USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=1 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= -1.06 K(o=-1.1,f=-5.6!) USER MOD Single : A 4 HIS : no HD1:sc= -1.45! C(o=-1.4!,f=-1.1!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0733 USER MOD Single : A 8 GLN : amide:sc=-0.00703 X(o=-0.007,f=0.046) USER MOD Single : A 15 ASN : amide:sc= -12.8! C(o=-13!,f=-13!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -20.609 8.339 8.192 1.00 0.00 C HETATM 2 O ACE A 0 -21.780 8.031 8.413 1.00 0.00 O HETATM 3 CH3 ACE A 0 -20.314 9.351 7.270 1.00 0.00 C HETATM 0 H1 ACE A 0 -19.772 10.153 7.771 1.00 0.00 H new HETATM 0 H2 ACE A 0 -19.700 8.944 6.467 1.00 0.00 H new HETATM 0 H3 ACE A 0 -21.241 9.745 6.853 1.00 0.00 H new ATOM 7 N GLY A 1 -19.643 7.723 8.816 1.00 0.00 N ATOM 8 CA GLY A 1 -19.953 6.670 9.775 1.00 0.00 C ATOM 9 C GLY A 1 -19.585 5.299 9.218 1.00 0.00 C ATOM 10 O GLY A 1 -19.859 4.271 9.838 1.00 0.00 O ATOM 0 H GLY A 1 -18.650 7.918 8.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.410 6.847 10.703 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.015 6.695 10.017 1.00 0.00 H new ATOM 14 N GLN A 2 -18.962 5.291 8.044 1.00 0.00 N ATOM 15 CA GLN A 2 -18.560 4.040 7.413 1.00 0.00 C ATOM 16 C GLN A 2 -17.088 4.089 7.015 1.00 0.00 C ATOM 17 O GLN A 2 -16.264 3.357 7.562 1.00 0.00 O ATOM 18 CB GLN A 2 -19.417 3.781 6.172 1.00 0.00 C ATOM 19 CG GLN A 2 -20.584 2.863 6.540 1.00 0.00 C ATOM 20 CD GLN A 2 -20.086 1.432 6.715 1.00 0.00 C ATOM 21 OE1 GLN A 2 -18.972 1.215 7.190 1.00 0.00 O ATOM 22 NE2 GLN A 2 -20.851 0.437 6.357 1.00 0.00 N ATOM 0 H GLN A 2 -18.726 6.130 7.514 1.00 0.00 H new ATOM 0 HA GLN A 2 -18.705 3.231 8.130 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -19.793 4.723 5.774 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -18.813 3.323 5.389 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -21.053 3.209 7.461 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -21.346 2.899 5.761 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -21.774 0.619 5.963 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -20.526 -0.523 6.471 1.00 0.00 H new ATOM 31 N ARG A 3 -16.769 4.952 6.056 1.00 0.00 N ATOM 32 CA ARG A 3 -15.389 5.086 5.587 1.00 0.00 C ATOM 33 C ARG A 3 -14.642 3.765 5.742 1.00 0.00 C ATOM 34 O ARG A 3 -15.080 2.732 5.237 1.00 0.00 O ATOM 35 CB ARG A 3 -14.656 6.181 6.374 1.00 0.00 C ATOM 36 CG ARG A 3 -14.790 5.913 7.880 1.00 0.00 C ATOM 37 CD ARG A 3 -16.137 6.441 8.376 1.00 0.00 C ATOM 38 NE ARG A 3 -15.939 7.611 9.224 1.00 0.00 N ATOM 39 CZ ARG A 3 -15.750 7.486 10.534 1.00 0.00 C ATOM 40 NH1 ARG A 3 -15.742 6.301 11.081 1.00 0.00 N ATOM 41 NH2 ARG A 3 -15.574 8.547 11.272 1.00 0.00 N ATOM 0 H ARG A 3 -17.438 5.565 5.590 1.00 0.00 H new ATOM 0 HA ARG A 3 -15.417 5.361 4.533 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.604 6.203 6.091 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -15.072 7.158 6.130 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -14.712 4.844 8.078 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.977 6.398 8.420 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -16.769 