USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 6 HIS : no HD1:sc= -2.29 X(o=-2.3,f=-1.9) USER MOD Single : A 1 ASN : amide:sc=-0.00588 K(o=-0.0059,f=-2.5) USER MOD Single : A 1 ASN N :NH3+ -102:sc= 0.0407 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00265 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 -10.823 -6.326 -1.079 1.00 0.00 N ATOM 2 CA ASN A 1 -9.781 -6.452 -2.116 1.00 0.00 C ATOM 3 C ASN A 1 -8.393 -6.211 -1.488 1.00 0.00 C ATOM 4 O ASN A 1 -8.290 -5.356 -0.609 1.00 0.00 O ATOM 5 CB ASN A 1 -10.036 -5.411 -3.231 1.00 0.00 C ATOM 6 CG ASN A 1 -9.315 -5.788 -4.527 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.617 -6.797 -4.601 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.459 -4.949 -5.553 1.00 0.00 N ATOM 0 H1 ASN A 1 -11.135 -7.273 -0.784 1.00 0.00 H new ATOM 0 H2 ASN A 1 -10.436 -5.817 -0.258 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.633 -5.799 -1.463 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.813 -7.455 -2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -11.107 -5.333 -3.419 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.698 -4.430 -2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.982 -5.135 -6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.046 -4.121 -5.456 1.00 0.00 H new ATOM 17 N SER A 2 -7.327 -6.904 -1.934 1.00 0.00 N ATOM 18 CA SER A 2 -5.944 -6.615 -1.561 1.00 0.00 C ATOM 19 C SER A 2 -5.603 -5.126 -1.685 1.00 0.00 C ATOM 20 O SER A 2 -4.796 -4.611 -0.917 1.00 0.00 O ATOM 21 CB SER A 2 -5.021 -7.427 -2.477 1.00 0.00 C ATOM 22 OG SER A 2 -5.275 -7.117 -3.834 1.00 0.00 O ATOM 0 H SER A 2 -7.413 -7.693 -2.575 1.00 0.00 H new ATOM 0 HA SER A 2 -5.807 -6.889 -0.515 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.980 -7.212 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.174 -8.493 -2.306 1.00 0.00 H new ATOM 0 HG SER A 2 -4.677 -7.641 -4.407 1.00 0.00 H new ATOM 28 N THR A 3 -6.210 -4.434 -2.651 1.00 0.00 N ATOM 29 CA THR A 3 -5.949 -3.041 -2.928 1.00 0.00 C ATOM 30 C THR A 3 -6.698 -2.126 -1.968 1.00 0.00 C ATOM 31 O THR A 3 -6.152 -1.097 -1.576 1.00 0.00 O ATOM 32 CB THR A 3 -6.338 -2.802 -4.391 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.494 -3.573 -5.224 1.00 0.00 O ATOM 34 CG2 THR A 3 -6.186 -1.336 -4.777 1.00 0.00 C ATOM 0 H THR A 3 -6.909 -4.845 -3.269 1.00 0.00 H new ATOM 0 HA THR A 3 -4.896 -2.805 -2.777 1.00 0.00 H new ATOM 0 HB THR A 3 -7.382 -3.089 -4.514 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.738 -3.427 -6.162 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.470 -1.203 -5.821 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.830 -0.725 -4.145 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.149 -1.030 -4.642 1.00 0.00 H new ATOM 42 N THR A 4 -7.911 -2.507 -1.552 1.00 0.00 N ATOM 43 CA THR A 4 -8.617 -1.802 -0.493 1.00 0.00 C ATOM 44 C THR A 4 -7.810 -1.930 0.799 1.00 0.00 C ATOM 45 O THR A 4 -7.788 -1.005 1.608 1.00 0.00 O ATOM 46 CB THR A 4 -10.027 -2.393 -0.327 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.662 -2.465 -1.587 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.878 -1.518 0.599 1.00 0.00 C ATOM 0 H THR A 4 -8.420 -3.302 -1.938 1.00 0.00 H new ATOM 0 HA THR A 4 -8.724 -0.746 -0.743 1.00 0.00 H new ATOM 0 HB THR A 4 -9.930 -3.388 0.108 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.560 -2.843 -1.480 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.871 -1.955 0.702 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.405 -1.458 1.579 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.964 -0.517 0.176 