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 Single : A 1 ASN : amide:sc= 0.0648 K(o=0.065,f=-3!) USER MOD Single : A 1 ASN N :NH3+ 168:sc= 0.0931 (180deg=0.0623) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HE2:sc= -1.25 K(o=-1.3,f=-2) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.150 -7.488 -1.055 1.00 0.00 N ATOM 2 CA ASN A 1 -9.184 -6.948 -2.028 1.00 0.00 C ATOM 3 C ASN A 1 -7.868 -6.581 -1.331 1.00 0.00 C ATOM 4 O ASN A 1 -7.854 -5.618 -0.565 1.00 0.00 O ATOM 5 CB ASN A 1 -9.750 -5.683 -2.699 1.00 0.00 C ATOM 6 CG ASN A 1 -10.805 -6.004 -3.749 1.00 0.00 C ATOM 7 OD1 ASN A 1 -11.570 -6.954 -3.597 1.00 0.00 O ATOM 8 ND2 ASN A 1 -10.845 -5.204 -4.815 1.00 0.00 N ATOM 0 H1 ASN A 1 -11.092 -7.541 -1.493 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.851 -8.440 -0.761 1.00 0.00 H new ATOM 0 H3 ASN A 1 -10.190 -6.865 -0.223 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.001 -7.716 -2.779 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -10.185 -5.035 -1.938 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.936 -5.127 -3.164 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -11.533 -5.368 -5.550 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.188 -4.428 -4.895 1.00 0.00 H new ATOM 17 N SER A 2 -6.757 -7.286 -1.618 1.00 0.00 N ATOM 18 CA SER A 2 -5.421 -6.890 -1.184 1.00 0.00 C ATOM 19 C SER A 2 -5.075 -5.450 -1.598 1.00 0.00 C ATOM 20 O SER A 2 -4.235 -4.817 -0.964 1.00 0.00 O ATOM 21 CB SER A 2 -4.409 -7.855 -1.808 1.00 0.00 C ATOM 22 OG SER A 2 -4.763 -9.184 -1.486 1.00 0.00 O ATOM 0 H SER A 2 -6.771 -8.149 -2.161 1.00 0.00 H new ATOM 0 HA SER A 2 -5.388 -6.929 -0.095 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.387 -7.726 -2.890 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.407 -7.635 -1.440 1.00 0.00 H new ATOM 0 HG SER A 2 -4.116 -9.801 -1.887 1.00 0.00 H new ATOM 28 N THR A 3 -5.710 -4.932 -2.656 1.00 0.00 N ATOM 29 CA THR A 3 -5.446 -3.622 -3.208 1.00 0.00 C ATOM 30 C THR A 3 -6.160 -2.529 -2.424 1.00 0.00 C ATOM 31 O THR A 3 -5.541 -1.521 -2.082 1.00 0.00 O ATOM 32 CB THR A 3 -5.887 -3.665 -4.678 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.009 -4.521 -5.381 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.853 -2.284 -5.320 1.00 0.00 C ATOM 0 H THR A 3 -6.441 -5.437 -3.158 1.00 0.00 H new ATOM 0 HA THR A 3 -4.386 -3.378 -3.139 1.00 0.00 H new ATOM 0 HB THR A 3 -6.914 -4.028 -4.721 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.277 -4.562 -6.323 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.172 -2.358 -6.360 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.525 -1.616 -4.781 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.838 -1.889 -5.279 1.00 0.00 H new ATOM 42 N THR A 4 -7.446 -2.729 -2.118 1.00 0.00 N ATOM 43 CA THR A 4 -8.177 -1.821 -1.249 1.00 0.00 C ATOM 44 C THR A 4 -7.531 -1.843 0.135 1.00 0.00 C ATOM 45 O THR A 4 -7.542 -0.833 0.836 1.00 0.00 O ATOM 46 CB THR A 4 -9.651 -2.251 -1.188 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.141 -2.420 -2.503 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.505 -1.193 -0.479 1.00 0.00 C ATOM 0 H THR A 4 -7.997 -3.515 -2.463 1.00 0.00 H new ATOM 0 HA THR A 4 -8.140 -0.802 -1.635 1.00 0.00 H new ATOM 0 HB THR A 4 -9.712 -3.185 -0.630 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.081 -2.696 -2.469 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.543 -1.523 -0.450 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.140 -1.053 0.539 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.439 -0.249 -1.021 1.00 0.00 H new ATOM 56 N PHE A 5 -6.922 -2.979 