR A 11 -2.746 -4.199 26.374 1.00 1.00 C ATOM 157 OH TYR A 11 -2.897 -4.094 27.742 1.00 1.00 O ATOM 0 H TYR A 11 -1.464 -6.322 20.716 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.879 -5.990 22.365 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.258 -4.828 21.859 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -2.450 -3.563 21.629 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -4.034 -2.968 23.474 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.887 -5.836 24.041 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.301 -2.775 25.932 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.156 -5.645 26.500 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.257 -4.687 28.188 1.00 1.00 H new ATOM 167 N SER A 12 -3.736 -4.514 19.438 1.00 1.00 N ATOM 168 CA SER A 12 -4.617 -3.883 18.417 1.00 1.00 C ATOM 169 C SER A 12 -5.361 -4.963 17.628 1.00 1.00 C ATOM 170 O SER A 12 -6.034 -4.683 16.655 1.00 1.00 O ATOM 171 CB SER A 12 -3.669 -3.110 17.501 1.00 1.00 C ATOM 172 OG SER A 12 -2.651 -2.501 18.284 1.00 1.00 O ATOM 0 H SER A 12 -2.754 -4.592 19.174 1.00 1.00 H new ATOM 0 HA SER A 12 -5.371 -3.235 18.863 1.00 1.00 H new ATOM 0 HB2 SER A 12 -3.226 -3.783 16.767 1.00 1.00 H new ATOM 0 HB3 SER A 12 -4.220 -2.351 16.946 1.00 1.00 H new ATOM 0 HG SER A 12 -2.040 -2.006 17.699 1.00 1.00 H new ATOM 178 N GLY A 13 -5.236 -6.197 18.035 1.00 1.00 N ATOM 179 CA GLY A 13 -5.926 -7.294 17.305 1.00 1.00 C ATOM 180 C GLY A 13 -7.245 -7.640 18.000 1.00 1.00 C ATOM 181 O GLY A 13 -8.176 -8.115 17.379 1.00 1.00 O ATOM 0 H GLY A 13 -4.685 -6.491 18.842 1.00 1.00 H new ATOM 0 HA2 GLY A 13 -6.117 -6.992 16.275 1.00 1.00 H new ATOM 0 HA3 GLY A 13 -5.285 -8.175 17.265 1.00 1.00 H new ATOM 185 N TRP A 14 -7.339 -7.412 19.283 1.00 1.00 N ATOM 186 CA TRP A 14 -8.602 -7.739 20.000 1.00 1.00 C ATOM 187 C TRP A 14 -9.416 -6.470 20.257 1.00 1.00 C ATOM 188 O TRP A 14 -10.628 -6.505 20.333 1.00 1.00 O ATOM 189 CB TRP A 14 -8.167 -8.396 21.312 1.00 1.00 C ATOM 190 CG TRP A 14 -7.712 -7.365 22.298 1.00 1.00 C ATOM 191 CD1 TRP A 14 -6.424 -7.146 22.646 1.00 1.00 C ATOM 192 CD2 TRP A 14 -8.513 -6.429 23.077 1.00 1.00 C ATOM 193 NE1 TRP A 14 -6.382 -6.136 23.590 1.00 1.00 N ATOM 194 CE2 TRP A 14 -7.643 -5.660 23.888 1.00 1.00 C ATOM 195 CE3 TRP A 14 -9.894 -6.173 23.159 1.00 1.00 C ATOM 196 CZ2 TRP A 14 -8.126 -4.675 24.750 1.00 1.00 C ATOM 197 CZ3 TRP A 14 -10.383 -5.181 24.025 1.00 1.00 C ATOM 198 CH2 TRP A 14 -9.501 -4.434 24.819 1.00 1.00 C ATOM 0 H TRP A 14 -6.599 -7.015 19.862 1.00 1.00 H new ATOM 0 HA TRP A 14 -9.244 -8.402 19.419 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -8.997 -8.965 21.731 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -7.360 -9.103 21.120 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -5.568 -7.673 22.251 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -5.523 -5.785 24.015 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -10.582 -6.743 22.552 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -7.442 -4.103 25.360 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -11.445 -4.992 24.080 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -9.884 -3.673 25.483 1.00 1.00 H new ATOM 209 N SER A 15 -8.764 -5.349 20.384 1.00 1.00 N ATOM 210 CA SER A 15 -9.508 -4.085 20.626 1.00 1.00 C ATOM 211 C SER A 15 -9.479 -3.209 