1.00 0.00 H new ATOM 56 N PHE A 5 -7.124 -3.068 0.966 1.00 0.00 N ATOM 57 CA PHE A 5 -6.266 -3.298 2.108 1.00 0.00 C ATOM 58 C PHE A 5 -5.042 -2.401 2.069 1.00 0.00 C ATOM 59 O PHE A 5 -4.825 -1.644 3.016 1.00 0.00 O ATOM 60 CB PHE A 5 -5.913 -4.795 2.193 1.00 0.00 C ATOM 61 CG PHE A 5 -4.721 -5.005 3.105 1.00 0.00 C ATOM 62 CD1 PHE A 5 -4.838 -4.575 4.440 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.440 -5.125 2.531 1.00 0.00 C ATOM 64 CE1 PHE A 5 -3.703 -4.197 5.171 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.302 -4.768 3.268 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.428 -4.296 4.586 1.00 0.00 C ATOM 0 H PHE A 5 -7.156 -3.847 0.308 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.798 -3.031 3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -6.769 -5.356 2.567 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.690 -5.180 1.198 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.812 -4.536 4.906 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.334 -5.493 1.521 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.808 -3.830 6.181 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.323 -4.856 2.821 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.550 -4.011 5.147 1.00 0.00 H new ATOM 76 N HIS A 6 -4.233 -2.485 1.017 1.00 0.00 N ATOM 77 CA HIS A 6 -2.897 -1.912 1.160 1.00 0.00 C ATOM 78 C HIS A 6 -2.902 -0.399 1.134 1.00 0.00 C ATOM 79 O HIS A 6 -2.055 0.229 1.761 1.00 0.00 O ATOM 80 CB HIS A 6 -1.906 -2.445 0.127 1.00 0.00 C ATOM 81 CG HIS A 6 -2.372 -2.428 -1.298 1.00 0.00 C ATOM 82 ND1 HIS A 6 -2.194 -3.521 -2.147 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.703 -1.339 -2.046 1.00 0.00 C ATOM 84 CE1 HIS A 6 -2.414 -3.041 -3.374 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.714 -1.730 -3.369 1.00 0.00 N ATOM 0 H HIS A 6 -4.454 -2.911 0.117 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.562 -2.234 2.146 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.989 -1.860 0.196 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.650 -3.471 0.393 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.918 -0.349 -1.671 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -2.357 -3.640 -4.271 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -2.910 -1.143 -4.180 1.00 0.00 H new ATOM 94 N GLN A 7 -3.920 0.144 0.490 1.00 0.00 N ATOM 95 CA GLN A 7 -4.288 1.548 0.377 1.00 0.00 C ATOM 96 C GLN A 7 -3.983 2.229 1.717 1.00 0.00 C ATOM 97 O GLN A 7 -3.447 3.315 1.760 1.00 0.00 O ATOM 98 CB GLN A 7 -5.809 1.671 0.073 1.00 0.00 C ATOM 99 CG GLN A 7 -6.098 2.342 -1.268 1.00 0.00 C ATOM 100 CD GLN A 7 -7.439 3.074 -1.271 1.00 0.00 C ATOM 101 OE1 GLN A 7 -7.504 4.246 -1.634 1.00 0.00 O ATOM 102 NE2 GLN A 7 -8.517 2.396 -0.864 1.00 0.00 N ATOM 0 H GLN A 7 -4.577 -0.447 -0.019 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.727 2.019 -0.430 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.257 0.677 0.079 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.288 2.241 0.869 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.300 3.048 -1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.095 1.590 -2.057 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.427 1.424 -0.569 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -9.430 2.851 -0.848 1.00 0.00 H new ATOM 111 N ALA A 8 -4.286 1.549 2.815 1.00 0.00 N ATOM 112 CA ALA A 8 -4.402 2.012 4.173 1.00 0.00 C ATOM 113 C ALA A 8 -3.174 1.860 5.029 1.00 0.00 C ATOM 114 O ALA A 8 -3.340 1.794 6.247 1.00 0.00 O ATOM 115 CB ALA A 8 -5.483 1.130 4.791 1.00 0.00 C ATOM 0 H ALA A 