0.499 1.00 0.00 N ATOM 57 CA PHE A 5 -6.145 -3.074 1.714 1.00 0.00 C ATOM 58 C PHE A 5 -4.901 -2.215 1.647 1.00 0.00 C ATOM 59 O PHE A 5 -4.719 -1.375 2.531 1.00 0.00 O ATOM 60 CB PHE A 5 -5.809 -4.542 2.023 1.00 0.00 C ATOM 61 CG PHE A 5 -4.785 -4.619 3.142 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.116 -4.035 4.381 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.427 -4.834 2.829 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.116 -3.638 5.276 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.427 -4.481 3.747 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.766 -3.870 4.968 1.00 0.00 C ATOM 0 H PHE A 5 -6.961 -3.842 -0.043 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.749 -2.688 2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.714 -5.078 2.310 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.420 -5.030 1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.154 -3.892 4.643 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.156 -5.272 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.383 -3.153 6.203 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.391 -4.679 3.515 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.993 -3.581 5.664 1.00 0.00 H new ATOM 76 N HIS A 6 -4.037 -2.414 0.651 1.00 0.00 N ATOM 77 CA HIS A 6 -2.697 -1.864 0.863 1.00 0.00 C ATOM 78 C HIS A 6 -2.659 -0.346 0.724 1.00 0.00 C ATOM 79 O HIS A 6 -1.793 0.310 1.289 1.00 0.00 O ATOM 80 CB HIS A 6 -1.616 -2.479 -0.030 1.00 0.00 C ATOM 81 CG HIS A 6 -1.939 -2.603 -1.490 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.541 -3.716 -2.232 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.421 -1.655 -2.343 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.782 -3.385 -3.503 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.300 -2.151 -3.624 1.00 0.00 N ATOM 0 H HIS A 6 -4.211 -2.901 -0.228 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.465 -2.138 1.892 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.711 -1.879 0.069 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.383 -3.473 0.353 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -1.151 -4.591 -1.880 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.824 -0.692 -2.066 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.583 -4.037 -4.341 1.00 0.00 H new ATOM 94 N GLN A 7 -3.670 0.191 0.066 1.00 0.00 N ATOM 95 CA GLN A 7 -4.049 1.586 -0.074 1.00 0.00 C ATOM 96 C GLN A 7 -3.835 2.308 1.256 1.00 0.00 C ATOM 97 O GLN A 7 -3.495 3.471 1.262 1.00 0.00 O ATOM 98 CB GLN A 7 -5.554 1.679 -0.483 1.00 0.00 C ATOM 99 CG GLN A 7 -5.735 2.535 -1.720 1.00 0.00 C ATOM 100 CD GLN A 7 -7.124 3.165 -1.807 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.244 4.377 -1.969 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.181 2.355 -1.699 1.00 0.00 N ATOM 0 H GLN A 7 -4.320 -0.409 -0.442 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.435 2.054 -0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.945 0.679 -0.670 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.132 2.099 0.340 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.983 3.324 -1.724 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.562 1.925 -2.607 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.044 1.353 -1.565 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.125 2.738 -1.750 1.00 0.00 H new ATOM 111 N ALA A 8 -4.089 1.633 2.371 1.00 0.00 N ATOM 112 CA ALA A 8 -4.266 2.150 3.706 1.00 0.00 C ATOM 113 C ALA A 8 -3.100 1.998 4.657 1.00 0.00 C ATOM 114 O ALA A 8 -3.369 2.042 5.858 1.00 0.00 O ATOM 115 CB ALA A 8 -5.432 1.342 4.274 1.00 0.00 