6.701 7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -16.658 5.663 8.934 1.00 0.00 H new ATOM 0 HE ARG A 3 -15.946 8.541 8.805 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -15.881 5.472 10.503 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.597 6.204 12.086 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -15.581 9.473 10.844 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -15.429 8.451 12.277 1.00 0.00 H new ATOM 55 N HIS A 4 -13.516 3.809 6.445 1.00 0.00 N ATOM 56 CA HIS A 4 -12.713 2.608 6.662 1.00 0.00 C ATOM 57 C HIS A 4 -12.911 1.617 5.521 1.00 0.00 C ATOM 58 O HIS A 4 -13.556 0.581 5.690 1.00 0.00 O ATOM 59 CB HIS A 4 -13.108 1.950 7.986 1.00 0.00 C ATOM 60 CG HIS A 4 -12.576 0.539 8.024 1.00 0.00 C ATOM 61 ND1 HIS A 4 -11.236 0.235 7.795 1.00 0.00 N ATOM 62 CD2 HIS A 4 -13.194 -0.663 8.263 1.00 0.00 C ATOM 63 CE1 HIS A 4 -11.103 -1.099 7.902 1.00 0.00 C ATOM 64 NE2 HIS A 4 -12.264 -1.695 8.186 1.00 0.00 N ATOM 0 H HIS A 4 -13.139 4.655 6.872 1.00 0.00 H new ATOM 0 HA HIS A 4 -11.663 2.897 6.698 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -12.709 2.523 8.823 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -14.193 1.944 8.092 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -14.245 -0.789 8.479 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.169 -1.626 7.774 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -12.433 -2.692 8.318 1.00 0.00 H new ATOM 73 N SER A 5 -12.351 1.940 4.360 1.00 0.00 N ATOM 74 CA SER A 5 -12.473 1.069 3.197 1.00 0.00 C ATOM 75 C SER A 5 -11.627 -0.188 3.378 1.00 0.00 C ATOM 76 O SER A 5 -10.631 -0.378 2.682 1.00 0.00 O ATOM 77 CB SER A 5 -12.022 1.811 1.939 1.00 0.00 C ATOM 78 OG SER A 5 -10.768 2.436 2.186 1.00 0.00 O ATOM 0 H SER A 5 -11.812 2.791 4.200 1.00 0.00 H new ATOM 0 HA SER A 5 -13.518 0.779 3.093 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.937 1.116 1.104 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.764 2.558 1.658 1.00 0.00 H new ATOM 0 HG SER A 5 -10.475 2.911 1.381 1.00 0.00 H new ATOM 84 N ILE A 6 -12.034 -1.034 4.323 1.00 0.00 N ATOM 85 CA ILE A 6 -11.321 -2.271 4.610 1.00 0.00 C ATOM 86 C ILE A 6 -10.393 -2.653 3.458 1.00 0.00 C ATOM 87 O ILE A 6 -9.232 -3.001 3.672 1.00 0.00 O ATOM 88 CB ILE A 6 -12.336 -3.393 4.890 1.00 0.00 C ATOM 89 CG1 ILE A 6 -12.203 -4.551 3.881 1.00 0.00 C ATOM 90 CG2 ILE A 6 -13.745 -2.823 4.811 1.00 0.00 C ATOM 91 CD1 ILE A 6 -13.095 -5.711 4.329 1.00 0.00 C ATOM 0 H ILE A 6 -12.858 -0.881 4.904 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.699 -2.122 5.493 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.134 -3.788 5.886 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.493 -4.217 2.885 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.165 -4.878 3.818 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -14.469 -3.614 5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.860 -2.032 5.552 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -13.917 -2.414 3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.006 -6.534 3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.784 -6.049 5.317 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.132 -5.378 4.370 1.00 0.00 H new ATOM 103 N VAL A 7 -10.914 -2.585 2.236 1.00 0.00 N ATOM 104 CA VAL A 7 -10.123 -2.927 1.059 1.00 0.00 C ATOM 105 C VAL A 7 -8.903 -2.018 0.949 1.00 0.00 C ATOM 106 O VAL A 7 -8.734 -1.308 -0.042 1.00 0.00 O ATOM 107 CB VAL A 7 -10.979 -2.791 -0.201 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.575 -4.153 -0.563 1.00 0.00 C ATOM 109 CG2 VAL A 7 -12.111 -1.793 0.056 1.00 0.00 C ATOM 0 H VAL A 7 -11.872 -2.299 2.036 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.784 -3.958 1.159 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.359 -2.435 -1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.185 -4.056 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.770 -4.865 -0.746 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.195 -4.509 0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.721 -1.696 -0.842 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.730 -2.149 0.879 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.688 -0.822 0.314 1.00 0.00 H new ATOM 119 N GLN A 8 -8.055 -2.047 1.972 1.00 0.00 N ATOM 120 CA GLN A 8 -6.849 -1.220 1.978 1.00 0.00 C ATOM 121 C GLN A 8 -5.659 -2.014 2.508 1.00 0.00 C ATOM 122 O GLN A 8 -5.139 -1.729 3.586 1.00 0.00 O ATOM 123 CB GLN A 8 -7.069 0.017 2.854 1.00 0.00 C ATOM 124 CG GLN A 8 -8.067 0.954 2.170 1.00 0.00 C ATOM 125 CD GLN A 8 -7.345 1.836 1.157 1.00 0.00 C ATOM 126 OE1 GLN A 8 -7.442 1.606 -0.048 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.624 2.838 1.577 1.00 0.00 N ATOM 0 H GLN A 8 -8.177 -2.628 2.802 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.638 -0.909 0.955 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.444 -0.280 3.833 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.123 0.533 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.841 0.372 1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.565 1.575 2.915 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.545 3.026 2.576 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.139 3.434 0.906 1.00 0.00 H new ATOM 136 N PRO A 9 -5.229 -3.000 1.768 1.00 0.00 N ATOM 137 CA PRO A 9 -4.077 -3.868 2.154 1.00 0.00 C ATOM 138 C PRO A 9 -2.754 -3.096 2.135 1.00 0.00 C ATOM 139 O PRO A 9 -2.380 -2.530 1.108 1.00 0.00 O ATOM 140 CB PRO A 9 -4.080 -4.965 1.071 1.00 0.00 C ATOM 141 CG PRO A 9 -5.407 -4.868 0.399 1.00 0.00 C ATOM 142 CD PRO A 9 -5.788 -3.406 0.479 1.00 0.00 C ATOM 0 HA PRO A 9 -4.171 -4.257 3.168 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.269 -4.814 0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.936 -5.951 1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.349 -5.203 -0.636 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.147 -5.495 0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.365 -2.831 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.868 -3.266 0.444 1.00 0.00 H new ATOM 150 N PRO A 10 -2.039 -3.064 3.235 1.00 0.00 N ATOM 151 CA PRO A 10 -0.736 -2.350 3.327 1.00 0.00 C ATOM 152 C PRO A 10 0.431 -3.247 2.929 1.00 0.00 C ATOM 