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 Set 1.1: A 5 SER OG : rot 68:sc= 1.04 USER MOD Set 1.2: A 8 GLN : amide:sc= -0.0461 K(o=1,f=-0.58) USER MOD Single : A 2 GLN : amide:sc= -0.877 K(o=-0.88,f=-0.023) USER MOD Single : A 4 HIS : no HD1:sc= -1.98! C(o=-2!,f=-4.2!) USER MOD Single : A 15 ASN : amide:sc= -11.6! C(o=-12!,f=-0.47!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.944 10.604 7.028 1.00 0.00 C HETATM 2 O ACE A 0 -10.836 10.847 7.507 1.00 0.00 O HETATM 3 CH3 ACE A 0 -12.443 11.390 5.982 1.00 0.00 C HETATM 0 H1 ACE A 0 -12.625 10.762 5.110 1.00 0.00 H new HETATM 0 H2 ACE A 0 -13.377 11.859 6.293 1.00 0.00 H new HETATM 0 H3 ACE A 0 -11.716 12.162 5.728 1.00 0.00 H new ATOM 7 N GLY A 1 -12.653 9.612 7.494 1.00 0.00 N ATOM 8 CA GLY A 1 -12.092 8.820 8.583 1.00 0.00 C ATOM 9 C GLY A 1 -12.873 7.524 8.772 1.00 0.00 C ATOM 10 O GLY A 1 -12.988 7.014 9.887 1.00 0.00 O ATOM 0 H GLY A 1 -13.577 9.332 7.165 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.047 8.592 8.371 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.111 9.399 9.506 1.00 0.00 H new ATOM 14 N GLN A 2 -13.409 6.996 7.677 1.00 0.00 N ATOM 15 CA GLN A 2 -14.177 5.759 7.734 1.00 0.00 C ATOM 16 C GLN A 2 -13.700 4.782 6.664 1.00 0.00 C ATOM 17 O GLN A 2 -14.438 3.888 6.253 1.00 0.00 O ATOM 18 CB GLN A 2 -15.664 6.057 7.529 1.00 0.00 C ATOM 19 CG GLN A 2 -16.091 7.189 8.465 1.00 0.00 C ATOM 20 CD GLN A 2 -17.607 7.349 8.433 1.00 0.00 C ATOM 21 OE1 GLN A 2 -18.115 8.468 8.480 1.00 0.00 O ATOM 22 NE2 GLN A 2 -18.363 6.288 8.356 1.00 0.00 N ATOM 0 H GLN A 2 -13.326 7.403 6.745 1.00 0.00 H new ATOM 0 HA GLN A 2 -14.029 5.307 8.715 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -15.850 6.338 6.492 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -16.256 5.163 7.728 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -15.761 6.975 9.482 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -15.612 8.121 8.164 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -17.939 5.361 8.317 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -19.378 6.386 8.335 1.00 0.00 H new ATOM 31 N ARG A 3 -12.462 4.966 6.214 1.00 0.00 N ATOM 32 CA ARG A 3 -11.894 4.096 5.184 1.00 0.00 C ATOM 33 C ARG A 3 -12.993 3.563 4.270 1.00 0.00 C ATOM 34 O ARG A 3 -13.227 2.357 4.204 1.00 0.00 O ATOM 35 CB ARG A 3 -11.149 2.918 5.827 1.00 0.00 C ATOM 36 CG ARG A 3 -12.065 2.217 6.839 1.00 0.00 C ATOM 37 CD ARG A 3 -12.058 2.993 8.158 1.00 0.00 C ATOM 38 NE ARG A 3 -11.367 2.227 9.190 1.00 0.00 N ATOM 39 CZ ARG A 3 -10.740 2.835 10.192 1.00 0.00 C ATOM 40 NH1 ARG A 3 -10.735 4.138 10.265 1.00 0.00 N ATOM 41 NH2 ARG A 3 -10.129 2.129 11.103 1.00 0.00 N ATOM 0 H ARG A 3 -11.836 5.702 6.541 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.192 4.684 4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -10.833 2.212 5.059 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.247 3.274 6.324 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -13.080 2.157 6.446 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -11.726 1.194 7.005 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.566 3.956 8.019 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -13.081 3.200 8.472 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.365 1.208 9.142 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -11.212 4.691 9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.254 4.604 11.034 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -10.132 1.111 11.046 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.648 2.595 11.872 1.00 0.00 H new ATOM 55 N HIS A 4 -13.663 4.471 3.568 1.00 0.00 N ATOM 56 CA HIS A 4 -14.736 4.079 2.660 1.00 0.00 C ATOM 57 C HIS A 4 -14.451 2.708 2.054 1.00 0.00 C ATOM 58 O HIS A 4 -15.208 1.760 2.257 1.00 0.00 O ATOM 59 CB HIS A 4 -14.881 5.116 1.543 1.00 0.00 C ATOM 60 CG HIS A 4 -13.826 6.182 1.707 1.00 0.00 C ATOM 61 ND1 HIS A 4 -12.470 5.886 1.821 1.00 0.00 N ATOM 62 CD2 HIS A 4 -13.916 7.551 1.773 1.00 0.00 C ATOM 63 CE1 HIS A 4 -11.813 7.053 1.950 1.00 0.00 C ATOM 64 NE2 HIS A 4 -12.644 8.098 1.927 1.00 0.00 N ATOM 0 H HIS A 4 -13.485 5.474 3.609 1.00 0.00 H new ATOM 0 HA HIS A 4 -15.666 4.026 3.227 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -14.779 4.635 0.570 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -15.874 5.564 1.575 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -14.834 8.117 1.714 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.742 7.135 2.059 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -12.400 9.085 2.005 1.00 0.00 H new ATOM 73 N SER A 5 -13.354 2.612 1.310 1.00 0.00 N ATOM 74 CA SER A 5 -12.979 1.352 0.679 1.00 0.00 C ATOM 75 C SER A 5 -12.137 0.506 1.629 1.00 0.00 C ATOM 76 O SER A 5 -11.031 0.090 1.286 1.00 0.00 O ATOM 77 CB SER A 5 -12.187 1.624 -0.601 1.00 0.00 C ATOM 78 OG SER A 5 -10.817 1.810 -0.275 1.00 0.00 O ATOM 0 H SER A 5 -12.713 3.385 1.130 1.00 0.00 H new ATOM 0 HA SER A 5 -13.890 0.806 0.434 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.298 0.791 -1.295 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.577 2.510 -1.102 1.00 0.00 H new ATOM 0 HG SER A 5 -10.436 0.962 0.035 1.00 0.00 H new ATOM 84 N ILE A 6 -12.671 0.267 2.826 1.00 0.00 N ATOM 85 CA ILE A 6 -11.979 -0.522 3.837 1.00 0.00 C ATOM 86 C ILE A 6 -10.857 -1.352 3.214 1.00 0.00 C ATOM 87 O ILE A 6 -9.729 -1.356 3.706 1.00 0.00 O ATOM 88 CB ILE A 6 -12.990 -1.426 4.561 1.00 0.00 C ATOM 89 CG1 ILE A 6 -12.641 -2.920 4.403 1.00 0.00 C ATOM 90 CG2 ILE A 6 -14.380 -1.175 3.991 1.00 0.00 C ATOM 91 CD1 ILE A 6 -13.553 -3.747 5.312 1.00 0.00 C ATOM 0 H ILE A 6 -13.586 0.612 3.118 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.522 0.154 4.560 1.00 0.00 H new ATOM 0 HB ILE A 6 -12.958 -1.184 5.623 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.766 -3.227 3.365 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.596 -3.091 4.662 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -15.103 -1.813 4.500 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -14.651 -0.130 4.140 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.383 -1.402 2.925 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.311 -4.804 5.205 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.405 -3.444 6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.593 -3.582 5.031 1.00 0.00 H new ATOM 103 N VAL A 7 -11.177 -2.050 2.129 1.00 0.00 N ATOM 104 CA VAL A 7 -10.189 -2.879 1.448 1.00 0.00 C ATOM 105 C VAL A 7 -8.932 -2.071 1.140 1.00 0.00 C ATOM 106 O VAL A 7 -8.758 -1.577 0.026 1.00 0.00 O ATOM 107 CB VAL A 7 -10.775 -3.429 0.147 1.00 0.00 C ATOM 108 CG1 VAL A 7 -11.224 -4.876 0.359 1.00 0.00 C ATOM 109 CG2 VAL A 7 -11.980 -2.579 -0.267 1.00 0.00 C ATOM 0 H VAL A 7 -12.105 -2.059 1.705 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.923 -3.707 2.105 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.017 -3.395 -0.635 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.642 -5.267 -0.569 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -10.368 -5.483 0.656 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -11.982 -4.911 1.141 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.399 -2.969 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.737 -2.615 0.517 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.663 -1.547 -0.418 1.00 0.00 H new ATOM 119 N GLN A 8 -8.060 -1.941 2.135 1.00 0.00 N ATOM 120 CA GLN A 8 -6.819 -1.188 1.958 1.00 0.00 C ATOM 121 C GLN A 8 -5.629 -1.990 2.476 1.00 0.00 C ATOM 122 O GLN A 8 -5.067 -1.678 3.525 1.00 0.00 O ATOM 123 CB GLN A 8 -6.906 0.141 2.710 1.00 0.00 C ATOM 124 CG GLN A 8 -8.047 0.979 2.128 1.00 0.00 C ATOM 125 CD GLN A 8 -7.582 1.685 0.860 1.00 0.00 C ATOM 126 