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 1 ASN : amide:sc= 0.802 K(o=1.4,f=-3.8!) USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= 0.553 USER MOD Single : A 1 ASN N :NH3+ -157:sc= 0.421 (180deg=0.194) 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 6 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.4) USER MOD Single : A 7 GLN : amide:sc= -0.0325 X(o=-0.033,f=0) USER MOD Single : A 18 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.598 -7.298 -2.070 1.00 0.00 N ATOM 2 CA ASN A 1 -9.441 -7.106 -2.964 1.00 0.00 C ATOM 3 C ASN A 1 -8.266 -6.510 -2.154 1.00 0.00 C ATOM 4 O ASN A 1 -8.483 -5.542 -1.424 1.00 0.00 O ATOM 5 CB ASN A 1 -9.850 -6.185 -4.139 1.00 0.00 C ATOM 6 CG ASN A 1 -10.137 -4.754 -3.705 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.881 -4.527 -2.753 1.00 0.00 O ATOM 8 ND2 ASN A 1 -9.564 -3.785 -4.414 1.00 0.00 N ATOM 0 H1 ASN A 1 -11.227 -8.024 -2.468 1.00 0.00 H new ATOM 0 H2 ASN A 1 -10.266 -7.603 -1.133 1.00 0.00 H new ATOM 0 H3 ASN A 1 -11.118 -6.402 -1.978 1.00 0.00 H new ATOM 0 HA ASN A 1 -9.117 -8.060 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.053 -6.180 -4.883 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -10.736 -6.596 -4.623 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -9.736 -2.808 -4.175 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.953 -4.019 -5.197 1.00 0.00 H new ATOM 17 N SER A 2 -7.040 -7.070 -2.218 1.00 0.00 N ATOM 18 CA SER A 2 -5.922 -6.624 -1.389 1.00 0.00 C ATOM 19 C SER A 2 -5.489 -5.182 -1.695 1.00 0.00 C ATOM 20 O SER A 2 -4.704 -4.620 -0.937 1.00 0.00 O ATOM 21 CB SER A 2 -4.733 -7.561 -1.631 1.00 0.00 C ATOM 22 OG SER A 2 -5.073 -8.886 -1.277 1.00 0.00 O ATOM 0 H SER A 2 -6.807 -7.840 -2.845 1.00 0.00 H new ATOM 0 HA SER A 2 -6.251 -6.649 -0.350 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.438 -7.522 -2.680 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.875 -7.230 -1.046 1.00 0.00 H new ATOM 0 HG SER A 2 -4.306 -9.475 -1.438 1.00 0.00 H new ATOM 28 N THR A 3 -5.963 -4.577 -2.791 1.00 0.00 N ATOM 29 CA THR A 3 -5.515 -3.275 -3.230 1.00 0.00 C ATOM 30 C THR A 3 -6.211 -2.149 -2.473 1.00 0.00 C ATOM 31 O THR A 3 -5.554 -1.175 -2.103 1.00 0.00 O ATOM 32 CB THR A 3 -5.784 -3.201 -4.739 1.00 0.00 C ATOM 33 OG1 THR A 3 -5.140 -4.286 -5.378 1.00 0.00 O ATOM 34 CG2 THR A 3 -5.251 -1.904 -5.328 1.00 0.00 C ATOM 0 H THR A 3 -6.674 -4.991 -3.394 1.00 0.00 H new ATOM 0 HA THR A 3 -4.453 -3.146 -3.023 1.00 0.00 H new ATOM 0 HB THR A 3 -6.862 -3.242 -4.897 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.310 -4.245 -6.342 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.456 -1.879 -6.398 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.739 -1.057 -4.845 1.00 0.00 H new ATOM 0 HG23 THR A 3 -4.175 -1.844 -5.163 1.00 0.00 H new ATOM 42 N THR A 4 -7.517 -2.285 -2.214 1.00 0.00 N ATOM 43 CA THR A 4 -8.234 -1.346 -1.363 1.00 0.00 C ATOM 44 C THR A 4 -7.653 -1.422 0.045 1.00 0.00 C ATOM 45 O THR A 4 -7.609 -0.416 0.752 1.00 0.00 O ATOM 46 CB THR A 4 -9.731 -1.688 -1.369 1.00 0.00 C ATOM 47 OG1 THR A 4 -10.218 -1.603 -2.692 1.00 0.00 O ATOM 48 CG2 THR A 4 -10.534 -0.713 -0.499 1.00 0.00 C ATOM 0 H THR A 4 -8.094 -3.040 -2.585 1.00 0.00 H new ATOM 0 HA THR A 4 -8.121 -0.328 -1.735 1.00 0.00 H new ATOM 0 HB THR A 4 -9.848 -2.695 -0.968 1.00 0.00 H new ATOM 0 HG1 THR A 4 -11.173 -1.822 -2.704 1.00 0.00 H new ATOM 0 HG21 THR A 4 -11.589 -0.985 -0.527 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.174 -0.761 0.529 