USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 5 SER OG : rot 60:sc= 0.795 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.495 F(o=-2.4,f=-0.49) USER MOD Single : A 15 ASN : amide:sc= -5.77! C(o=-5.8!,f=-9.1!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -10.792 0.323 12.417 1.00 0.00 C HETATM 2 O ACE A 0 -10.310 0.967 13.348 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.436 0.628 11.098 1.00 0.00 C HETATM 0 H1 ACE A 0 -9.975 -0.244 10.635 1.00 0.00 H new HETATM 0 H2 ACE A 0 -11.327 0.909 10.536 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.728 1.457 11.095 1.00 0.00 H new ATOM 7 N GLY A 1 -11.635 -0.643 12.659 1.00 0.00 N ATOM 8 CA GLY A 1 -12.005 -0.960 14.033 1.00 0.00 C ATOM 9 C GLY A 1 -12.419 -2.422 14.162 1.00 0.00 C ATOM 10 O GLY A 1 -12.210 -3.046 15.202 1.00 0.00 O ATOM 0 H GLY A 1 -12.078 -1.222 11.945 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.164 -0.756 14.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.825 -0.316 14.351 1.00 0.00 H new ATOM 14 N GLN A 2 -13.007 -2.962 13.100 1.00 0.00 N ATOM 15 CA GLN A 2 -13.447 -4.353 13.107 1.00 0.00 C ATOM 16 C GLN A 2 -12.579 -5.195 12.176 1.00 0.00 C ATOM 17 O GLN A 2 -11.674 -5.899 12.622 1.00 0.00 O ATOM 18 CB GLN A 2 -14.908 -4.441 12.663 1.00 0.00 C ATOM 19 CG GLN A 2 -15.796 -3.719 13.680 1.00 0.00 C ATOM 20 CD GLN A 2 -16.645 -4.732 14.442 1.00 0.00 C ATOM 21 OE1 GLN A 2 -17.852 -4.825 14.219 1.00 0.00 O ATOM 22 NE2 GLN A 2 -16.082 -5.500 15.334 1.00 0.00 N ATOM 0 H GLN A 2 -13.189 -2.463 12.229 1.00 0.00 H new ATOM 0 HA GLN A 2 -13.352 -4.739 14.122 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -15.027 -3.992 11.677 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -15.211 -5.485 12.577 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -15.179 -3.152 14.377 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -16.440 -3.003 13.169 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -15.082 -5.421 15.517 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -16.642 -6.180 15.849 1.00 0.00 H new ATOM 31 N ARG A 3 -12.862 -5.116 10.879 1.00 0.00 N ATOM 32 CA ARG A 3 -12.099 -5.877 9.892 1.00 0.00 C ATOM 33 C ARG A 3 -12.944 -6.122 8.645 1.00 0.00 C ATOM 34 O ARG A 3 -12.429 -6.126 7.528 1.00 0.00 O ATOM 35 CB ARG A 3 -11.649 -7.219 10.492 1.00 0.00 C ATOM 36 CG ARG A 3 -11.460 -8.253 9.374 1.00 0.00 C ATOM 37 CD ARG A 3 -12.775 -8.996 9.136 1.00 0.00 C ATOM 38 NE ARG A 3 -12.776 -10.263 9.860 1.00 0.00 N ATOM 39 CZ ARG A 3 -12.416 -11.397 9.266 1.00 0.00 C ATOM 40 NH1 ARG A 3 -12.050 -11.388 8.014 1.00 0.00 N ATOM 41 NH2 ARG A 3 -12.427 -12.517 9.934 1.00 0.00 N ATOM 0 H ARG A 3 -13.607 -4.539 10.488 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.218 -5.300 9.612 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.716 -7.088 11.040 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -12.391 -7.575 11.207 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.139 -7.758 8.457 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.676 -8.959 9.646 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.613 -8.381 9.464 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -12.911 -9.178 8.070 1.00 0.00 H new ATOM 0 HE ARG A 3 -13.058 -10.279 10.840 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.040 -10.512 7.492 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.774 -12.257 7.557 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.712 -12.524 10.913 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -12.151 -13.386 9.477 1.00 0.00 H new ATOM 55 N HIS A 4 -14.244 -6.322 8.849 1.00 0.00 N ATOM 56 CA HIS A 4 -15.160 -6.564 7.735 1.00 0.00 C ATOM 57 C HIS A 4 -14.414 -7.143 6.537 1.00 0.00 C ATOM 58 O HIS A 4 -14.155 -8.344 6.475 1.00 0.00 O ATOM 59 CB HIS A 4 -15.844 -5.258 7.330 1.00 0.00 C ATOM 60 CG HIS A 4 -17.046 -5.026 8.210 1.00 0.00 C ATOM 61 ND1 HIS A 4 -16.973 -5.042 9.601 1.00 0.00 N ATOM 62 CD2 HIS A 4 -18.361 -4.771 7.910 1.00 0.00 C ATOM 63 CE1 HIS A 4 -18.211 -4.803 10.072 1.00 0.00 C ATOM 64 NE2 HIS A 4 -19.094 -4.631 9.085 1.00 0.00 N ATOM 0 H HIS A 4 -14.685 -6.322 9.769 1.00 0.00 H new ATOM 0 HA HIS A 4 -15.911 -7.284 8.059 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -15.146 -4.426 7.423 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -16.149 -5.304 6.284 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -18.766 -4.691 6.912 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -18.460 -4.756 11.122 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -20.092 -4.438 9.173 1.00 0.00 H new ATOM 73 N SER A 5 -14.074 -6.278 5.585 1.00 0.00 N ATOM 74 CA SER A 5 -13.360 -6.714 4.391 1.00 0.00 C ATOM 75 C SER A 5 -12.308 -5.685 3.989 1.00 0.00 C ATOM 76 O SER A 5 -12.183 -5.344 2.813 1.00 0.00 O ATOM 77 CB SER A 5 -14.346 -6.918 3.241 1.00 0.00 C ATOM 78 OG SER A 5 -14.316 -5.779 2.390 1.00 0.00 O ATOM 0 H SER A 5 -14.280 -5.279 5.617 1.00 0.00 H new ATOM 0 HA SER A 5 -12.860 -7.657 4.612 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.086 -7.814 2.678 1.00 0.00 H new ATOM 0 HB3 SER A 5 -15.352 -7.068 3.632 1.00 0.00 H new ATOM 0 HG SER A 5 -13.410 -5.658 2.037 1.00 0.00 H new ATOM 84 N ILE A 6 -11.563 -5.194 4.978 1.00 0.00 N ATOM 85 CA ILE A 6 -10.522 -4.200 4.741 1.00 0.00 C ATOM 86 C ILE A 6 -10.133 -4.155 3.264 1.00 0.00 C ATOM 87 O ILE A 6 -9.545 -5.100 2.737 1.00 0.00 O ATOM 88 CB ILE A 6 -9.302 -4.514 5.625 1.00 0.00 C ATOM 89 CG1 ILE A 6 -8.013 -4.674 4.794 1.00 0.00 C ATOM 90 CG2 ILE A 6 -9.565 -5.803 6.388 1.00 0.00 C ATOM 91 CD1 ILE A 6 -6.807 -4.672 5.735 1.00 0.00 C ATOM 0 H ILE A 6 -11.663 -5.471 5.955 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.906 -3.215 5.005 1.00 0.00 H new ATOM 0 HB ILE A 6 -9.157 -3.678 6.