19.375 1.00 1.00 C ATOM 212 O SER A 15 -10.348 -2.389 19.159 1.00 1.00 O ATOM 213 CB SER A 15 -8.768 -3.400 21.771 1.00 1.00 C ATOM 214 OG SER A 15 -9.415 -2.174 22.083 1.00 1.00 O ATOM 0 H SER A 15 -7.750 -5.254 20.331 1.00 1.00 H new ATOM 0 HA SER A 15 -10.556 -4.265 20.867 1.00 1.00 H new ATOM 0 HB2 SER A 15 -8.751 -4.048 22.647 1.00 1.00 H new ATOM 0 HB3 SER A 15 -7.731 -3.216 21.490 1.00 1.00 H new ATOM 0 HG SER A 15 -9.164 -1.893 22.988 1.00 1.00 H new ATOM 220 N SER A 16 -8.479 -3.369 18.551 1.00 1.00 N ATOM 221 CA SER A 16 -8.396 -2.534 17.324 1.00 1.00 C ATOM 222 C SER A 16 -8.697 -1.077 17.679 1.00 1.00 C ATOM 223 O SER A 16 -9.137 -0.301 16.855 1.00 1.00 O ATOM 224 CB SER A 16 -9.467 -3.094 16.390 1.00 1.00 C ATOM 225 OG SER A 16 -8.864 -3.481 15.161 1.00 1.00 O ATOM 0 H SER A 16 -7.720 -4.039 18.675 1.00 1.00 H new ATOM 0 HA SER A 16 -7.409 -2.559 16.862 1.00 1.00 H new ATOM 0 HB2 SER A 16 -9.958 -3.950 16.853 1.00 1.00 H new ATOM 0 HB3 SER A 16 -10.237 -2.344 16.210 1.00 1.00 H new ATOM 0 HG SER A 16 -9.549 -3.842 14.560 1.00 1.00 H new ATOM 231 N PHE A 17 -8.462 -0.707 18.910 1.00 1.00 N ATOM 232 CA PHE A 17 -8.733 0.693 19.334 1.00 1.00 C ATOM 233 C PHE A 17 -7.539 1.242 20.111 1.00 1.00 C ATOM 234 O PHE A 17 -7.124 2.368 19.921 1.00 1.00 O ATOM 235 CB PHE A 17 -9.962 0.596 20.238 1.00 1.00 C ATOM 236 CG PHE A 17 -10.403 1.978 20.665 1.00 1.00 C ATOM 237 CD1 PHE A 17 -10.100 3.095 19.875 1.00 1.00 C ATOM 238 CD2 PHE A 17 -11.121 2.139 21.857 1.00 1.00 C ATOM 239 CE1 PHE A 17 -10.514 4.370 20.278 1.00 1.00 C ATOM 240 CE2 PHE A 17 -11.535 3.415 22.258 1.00 1.00 C ATOM 241 CZ PHE A 17 -11.232 4.530 21.469 1.00 1.00 C ATOM 0 H PHE A 17 -8.093 -1.317 19.640 1.00 1.00 H new ATOM 0 HA PHE A 17 -8.899 1.361 18.489 1.00 1.00 H new ATOM 0 HB2 PHE A 17 -10.773 0.094 19.710 1.00 1.00 H new ATOM 0 HB3 PHE A 17 -9.731 -0.008 21.116 1.00 1.00 H new ATOM 0 HD1 PHE A 17 -9.547 2.972 18.955 1.00 1.00 H new ATOM 0 HD2 PHE A 17 -11.355 1.279 22.467 1.00 1.00 H new ATOM 0 HE1 PHE A 17 -10.279 5.231 19.670 1.00 1.00 H new ATOM 0 HE2 PHE A 17 -12.089 3.539 23.177 1.00 1.00 H new ATOM 0 HZ PHE A 17 -11.552 5.514 21.779 1.00 1.00 H new ATOM 251 N THR A 18 -6.984 0.451 20.985 1.00 1.00 N ATOM 252 CA THR A 18 -5.812 0.917 21.779 1.00 1.00 C ATOM 253 C THR A 18 -4.841 1.690 20.882 1.00 1.00 C ATOM 254 O THR A 18 -4.214 2.641 21.306 1.00 1.00 O ATOM 255 CB THR A 18 -5.158 -0.361 22.305 1.00 1.00 C ATOM 256 OG1 THR A 18 -4.605 -1.089 21.217 1.00 1.00 O ATOM 257 CG2 THR A 18 -6.207 -1.217 23.016 1.00 1.00 C ATOM 0 H THR A 18 -7.292 -0.501 21.185 1.00 1.00 H new ATOM 0 HA THR A 18 -6.100 1.589 22.588 1.00 1.00 H new ATOM 0 HB THR A 18 -4.367 -0.103 23.009 1.00 1.00 H new ATOM 0 HG1 THR A 18 -4.184 -1.908 21.552 1.00 1.00 H new ATOM 0 HG21 THR A 18 -5.740 -2.128 23.391 1.00 1.00 H new ATOM 0 HG22 THR A 18 -6.630 -0.656 23.850 1.00 1.00 H new ATOM 0 HG23 THR A 18 -7.000 -1.478 22.315 1.00 1.00 H new ATOM 265 N THR A 19 -4.712 1.293 19.646 1.00 1.00 N ATOM 266 CA THR A 19 -3.784 2.010 18.725 1.00 1.00 C ATOM 267 C THR A 19 -4.091 3.509 18.734 1.00 1.00 C ATOM 268 O THR A 19 -3.231 4.331 18.482 1.00 1.00 O ATOM 269 CB THR A 19 -4.055 1.415 17.343 1.00 1.00 C ATOM 270 OG1 THR A 19 -3.094 1.909 16.420 1.00 1.00 O ATOM 271 CG2 THR A 19 -5.459 1.810 16.881 1.00 1.00 C ATOM 0 H THR A 19 -5.209 