USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 3 THR OG1 : rot 43:sc= 1.3 USER MOD Set 1.2: A 6 HIS : no HE2:sc= -0.764 K(o=0.54,f=-2.3) USER MOD Single : A 1 ASN : amide:sc= 0.158 K(o=0.16,f=-3.7!) USER MOD Single : A 1 ASN N :NH3+ 171:sc= 0.192 (180deg=0.171) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc=-0.00468 X(o=-0.0047,f=-0.087) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -11.518 -6.939 -0.951 1.00 0.00 N ATOM 2 CA ASN A 1 -10.563 -6.505 -1.986 1.00 0.00 C ATOM 3 C ASN A 1 -9.172 -6.308 -1.363 1.00 0.00 C ATOM 4 O ASN A 1 -8.981 -5.335 -0.634 1.00 0.00 O ATOM 5 CB ASN A 1 -11.031 -5.184 -2.622 1.00 0.00 C ATOM 6 CG ASN A 1 -12.263 -5.373 -3.505 1.00 0.00 C ATOM 7 OD1 ASN A 1 -13.001 -6.344 -3.355 1.00 0.00 O ATOM 8 ND2 ASN A 1 -12.491 -4.437 -4.428 1.00 0.00 N ATOM 0 H1 ASN A 1 -12.482 -6.924 -1.340 1.00 0.00 H new ATOM 0 H2 ASN A 1 -11.283 -7.905 -0.645 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.463 -6.295 -0.136 1.00 0.00 H new ATOM 0 HA ASN A 1 -10.511 -7.273 -2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -11.257 -4.464 -1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -10.221 -4.762 -3.217 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -13.303 -4.512 -5.041 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -11.854 -3.646 -4.520 1.00 0.00 H new ATOM 17 N SER A 2 -8.203 -7.206 -1.623 1.00 0.00 N ATOM 18 CA SER A 2 -6.871 -7.138 -1.027 1.00 0.00 C ATOM 19 C SER A 2 -6.173 -5.803 -1.319 1.00 0.00 C ATOM 20 O SER A 2 -5.502 -5.253 -0.452 1.00 0.00 O ATOM 21 CB SER A 2 -6.039 -8.301 -1.581 1.00 0.00 C ATOM 22 OG SER A 2 -4.767 -8.319 -0.967 1.00 0.00 O ATOM 0 H SER A 2 -8.330 -7.997 -2.254 1.00 0.00 H new ATOM 0 HA SER A 2 -6.968 -7.211 0.056 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.553 -9.245 -1.400 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.930 -8.199 -2.661 1.00 0.00 H new ATOM 0 HG SER A 2 -4.242 -9.065 -1.324 1.00 0.00 H new ATOM 28 N THR A 3 -6.319 -5.275 -2.534 1.00 0.00 N ATOM 29 CA THR A 3 -5.603 -4.076 -2.949 1.00 0.00 C ATOM 30 C THR A 3 -6.188 -2.816 -2.321 1.00 0.00 C ATOM 31 O THR A 3 -5.464 -1.850 -2.085 1.00 0.00 O ATOM 32 CB THR A 3 -5.640 -4.015 -4.485 1.00 0.00 C ATOM 33 OG1 THR A 3 -4.729 -3.038 -4.946 1.00 0.00 O ATOM 34 CG2 THR A 3 -7.029 -3.659 -5.032 1.00 0.00 C ATOM 0 H THR A 3 -6.932 -5.664 -3.250 1.00 0.00 H new ATOM 0 HA THR A 3 -4.571 -4.126 -2.602 1.00 0.00 H new ATOM 0 HB THR A 3 -5.374 -5.010 -4.841 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.893 -3.105 -4.439 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.995 -3.630 -6.121 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.750 -4.411 -4.711 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.330 -2.682 -4.653 1.00 0.00 H new ATOM 42 N THR A 4 -7.485 -2.840 -2.011 1.00 0.00 N ATOM 43 CA THR A 4 -8.132 -1.749 -1.303 1.00 0.00 C ATOM 44 C THR A 4 -7.580 -1.670 0.122 1.00 0.00 C ATOM 45 O THR A 4 -7.625 -0.600 0.726 1.00 0.00 O ATOM 46 CB THR A 4 -9.650 -1.976 -1.316 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.074 -2.181 -2.649 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.402 -0.764 -0.754 1.00 0.00 C ATOM 0 H THR A 4 -8.108 -3.613 -2.244 1.00 0.00 H new ATOM 0 HA THR A 4 -7.927 -0.797 -1.792 1.00 0.00 H new ATOM 0 HB THR A 4 -9.867 -2.845 -0.694 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.043 -2.328 -2.665 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.474 -0.958 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.088 -0.586 0.275 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.179 0.115 -1.359 1.00 0.00 H new ATOM 56 N PHE A 5 -7.020 -2.769 0.649 1.00 0.00 N ATOM 57 CA PHE A 5 -6.356 -2.720 1.937 1.00 0.00 C ATOM 58 C PHE A 5 -5.037 -1.987 1.837 1.00 0.00 C ATOM 59 O PHE A 5 -4.813 -1.046 2.600 1.00 0.00 O ATOM 60 CB PHE A 5 -6.166 -4.131 2.519 1.00 0.00 C ATOM 61 CG PHE A 5 -5.324 -4.064 3.782 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.835 -3.359 4.887 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.936 -4.309 3.707 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.982 -2.894 5.898 1.00 0.00 C ATOM 65 CE2 PHE A 5 -3.084 -3.857 4.728 1.00 0.00 C ATOM 66 CZ PHE A 5 -3.603 -3.152 5.826 1.00 0.00 C ATOM 0 H PHE A 5 -7.019 -3.686 0.202 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.996 -2.165 2.623 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.136 -4.575 2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.683 -4.774 1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.897 -3.174 4.957 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.528 -4.845 2.863 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.385 -2.338 6.732 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.024 -4.053 4.668 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.945 -2.810 6.611 1.00 0.00 H new ATOM 76 N HIS A 6 -4.158 -2.412 0.931 1.00 0.00 N ATOM 77 CA HIS A 6 -2.774 -1.972 1.102 1.00 0.00 C ATOM 78 C HIS A 6 -2.534 -0.526 0.679 1.00 0.00 C ATOM 79 O HIS A 6 -1.501 0.039 1.012 1.00 0.00 O ATOM 80 CB HIS A 6 -1.773 -2.882 0.388 1.00 0.00 C ATOM 81 CG HIS A 6 -2.097 -3.195 -1.044 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.860 -4.453 -1.598 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.439 -2.330 -2.040 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.036 -4.285 -2.912 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.387 -3.027 -3.229 1.00 0.00 N ATOM 0 H HIS A 6 -4.354 -3.013 0.131 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.606 -2.037 2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.790 -2.413 0.427 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.701 -3.819 0.940 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.608 -5.312 -1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.702 -1.289 -1.920 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.910 -5.073 -3.639 1.00 0.00 H new ATOM 94 N GLN A 7 -3.530 0.060 0.030 1.00 0.00 N ATOM 95 CA GLN A 7 -3.812 1.441 -0.257 1.00 0.00 C ATOM 96 C GLN A 7 -3.365 2.274 0.954 1.00 0.00 C ATOM 97 O GLN A 7 -2.619 3.229 0.795 1.00 0.00 O ATOM 98 CB GLN A 7 -5.338 1.492 -0.669 1.00 0.00 C ATOM 99 CG GLN A 7 -5.611 2.868 -1.087 1.00 0.00 C ATOM 100 CD GLN A 7 -7.004 3.103 -1.664 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.738 3.964 -1.186 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.379 2.339 -2.691 1.00 0.00 N ATOM 0 H GLN A 7 -4.267 -0.526 -0.363 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.265 1.883 -1.090 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.544 0.793 -1.479 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.975 1.207 0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.474 3.526 -0.229 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.871 3.159 -1.833 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.742 1.634 -3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.303 2.460 -3.106 1.00 0.00 H new ATOM 111 N ALA A 8 -3.746 1.837 2.151 1.00 0.00 N ATOM 112 CA ALA A 8 -3.728 2.482 3.441 1.00 0.00 C ATOM 113 C ALA A 8 -2.604 2.081 4.355 1.00 0.00 C ATOM 114 O ALA A 8 -2.895 1.920 5.544 1.00 0.00 O ATOM 115 CB ALA A 8 -5.024 