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.045 -5.604 4.226 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.928 -3.862 4.072 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.706 -6.035 7.018 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.451 -5.682 7.012 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.727 -6.617 5.682 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -5.892 -4.785 5.154 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.775 -3.730 6.283 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.894 -5.499 6.439 1.00 0.00 H new ATOM 103 N VAL A 7 -10.470 -3.054 2.599 1.00 0.00 N ATOM 104 CA VAL A 7 -10.154 -2.900 1.185 1.00 0.00 C ATOM 105 C VAL A 7 -8.908 -2.040 1.004 1.00 0.00 C ATOM 106 O VAL A 7 -8.711 -1.426 -0.044 1.00 0.00 O ATOM 107 CB VAL A 7 -11.332 -2.255 0.455 1.00 0.00 C ATOM 108 CG1 VAL A 7 -12.278 -3.346 -0.050 1.00 0.00 C ATOM 109 CG2 VAL A 7 -12.085 -1.335 1.418 1.00 0.00 C ATOM 0 H VAL A 7 -10.959 -2.261 3.014 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.963 -3.888 0.765 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.962 -1.674 -0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -13.118 -2.887 -0.571 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.742 -4.004 -0.735 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.648 -3.926 0.795 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.925 -0.874 0.899 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.455 -1.917 2.262 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.412 -0.558 1.780 1.00 0.00 H new ATOM 119 N GLN A 8 -8.069 -2.001 2.035 1.00 0.00 N ATOM 120 CA GLN A 8 -6.842 -1.209 1.979 1.00 0.00 C ATOM 121 C GLN A 8 -5.657 -2.018 2.497 1.00 0.00 C ATOM 122 O GLN A 8 -5.136 -1.753 3.581 1.00 0.00 O ATOM 123 CB GLN A 8 -7.001 0.059 2.821 1.00 0.00 C ATOM 124 CG GLN A 8 -8.158 0.892 2.268 1.00 0.00 C ATOM 125 CD GLN A 8 -7.810 1.407 0.875 1.00 0.00 C ATOM 126 OE1 GLN A 8 -6.569 1.384 0.472 1.00 0.00 O flip ATOM 127 NE2 GLN A 8 -8.691 1.843 0.134 1.00 0.00 N flip ATOM 0 H GLN A 8 -8.213 -2.503 2.911 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.655 -0.936 0.940 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.192 -0.203 3.862 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.079 0.640 2.803 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -9.064 0.288 2.226 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.364 1.730 2.934 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.661 1.861 0.450 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.451 2.187 -0.796 1.00 0.00 H new ATOM 136 N PRO A 9 -5.229 -2.994 1.744 1.00 0.00 N ATOM 137 CA PRO A 9 -4.081 -3.872 2.117 1.00 0.00 C ATOM 138 C PRO A 9 -2.757 -3.101 2.118 1.00 0.00 C ATOM 139 O PRO A 9 -2.378 -2.515 1.104 1.00 0.00 O ATOM 140 CB PRO A 9 -4.082 -4.949 1.015 1.00 0.00 C ATOM 141 CG PRO A 9 -5.407 -4.838 0.340 1.00 0.00 C ATOM 142 CD PRO A 9 -5.788 -3.378 0.447 1.00 0.00 C ATOM 0 HA PRO A 9 -4.179 -4.281 3.122 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.268 -4.786 0.308 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.941 -5.943 1.440 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.345 -5.153 -0.702 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.149 -5.475 0.822 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.365 -2.789 -0.367 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.868 -3.238 0.414 1.00 0.00 H new ATOM 150 N PRO A 10 -2.046 -3.091 3.221 1.00 0.00 N ATOM 151 CA PRO A 10 -0.743 -2.380 3.331 1.00 0.00 