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.411 0.301 -0.880 1.00 0.00 H new ATOM 56 N PHE A 5 -7.165 -2.607 0.429 1.00 0.00 N ATOM 57 CA PHE A 5 -6.466 -2.786 1.681 1.00 0.00 C ATOM 58 C PHE A 5 -5.151 -2.027 1.685 1.00 0.00 C ATOM 59 O PHE A 5 -4.960 -1.163 2.543 1.00 0.00 O ATOM 60 CB PHE A 5 -6.301 -4.289 1.969 1.00 0.00 C ATOM 61 CG PHE A 5 -5.235 -4.513 3.026 1.00 0.00 C ATOM 62 CD1 PHE A 5 -5.397 -3.860 4.263 1.00 0.00 C ATOM 63 CD2 PHE A 5 -3.943 -4.885 2.610 1.00 0.00 C ATOM 64 CE1 PHE A 5 -4.278 -3.465 5.011 1.00 0.00 C ATOM 65 CE2 PHE A 5 -2.823 -4.511 3.368 1.00 0.00 C ATOM 66 CZ PHE A 5 -2.984 -3.778 4.557 1.00 0.00 C ATOM 0 H PHE A 5 -7.249 -3.459 -0.126 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.055 -2.362 2.495 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.249 -4.707 2.306 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.029 -4.813 1.053 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -6.390 -3.662 4.639 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.813 -5.460 1.705 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.410 -2.921 5.935 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.833 -4.787 3.037 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.119 -3.457 5.119 1.00 0.00 H new ATOM 76 N HIS A 6 -4.243 -2.337 0.763 1.00 0.00 N ATOM 77 CA HIS A 6 -2.870 -1.895 0.999 1.00 0.00 C ATOM 78 C HIS A 6 -2.657 -0.421 0.721 1.00 0.00 C ATOM 79 O HIS A 6 -1.690 0.154 1.208 1.00 0.00 O ATOM 80 CB HIS A 6 -1.845 -2.725 0.217 1.00 0.00 C ATOM 81 CG HIS A 6 -2.058 -2.822 -1.270 1.00 0.00 C ATOM 82 ND1 HIS A 6 -1.787 -4.003 -1.963 1.00 0.00 N ATOM 83 CD2 HIS A 6 -2.256 -1.818 -2.175 1.00 0.00 C ATOM 84 CE1 HIS A 6 -1.816 -3.659 -3.254 1.00 0.00 C ATOM 85 NE2 HIS A 6 -2.067 -2.352 -3.433 1.00 0.00 N ATOM 0 H HIS A 6 -4.412 -2.856 -0.098 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.708 -2.056 2.065 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -0.856 -2.302 0.394 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -1.838 -3.735 0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -2.513 -0.794 -1.947 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -1.655 -4.355 -4.064 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -2.109 -1.853 -4.322 1.00 0.00 H new ATOM 94 N GLN A 7 -3.614 0.177 0.026 1.00 0.00 N ATOM 95 CA GLN A 7 -3.769 1.591 -0.264 1.00 0.00 C ATOM 96 C GLN A 7 -3.303 2.362 0.963 1.00 0.00 C ATOM 97 O GLN A 7 -2.454 3.235 0.850 1.00 0.00 O ATOM 98 CB GLN A 7 -5.256 1.910 -0.629 1.00 0.00 C ATOM 99 CG GLN A 7 -5.279 2.559 -1.996 1.00 0.00 C ATOM 100 CD GLN A 7 -6.584 3.295 -2.298 1.00 0.00 C ATOM 101 OE1 GLN A 7 -6.563 4.385 -2.863 1.00 0.00 O ATOM 102 NE2 GLN A 7 -7.725 2.703 -1.941 1.00 0.00 N ATOM 0 H GLN A 7 -4.371 -0.369 -0.386 1.00 0.00 H new ATOM 0 HA GLN A 7 -3.169 1.885 -1.125 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.851 0.997 -0.632 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.696 2.575 0.115 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.449 3.262 -2.070 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.118 1.794 -2.756 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.705 1.797 -1.473 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.618 3.156 -2.136 1.00 0.00 H new ATOM 111 N ALA A 8 -3.821 1.935 2.114 1.00 0.00 N ATOM 112 CA ALA A 8 -3.874 2.529 3.421 1.00 0.00 C ATOM 113 C ALA A 8 -2.785 2.088 4.347 1.00 0.00 C ATOM 114 O ALA A 8 -3.075 1.945 5.536 1.00 0.00 O ATOM 115 CB ALA A 8 -5.190 2.043 4.015 1.00 