8 -4.476 0.548 2.758 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.603 3.083 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.636 1.417 5.831 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.415 1.256 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.172 0.086 4.744 1.00 0.00 H new ATOM 121 N LEU A 9 -1.973 1.745 4.459 1.00 0.00 N ATOM 122 CA LEU A 9 -0.900 1.243 5.292 1.00 0.00 C ATOM 123 C LEU A 9 -0.623 2.195 6.437 1.00 0.00 C ATOM 124 O LEU A 9 -0.544 1.812 7.601 1.00 0.00 O ATOM 125 CB LEU A 9 0.332 0.971 4.413 1.00 0.00 C ATOM 126 CG LEU A 9 0.646 -0.518 4.126 1.00 0.00 C ATOM 127 CD1 LEU A 9 -0.490 -1.510 4.296 1.00 0.00 C ATOM 128 CD2 LEU A 9 1.024 -0.688 2.665 1.00 0.00 C ATOM 0 H LEU A 9 -1.735 1.976 3.494 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.188 0.299 5.754 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.194 1.483 3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.202 1.419 4.893 1.00 0.00 H new ATOM 0 HG LEU A 9 1.422 -0.734 4.860 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.134 -2.514 4.064 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.848 -1.481 5.325 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.305 -1.249 3.621 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.244 -1.737 2.466 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.195 -0.365 2.035 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.904 -0.084 2.444 1.00 0.00 H new ATOM 140 N LEU A 10 -0.584 3.448 6.033 1.00 0.00 N ATOM 141 CA LEU A 10 -0.587 4.645 6.857 1.00 0.00 C ATOM 142 C LEU A 10 -1.414 5.775 6.244 1.00 0.00 C ATOM 143 O LEU A 10 -1.490 6.853 6.829 1.00 0.00 O ATOM 144 CB LEU A 10 0.864 5.130 7.016 1.00 0.00 C ATOM 145 CG LEU A 10 1.813 4.054 7.567 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.262 4.543 7.470 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.513 3.761 9.044 1.00 0.00 C ATOM 0 H LEU A 10 -0.546 3.677 5.040 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.036 4.389 7.817 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.234 5.468 6.048 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.880 5.993 7.682 1.00 0.00 H new ATOM 0 HG LEU A 10 1.668 3.149 6.977 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.931 3.777 7.862 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.510 4.743 6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.377 5.458 8.052 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.198 2.996 9.410 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.640 4.672 9.629 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.487 3.406 9.144 1.00 0.00 H new ATOM 159 N ASP A 11 -2.012 5.532 5.072 1.00 0.00 N ATOM 160 CA ASP A 11 -2.502 6.599 4.177 1.00 0.00 C ATOM 161 C ASP A 11 -2.859 6.025 2.799 1.00 0.00 C ATOM 162 O ASP A 11 -2.013 5.321 2.267 1.00 0.00 O ATOM 163 CB ASP A 11 -1.413 7.646 3.919 1.00 0.00 C ATOM 164 CG ASP A 11 -1.989 8.943 3.362 1.00 0.00 C ATOM 165 OD1 ASP A 11 -2.004 9.121 2.146 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.462 9.832 4.281 1.00 0.00 O ATOM 0 H ASP A 11 -2.172 4.591 4.713 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.368 7.041 4.669 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.883 7.854 4.848 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.682 7.243 3.218 1.00 0.00 H new ATOM 172 N PRO A 12 -4.005 6.362 2.174 1.00 0.00 N ATOM 173 CA PRO A 12 -4.477 5.854 0.875 1.00 0.00 C ATOM 174 C PRO A 12 -3.445 5.527 -0.182 1.00 0.00 C ATOM 175 O PRO A 12 -3.698 4.555 -0.888 1.00 0.00 O ATOM 176 CB PRO A 12 -5.455 6.920 