USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (5 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 2 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.34) USER MOD Single : A 4 HIS : no HE2:sc= -0.415 K(o=-0.42,f=-5.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.315 F(o=-1.1,f=-0.31) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.438! C(o=-3.8!,f=-0.44!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -17.425 8.309 4.376 1.00 0.00 C HETATM 2 O ACE A 0 -18.297 8.553 3.543 1.00 0.00 O HETATM 3 CH3 ACE A 0 -17.548 7.194 5.213 1.00 0.00 C HETATM 0 H1 ACE A 0 -16.701 6.526 5.056 1.00 0.00 H new HETATM 0 H2 ACE A 0 -17.566 7.520 6.253 1.00 0.00 H new HETATM 0 H3 ACE A 0 -18.473 6.666 4.982 1.00 0.00 H new ATOM 7 N GLY A 1 -16.385 9.090 4.480 1.00 0.00 N ATOM 8 CA GLY A 1 -16.288 10.244 3.593 1.00 0.00 C ATOM 9 C GLY A 1 -15.463 9.910 2.355 1.00 0.00 C ATOM 10 O GLY A 1 -15.237 10.765 1.498 1.00 0.00 O ATOM 0 H GLY A 1 -15.615 8.968 5.138 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.286 10.563 3.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.832 11.079 4.125 1.00 0.00 H new ATOM 14 N GLN A 2 -15.014 8.662 2.267 1.00 0.00 N ATOM 15 CA GLN A 2 -14.214 8.226 1.128 1.00 0.00 C ATOM 16 C GLN A 2 -14.833 6.993 0.479 1.00 0.00 C ATOM 17 O GLN A 2 -14.277 6.437 -0.466 1.00 0.00 O ATOM 18 CB GLN A 2 -12.789 7.904 1.584 1.00 0.00 C ATOM 19 CG GLN A 2 -11.959 9.190 1.610 1.00 0.00 C ATOM 20 CD GLN A 2 -11.739 9.697 0.189 1.00 0.00 C ATOM 21 OE1 GLN A 2 -10.983 9.095 -0.575 1.00 0.00 O ATOM 22 NE2 GLN A 2 -12.356 10.774 -0.214 1.00 0.00 N ATOM 0 H GLN A 2 -15.189 7.939 2.965 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.188 9.033 0.396 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.807 7.450 2.575 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.335 7.179 0.909 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -12.469 9.950 2.201 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.999 9.003 2.091 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -12.982 11.271 0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.213 11.119 -1.163 1.00 0.00 H new ATOM 31 N ARG A 3 -15.987 6.577 0.998 1.00 0.00 N ATOM 32 CA ARG A 3 -16.691 5.408 0.473 1.00 0.00 C ATOM 33 C ARG A 3 -16.191 4.131 1.145 1.00 0.00 C ATOM 34 O ARG A 3 -15.352 4.178 2.044 1.00 0.00 O ATOM 35 CB ARG A 3 -16.514 5.314 -1.052 1.00 0.00 C ATOM 36 CG ARG A 3 -15.436 4.276 -1.412 1.00 0.00 C ATOM 37 CD ARG A 3 -14.874 4.589 -2.800 1.00 0.00 C ATOM 38 NE ARG A 3 -15.942 5.032 -3.689 1.00 0.00 N ATOM 39 CZ ARG A 3 -15.685 5.802 -4.741 1.00 0.00 C ATOM 40 NH1 ARG A 3 -14.460 6.174 -4.993 1.00 0.00 N ATOM 41 NH2 ARG A 3 -16.657 6.186 -5.522 1.00 0.00 N ATOM 0 H ARG A 3 -16.455 7.032 1.782 1.00 0.00 H new ATOM 0 HA ARG A 3 -17.752 5.520 0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -17.461 5.038 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -16.235 6.289 -1.451 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.637 4.294 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -15.862 3.273 -1.398 