153 O PRO A 10 0.610 -4.327 3.491 1.00 0.00 O ATOM 154 CB PRO A 10 -0.661 -2.009 4.807 1.00 0.00 C ATOM 155 CG PRO A 10 -1.271 -3.194 5.474 1.00 0.00 C ATOM 156 CD PRO A 10 -2.383 -3.691 4.527 1.00 0.00 C ATOM 0 HA PRO A 10 -0.674 -1.488 2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.368 -1.853 5.130 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.209 -1.095 5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.527 -3.972 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.680 -2.926 6.448 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.393 -4.779 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.371 -3.385 4.872 1.00 0.00 H new ATOM 164 N ALA A 11 1.223 -2.798 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.364 -3.585 1.523 1.00 0.00 C ATOM 166 C ALA A 11 3.640 -3.132 2.240 1.00 0.00 C ATOM 167 O ALA A 11 3.970 -1.947 2.230 1.00 0.00 O ATOM 168 CB ALA A 11 2.544 -3.437 0.012 1.00 0.00 C ATOM 0 H ALA A 11 1.100 -1.907 1.485 1.00 0.00 H new ATOM 0 HA ALA A 11 2.177 -4.631 1.764 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.400 -4.029 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.646 -3.788 -0.497 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.714 -2.389 -0.233 1.00 0.00 H new ATOM 174 N PRO A 12 4.363 -4.041 2.853 1.00 0.00 N ATOM 175 CA PRO A 12 5.621 -3.701 3.571 1.00 0.00 C ATOM 176 C PRO A 12 6.786 -3.472 2.601 1.00 0.00 C ATOM 177 O PRO A 12 7.103 -4.347 1.796 1.00 0.00 O ATOM 178 CB PRO A 12 5.887 -4.932 4.444 1.00 0.00 C ATOM 179 CG PRO A 12 5.190 -6.068 3.777 1.00 0.00 C ATOM 180 CD PRO A 12 4.064 -5.481 2.930 1.00 0.00 C ATOM 0 HA PRO A 12 5.529 -2.777 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.956 -5.126 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.509 -4.782 5.455 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.885 -6.632 3.154 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.791 -6.761 4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.038 -5.933 1.939 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.091 -5.659 3.387 1.00 0.00 H new ATOM 188 N PRO A 13 7.435 -2.332 2.663 1.00 0.00 N ATOM 189 CA PRO A 13 8.593 -2.023 1.765 1.00 0.00 C ATOM 190 C PRO A 13 9.649 -3.132 1.790 1.00 0.00 C ATOM 191 O PRO A 13 10.184 -3.456 2.850 1.00 0.00 O ATOM 192 CB PRO A 13 9.167 -0.742 2.372 1.00 0.00 C ATOM 193 CG PRO A 13 7.999 -0.081 3.001 1.00 0.00 C ATOM 194 CD PRO A 13 7.136 -1.205 3.563 1.00 0.00 C ATOM 0 HA PRO A 13 8.293 -1.927 0.722 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.943 -0.962 3.106 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.620 -0.108 1.609 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.314 0.601 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.445 0.510 2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.394 -1.434 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.077 -0.947 3.549 1.00 0.00 H new ATOM 202 N PRO A 14 9.967 -3.709 0.655 1.00 0.00 N ATOM 203 CA PRO A 14 10.989 -4.788 0.569 1.00 0.00 C ATOM 204 C PRO A 14 12.407 -4.233 0.455 1.00 0.00 C ATOM 205 O PRO A 14 12.600 -3.052 0.168 1.00 0.00 O ATOM 