2.040 4.104 1.00 0.00 C ATOM 0 H ALA A 8 -4.124 0.894 2.238 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.604 3.553 3.282 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.095 2.486 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.871 2.364 3.499 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.035 0.954 4.192 1.00 0.00 H new ATOM 121 N LEU A 9 -1.367 1.878 3.893 1.00 0.00 N ATOM 122 CA LEU A 9 -0.490 1.165 4.823 1.00 0.00 C ATOM 123 C LEU A 9 -0.251 2.011 6.070 1.00 0.00 C ATOM 124 O LEU A 9 -0.174 1.496 7.183 1.00 0.00 O ATOM 125 CB LEU A 9 0.808 0.735 4.137 1.00 0.00 C ATOM 126 CG LEU A 9 0.786 -0.714 3.604 1.00 0.00 C ATOM 127 CD1 LEU A 9 1.466 -1.724 4.525 1.00 0.00 C ATOM 128 CD2 LEU A 9 -0.588 -1.335 3.442 1.00 0.00 C ATOM 0 H LEU A 9 -0.982 2.158 2.991 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.980 0.246 5.145 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.011 1.413 3.308 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.632 0.839 4.843 1.00 0.00 H new ATOM 0 HG LEU A 9 1.292 -0.564 2.650 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.409 -2.718 4.081 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.511 -1.447 4.660 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.964 -1.730 5.493 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.485 -2.352 3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.093 -1.358 4.408 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.174 -0.743 2.739 1.00 0.00 H new ATOM 140 N LEU A 10 -0.273 3.315 5.836 1.00 0.00 N ATOM 141 CA LEU A 10 -0.446 4.379 6.817 1.00 0.00 C ATOM 142 C LEU A 10 -1.378 5.493 6.309 1.00 0.00 C ATOM 143 O LEU A 10 -1.588 6.472 7.022 1.00 0.00 O ATOM 144 CB LEU A 10 0.929 4.970 7.166 1.00 0.00 C ATOM 145 CG LEU A 10 1.959 3.918 7.604 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.357 4.547 7.621 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.644 3.400 9.014 1.00 0.00 C ATOM 0 H LEU A 10 -0.163 3.684 4.891 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.911 3.947 7.703 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.316 5.505 6.299 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.808 5.702 7.964 1.00 0.00 H new ATOM 0 HG LEU A 10 1.919 3.088 6.898 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.088 3.801 7.932 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.607 4.906 6.622 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.372 5.383 8.321 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.387 2.656 9.303 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.668 4.230 9.720 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.653 2.946 9.022 1.00 0.00 H new ATOM 159 N ASP A 11 -1.922 5.359 5.090 1.00 0.00 N ATOM 160 CA ASP A 11 -2.644 6.405 4.347 1.00 0.00 C ATOM 161 C ASP A 11 -2.831 5.926 2.886 1.00 0.00 C ATOM 162 O ASP A 11 -1.990 5.165 2.428 1.00 0.00 O ATOM 163 CB ASP A 11 -1.849 7.714 4.329 1.00 0.00 C ATOM 164 CG ASP A 11 -2.671 8.939 4.723 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.834 9.846 3.911 1.00 0.00 O ATOM 166 OD2 ASP A 11 -3.170 8.946 5.991 1.00 0.00 O ATOM 0 H ASP A 11 -1.869 4.482 4.572 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.603 6.583 4.833 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.001 7.623 5.008 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.442 7.867 3.330 1.00 0.00 H new ATOM 172 N PRO A 12 -3.881 6.348 2.152 1.00 0.00 N ATOM 173 CA PRO A 12 -4.299 5.824 0.836 1.00 0.00 C ATOM 174 C PRO A 12 -3.313 5.724 -0.296 1.00 0.00 C ATOM 175 O PRO A 12 -3.669 5.027 -1.239 1.00 0.00 O ATOM 