C ATOM 152 C PRO A 10 0.426 -3.268 2.920 1.00 0.00 C ATOM 153 O PRO A 10 0.606 -4.357 3.464 1.00 0.00 O ATOM 154 CB PRO A 10 -0.673 -2.067 4.818 1.00 0.00 C ATOM 155 CG PRO A 10 -1.284 -3.266 5.460 1.00 0.00 C ATOM 156 CD PRO A 10 -2.394 -3.743 4.500 1.00 0.00 C ATOM 0 HA PRO A 10 -0.679 -1.506 2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.355 -1.916 5.148 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.223 -1.158 5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.540 -4.047 5.615 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.695 -3.018 6.439 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.405 -4.829 4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.382 -3.443 4.848 1.00 0.00 H new ATOM 164 N ALA A 11 1.220 -2.801 1.967 1.00 0.00 N ATOM 165 CA ALA A 11 2.363 -3.577 1.514 1.00 0.00 C ATOM 166 C ALA A 11 3.635 -3.131 2.241 1.00 0.00 C ATOM 167 O ALA A 11 3.968 -1.946 2.239 1.00 0.00 O ATOM 168 CB ALA A 11 2.547 -3.404 0.005 1.00 0.00 C ATOM 0 H ALA A 11 1.096 -1.903 1.499 1.00 0.00 H new ATOM 0 HA ALA A 11 2.179 -4.628 1.738 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.405 -3.989 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.652 -3.749 -0.513 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.715 -2.351 -0.223 1.00 0.00 H new ATOM 174 N PRO A 12 4.352 -4.043 2.855 1.00 0.00 N ATOM 175 CA PRO A 12 5.605 -3.707 3.583 1.00 0.00 C ATOM 176 C PRO A 12 6.776 -3.466 2.624 1.00 0.00 C ATOM 177 O PRO A 12 7.102 -4.333 1.814 1.00 0.00 O ATOM 178 CB PRO A 12 5.869 -4.945 4.447 1.00 0.00 C ATOM 179 CG PRO A 12 5.170 -6.077 3.773 1.00 0.00 C ATOM 180 CD PRO A 12 4.051 -5.483 2.922 1.00 0.00 C ATOM 0 HA PRO A 12 5.506 -2.788 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.938 -5.141 4.530 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.492 -4.801 5.459 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.865 -6.642 3.152 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.765 -6.771 4.510 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.031 -5.929 1.928 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.074 -5.662 3.372 1.00 0.00 H new ATOM 188 N PRO A 13 7.418 -2.323 2.700 1.00 0.00 N ATOM 189 CA PRO A 13 8.582 -2.001 1.815 1.00 0.00 C ATOM 190 C PRO A 13 9.644 -3.104 1.839 1.00 0.00 C ATOM 191 O PRO A 13 10.170 -3.436 2.901 1.00 0.00 O ATOM 192 CB PRO A 13 9.146 -0.721 2.436 1.00 0.00 C ATOM 193 CG PRO A 13 7.969 -0.072 3.060 1.00 0.00 C ATOM 194 CD PRO A 13 7.108 -1.205 3.607 1.00 0.00 C ATOM 0 HA PRO A 13 8.288 -1.899 0.770 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.917 -0.942 3.174 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.602 -0.079 1.682 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.274 0.607 3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.417 0.521 2.330 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.361 -1.442 4.641 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.048 -0.952 3.588 1.00 0.00 H new ATOM 202 N PRO A 14 9.978 -3.670 0.703 1.00 0.00 N ATOM 203 CA PRO A 14 11.006 -4.743 0.619 1.00 0.00 C ATOM 204 C