0.389 1.00 0.00 C ATOM 177 CG PRO A 12 -6.120 7.361 1.685 1.00 0.00 C ATOM 178 CD PRO A 12 -4.997 7.281 2.716 1.00 0.00 C ATOM 0 HA PRO A 12 -4.909 4.866 1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.944 7.745 -0.108 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.176 6.517 -0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.519 8.372 1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.953 6.709 1.949 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.560 8.264 2.892 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.374 6.924 3.674 1.00 0.00 H new ATOM 186 N ARG A 13 -2.314 6.221 -0.348 1.00 0.00 N ATOM 187 CA ARG A 13 -1.341 5.543 -1.194 1.00 0.00 C ATOM 188 C ARG A 13 0.105 5.782 -0.767 1.00 0.00 C ATOM 189 O ARG A 13 1.007 5.947 -1.588 1.00 0.00 O ATOM 190 CB ARG A 13 -1.595 5.882 -2.679 1.00 0.00 C ATOM 191 CG ARG A 13 -2.961 6.495 -3.047 1.00 0.00 C ATOM 192 CD ARG A 13 -2.966 6.992 -4.497 1.00 0.00 C ATOM 193 NE ARG A 13 -2.100 8.161 -4.660 1.00 0.00 N ATOM 194 CZ ARG A 13 -2.112 8.947 -5.746 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.806 8.609 -6.842 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.430 10.095 -5.724 1.00 0.00 N ATOM 0 H ARG A 13 -2.070 7.134 0.037 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.487 4.471 -1.065 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.818 6.574 -3.003 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.470 4.967 -3.259 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.746 5.751 -2.911 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.186 7.323 -2.374 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.631 6.193 -5.159 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.984 7.246 -4.793 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.452 8.390 -3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.339 7.739 -6.860 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.802 9.222 -7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.910 10.363 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.429 10.704 -6.542 1.00 0.00 H new ATOM 210 N VAL A 14 0.321 5.616 0.539 1.00 0.00 N ATOM 211 CA VAL A 14 1.629 5.261 1.081 1.00 0.00 C ATOM 212 C VAL A 14 1.999 3.851 0.603 1.00 0.00 C ATOM 213 O VAL A 14 3.173 3.514 0.498 1.00 0.00 O ATOM 214 CB VAL A 14 1.599 5.343 2.595 1.00 0.00 C ATOM 215 CG1 VAL A 14 0.562 4.418 3.198 1.00 0.00 C ATOM 216 CG2 VAL A 14 2.965 4.948 3.158 1.00 0.00 C ATOM 0 H VAL A 14 -0.405 5.724 1.247 1.00 0.00 H new ATOM 0 HA VAL A 14 2.387 5.960 0.727 1.00 0.00 H new ATOM 0 HB VAL A 14 1.345 6.371 2.854 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.578 4.512 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.426 4.687 2.825 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.787 3.388 2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.941 5.008 4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.202 3.928 2.856 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.727 5.627 2.774 1.00 0.00 H new ATOM 226 N ARG A 15 0.964 3.059 0.311 1.00 0.00 N ATOM 227 CA ARG A 15 0.978 1.678 -0.155 1.00 0.00 C ATOM 228 C ARG A 15 2.099 1.458 -1.190 1.00 0.00 C ATOM 229 O ARG A 15 2.829 0.478 -1.081 1.00 0.00 O ATOM 230 CB ARG A 15 -0.419 1.305 -0.695 1.00 0.00 C ATOM 231 CG ARG A 15 -0.878 2.061 -1.932 1.00 0.00 C ATOM 232 CD ARG A 15 -0.631 1.279 -3.231 1.00 0.00 C ATOM 233 NE ARG A 15 -1.567 1.707 -4.274 1.00 0.00 N ATOM 234 CZ ARG A 15 -1.349 2.678 -5.178 1.00 0.00 C ATOM 235 NH1 ARG A 15 -0.219 3.401 -5.159 1.00 0.00 N ATOM 236 NH2 ARG A 15 -2.277 2.929 -6.111 1.00 0.00 N ATOM 0 H ARG A 15 0.009 3.404 0.405 1.00 0.00 H new ATOM 0 HA ARG A 15 1.200 1.010 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.427 0.239 -0.921 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.149 1.468 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.941 2.283 -1.843 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.356 3.017 -1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.394 1.436 -3.567 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.746 0.211 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.465 1.225 -4.318 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.492 3.218 -4.451 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.071 4.134 -5.853 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.140 2.385 -6.131 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.121 3.664 -6.801 1.00 0.00 H new ATOM 250 N GLY A 16 2.295 2.375 -2.150 1.00 0.00 N ATOM 251 CA GLY A 16 3.323 2.290 -3.183 1.00 0.00 C ATOM 252 C GLY A 16 4.748 2.156 -2.619 1.00 0.00 C ATOM 253 O GLY A 16 5.570 1.433 -3.178 1.00 0.00 O ATOM 0 H GLY A 16 1.724 3.217 -2.226 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.113 1.434 -3.825 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.271 3.180 -3.811 1.00 0.00 H new ATOM 257 N LEU A 17 5.027 2.845 -1.509 1.00 0.00 N ATOM 258 CA LEU A 17 6.272 2.846 -0.748 1.00 0.00 C ATOM 259 C LEU A 17 6.402 1.641 0.162 1.00 0.00 C ATOM 260 O LEU A 17 7.212 1.707 1.088 1.00 0.00 O ATOM 261 CB LEU A 17 6.327 4.114 0.135 1.00 0.00 C ATOM 262 CG LEU A 17 7.456 5.088 -0.175 1.00 0.00 C ATOM 263 CD1 LEU A 17 7.329 6.212 0.849 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.834 4.428 -0.025 1.00 0.00 C ATOM 0 H LEU A 17 4.332 3.463 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 17 7.087 2.819 -1.472 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.379 4.643 0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.414 3.805 1.177 1.00 0.00 H new ATOM 0 HG LEU A 17 7.379 5.440 -1.204 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.115 6.948 0.680 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.355 6.690 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.426 5.801 1.854 1.00 0.00 H new ATOM 0 HD21 LEU A 17 9.613 5.155 -0.255 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.958 4.074 0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.911 3.585 -0.712 1.00 0.00 H new ATOM 276 N TYR A 18 5.653 0.553 -0.064 1.00 0.00 N ATOM 277 CA TYR A 18 5.466 -0.316 1.090 1.00 0.00 C ATOM 278 C TYR A 18 5.387 -1.788 0.749 1.00 0.00 C ATOM 279 O TYR A 18 4.954 -2.596 1.571 1.00 0.00 O ATOM 280 CB TYR A 18 4.182 0.172 1.761 1.00 0.00 C ATOM 281 CG TYR A 18 4.434 0.648 3.156 1.00 0.00 C ATOM 282 CD1 TYR A 18 4.570 -0.233 4.235 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.869 1.976 3.269 1.00 0.00 C ATOM 284 CE1 TYR A 18 5.099 0.249 5.443 1.00 0.00 C ATOM 285 CE2 TYR A 18 5.379 2.465 4.473 1.00 0.00 C ATOM 286 CZ TYR A 18 5.488 1.597 5.574 1.00 0.00 C ATOM 287 OH TYR A 18 5.983 2.053 6.760 1.00 0.00 O ATOM 0 H TYR A 18 5.210 0.277 -0.940 1.00 0.00 H new ATOM 0 HA TYR A 18 6.333 -0.251 1.747 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.749 0.981 1.173 1.00 0.00 H new ATOM 0 HB3 TYR A 18 3.451 -0.636 1.779 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.273 -1.267 4.140 1.00 0.00 H new ATOM 0 HD2 TYR A 18 4.809 2.630 2.412 1.00 0.00 H new ATOM 0 HE1 TYR A 18 5.209 -0.422 6.282 1.00 0.00 H new ATOM 0 HE2 TYR A 18 5.686 3.497 4.558 1.00 0.00 H new ATOM 0 HH TYR A 18 6.203 3.004 6.678 1.00 0.00 