176 CB PRO A 12 -5.458 6.718 0.401 1.00 0.00 C ATOM 177 CG PRO A 12 -6.075 7.191 1.702 1.00 0.00 C ATOM 178 CD PRO A 12 -4.945 7.162 2.721 1.00 0.00 C ATOM 0 HA PRO A 12 -4.515 4.770 1.012 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.109 7.556 -0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.179 6.168 -0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.486 8.196 1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.895 6.541 2.007 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.589 8.171 2.931 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.289 6.742 3.666 1.00 0.00 H new ATOM 186 N ARG A 13 -2.130 6.328 -0.288 1.00 0.00 N ATOM 187 CA ARG A 13 -1.167 5.687 -1.183 1.00 0.00 C ATOM 188 C ARG A 13 0.235 5.741 -0.603 1.00 0.00 C ATOM 189 O ARG A 13 1.232 5.957 -1.292 1.00 0.00 O ATOM 190 CB ARG A 13 -1.216 6.238 -2.613 1.00 0.00 C ATOM 191 CG ARG A 13 -2.571 6.697 -3.180 1.00 0.00 C ATOM 192 CD ARG A 13 -2.399 7.493 -4.482 1.00 0.00 C ATOM 193 NE ARG A 13 -1.824 8.822 -4.253 1.00 0.00 N ATOM 194 CZ ARG A 13 -0.577 9.194 -4.589 1.00 0.00 C ATOM 195 NH1 ARG A 13 0.359 8.306 -4.958 1.00 0.00 N ATOM 196 NH2 ARG A 13 -0.268 10.491 -4.564 1.00 0.00 N ATOM 0 H ARG A 13 -1.836 7.146 0.245 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.460 4.640 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.532 7.085 -2.665 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.823 5.469 -3.278 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.202 5.828 -3.365 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.085 7.313 -2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.757 6.935 -5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.368 7.598 -4.971 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.417 9.519 -3.803 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.134 7.312 -4.990 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.295 8.625 -5.206 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.972 11.178 -4.294 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.672 10.796 -4.815 1.00 0.00 H new ATOM 210 N VAL A 14 0.265 5.366 0.671 1.00 0.00 N ATOM 211 CA VAL A 14 1.432 4.853 1.346 1.00 0.00 C ATOM 212 C VAL A 14 1.762 3.494 0.730 1.00 0.00 C ATOM 213 O VAL A 14 2.905 3.063 0.789 1.00 0.00 O ATOM 214 CB VAL A 14 1.111 4.738 2.839 1.00 0.00 C ATOM 215 CG1 VAL A 14 2.281 4.095 3.577 1.00 0.00 C ATOM 216 CG2 VAL A 14 0.830 6.121 3.398 1.00 0.00 C ATOM 0 H VAL A 14 -0.555 5.416 1.275 1.00 0.00 H new ATOM 0 HA VAL A 14 2.296 5.508 1.234 1.00 0.00 H new ATOM 0 HB VAL A 14 0.231 4.110 2.976 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.044 4.017 4.638 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.464 3.100 3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.173 4.708 3.449 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.601 6.044 4.461 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.707 6.754 3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.020 6.559 2.874 1.00 0.00 H new ATOM 226 N ARG A 15 0.765 2.844 0.109 1.00 0.00 N ATOM 227 CA ARG A 15 0.872 1.549 -0.540 1.00 0.00 C ATOM 228 C ARG A 15 2.152 1.472 -1.387 1.00 0.00 C ATOM 229 O ARG A 15 2.879 0.488 -1.296 1.00 0.00 O ATOM 230 CB ARG A 15 -0.371 1.279 -1.375 1.00 0.00 C ATOM 231 CG ARG A 15 -0.808 2.268 -2.421 1.00 0.00 C ATOM 232 CD ARG A 15 -1.488 1.395 -3.455 1.00 0.00 C ATOM 233 NE ARG A 15 -0.561 0.615 -4.284 1.00 0.00 N ATOM 234 CZ ARG A 15 0.174 1.092 -5.304 1.00 0.00 C ATOM 235 NH1 ARG A 15 0.197 2.403 -5.580 1.00 0.00 N ATOM 236 NH2 ARG A 15 0.892 0.245 -6.056 1.00 0.00 