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -14.110 5.362 -2.725 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -14.391 3.703 -3.213 1.00 0.00 H new ATOM 0 HE ARG A 3 -16.903 4.746 -3.500 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.700 5.874 -4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.262 6.765 -5.800 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -17.615 5.895 -5.325 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.459 6.777 -6.329 1.00 0.00 H new ATOM 55 N HIS A 4 -16.715 2.992 0.703 1.00 0.00 N ATOM 56 CA HIS A 4 -16.315 1.708 1.269 1.00 0.00 C ATOM 57 C HIS A 4 -14.975 1.263 0.693 1.00 0.00 C ATOM 58 O HIS A 4 -14.913 0.339 -0.119 1.00 0.00 O ATOM 59 CB HIS A 4 -17.379 0.651 0.969 1.00 0.00 C ATOM 60 CG HIS A 4 -17.837 0.791 -0.461 1.00 0.00 C ATOM 61 ND1 HIS A 4 -16.952 0.809 -1.536 1.00 0.00 N ATOM 62 CD2 HIS A 4 -19.090 0.923 -1.009 1.00 0.00 C ATOM 63 CE1 HIS A 4 -17.683 0.946 -2.657 1.00 0.00 C ATOM 64 NE2 HIS A 4 -18.989 1.020 -2.393 1.00 0.00 N ATOM 0 H HIS A 4 -17.412 2.931 -0.039 1.00 0.00 H new ATOM 0 HA HIS A 4 -16.213 1.823 2.348 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -16.973 -0.347 1.136 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -18.225 0.769 1.646 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -15.936 0.732 -1.483 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -20.014 0.948 -0.450 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -17.263 0.991 -3.651 1.00 0.00 H new ATOM 73 N SER A 5 -13.905 1.925 1.118 1.00 0.00 N ATOM 74 CA SER A 5 -12.569 1.588 0.636 1.00 0.00 C ATOM 75 C SER A 5 -11.834 0.724 1.656 1.00 0.00 C ATOM 76 O SER A 5 -10.781 0.163 1.356 1.00 0.00 O ATOM 77 CB SER A 5 -11.770 2.867 0.378 1.00 0.00 C ATOM 78 OG SER A 5 -10.875 3.087 1.459 1.00 0.00 O ATOM 0 H SER A 5 -13.934 2.692 1.790 1.00 0.00 H new ATOM 0 HA SER A 5 -12.668 1.028 -0.294 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.216 2.781 -0.557 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.445 3.716 0.271 1.00 0.00 H new ATOM 0 HG SER A 5 -10.360 3.905 1.296 1.00 0.00 H new ATOM 84 N ILE A 6 -12.399 0.632 2.860 1.00 0.00 N ATOM 85 CA ILE A 6 -11.807 -0.154 3.934 1.00 0.00 C ATOM 86 C ILE A 6 -10.755 -1.121 3.394 1.00 0.00 C ATOM 87 O ILE A 6 -9.640 -1.192 3.911 1.00 0.00 O ATOM 88 CB ILE A 6 -12.916 -0.914 4.680 1.00 0.00 C ATOM 89 CG1 ILE A 6 -12.717 -2.441 4.606 1.00 0.00 C ATOM 90 CG2 ILE A 6 -14.263 -0.557 4.066 1.00 0.00 C ATOM 91 CD1 ILE A 6 -13.728 -3.125 5.527 1.00 0.00 C ATOM 0 H ILE A 6 -13.271 1.096 3.113 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.304 0.519 4.628 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.878 -0.621 5.729 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.848 -2.788 3.581 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.701 -2.702 4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.055 -1.092 4.590 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.430 0.516 4.155 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.269 -0.839 3.013 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.592 -4.205 5.478 