0.00 C ATOM 0 H ALA A 8 -4.279 1.024 2.136 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.770 3.609 3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.310 2.453 5.018 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.017 2.374 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.186 0.954 4.066 1.00 0.00 H new ATOM 121 N LEU A 9 -1.572 1.828 3.859 1.00 0.00 N ATOM 122 CA LEU A 9 -0.707 1.071 4.748 1.00 0.00 C ATOM 123 C LEU A 9 -0.387 1.905 5.985 1.00 0.00 C ATOM 124 O LEU A 9 -0.310 1.379 7.092 1.00 0.00 O ATOM 125 CB LEU A 9 0.532 0.573 3.990 1.00 0.00 C ATOM 126 CG LEU A 9 0.336 -0.899 3.562 1.00 0.00 C ATOM 127 CD1 LEU A 9 0.989 -1.217 2.223 1.00 0.00 C ATOM 128 CD2 LEU A 9 0.994 -1.862 4.549 1.00 0.00 C ATOM 0 H LEU A 9 -1.197 2.098 2.950 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.215 0.175 5.103 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.705 1.195 3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.415 0.661 4.623 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.746 -1.023 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.818 -2.264 1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.556 -0.585 1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.061 -1.029 2.287 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.836 -2.888 4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.063 -1.657 4.599 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.552 -1.729 5.537 1.00 0.00 H new ATOM 140 N LEU A 10 -0.352 3.212 5.754 1.00 0.00 N ATOM 141 CA LEU A 10 -0.446 4.286 6.741 1.00 0.00 C ATOM 142 C LEU A 10 -1.381 5.423 6.286 1.00 0.00 C ATOM 143 O LEU A 10 -1.532 6.407 7.007 1.00 0.00 O ATOM 144 CB LEU A 10 0.931 4.840 7.026 1.00 0.00 C ATOM 145 CG LEU A 10 1.785 3.737 7.641 1.00 0.00 C ATOM 146 CD1 LEU A 10 3.151 4.346 7.803 1.00 0.00 C ATOM 147 CD2 LEU A 10 1.322 3.271 9.035 1.00 0.00 C ATOM 0 H LEU A 10 -0.250 3.577 4.807 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.873 3.857 7.648 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.389 5.204 6.107 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.863 5.689 7.706 1.00 0.00 H new ATOM 0 HG LEU A 10 1.735 2.861 6.995 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.827 3.612 8.242 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.531 4.652 6.828 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.086 5.216 8.457 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.986 2.486 9.395 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.347 4.113 9.727 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.305 2.884 8.970 1.00 0.00 H new ATOM 159 N ASP A 11 -1.986 5.299 5.099 1.00 0.00 N ATOM 160 CA ASP A 11 -2.707 6.360 4.374 1.00 0.00 C ATOM 161 C ASP A 11 -2.954 5.886 2.925 1.00 0.00 C ATOM 162 O ASP A 11 -2.087 5.183 2.433 1.00 0.00 O ATOM 163 CB ASP A 11 -1.866 7.636 4.310 1.00 0.00 C ATOM 164 CG ASP A 11 -2.632 8.890 4.722 1.00 0.00 C ATOM 165 OD1 ASP A 11 -3.072 8.984 5.865 1.00 0.00 O ATOM 166 OD2 ASP A 11 -2.776 9.846 3.762 1.00 0.00 O ATOM 0 H ASP A 11 -1.988 4.415 4.591 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.643 6.565 4.894 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.997 7.522 4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.492 7.765 3.294 1.00 0.00 H new ATOM 172 N PRO A 12 -4.062 6.239 2.236 1.00 0.00 N ATOM 173 CA PRO A 12 -4.536 5.606 0.982 1.00 0.00 C ATOM 174 C PRO A 12 -3.670 5.706 -0.262 1.00 0.00 C ATOM 175 O PRO A 12 -4.196 5.355 -1.306 1.00 0.00 O ATOM 176 CB PRO A 