N ATOM 0 H ARG A 15 -0.176 3.233 0.049 1.00 0.00 H new ATOM 0 HA ARG A 15 0.939 0.773 0.223 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.222 0.323 -1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.204 1.151 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.490 3.013 -2.011 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.039 2.809 -2.844 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.168 0.711 -2.947 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.096 2.025 -4.104 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.466 -0.377 -4.067 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.348 3.053 -5.013 1.00 0.00 H new ATOM 0 HH12 ARG A 15 0.759 2.751 -6.357 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.878 -0.754 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.452 0.600 -6.831 1.00 0.00 H new ATOM 250 N GLY A 16 2.467 2.527 -2.150 1.00 0.00 N ATOM 251 CA GLY A 16 3.644 2.624 -2.998 1.00 0.00 C ATOM 252 C GLY A 16 4.952 2.302 -2.265 1.00 0.00 C ATOM 253 O GLY A 16 5.850 1.711 -2.859 1.00 0.00 O ATOM 0 H GLY A 16 1.883 3.362 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.532 1.943 -3.842 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.705 3.632 -3.408 1.00 0.00 H new ATOM 257 N LEU A 17 5.074 2.688 -0.987 1.00 0.00 N ATOM 258 CA LEU A 17 6.276 2.598 -0.194 1.00 0.00 C ATOM 259 C LEU A 17 6.386 1.234 0.468 1.00 0.00 C ATOM 260 O LEU A 17 7.200 1.080 1.379 1.00 0.00 O ATOM 261 CB LEU A 17 6.226 3.628 0.932 1.00 0.00 C ATOM 262 CG LEU A 17 6.512 5.058 0.496 1.00 0.00 C ATOM 263 CD1 LEU A 17 5.276 5.567 -0.215 1.00 0.00 C ATOM 264 CD2 LEU A 17 6.805 5.936 1.716 1.00 0.00 C ATOM 0 H LEU A 17 4.292 3.088 -0.468 1.00 0.00 H new ATOM 0 HA LEU A 17 7.123 2.769 -0.859 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.240 3.594 1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.948 3.345 1.698 1.00 0.00 H new ATOM 0 HG LEU A 17 7.382 5.090 -0.160 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.442 6.593 -0.544 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.069 4.937 -1.080 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.426 5.538 0.467 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.008 6.956 1.390 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.942 5.933 2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.674 5.545 2.246 1.00 0.00 H new ATOM 276 N TYR A 18 5.562 0.264 0.057 1.00 0.00 N ATOM 277 CA TYR A 18 5.282 -0.796 1.016 1.00 0.00 C ATOM 278 C TYR A 18 5.203 -2.166 0.383 1.00 0.00 C ATOM 279 O TYR A 18 4.655 -3.093 0.980 1.00 0.00 O ATOM 280 CB TYR A 18 3.956 -0.410 1.699 1.00 0.00 C ATOM 281 CG TYR A 18 4.202 -0.052 3.132 1.00 0.00 C ATOM 282 CD1 TYR A 18 4.875 -0.940 3.981 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.316 1.326 3.357 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.612 -0.436 5.062 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.006 1.836 4.454 1.00 0.00 C ATOM 286 CZ TYR A 18 5.663 0.948 5.322 1.00 0.00 C ATOM 287 OH TYR A 18 6.367 1.420 6.391 1.00 0.00 O ATOM 0 H TYR A 18 5.112 0.192 -0.856 1.00 0.00 H new ATOM 0 HA TYR A 18 6.098 -0.877 1.734 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.501 0.433 1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.252 -1.240 1.639 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.827 -2.004 3.804 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.856 2.012 2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.148 -1.118 5.705 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.036 2.900 4.635 1.00 0.00 H new ATOM 0 HH TYR