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.575 -2.786 6.551 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.739 -2.872 5.209 1.00 0.00 H new ATOM 103 N VAL A 7 -11.119 -1.862 2.352 1.00 0.00 N ATOM 104 CA VAL A 7 -10.199 -2.820 1.750 1.00 0.00 C ATOM 105 C VAL A 7 -8.928 -2.119 1.281 1.00 0.00 C ATOM 106 O VAL A 7 -8.763 -1.840 0.094 1.00 0.00 O ATOM 107 CB VAL A 7 -10.870 -3.514 0.564 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.534 -4.807 1.037 1.00 0.00 C ATOM 109 CG2 VAL A 7 -11.930 -2.586 -0.034 1.00 0.00 C ATOM 0 H VAL A 7 -12.037 -1.818 1.910 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.934 -3.563 2.502 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.120 -3.747 -0.192 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.012 -5.301 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.780 -5.468 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.284 -4.575 1.793 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.410 -3.079 -0.880 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.679 -2.354 0.723 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.457 -1.664 -0.372 1.00 0.00 H new ATOM 119 N GLN A 8 -8.032 -1.837 2.222 1.00 0.00 N ATOM 120 CA GLN A 8 -6.776 -1.166 1.893 1.00 0.00 C ATOM 121 C GLN A 8 -5.587 -1.967 2.416 1.00 0.00 C ATOM 122 O GLN A 8 -4.988 -1.615 3.432 1.00 0.00 O ATOM 123 CB GLN A 8 -6.757 0.235 2.508 1.00 0.00 C ATOM 124 CG GLN A 8 -7.679 1.154 1.704 1.00 0.00 C ATOM 125 CD GLN A 8 -7.087 1.403 0.320 1.00 0.00 C ATOM 126 OE1 GLN A 8 -5.797 1.548 0.189 1.00 0.00 O flip ATOM 127 NE2 GLN A 8 -7.820 1.469 -0.667 1.00 0.00 N flip ATOM 0 H GLN A 8 -8.149 -2.060 3.210 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.700 -1.089 0.808 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.083 0.193 3.547 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.741 0.630 2.509 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.666 0.701 1.611 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -7.811 2.100 2.228 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -8.828 1.355 -0.562 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.419 1.637 -1.590 1.00 0.00 H new ATOM 136 N PRO A 9 -5.242 -3.030 1.742 1.00 0.00 N ATOM 137 CA PRO A 9 -4.098 -3.906 2.136 1.00 0.00 C ATOM 138 C PRO A 9 -2.769 -3.145 2.116 1.00 0.00 C ATOM 139 O PRO A 9 -2.386 -2.590 1.086 1.00 0.00 O ATOM 140 CB PRO A 9 -4.113 -5.007 1.059 1.00 0.00 C ATOM 141 CG PRO A 9 -5.482 -4.975 0.479 1.00 0.00 C ATOM 142 CD PRO A 9 -5.896 -3.519 0.526 1.00 0.00 C ATOM 0 HA PRO A 9 -4.194 -4.289 3.152 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.358 -4.819 0.295 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.893 -5.983 1.492 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.486 -5.353 -0.543 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.168 -5.599 1.