12 -5.929 6.207 0.724 1.00 0.00 C ATOM 177 CG PRO A 12 -6.163 7.286 1.773 1.00 0.00 C ATOM 178 CD PRO A 12 -5.135 6.999 2.853 1.00 0.00 C ATOM 0 HA PRO A 12 -4.517 4.530 1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.985 6.629 -0.279 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.697 5.436 0.789 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.029 8.283 1.353 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.177 7.241 2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.754 7.928 3.277 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.584 6.436 3.671 1.00 0.00 H new ATOM 186 N ARG A 13 -2.394 6.092 -0.216 1.00 0.00 N ATOM 187 CA ARG A 13 -1.489 5.536 -1.226 1.00 0.00 C ATOM 188 C ARG A 13 -0.065 5.534 -0.672 1.00 0.00 C ATOM 189 O ARG A 13 0.903 5.819 -1.375 1.00 0.00 O ATOM 190 CB ARG A 13 -1.491 6.276 -2.576 1.00 0.00 C ATOM 191 CG ARG A 13 -2.824 6.668 -3.229 1.00 0.00 C ATOM 192 CD ARG A 13 -2.599 7.494 -4.500 1.00 0.00 C ATOM 193 NE ARG A 13 -1.882 6.733 -5.523 1.00 0.00 N ATOM 194 CZ ARG A 13 -1.752 7.152 -6.791 1.00 0.00 C ATOM 195 NH1 ARG A 13 -2.126 8.388 -7.153 1.00 0.00 N ATOM 196 NH2 ARG A 13 -1.255 6.316 -7.706 1.00 0.00 N ATOM 0 H ARG A 13 -1.984 6.740 0.457 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.856 4.530 -1.431 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.911 7.190 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.950 5.653 -3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -3.391 5.769 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.423 7.241 -2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.561 7.820 -4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.035 8.393 -4.254 1.00 0.00 H new ATOM 0 HE ARG A 13 -1.461 5.842 -5.260 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.516 9.026 -6.460 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.020 8.690 -8.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.979 5.371 -7.437 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.151 6.622 -8.673 1.00 0.00 H new ATOM 210 N VAL A 14 0.051 5.115 0.586 1.00 0.00 N ATOM 211 CA VAL A 14 1.313 4.765 1.217 1.00 0.00 C ATOM 212 C VAL A 14 1.856 3.506 0.539 1.00 0.00 C ATOM 213 O VAL A 14 3.063 3.359 0.387 1.00 0.00 O ATOM 214 CB VAL A 14 1.063 4.562 2.718 1.00 0.00 C ATOM 215 CG1 VAL A 14 2.269 3.894 3.390 1.00 0.00 C ATOM 216 CG2 VAL A 14 0.789 5.927 3.330 1.00 0.00 C ATOM 0 H VAL A 14 -0.752 5.008 1.206 1.00 0.00 H new ATOM 0 HA VAL A 14 2.058 5.553 1.106 1.00 0.00 H new ATOM 0 HB VAL A 14 0.209 3.902 2.870 1.00 0.00 H new ATOM 0 HG11 VAL A 14 2.066 3.762 4.453 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.449 2.922 2.931 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.150 4.523 3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.607 5.817 4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 14 1.651 6.575 3.174 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.088 6.369 2.856 1.00 0.00 H new ATOM 226 N ARG A 15 0.925 2.656 0.094 1.00 0.00 N ATOM 227 CA ARG A 15 1.075 1.467 -0.739 1.00 0.00 C ATOM 228 C ARG A 15 2.319 1.587 -1.653 1.00 0.00 C ATOM 229 O ARG A 15 3.242 0.791 -1.510 1.00 0.00 O ATOM 230 CB ARG A 15 -0.253 1.262 -1.511 1.00 0.00 C ATOM 231 CG ARG A 15 -0.620 2.383 -2.459 1.00 0.00 C ATOM 232 CD ARG A 15 -0.273 1.985 -3.891 1.00 0.00 C ATOM 233 NE ARG A 15 -1.374 1.227 -4.507 1.00 0.00 N ATOM 234 CZ ARG A 15 -2.536 1.756 -4.933 1.00 0.00 C ATOM 235 NH1 ARG A 15 -2.801 3.061 -4.769 1.00 0.00 N ATOM 236 NH2 ARG A 15 -3.443 