C ATOM 0 H ALA A 8 -4.183 0.618 2.352 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.409 3.228 3.624 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.639 1.669 5.293 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.317 1.497 3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.173 0.283 4.278 1.00 0.00 H new ATOM 121 N LEU A 9 -1.853 1.772 4.217 1.00 0.00 N ATOM 122 CA LEU A 9 -0.947 1.191 5.208 1.00 0.00 C ATOM 123 C LEU A 9 -0.651 2.181 6.316 1.00 0.00 C ATOM 124 O LEU A 9 -0.684 1.839 7.495 1.00 0.00 O ATOM 125 CB LEU A 9 0.345 0.638 4.566 1.00 0.00 C ATOM 126 CG LEU A 9 0.256 -0.903 4.472 1.00 0.00 C ATOM 127 CD1 LEU A 9 -0.559 -1.314 3.260 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.600 -1.590 4.259 1.00 0.00 C ATOM 0 H LEU A 9 -1.480 1.959 3.286 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.456 0.336 5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.482 1.066 3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.212 0.927 5.160 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.181 -1.202 5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.612 -2.402 3.209 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.566 -0.905 3.343 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.085 -0.931 2.356 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.453 -2.669 4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.046 -1.237 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.264 -1.357 5.091 1.00 0.00 H new ATOM 140 N LEU A 10 -0.464 3.409 5.883 1.00 0.00 N ATOM 141 CA LEU A 10 -0.402 4.622 6.693 1.00 0.00 C ATOM 142 C LEU A 10 -1.173 5.788 6.079 1.00 0.00 C ATOM 143 O LEU A 10 -1.188 6.878 6.650 1.00 0.00 O ATOM 144 CB LEU A 10 1.043 5.036 6.860 1.00 0.00 C ATOM 145 CG LEU A 10 1.792 3.949 7.622 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.214 4.438 7.701 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.314 3.732 9.071 1.00 0.00 C ATOM 0 H LEU A 10 -0.342 3.607 4.890 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.864 4.388 7.652 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.503 5.196 5.885 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.103 5.981 7.399 1.00 0.00 H new ATOM 0 HG LEU A 10 1.641 3.003 7.102 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.820 3.708 8.237 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.610 4.569 6.694 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.242 5.391 8.229 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.904 2.941 9.534 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.438 4.655 9.637 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.262 3.446 9.068 1.00 0.00 H new ATOM 159 N ASP A 11 -1.796 5.562 4.922 1.00 0.00 N ATOM 160 CA ASP A 11 -2.251 6.645 4.031 1.00 0.00 C ATOM 161 C ASP A 11 -2.721 6.091 2.683 1.00 0.00 C ATOM 162 O ASP A 11 -1.983 5.280 2.142 1.00 0.00 O ATOM 163 CB ASP A 11 -1.094 7.589 3.702 1.00 0.00 C ATOM 164 CG ASP A 11 -1.537 8.821 2.921 1.00 0.00 C ATOM 165 OD1 ASP A 11 -1.536 8.784 1.692 1.00 0.00 O ATOM 166 OD2 ASP A 11 -1.908 9.901 3.665 1.00 0.00 O ATOM 0 H ASP A 11 -2.002 4.627 4.571 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.059 7.156 4.555 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.615 7.905 4.629 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.344 7.049 3.124 1.00 0.00 H new ATOM 172 N PRO A 12 -3.827 6.578 2.084 1.00 0.00 N ATOM 173 CA PRO A 12 -4.323 6.216 0.748 1.00 0.00 C ATOM 174 C PRO A 12 -3.293 5.912 -0.316 1.00 0.00 C ATOM 175 O PRO A 12 -3.600 5.019 -1.099 1.00 0.00 O ATOM 176 CB PRO A 12 -5.224 7.381 0.345 1.00 