206 CB PRO A 14 10.592 -5.539 -0.700 1.00 0.00 C ATOM 207 CG PRO A 14 9.949 -4.517 -1.580 1.00 0.00 C ATOM 208 CD PRO A 14 9.388 -3.417 -0.669 1.00 0.00 C ATOM 0 HA PRO A 14 11.008 -5.415 1.460 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.463 -5.982 -1.183 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.903 -6.354 -0.476 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.674 -4.103 -2.281 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.153 -4.967 -2.173 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.676 -2.426 -1.019 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.299 -3.441 -0.641 1.00 0.00 H new ATOM 216 N ASN A 15 13.393 -5.094 0.681 1.00 0.00 N ATOM 217 CA ASN A 15 14.790 -4.681 0.599 1.00 0.00 C ATOM 218 C ASN A 15 15.126 -4.212 -0.814 1.00 0.00 C ATOM 219 O ASN A 15 14.375 -4.465 -1.756 1.00 0.00 O ATOM 220 CB ASN A 15 15.702 -5.846 0.987 1.00 0.00 C ATOM 221 CG ASN A 15 17.069 -5.683 0.332 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.695 -4.630 0.454 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.572 -6.668 -0.361 1.00 0.00 N ATOM 0 H ASN A 15 13.253 -6.076 0.921 1.00 0.00 H new ATOM 0 HA ASN A 15 14.948 -3.853 1.290 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.812 -5.886 2.071 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.252 -6.789 0.677 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.486 -6.566 -0.803 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.051 -7.539 -0.461 1.00 0.00 H new ATOM 230 N ALA A 16 16.256 -3.527 -0.953 1.00 0.00 N ATOM 231 CA ALA A 16 16.679 -3.027 -2.256 1.00 0.00 C ATOM 232 C ALA A 16 18.007 -3.655 -2.668 1.00 0.00 C ATOM 233 O ALA A 16 18.748 -3.088 -3.472 1.00 0.00 O ATOM 234 CB ALA A 16 16.824 -1.505 -2.209 1.00 0.00 C ATOM 0 H ALA A 16 16.891 -3.307 -0.186 1.00 0.00 H new ATOM 0 HA ALA A 16 15.921 -3.297 -2.991 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.140 -1.139 -3.186 1.00 0.00 H new ATOM 0 HB2 ALA A 16 15.866 -1.056 -1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 16 17.569 -1.233 -1.461 1.00 0.00 H new ATOM 240 N PHE A 17 18.302 -4.827 -2.114 1.00 0.00 N ATOM 241 CA PHE A 17 19.543 -5.521 -2.433 1.00 0.00 C ATOM 242 C PHE A 17 20.631 -4.524 -2.822 1.00 0.00 C ATOM 243 O PHE A 17 20.783 -4.184 -3.995 1.00 0.00 O ATOM 244 CB PHE A 17 19.313 -6.501 -3.586 1.00 0.00 C ATOM 245 CG PHE A 17 18.417 -7.624 -3.123 1.00 0.00 C ATOM 246 CD1 PHE A 17 18.848 -8.489 -2.110 1.00 0.00 C ATOM 247 CD2 PHE A 17 17.157 -7.798 -3.705 1.00 0.00 C ATOM 248 CE1 PHE A 17 18.021 -9.531 -1.676 1.00 0.00 C ATOM 249 CE2 PHE A 17 16.323 -8.837 -3.278 1.00 0.00 C ATOM 250 CZ PHE A 17 16.752 -9.712 -2.265 1.00 0.00 C ATOM 0 H PHE A 17 17.703 -5.313 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 17 19.867 -6.069 -1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 17 18.858 -5.984 -4.431 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.266 -6.901 -3.932 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.821 -8.352 -1.662 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.827 -7.129 -4.486 1.00 0.00 H new ATOM 0 HE1 PHE A 17 18.353 -10.195 -0.892 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.349 -8.967 -3.727 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.113 -10.519 -1.939 1.00 0.00 H new ATOM 260 N VAL A 18 21.382 -4.059 -1.830 1.00 0.00 N ATOM 261 CA VAL A 18 22.451 -3.100 -2.082 1.00 0.00 C ATOM 262 C VAL A 18 21.976 -2.014 -3.042 1.00 0.00 C ATOM 263 O VAL A 18 22.287 -2.046 -4.233 1.00 0.00 O ATOM 264 CB VAL A 18 23.665 -3.815 -2.676 1.00 0.00 C ATOM 265 CG1 VAL A 18 24.727 -2.783 -3.061 1.00 0.00 C ATOM 266 CG2 VAL A 18 24.246 -4.778 -1.638 1.00 0.00 C ATOM 0 H VAL A 18 21.272 -4.328 -0.852 1.00 0.00 H new ATOM 0 HA VAL A 18 22.732 -2.637 -1.136 1.00 0.00 H new ATOM 0 HB VAL A 18 23.361 -4.372 -3.562 1.00 0.00 H new ATOM 0 HG11 VAL A 18 25.593 -3.292 -3.484 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.315 -2.094 -3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 18 25.031 -2.226 -2.175 1.00 0.00 H new ATOM 0 HG21 VAL A 18 25.112 -5.289 -2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 18 24.550 -4.219 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 18 23.491 -5.513 -1.361 1.00 0.00 H new ATOM 276 N GLU A 19 21.222 -1.054 -2.517 1.00 0.00 N ATOM 277 CA GLU A 19 20.709 0.037 -3.337 1.00 0.00 C ATOM 278 C GLU A 19 19.768 -0.499 -4.412 1.00 0.00 C ATOM 279 O GLU A 19 18.550 -0.528 -4.226 1.00 0.00 O ATOM 280 CB GLU A 19 21.870 0.787 -3.996 1.00 0.00 C ATOM 281 CG GLU A 19 21.327 1.982 -4.792 1.00 0.00 C ATOM 282 CD GLU A 19 21.100 1.578 -6.244 1.00 0.00 C ATOM 283 OE1 GLU A 19 20.775 0.425 -6.475 1.00 0.00 O ATOM 284 OE2 GLU A 19 21.255 2.427 -7.106 1.00 0.00 O ATOM 0 H GLU A 19 20.954 -1.009 -1.534 1.00 0.00 H new ATOM 0 HA GLU A 19 20.155 0.721 -2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 19 22.571 1.132 -3.236 1.00 0.00 H new ATOM 0 HB3 GLU A 19 22.420 0.117 -4.657 1.00 0.00 H new ATOM 0 HG2 GLU A 19 20.392 2.329 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 19 22.031 2.813 -4.742 1.00 0.00 H new ATOM 291 N ILE A 20 20.339 -0.923 -5.534 1.00 0.00 N ATOM 292 CA ILE A 20 19.541 -1.458 -6.632 1.00 0.00 C ATOM 293 C ILE A 20 20.440 -1.918 -7.774 1.00 0.00 C ATOM 294 O ILE A 20 21.514 -1.355 -7.990 1.00 0.00 O ATOM 295 CB ILE A 20 18.571 -0.391 -7.141 1.00 0.00 C ATOM 296 CG1 ILE A 20 17.542 -1.041 -8.069 1.00 0.00 C ATOM 297 CG2 ILE A 20 19.347 0.678 -7.912 1.00 0.00 C ATOM 298 CD1 ILE A 20 16.677 0.060 -8.719 1.00 0.00 C ATOM 0 H ILE A 20 21.344 -0.907 -5.707 1.00 0.00 H new ATOM 0 HA ILE A 20 18.977 -2.314 -6.262 1.00 0.00 H new ATOM 0 HB ILE A 20 18.060 0.070 -6.295 1.00 0.00 H new ATOM 0 HG12 ILE A 20 18.047 -1.625 -8.838 1.00 0.00 H new ATOM 0 HG13 ILE A 20 16.912 -1.731 -7.507 1.00 0.00 H new ATOM 0 HG21 ILE A 20 18.656 1.439 -8.275 1.00 0.00 H new ATOM 0 HG22 ILE A 20 20.082 1.140 -7.253 1.00 0.00 H new ATOM 0 HG23 ILE A 20 19.857 0.218 -8.758 1.00 0.00 H new ATOM 0 HD11 ILE A 20 15.942 -0.398 -9.381 1.00 0.00 H new ATOM 0 HD12 ILE A 20 16.163 0.625 -7.942 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.315 0.732 -9.294 1.00 0.00 H new HETATM 310 N NH2 A 21 20.064 -2.916 -8.526 1.00 0.00 N TER 313 NH2 A 21