0.971 -5.527 1.00 0.00 N ATOM 0 H ARG A 15 -0.055 2.803 0.337 1.00 0.00 H new ATOM 0 HA ARG A 15 1.258 0.579 -0.134 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.187 0.334 -2.078 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.060 1.138 -0.789 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.685 2.603 -2.381 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.085 3.293 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.066 2.878 -4.481 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.636 1.383 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.246 0.221 -4.620 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -2.117 3.667 -4.316 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.686 3.447 -5.097 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.252 -0.023 -5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.325 1.367 -5.852 1.00 0.00 H new ATOM 250 N GLY A 16 2.398 2.585 -2.550 1.00 0.00 N ATOM 251 CA GLY A 16 3.434 2.706 -3.569 1.00 0.00 C ATOM 252 C GLY A 16 4.843 2.888 -2.992 1.00 0.00 C ATOM 253 O GLY A 16 5.821 2.539 -3.649 1.00 0.00 O ATOM 0 H GLY A 16 1.720 3.347 -2.580 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.420 1.815 -4.197 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.202 3.554 -4.213 1.00 0.00 H new ATOM 257 N LEU A 17 4.944 3.420 -1.770 1.00 0.00 N ATOM 258 CA LEU A 17 6.173 3.602 -1.019 1.00 0.00 C ATOM 259 C LEU A 17 6.541 2.356 -0.242 1.00 0.00 C ATOM 260 O LEU A 17 7.398 2.457 0.636 1.00 0.00 O ATOM 261 CB LEU A 17 5.993 4.771 -0.029 1.00 0.00 C ATOM 262 CG LEU A 17 6.807 6.017 -0.349 1.00 0.00 C ATOM 263 CD1 LEU A 17 6.381 7.081 0.660 1.00 0.00 C ATOM 264 CD2 LEU A 17 8.310 5.750 -0.203 1.00 0.00 C ATOM 0 H LEU A 17 4.125 3.749 -1.259 1.00 0.00 H new ATOM 0 HA LEU A 17 6.973 3.814 -1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.938 5.043 0.001 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.262 4.426 0.969 1.00 0.00 H new ATOM 0 HG LEU A 17 6.630 6.332 -1.377 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.937 8.000 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.313 7.275 0.556 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.588 6.728 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.865 6.658 -0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 17 8.528 5.446 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 17 8.607 4.956 -0.888 1.00 0.00 H new ATOM 276 N TYR A 18 5.926 1.197 -0.525 1.00 0.00 N ATOM 277 CA TYR A 18 5.950 0.204 0.532 1.00 0.00 C ATOM 278 C TYR A 18 5.699 -1.218 0.097 1.00 0.00 C ATOM 279 O TYR A 18 5.167 -2.009 0.876 1.00 0.00 O ATOM 280 CB TYR A 18 4.893 0.678 1.540 1.00 0.00 C ATOM 281 CG TYR A 18 5.318 0.646 2.986 1.00 0.00 C ATOM 282 CD1 TYR A 18 6.601 1.118 3.331 1.00 0.00 C ATOM 283 CD2 TYR A 18 4.270 0.812 3.900 1.00 0.00 C ATOM 284 CE1 TYR A 18 6.790 1.906 4.469 1.00 0.00 C ATOM 285 CE2 TYR A 18 4.453 1.594 5.047 1.00 0.00 C ATOM 286 CZ TYR A 18 5.711 2.153 5.335 1.00 0.00 C ATOM 287 OH TYR A 18 5.875 2.944 6.433 1.00 0.00 O ATOM 0 H TYR A 18 5.451 0.947 -1.393 1.00 0.00 H new ATOM 0 HA TYR A 18 6.956 0.146 0.948 1.00 0.00 H new ATOM 0 HB2 TYR A 18 4.605 1.698 1.286 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.004 0.058 1.427 1.00 0.00 H new ATOM 0 HD1 TYR A 18 7.447 0.868 2.708 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.318 0.335 3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.763 2.324 4.683 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.623 1.769 5.715 1.00 