0.00 C ATOM 177 CG PRO A 12 -5.853 7.775 1.673 1.00 0.00 C ATOM 178 CD PRO A 12 -4.730 7.553 2.683 1.00 0.00 C ATOM 0 HA PRO A 12 -4.833 5.255 0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.657 8.201 -0.096 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -5.973 7.082 -0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.187 8.813 1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.725 7.161 1.901 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.209 8.486 2.896 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.126 7.186 3.630 1.00 0.00 H new ATOM 186 N ARG A 13 -2.114 6.541 -0.407 1.00 0.00 N ATOM 187 CA ARG A 13 -1.159 5.817 -1.237 1.00 0.00 C ATOM 188 C ARG A 13 0.293 5.973 -0.785 1.00 0.00 C ATOM 189 O ARG A 13 1.208 6.118 -1.595 1.00 0.00 O ATOM 190 CB ARG A 13 -1.319 6.181 -2.731 1.00 0.00 C ATOM 191 CG ARG A 13 -2.692 6.667 -3.236 1.00 0.00 C ATOM 192 CD ARG A 13 -2.594 7.237 -4.656 1.00 0.00 C ATOM 193 NE ARG A 13 -1.876 8.514 -4.691 1.00 0.00 N ATOM 194 CZ ARG A 13 -0.638 8.695 -5.178 1.00 0.00 C ATOM 195 NH1 ARG A 13 0.164 7.670 -5.501 1.00 0.00 N ATOM 196 NH2 ARG A 13 -0.198 9.941 -5.353 1.00 0.00 N ATOM 0 H ARG A 13 -1.827 7.423 0.018 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.401 4.762 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.589 6.957 -2.961 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.045 5.303 -3.315 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.401 5.839 -3.222 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.081 7.430 -2.562 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.086 6.519 -5.300 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.597 7.375 -5.061 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.356 9.332 -4.315 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.160 6.711 -5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.098 7.850 -5.868 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.798 10.732 -5.118 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.739 10.104 -5.722 1.00 0.00 H new ATOM 210 N VAL A 14 0.503 5.768 0.517 1.00 0.00 N ATOM 211 CA VAL A 14 1.811 5.342 1.019 1.00 0.00 C ATOM 212 C VAL A 14 2.108 3.934 0.496 1.00 0.00 C ATOM 213 O VAL A 14 3.260 3.544 0.367 1.00 0.00 O ATOM 214 CB VAL A 14 1.826 5.364 2.532 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.796 4.412 3.104 1.00 0.00 C ATOM 216 CG2 VAL A 14 3.212 4.958 3.041 1.00 0.00 C ATOM 0 H VAL A 14 -0.209 5.889 1.237 1.00 0.00 H new ATOM 0 HA VAL A 14 2.581 6.028 0.667 1.00 0.00 H new ATOM 0 HB VAL A 14 1.586 6.377 2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.831 4.450 4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.197 4.703 2.762 1.00 0.00 H new ATOM 0 HG13 VAL A 14 1.013 3.398 2.769 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.219 4.975 4.131 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.447 3.952 2.692 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.958 5.657 2.663 1.00 0.00 H new ATOM 226 N ARG A 15 1.039 3.194 0.202 1.00 0.00 N ATOM 227 CA ARG A 15 0.986 1.853 -0.362 1.00 0.00 C ATOM 228 C ARG A 15 2.124 1.634 -1.387 1.00 0.00 C ATOM 229 O ARG A 15 2.830 0.633 -1.290 1.00 0.00 O ATOM 230 CB ARG A 15 -0.420 1.629 -0.971 1.00 0.00 C ATOM 231 CG ARG A 15 -0.740 2.537 -2.144 1.00 0.00 C ATOM 232 CD ARG A 15 -0.452 1.871 -3.483 1.00 0.00 C ATOM 233 NE ARG A 15 -1.668 1.263 -4.040 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.766 0.759 -5.281 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.686 0.682 -6.073 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.953 0.336 -5.733 1.00 