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.562 -2.976 -0.358 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.979 -3.409 0.578 1.00 0.00 H new ATOM 150 N PRO A 10 -2.058 -3.108 3.219 1.00 0.00 N ATOM 151 CA PRO A 10 -0.751 -2.402 3.310 1.00 0.00 C ATOM 152 C PRO A 10 0.414 -3.308 2.930 1.00 0.00 C ATOM 153 O PRO A 10 0.587 -4.382 3.506 1.00 0.00 O ATOM 154 CB PRO A 10 -0.683 -2.043 4.787 1.00 0.00 C ATOM 155 CG PRO A 10 -1.302 -3.218 5.463 1.00 0.00 C ATOM 156 CD PRO A 10 -2.411 -3.721 4.516 1.00 0.00 C ATOM 0 HA PRO A 10 -0.680 -1.550 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.345 -1.888 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.228 -1.124 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.562 -3.997 5.645 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.715 -2.937 6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.425 -4.809 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.399 -3.408 4.853 1.00 0.00 H new ATOM 164 N ALA A 11 1.214 -2.874 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.356 -3.668 1.541 1.00 0.00 C ATOM 166 C ALA A 11 3.625 -3.207 2.262 1.00 0.00 C ATOM 167 O ALA A 11 3.949 -2.020 2.250 1.00 0.00 O ATOM 168 CB ALA A 11 2.547 -3.537 0.028 1.00 0.00 C ATOM 0 H ALA A 11 1.096 -1.990 1.472 1.00 0.00 H new ATOM 0 HA ALA A 11 2.167 -4.712 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.404 -4.134 -0.284 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.652 -3.892 -0.484 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.721 -2.492 -0.228 1.00 0.00 H new ATOM 174 N PRO A 12 4.350 -4.109 2.882 1.00 0.00 N ATOM 175 CA PRO A 12 5.600 -3.757 3.608 1.00 0.00 C ATOM 176 C PRO A 12 6.762 -3.486 2.645 1.00 0.00 C ATOM 177 O PRO A 12 7.100 -4.341 1.825 1.00 0.00 O ATOM 178 CB PRO A 12 5.891 -4.996 4.463 1.00 0.00 C ATOM 179 CG PRO A 12 5.194 -6.133 3.798 1.00 0.00 C ATOM 180 CD PRO A 12 4.059 -5.550 2.959 1.00 0.00 C ATOM 0 HA PRO A 12 5.487 -2.845 4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.963 -5.181 4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.529 -4.860 5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.887 -6.692 3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.803 -6.830 4.540 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.028 -6.001 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.090 -5.734 3.423 1.00 0.00 H new ATOM 188 N PRO A 13 7.385 -2.333 2.727 1.00 0.00 N ATOM 189 CA PRO A 13 8.538 -1.982 1.840 1.00 0.00 C ATOM 190 C PRO A 13 9.620 -3.066 1.848 1.00 0.00 C ATOM 191 O PRO A 13 10.156 -3.399 2.905 1.00 0.00 O ATOM 192 CB PRO A 13 9.080 -0.699 2.471 1.00 0.00 C ATOM 193 CG PRO A 13 7.897 -0.075 3.105 1.00 0.00 C ATOM 194 CD PRO A 13 7.057 -1.229 3.646 1.00 0.00 C ATOM 0 HA PRO A 13 8.238 -1.876 0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.857 -0.914 3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.522 -0.043 1.721 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.194 0.601 3.906 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.332 0.515 2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.318 -1.470 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.993 -0.995 3.633 1.00 0.00 H new ATOM 202 N PRO A 14 9.958 -3.614 0.705 1.00 0.00 N ATOM 203 CA PRO A 14 11.004 -4.667 0.606 1.00 0.00 C ATOM 204 C PRO A 14 12.411 -4.077 0.535 1.00 0.00 C ATOM 205 O PRO A 14 12.679 -3.181 -0.266 1.00 0.00 O ATOM 206 CB PRO A 14 10.648 -5.392 -0.689 1.00 0.00 C ATOM 207 CG PRO A 14 9.984 -4.367 -1.550 1.00 0.00 C ATOM 208 CD PRO A 14 9.380 -3.309 -0.618 1.00 0.00 C ATOM 0 HA PRO A 14 11.020 -5.319 1.479 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.539 -5.793 -1.172 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.983 -6.234 -0.497 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.704 -3.913 -2.231 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.209 -4.825 -2.164 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.638 -2.301 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.292 -3.370 -0.600 1.00 0.00 H new ATOM 216 N ASN A 15 13.303 -4.584 1.379 1.00 0.00 N ATOM 217 CA ASN A 15 14.678 -4.100 1.404 1.00 0.00 C ATOM 218 C ASN A 15 15.385 -4.421 0.092 1.00 0.00 C ATOM 219 O ASN A 15 14.909 -5.239 -0.698 1.00 0.00 O ATOM 220 CB ASN A 15 15.438 -4.744 2.565 1.00 0.00 C ATOM 221 CG ASN A 15 16.938 -4.700 2.296 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.550 -3.548 2.251 1.00 0.00 O flip ATOM 223 ND2 ASN A 15 17.569 -5.742 2.122 1.00 0.00 N flip ATOM 0 H ASN A 15 13.101 -5.325 2.050 1.00 0.00 H new ATOM 0 HA ASN A 15 14.658 -3.018 1.537 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.211 -4.220 3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.114 -5.777 2.694 1.00 0.00 H new ATOM 0 HD21 ASN A 15 17.089 -6.641 2.158 1.00 0.00 H new ATOM 0 HD22 ASN A 15 18.572 -5.707 1.942 1.00 0.00 H new ATOM 230 N ALA A 16 16.523 -3.774 -0.137 1.00 0.00 N ATOM 231 CA ALA A 16 17.288 -4.000 -1.357 1.00 0.00 C ATOM 232 C ALA A 16 18.288 -5.134 -1.162 1.00 0.00 C ATOM 233 O ALA A 16 19.491 -4.900 -1.041 1.00 0.00 O ATOM 234 CB ALA A 16 18.031 -2.723 -1.751 1.00 0.00 C ATOM 0 H ALA A 16 16.934 -3.093 0.502 1.00 0.00 H new ATOM 0 HA ALA A 16 16.595 -4.277 -2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 16 18.600 -2.900 -2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 16 17.312 -1.922 -1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.711 -2.436 -0.949 1.00 0.00 H new ATOM 240 N PHE A 17 17.784 -6.364 -1.133 1.00 0.00 N ATOM 241 CA PHE A 17 18.644 -7.527 -0.951 1.00 0.00 C ATOM 242 C PHE A 17 19.180 -8.012 -2.294 1.00 0.00 C ATOM 243 O PHE A 17 18.709 -9.012 -2.836 1.00 0.00 O ATOM 244 CB PHE A 17 17.861 -8.654 -0.273 1.00 0.00 C ATOM 245 CG PHE A 17 18.774 -9.411 0.661 1.00 0.00 C ATOM 246 CD1 PHE A 17 19.534 -10.483 0.179 1.00 0.00 C ATOM 247 CD2 PHE A 17 18.861 -9.038 2.007 1.00 0.00 C ATOM 248 CE1 PHE A 17 20.381 -11.187 1.041 1.00 0.00 C ATOM 249 CE2 PHE A 17 19.706 -9.737 2.876 1.00 0.00 C ATOM 250 CZ PHE A 17 20.471 -10.817 2.396 1.00 0.00 C ATOM 0 H PHE A 17 16.792 -6.580 -1.232 1.00 0.00 H new ATOM 0 HA PHE A 17 19.485 -7.239 -0.320 1.00 0.00 H new ATOM 0 HB2 PHE A 17 17.017 -8.243 0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 17 17.451 -9.329 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.466 -10.767 -0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.275 -8.209 2.376 1.00 0.00 H new ATOM 0 HE1 