0.00 H new ATOM 0 HH TYR A 18 6.568 3.613 6.253 1.00 0.00 H new ATOM 297 N PHE A 19 6.200 -1.568 -1.087 1.00 0.00 N ATOM 298 CA PHE A 19 6.347 -2.960 -1.431 1.00 0.00 C ATOM 299 C PHE A 19 7.762 -3.234 -1.944 1.00 0.00 C ATOM 300 O PHE A 19 7.948 -3.502 -3.130 1.00 0.00 O ATOM 301 CB PHE A 19 5.251 -3.338 -2.434 1.00 0.00 C ATOM 302 CG PHE A 19 3.859 -2.832 -2.089 1.00 0.00 C ATOM 303 CD1 PHE A 19 3.184 -3.312 -0.948 1.00 0.00 C ATOM 304 CD2 PHE A 19 3.248 -1.838 -2.878 1.00 0.00 C ATOM 305 CE1 PHE A 19 1.861 -2.930 -0.701 1.00 0.00 C ATOM 306 CE2 PHE A 19 1.908 -1.500 -2.664 1.00 0.00 C ATOM 307 CZ PHE A 19 1.225 -2.026 -1.561 1.00 0.00 C ATOM 0 H PHE A 19 6.503 -0.911 -1.806 1.00 0.00 H new ATOM 0 HA PHE A 19 6.221 -3.592 -0.552 1.00 0.00 H new ATOM 0 HB2 PHE A 19 5.529 -2.952 -3.415 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.216 -4.424 -2.518 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.690 -3.976 -0.263 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.815 -1.337 -3.649 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.332 -3.331 0.151 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.401 -0.835 -3.348 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.203 -1.733 -1.372 1.00 0.00 H new ATOM 317 N PRO A 20 8.757 -3.218 -1.034 1.00 0.00 N ATOM 318 CA PRO A 20 10.123 -3.639 -1.318 1.00 0.00 C ATOM 319 C PRO A 20 10.177 -5.018 -1.981 1.00 0.00 C ATOM 320 O PRO A 20 9.559 -5.964 -1.494 1.00 0.00 O ATOM 321 CB PRO A 20 10.839 -3.648 0.035 1.00 0.00 C ATOM 322 CG PRO A 20 10.106 -2.567 0.822 1.00 0.00 C ATOM 323 CD PRO A 20 8.669 -2.645 0.309 1.00 0.00 C ATOM 0 HA PRO A 20 10.599 -2.961 -2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 20 10.767 -4.620 0.523 1.00 0.00 H new ATOM 0 HB3 PRO A 20 11.900 -3.421 -0.069 1.00 0.00 H new ATOM 0 HG2 PRO A 20 10.157 -2.751 1.895 1.00 0.00 H new ATOM 0 HG3 PRO A 20 10.539 -1.582 0.646 1.00 0.00 H new ATOM 0 HD2 PRO A 20 8.054 -3.267 0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.208 -1.657 0.284 1.00 0.00 H new ATOM 331 N ALA A 21 10.926 -5.134 -3.085 1.00 0.00 N ATOM 332 CA ALA A 21 11.096 -6.378 -3.824 1.00 0.00 C ATOM 333 C ALA A 21 12.220 -7.199 -3.189 1.00 0.00 C ATOM 334 O ALA A 21 13.244 -7.467 -3.815 1.00 0.00 O ATOM 335 CB ALA A 21 11.409 -6.043 -5.285 1.00 0.00 C ATOM 0 H ALA A 21 11.436 -4.350 -3.491 1.00 0.00 H new ATOM 0 HA ALA A 21 10.183 -6.973 -3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.539 -6.966 -5.850 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.586 -5.469 -5.711 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.325 -5.455 -5.335 1.00 0.00 H new ATOM 341 N GLY A 22 12.008 -7.590 -1.929 1.00 0.00 N ATOM 342 CA GLY A 22 12.972 -8.373 -1.155 1.00 0.00 C ATOM 343 C GLY A 22 13.127 -9.763 -1.771 1.00 0.00 C ATOM 344 O GLY A 22 14.226 -10.144 -2.167 1.00 0.00 O ATOM 0 H GLY A 22 11.155 -7.370 -1.415 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.936 -7.864 -1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 22 12.637 -8.459 -0.121 1.00 0.00 H new ATOM 348 N GLY A 23 12.018 -10.509 -1.846 1.00 0.00 N ATOM 349 CA GLY A 23 11.994 -11.868 -2.361 1.00 0.00 C ATOM 350 C GLY A 23 12.504 -12.841 -1.302 1.00 0.00 C ATOM 351 O GLY A 23 13.507 -13.529 -1.589 1.00 0.00 O ATOM 352 OXT GLY A 23 11.878 -12.879 -0.219 1.00 0.00 O ATOM 0 H GLY A 23 11.103 -10.173 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.979 -12.136 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.612 -11.937 -3.256 1.00 0.00 H new TER 356 GLY A 23