0.00 N ATOM 0 H ARG A 15 0.101 3.557 0.370 1.00 0.00 H new ATOM 0 HA ARG A 15 1.145 1.110 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.502 0.592 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.169 1.780 -0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.790 2.825 -2.102 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.155 3.453 -2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.056 2.608 -4.182 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.315 1.108 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.494 1.221 -3.443 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.219 1.008 -5.734 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.770 0.298 -7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.778 0.397 -5.136 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.033 -0.048 -6.675 1.00 0.00 H new ATOM 250 N GLY A 16 2.350 2.567 -2.327 1.00 0.00 N ATOM 251 CA GLY A 16 3.416 2.518 -3.325 1.00 0.00 C ATOM 252 C GLY A 16 4.814 2.414 -2.698 1.00 0.00 C ATOM 253 O GLY A 16 5.641 1.629 -3.158 1.00 0.00 O ATOM 0 H GLY A 16 1.772 3.403 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.253 1.664 -3.982 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.367 3.412 -3.946 1.00 0.00 H new ATOM 257 N LEU A 17 5.056 3.174 -1.623 1.00 0.00 N ATOM 258 CA LEU A 17 6.212 3.110 -0.736 1.00 0.00 C ATOM 259 C LEU A 17 6.227 1.863 0.131 1.00 0.00 C ATOM 260 O LEU A 17 6.921 1.874 1.148 1.00 0.00 O ATOM 261 CB LEU A 17 6.218 4.343 0.195 1.00 0.00 C ATOM 262 CG LEU A 17 7.404 5.289 0.034 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.286 6.271 1.198 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.760 4.574 0.120 1.00 0.00 C ATOM 0 H LEU A 17 4.400 3.899 -1.334 1.00 0.00 H new ATOM 0 HA LEU A 17 7.094 3.086 -1.376 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.301 4.908 0.025 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.192 3.995 1.228 1.00 0.00 H new ATOM 0 HG LEU A 17 7.374 5.760 -0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.106 6.988 1.154 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.336 6.802 1.132 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.332 5.725 2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.563 5.301 -0.002 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.854 4.089 1.091 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.827 3.824 -0.668 1.00 0.00 H new ATOM 276 N TYR A 18 5.495 0.800 -0.226 1.00 0.00 N ATOM 277 CA TYR A 18 5.297 -0.236 0.771 1.00 0.00 C ATOM 278 C TYR A 18 5.235 -1.621 0.154 1.00 0.00 C ATOM 279 O TYR A 18 4.720 -2.550 0.775 1.00 0.00 O ATOM 280 CB TYR A 18 4.009 0.130 1.533 1.00 0.00 C ATOM 281 CG TYR A 18 4.198 0.216 3.033 1.00 0.00 C ATOM 282 CD1 TYR A 18 5.229 -0.499 3.670 1.00 0.00 C ATOM 283 CD2 TYR A 18 3.683 1.369 3.647 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.850 0.033 4.811 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.291 1.898 4.793 1.00 0.00 C ATOM 286 CZ TYR A 18 5.375 1.225 5.384 1.00 0.00 C ATOM 287 OH TYR A 18 5.977 1.737 6.496 1.00 0.00 O ATOM 0 H TYR A 18 5.060 0.646 -1.136 1.00 0.00 H new ATOM 0 HA TYR A 18 6.144 -0.280 1.456 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.639 1.087 1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.243 -0.613 1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.542 -1.457 3.281 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.811 1.852 3.232 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.696 -0.475 5.250 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.928 2.821 5.221 1.00 0.00 H new ATOM 0 HH TYR