A 18 6.298 2.397 6.423 1.00 0.00 H new ATOM 297 N PHE A 19 5.838 -2.313 -0.776 1.00 0.00 N ATOM 298 CA PHE A 19 6.036 -3.604 -1.378 1.00 0.00 C ATOM 299 C PHE A 19 7.483 -3.747 -1.861 1.00 0.00 C ATOM 300 O PHE A 19 7.740 -3.735 -3.064 1.00 0.00 O ATOM 301 CB PHE A 19 5.004 -3.767 -2.501 1.00 0.00 C ATOM 302 CG PHE A 19 3.657 -3.092 -2.278 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.697 -3.648 -1.406 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.326 -1.929 -2.998 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.369 -3.209 -1.462 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.990 -1.523 -3.094 1.00 0.00 C ATOM 307 CZ PHE A 19 1.008 -2.180 -2.346 1.00 0.00 C ATOM 0 H PHE A 19 6.224 -1.537 -1.313 1.00 0.00 H new ATOM 0 HA PHE A 19 5.882 -4.406 -0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.435 -3.376 -3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.832 -4.832 -2.657 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.986 -4.410 -0.697 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.102 -1.350 -3.476 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.623 -3.662 -0.826 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.718 -0.704 -3.744 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.029 -1.896 -2.448 1.00 0.00 H new ATOM 317 N PRO A 20 8.433 -3.922 -0.923 1.00 0.00 N ATOM 318 CA PRO A 20 9.813 -4.273 -1.226 1.00 0.00 C ATOM 319 C PRO A 20 9.892 -5.481 -2.164 1.00 0.00 C ATOM 320 O PRO A 20 9.212 -6.483 -1.940 1.00 0.00 O ATOM 321 CB PRO A 20 10.472 -4.569 0.126 1.00 0.00 C ATOM 322 CG PRO A 20 9.666 -3.720 1.103 1.00 0.00 C ATOM 323 CD PRO A 20 8.258 -3.728 0.513 1.00 0.00 C ATOM 0 HA PRO A 20 10.323 -3.463 -1.748 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.419 -5.629 0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.526 -4.293 0.128 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.682 -4.142 2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.064 -2.708 1.176 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.657 -4.528 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.741 -2.791 0.721 1.00 0.00 H new ATOM 331 N ALA A 21 10.717 -5.386 -3.214 1.00 0.00 N ATOM 332 CA ALA A 21 10.908 -6.443 -4.199 1.00 0.00 C ATOM 333 C ALA A 21 11.949 -7.427 -3.671 1.00 0.00 C ATOM 334 O ALA A 21 13.022 -7.594 -4.248 1.00 0.00 O ATOM 335 CB ALA A 21 11.351 -5.813 -5.521 1.00 0.00 C ATOM 0 H ALA A 21 11.278 -4.555 -3.401 1.00 0.00 H new ATOM 0 HA ALA A 21 9.980 -6.987 -4.373 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.497 -6.595 -6.266 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.585 -5.120 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.287 -5.275 -5.372 1.00 0.00 H new ATOM 341 N GLY A 22 11.617 -8.060 -2.541 1.00 0.00 N ATOM 342 CA GLY A 22 12.567 -8.856 -1.767 1.00 0.00 C ATOM 343 C GLY A 22 13.691 -7.939 -1.287 1.00 0.00 C ATOM 344 O GLY A 22 14.866 -8.236 -1.493 1.00 0.00 O ATOM 0 H GLY A 22 10.680 -8.033 -2.139 1.00 0.00 H new ATOM 0 HA2 GLY A 22 12.068 -9.320 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.971 -9.663 -2.378 1.00 0.00 H new ATOM 348 N GLY A 23 13.309 -6.810 -0.677 1.00 0.00 N ATOM 349 CA GLY A 23 14.207 -5.718 -0.345 1.00 0.00 C ATOM 350 C GLY A 23 14.301 -4.760 -1.530 1.00 0.00 C ATOM 351 O GLY A 23 13.225 -4.356 -2.025 1.00 0.00 O ATOM 352 OXT GLY A 23 15.446 -4.447 -1.922 1.00 0.00 O ATOM 0 H GLY A 23 12.344 -6.635 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.844 -5.189 0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 23 15.195 -6.107 -0.099 1.00 0.00 H new TER 356 GLY A 23