H new ATOM 297 N PHE A 19 5.889 -2.135 -0.429 1.00 0.00 N ATOM 298 CA PHE A 19 6.070 -3.509 -0.811 1.00 0.00 C ATOM 299 C PHE A 19 7.465 -3.701 -1.420 1.00 0.00 C ATOM 300 O PHE A 19 7.590 -3.922 -2.624 1.00 0.00 O ATOM 301 CB PHE A 19 4.924 -3.884 -1.762 1.00 0.00 C ATOM 302 CG PHE A 19 3.628 -3.091 -1.619 1.00 0.00 C ATOM 303 CD1 PHE A 19 2.672 -3.421 -0.633 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.304 -2.108 -2.573 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.354 -2.969 -0.769 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.977 -1.697 -2.743 1.00 0.00 C ATOM 307 CZ PHE A 19 1.000 -2.144 -1.849 1.00 0.00 C ATOM 0 H PHE A 19 6.179 -1.463 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 19 6.028 -4.180 0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.281 -3.771 -2.786 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.695 -4.940 -1.619 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.956 -4.018 0.221 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.084 -1.668 -3.177 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.608 -3.255 -0.042 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.710 -1.040 -3.558 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.031 -1.854 -1.989 1.00 0.00 H new ATOM 317 N PRO A 20 8.522 -3.639 -0.585 1.00 0.00 N ATOM 318 CA PRO A 20 9.899 -3.941 -0.963 1.00 0.00 C ATOM 319 C PRO A 20 10.014 -5.240 -1.771 1.00 0.00 C ATOM 320 O PRO A 20 9.827 -6.332 -1.234 1.00 0.00 O ATOM 321 CB PRO A 20 10.672 -4.029 0.357 1.00 0.00 C ATOM 322 CG PRO A 20 9.924 -3.059 1.264 1.00 0.00 C ATOM 323 CD PRO A 20 8.475 -3.159 0.794 1.00 0.00 C ATOM 0 HA PRO A 20 10.302 -3.170 -1.620 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.667 -5.042 0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.716 -3.740 0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.023 -3.336 2.313 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.307 -2.043 1.165 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.908 -3.844 1.425 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.980 -2.190 0.851 1.00 0.00 H new ATOM 331 N ALA A 21 10.331 -5.119 -3.066 1.00 0.00 N ATOM 332 CA ALA A 21 10.472 -6.243 -3.982 1.00 0.00 C ATOM 333 C ALA A 21 11.897 -6.792 -3.899 1.00 0.00 C ATOM 334 O ALA A 21 12.640 -6.798 -4.880 1.00 0.00 O ATOM 335 CB ALA A 21 10.139 -5.767 -5.395 1.00 0.00 C ATOM 0 H ALA A 21 10.499 -4.216 -3.509 1.00 0.00 H new ATOM 0 HA ALA A 21 9.787 -7.047 -3.713 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.240 -6.599 -6.092 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.115 -5.394 -5.421 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.824 -4.968 -5.681 1.00 0.00 H new ATOM 341 N GLY A 22 12.267 -7.248 -2.703 1.00 0.00 N ATOM 342 CA GLY A 22 13.589 -7.765 -2.401 1.00 0.00 C ATOM 343 C GLY A 22 13.683 -8.109 -0.918 1.00 0.00 C ATOM 344 O GLY A 22 14.399 -7.441 -0.173 1.00 0.00 O ATOM 0 H GLY A 22 11.636 -7.266 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.789 -8.652 -3.003 1.00 0.00 H new ATOM 0 HA3 GLY A 22 14.347 -7.026 -2.661 1.00 0.00 H new ATOM 348 N GLY A 23 12.953 -9.149 -0.500 1.00 0.00 N ATOM 349 CA GLY A 23 12.963 -9.650 0.865 1.00 0.00 C ATOM 350 C GLY A 23 14.204 -10.510 1.094 1.00 0.00 C ATOM 351 O GLY A 23 14.387 -11.464 0.306 1.00 0.00 O ATOM 352 OXT GLY A 23 14.945 -10.204 2.053 1.00 0.00 O ATOM 0 H GLY A 23 12.330 -9.670 -1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.953 -8.817 1.568 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.064 -10.237 1.053 1.00 0.00 H new TER 356 GLY A 23