PHE A 17 20.966 -12.014 0.667 1.00 0.00 H new ATOM 0 HE2 PHE A 17 19.771 -9.448 3.915 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.124 -11.359 3.064 1.00 0.00 H new ATOM 260 N VAL A 18 20.167 -7.298 -2.824 1.00 0.00 N ATOM 261 CA VAL A 18 20.759 -7.666 -4.105 1.00 0.00 C ATOM 262 C VAL A 18 22.275 -7.788 -3.979 1.00 0.00 C ATOM 263 O VAL A 18 23.005 -6.824 -4.210 1.00 0.00 O ATOM 264 CB VAL A 18 20.415 -6.615 -5.161 1.00 0.00 C ATOM 265 CG1 VAL A 18 20.499 -7.243 -6.553 1.00 0.00 C ATOM 266 CG2 VAL A 18 18.995 -6.098 -4.921 1.00 0.00 C ATOM 0 H VAL A 18 20.571 -6.468 -2.391 1.00 0.00 H new ATOM 0 HA VAL A 18 20.352 -8.631 -4.408 1.00 0.00 H new ATOM 0 HB VAL A 18 21.121 -5.787 -5.093 1.00 0.00 H new ATOM 0 HG11 VAL A 18 20.254 -6.494 -7.306 1.00 0.00 H new ATOM 0 HG12 VAL A 18 21.510 -7.613 -6.725 1.00 0.00 H new ATOM 0 HG13 VAL A 18 19.793 -8.071 -6.622 1.00 0.00 H new ATOM 0 HG21 VAL A 18 18.749 -5.349 -5.673 1.00 0.00 H new ATOM 0 HG22 VAL A 18 18.290 -6.926 -4.989 1.00 0.00 H new ATOM 0 HG23 VAL A 18 18.934 -5.650 -3.929 1.00 0.00 H new ATOM 276 N GLU A 19 22.740 -8.978 -3.613 1.00 0.00 N ATOM 277 CA GLU A 19 24.171 -9.213 -3.461 1.00 0.00 C ATOM 278 C GLU A 19 24.714 -10.005 -4.646 1.00 0.00 C ATOM 279 O GLU A 19 25.899 -9.930 -4.965 1.00 0.00 O ATOM 280 CB GLU A 19 24.439 -9.982 -2.165 1.00 0.00 C ATOM 281 CG GLU A 19 23.450 -11.145 -2.047 1.00 0.00 C ATOM 282 CD GLU A 19 24.207 -12.465 -1.941 1.00 0.00 C ATOM 283 OE1 GLU A 19 25.273 -12.562 -2.524 1.00 0.00 O ATOM 284 OE2 GLU A 19 23.709 -13.358 -1.277 1.00 0.00 O ATOM 0 H GLU A 19 22.152 -9.788 -3.418 1.00 0.00 H new ATOM 0 HA GLU A 19 24.676 -8.248 -3.422 1.00 0.00 H new ATOM 0 HB2 GLU A 19 25.462 -10.358 -2.158 1.00 0.00 H new ATOM 0 HB3 GLU A 19 24.338 -9.317 -1.307 1.00 0.00 H new ATOM 0 HG2 GLU A 19 22.817 -11.008 -1.170 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.791 -11.163 -2.915 1.00 0.00 H new ATOM 291 N ILE A 20 23.836 -10.765 -5.294 1.00 0.00 N ATOM 292 CA ILE A 20 24.238 -11.568 -6.443 1.00 0.00 C ATOM 293 C ILE A 20 23.032 -11.891 -7.319 1.00 0.00 C ATOM 294 O ILE A 20 21.963 -12.232 -6.810 1.00 0.00 O ATOM 295 CB ILE A 20 24.890 -12.867 -5.969 1.00 0.00 C ATOM 296 CG1 ILE A 20 25.838 -13.386 -7.053 1.00 0.00 C ATOM 297 CG2 ILE A 20 23.806 -13.913 -5.698 1.00 0.00 C ATOM 298 CD1 ILE A 20 26.335 -14.794 -6.661 1.00 0.00 C ATOM 0 H ILE A 20 22.850 -10.841 -5.045 1.00 0.00 H new ATOM 0 HA ILE A 20 24.956 -10.995 -7.030 1.00 0.00 H new ATOM 0 HB ILE A 20 25.451 -12.679 -5.054 1.00 0.00 H new ATOM 0 HG12 ILE A 20 25.325 -13.423 -8.014 1.00 0.00 H new ATOM 0 HG13 ILE A 20 26.684 -12.708 -7.169 1.00 0.00 H new ATOM 0 HG21 ILE A 20 24.271 -14.839 -5.360 1.00 0.00 H new ATOM 0 HG22 ILE A 20 23.129 -13.544 -4.927 1.00 0.00 H new ATOM 0 HG23 ILE A 20 23.245 -14.101 -6.613 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.011 -15.168 -7.430 1.00 0.00 H new ATOM 0 HD12 ILE A 20 26.862 -14.742 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 20 25.483 -15.468 -6.567 1.00 0.00 H new HETATM 310 N NH2 A 21 23.139 -11.803 -8.617 1.00 0.00 N TER 313 NH2 A 21