PRO A 14 12.422 -4.179 0.545 1.00 0.00 C ATOM 205 O PRO A 14 12.683 -3.222 -0.183 1.00 0.00 O ATOM 206 CB PRO A 14 10.640 -5.476 -0.669 1.00 0.00 C ATOM 207 CG PRO A 14 9.996 -4.448 -1.543 1.00 0.00 C ATOM 208 CD PRO A 14 9.411 -3.368 -0.625 1.00 0.00 C ATOM 0 HA PRO A 14 11.009 -5.386 1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.525 -5.898 -1.146 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.960 -6.304 -0.470 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.725 -4.016 -2.228 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.213 -4.899 -2.153 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.690 -2.369 -0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.322 -3.406 -0.610 1.00 0.00 H new ATOM 216 N ASN A 15 13.333 -4.780 1.304 1.00 0.00 N ATOM 217 CA ASN A 15 14.720 -4.330 1.316 1.00 0.00 C ATOM 218 C ASN A 15 15.361 -4.532 -0.053 1.00 0.00 C ATOM 219 O ASN A 15 14.830 -5.255 -0.897 1.00 0.00 O ATOM 220 CB ASN A 15 15.511 -5.103 2.372 1.00 0.00 C ATOM 221 CG ASN A 15 17.007 -4.974 2.100 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.617 -5.884 1.538 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.637 -3.892 2.467 1.00 0.00 N ATOM 0 H ASN A 15 13.138 -5.574 1.914 1.00 0.00 H new ATOM 0 HA ASN A 15 14.735 -3.267 1.558 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.279 -4.719 3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.220 -6.153 2.360 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.637 -3.799 2.288 1.00 0.00 H new ATOM 0 HD22 ASN A 15 17.130 -3.139 2.932 1.00 0.00 H new ATOM 230 N ALA A 16 16.504 -3.890 -0.267 1.00 0.00 N ATOM 231 CA ALA A 16 17.209 -4.008 -1.538 1.00 0.00 C ATOM 232 C ALA A 16 18.528 -4.751 -1.354 1.00 0.00 C ATOM 233 O ALA A 16 19.586 -4.265 -1.752 1.00 0.00 O ATOM 234 CB ALA A 16 17.480 -2.618 -2.117 1.00 0.00 C ATOM 0 H ALA A 16 16.960 -3.287 0.418 1.00 0.00 H new ATOM 0 HA ALA A 16 16.581 -4.572 -2.228 1.00 0.00 H new ATOM 0 HB1 ALA A 16 18.007 -2.716 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 16 16.534 -2.100 -2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.092 -2.046 -1.419 1.00 0.00 H new ATOM 240 N PHE A 17 18.456 -5.931 -0.747 1.00 0.00 N ATOM 241 CA PHE A 17 19.653 -6.732 -0.515 1.00 0.00 C ATOM 242 C PHE A 17 20.871 -5.835 -0.324 1.00 0.00 C ATOM 243 O PHE A 17 21.566 -5.503 -1.284 1.00 0.00 O ATOM 244 CB PHE A 17 19.890 -7.673 -1.699 1.00 0.00 C ATOM 245 CG PHE A 17 18.562 -8.157 -2.229 1.00 0.00 C ATOM 246 CD1 PHE A 17 17.916 -9.235 -1.615 1.00 0.00 C ATOM 247 CD2 PHE A 17 17.979 -7.527 -3.335 1.00 0.00 C ATOM 248 CE1 PHE A 17 16.685 -9.687 -2.104 1.00 0.00 C ATOM 249 CE2 PHE A 17 16.749 -7.972 -3.830 1.00 0.00 C ATOM 250 CZ PHE A 17 16.096 -9.059 -3.216 1.00 0.00 C ATOM 0 H PHE A 17 17.590 -6.351 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 17 19.503 -7.319 0.391 1.00 0.00 H new ATOM 0 HB2 PHE A 17 20.441 -7.155 -2.484 1.00 0.00 H new ATOM 0 HB3 PHE A 17 20.500 -8.521 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 17 18.368 -9.719 -0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.480 -6.695 -3.807 1.00 0.00 H new ATOM 0 HE1 PHE A 17 16.187 -10.518 -1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 17 16.300 -7.483 -4.682 1.00 0.00 H new ATOM 0 HZ PHE A 17 15.148 -9.408 -3.597 1.00 0.00 H new ATOM 260 N VAL A 18 21.123 -5.444 0.921 1.00 0.00 N ATOM 261 CA VAL A 18 22.261 -4.584 1.226 1.00 0.00 C ATOM 262 C VAL A 18 22.194 -3.297 0.410 1.00 0.00 C ATOM 263 O VAL A 18 22.655 -3.250 -0.731 1.00 0.00 O ATOM 264 CB VAL A 18 23.567 -5.318 0.920 1.00 0.00 C ATOM 265 CG1 VAL A 18 24.736 -4.334 0.996 1.00 0.00 C ATOM 266 CG2 VAL A 18 23.775 -6.434 1.946 1.00 0.00 C ATOM 0 H VAL A 18 20.559 -5.706 1.730 1.00 0.00 H new ATOM 0 HA VAL A 18 22.227 -4.331 2.286 1.00 0.00 H new ATOM 0 HB VAL A 18 23.517 -5.746 -0.081 1.00 0.00 H new ATOM 0 HG11 VAL A 18 25.667 -4.857 0.778 1.00 0.00 H new ATOM 0 HG12 VAL A 18 24.589 -3.537 0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 18 24.787 -3.906 1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 18 24.706 -6.958 1.729 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.825 -6.004 2.946 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.943 -7.136 1.894 1.00 0.00 H new ATOM 276 N GLU A 19 21.619 -2.256 1.003 1.00 0.00 N ATOM 277 CA GLU A 19 21.498 -0.972 0.320 1.00 0.00 C ATOM 278 C GLU A 19 22.524 0.019 0.859 1.00 0.00 C ATOM 279 O GLU A 19 22.492 1.204 0.525 1.00 0.00 O ATOM 280 CB GLU A 19 20.089 -0.408 0.515 1.00 0.00 C ATOM 281 CG GLU A 19 19.867 -0.086 1.996 1.00 0.00 C ATOM 282 CD GLU A 19 20.045 -1.348 2.835 1.00 0.00 C ATOM 283 OE1 GLU A 19 21.182 -1.724 3.070 1.00 0.00 O ATOM 284 OE2 GLU A 19 19.042 -1.919 3.230 1.00 0.00 O ATOM 0 H GLU A 19 21.232 -2.275 1.947 1.00 0.00 H new ATOM 0 HA GLU A 19 21.683 -1.127 -0.743 1.00 0.00 H new ATOM 0 HB2 GLU A 19 19.960 0.491 -0.087 1.00 0.00 H new ATOM 0 HB3 GLU A 19 19.347 -1.130 0.174 1.00 0.00 H new ATOM 0 HG2 GLU A 19 20.572 0.679 2.320 1.00 0.00 H new ATOM 0 HG3 GLU A 19 18.866 0.320 2.143 1.00 0.00 H new ATOM 291 N ILE A 20 23.433 -0.473 1.694 1.00 0.00 N ATOM 292 CA ILE A 20 24.465 0.379 2.274 1.00 0.00 C ATOM 293 C ILE A 20 23.835 1.486 3.115 1.00 0.00 C ATOM 294 O ILE A 20 24.308 1.783 4.212 1.00 0.00 O ATOM 295 CB ILE A 20 25.314 1.000 1.163 1.00 0.00 C ATOM 296 CG1 ILE A 20 25.621 -0.060 0.104 1.00 0.00 C ATOM 297 CG2 ILE A 20 26.625 1.522 1.756 1.00 0.00 C ATOM 298 CD1 ILE A 20 26.605 0.526 -0.930 1.00 0.00 C ATOM 0 H ILE A 20 23.477 -1.450 1.983 1.00 0.00 H new ATOM 0 HA ILE A 20 25.098 -0.234 2.916 1.00 0.00 H new ATOM 0 HB ILE A 20 24.768 1.824 0.705 1.00 0.00 H new ATOM 0 HG12 ILE A 20 26.051 -0.945 0.572 1.00 0.00 H new ATOM 0 HG13 ILE A 20 24.702 -0.375 -0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 20 27.231 1.965 0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 20 26.407 2.276 2.512 1.00 0.00 H new ATOM 0 HG23 ILE A 20 27.171 0.697 2.213 1.00 0.00 H new ATOM 0 HD11 ILE A 20 26.827 -0.226 -1.687 1.00 0.00 H new ATOM 0 HD12 ILE A 20 26.157 1.398 -1.405 1.00 0.00 H new ATOM 0 HD13 ILE A 20 27.527 0.820 -0.429 1.00 0.00 H new HETATM 310 N NH2 A 21 22.788 2.119 2.661 1.00 0.00 N TER 313 NH2 A 21