0.503 19.234 1.00 1.00 H new ATOM 0 HA THR A 19 -2.740 1.896 19.018 1.00 1.00 H new ATOM 0 HB THR A 19 -3.985 0.328 17.395 1.00 1.00 H new ATOM 0 HG1 THR A 19 -3.265 1.527 15.534 1.00 1.00 H new ATOM 0 HG21 THR A 19 -5.651 1.385 15.896 1.00 1.00 H new ATOM 0 HG22 THR A 19 -6.195 1.430 17.589 1.00 1.00 H new ATOM 0 HG23 THR A 19 -5.533 2.896 16.828 1.00 1.00 H new ATOM 279 N GLY A 20 -5.310 3.869 19.023 1.00 1.00 N ATOM 280 CA GLY A 20 -5.677 5.309 19.049 1.00 1.00 C ATOM 281 C GLY A 20 -4.868 6.023 20.133 1.00 1.00 C ATOM 282 O GLY A 20 -4.382 7.119 19.938 1.00 1.00 O ATOM 0 H GLY A 20 -6.069 3.225 19.243 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -5.482 5.762 18.077 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -6.744 5.420 19.244 1.00 1.00 H new ATOM 286 N ALA A 21 -4.719 5.408 21.274 1.00 1.00 N ATOM 287 CA ALA A 21 -3.941 6.051 22.371 1.00 1.00 C ATOM 288 C ALA A 21 -2.455 6.099 22.007 1.00 1.00 C ATOM 289 O ALA A 21 -1.823 7.134 22.075 1.00 1.00 O ATOM 290 CB ALA A 21 -4.165 5.157 23.593 1.00 1.00 C ATOM 0 H ALA A 21 -5.102 4.489 21.494 1.00 1.00 H new ATOM 0 HA ALA A 21 -4.257 7.078 22.554 1.00 1.00 H new ATOM 0 HB1 ALA A 21 -3.623 5.564 24.446 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -5.229 5.118 23.825 1.00 1.00 H new ATOM 0 HB3 ALA A 21 -3.803 4.151 23.379 1.00 1.00 H new ATOM 296 N SER A 22 -1.893 4.987 21.619 1.00 1.00 N ATOM 297 CA SER A 22 -0.448 4.973 21.251 1.00 1.00 C ATOM 298 C SER A 22 -0.177 5.995 20.147 1.00 1.00 C ATOM 299 O SER A 22 0.892 6.570 20.067 1.00 1.00 O ATOM 300 CB SER A 22 -0.181 3.556 20.746 1.00 1.00 C ATOM 301 OG SER A 22 -0.074 2.675 21.856 1.00 1.00 O ATOM 0 H SER A 22 -2.370 4.089 21.541 1.00 1.00 H new ATOM 0 HA SER A 22 0.195 5.233 22.091 1.00 1.00 H new ATOM 0 HB2 SER A 22 -0.988 3.234 20.088 1.00 1.00 H new ATOM 0 HB3 SER A 22 0.737 3.534 20.159 1.00 1.00 H new ATOM 0 HG SER A 22 0.096 1.764 21.536 1.00 1.00 H new ATOM 307 N LYS A 23 -1.135 6.225 19.295 1.00 1.00 N ATOM 308 CA LYS A 23 -0.938 7.211 18.193 1.00 1.00 C ATOM 309 C LYS A 23 -0.876 8.632 18.759 1.00 1.00 C ATOM 310 O LYS A 23 -0.213 9.460 18.157 1.00 1.00 O ATOM 311 CB LYS A 23 -2.161 7.046 17.291 1.00 1.00 C ATOM 312 CG LYS A 23 -1.994 7.909 16.040 1.00 1.00 C ATOM 313 CD LYS A 23 -1.435 7.054 14.900 1.00 1.00 C ATOM 314 CE LYS A 23 -0.181 7.720 14.328 1.00 1.00 C ATOM 315 NZ LYS A 23 -0.680 8.614 13.247 1.00 1.00 N ATOM 316 OXT LYS A 23 -1.494 8.867 19.785 1.00 1.00 O ATOM 0 H LYS A 23 -2.049 5.773 19.313 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.007 7.045 17.652 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.280 6.000 17.010 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.064 7.337 17.828 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.953 8.338 15.750 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.322 8.742 16.247 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -1.195 6.055 15.265 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.185 6.936 14.118 1.00 1.00 H new ATOM 0 HE2 LYS A 23 0.350 8.285 15.094 1.00 1.00 H new ATOM 0 HE3 LYS A 23 0.516 6.979 13.937 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 0.123 9.107 12.806 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -1.175 8.048 12.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -1.336 9.313 13.650 1.00 1.00 H new