A 18 5.525 2.565 6.761 1.00 0.00 H new ATOM 297 N PHE A 19 5.856 -1.770 -1.018 1.00 0.00 N ATOM 298 CA PHE A 19 6.107 -3.056 -1.621 1.00 0.00 C ATOM 299 C PHE A 19 7.585 -3.158 -2.027 1.00 0.00 C ATOM 300 O PHE A 19 7.901 -3.161 -3.217 1.00 0.00 O ATOM 301 CB PHE A 19 5.148 -3.236 -2.810 1.00 0.00 C ATOM 302 CG PHE A 19 3.790 -2.556 -2.683 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.866 -2.991 -1.712 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.421 -1.517 -3.560 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.563 -2.482 -1.702 1.00 0.00 C ATOM 306 CE2 PHE A 19 2.095 -1.067 -3.601 1.00 0.00 C ATOM 307 CZ PHE A 19 1.163 -1.551 -2.673 1.00 0.00 C ATOM 0 H PHE A 19 6.198 -0.985 -1.572 1.00 0.00 H new ATOM 0 HA PHE A 19 5.919 -3.864 -0.914 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.639 -2.858 -3.707 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.985 -4.303 -2.961 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.165 -3.720 -0.973 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.163 -1.066 -4.203 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.864 -2.806 -0.946 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.791 -0.348 -4.347 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.139 -1.208 -2.705 1.00 0.00 H new ATOM 317 N PRO A 20 8.499 -3.266 -1.044 1.00 0.00 N ATOM 318 CA PRO A 20 9.916 -3.540 -1.258 1.00 0.00 C ATOM 319 C PRO A 20 10.141 -4.687 -2.248 1.00 0.00 C ATOM 320 O PRO A 20 9.603 -5.779 -2.066 1.00 0.00 O ATOM 321 CB PRO A 20 10.484 -3.883 0.123 1.00 0.00 C ATOM 322 CG PRO A 20 9.594 -3.093 1.073 1.00 0.00 C ATOM 323 CD PRO A 20 8.234 -3.071 0.377 1.00 0.00 C ATOM 0 HA PRO A 20 10.415 -2.677 -1.700 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.436 -4.953 0.323 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.530 -3.588 0.213 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.533 -3.569 2.052 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.977 -2.085 1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.587 -3.858 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.723 -2.124 0.551 1.00 0.00 H new ATOM 331 N ALA A 21 10.941 -4.438 -3.292 1.00 0.00 N ATOM 332 CA ALA A 21 11.249 -5.403 -4.337 1.00 0.00 C ATOM 333 C ALA A 21 12.408 -6.291 -3.884 1.00 0.00 C ATOM 334 O ALA A 21 13.476 -6.316 -4.494 1.00 0.00 O ATOM 335 CB ALA A 21 11.595 -4.642 -5.617 1.00 0.00 C ATOM 0 H ALA A 21 11.399 -3.537 -3.430 1.00 0.00 H new ATOM 0 HA ALA A 21 10.391 -6.047 -4.534 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.829 -5.352 -6.410 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.745 -4.029 -5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.459 -4.002 -5.437 1.00 0.00 H new ATOM 341 N GLY A 22 12.175 -7.020 -2.792 1.00 0.00 N ATOM 342 CA GLY A 22 13.147 -7.899 -2.169 1.00 0.00 C ATOM 343 C GLY A 22 12.496 -8.639 -1.005 1.00 0.00 C ATOM 344 O GLY A 22 12.770 -8.338 0.155 1.00 0.00 O ATOM 0 H GLY A 22 11.277 -7.010 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.528 -8.613 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.000 -7.321 -1.814 1.00 0.00 H new ATOM 348 N GLY A 23 11.631 -9.609 -1.324 1.00 0.00 N ATOM 349 CA GLY A 23 10.931 -10.427 -0.348 1.00 0.00 C ATOM 350 C GLY A 23 10.158 -11.540 -1.053 1.00 0.00 C ATOM 351 O GLY A 23 9.741 -12.478 -0.339 1.00 0.00 O ATOM 352 OXT GLY A 23 9.995 -11.437 -2.290 1.00 0.00 O ATOM 0 H GLY A 23 11.399 -9.846 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 23 11.644 -10.858 0.355 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.246 -9.809 0.232 1.00 0.00 H new TER 356 GLY A 23