OE1 GLN A 8 -8.086 1.405 -0.228 1.00 0.00 O ATOM 127 NE2 GLN A 8 -6.644 2.590 0.935 1.00 0.00 N ATOM 0 H GLN A 8 -8.186 -2.342 3.064 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.679 -0.996 0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.077 -0.039 3.771 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.963 0.682 2.626 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.902 0.340 1.906 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.380 1.713 2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.228 2.820 1.838 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.327 3.067 0.091 1.00 0.00 H new ATOM 136 N PRO A 9 -5.242 -3.009 1.757 1.00 0.00 N ATOM 137 CA PRO A 9 -4.092 -3.884 2.137 1.00 0.00 C ATOM 138 C PRO A 9 -2.766 -3.117 2.116 1.00 0.00 C ATOM 139 O PRO A 9 -2.392 -2.553 1.087 1.00 0.00 O ATOM 140 CB PRO A 9 -4.107 -4.978 1.053 1.00 0.00 C ATOM 141 CG PRO A 9 -5.457 -4.907 0.429 1.00 0.00 C ATOM 142 CD PRO A 9 -5.851 -3.447 0.501 1.00 0.00 C ATOM 0 HA PRO A 9 -4.182 -4.276 3.150 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.324 -4.808 0.314 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.927 -5.962 1.487 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.433 -5.258 -0.603 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.171 -5.534 0.963 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.471 -2.883 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.934 -3.320 0.510 1.00 0.00 H new ATOM 150 N PRO A 10 -2.049 -3.088 3.214 1.00 0.00 N ATOM 151 CA PRO A 10 -0.742 -2.379 3.304 1.00 0.00 C ATOM 152 C PRO A 10 0.423 -3.281 2.914 1.00 0.00 C ATOM 153 O PRO A 10 0.599 -4.358 3.483 1.00 0.00 O ATOM 154 CB PRO A 10 -0.670 -2.030 4.782 1.00 0.00 C ATOM 155 CG PRO A 10 -1.281 -3.211 5.454 1.00 0.00 C ATOM 156 CD PRO A 10 -2.392 -3.712 4.508 1.00 0.00 C ATOM 0 HA PRO A 10 -0.675 -1.522 2.634 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.359 -1.872 5.107 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.218 -1.115 5.004 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.537 -3.989 5.628 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.691 -2.938 6.426 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.401 -4.800 4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -3.380 -3.406 4.852 1.00 0.00 H new ATOM 164 N ALA A 11 1.219 -2.840 1.951 1.00 0.00 N ATOM 165 CA ALA A 11 2.361 -3.630 1.517 1.00 0.00 C ATOM 166 C ALA A 11 3.632 -3.173 2.238 1.00 0.00 C ATOM 167 O ALA A 11 3.959 -1.986 2.227 1.00 0.00 O ATOM 168 CB ALA A 11 2.550 -3.489 0.005 1.00 0.00 C ATOM 0 H ALA A 11 1.098 -1.953 1.462 1.00 0.00 H new ATOM 0 HA ALA A 11 2.172 -4.675 1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.407 -4.084 -0.312 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.655 -3.841 -0.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.723 -2.442 -0.244 1.00 0.00 H new ATOM 174 N PRO A 12 4.354 -4.077 2.859 1.00 0.00 N ATOM 175 CA PRO A 12 5.605 -3.729 3.584 1.00 0.00 C ATOM 176 C PRO A 12 6.772 -3.480 2.621 1.00 0.00 C ATOM 177 O PRO A 12 7.105 -4.347 1.814 1.00 0.00 O ATOM 178 CB PRO A 12 5.881 -4.963 4.450 1.00 0.00 C ATOM 179 CG PRO A 12 5.187 -6.101 3.784 1.00 0.00 C ATOM 180 CD PRO A 12 4.060 -5.518 2.936 1.00 0.00 C ATOM 0 HA PRO A 12 5.500 -2.810 4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.952 -5.152 4.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.508 -4.819 5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.883 -6.664 3.162 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.790 -6.795 4.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.036 -5.970 1.945 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.087 -5.699 3.393 1.00 0.00 H new ATOM 188 N PRO A 13 7.404 -2.332 2.692 1.00 0.00 N ATOM 189 CA PRO A 13 8.564 -2.002 1.804 1.00 0.00 C ATOM 190 C PRO A 13 9.637 -3.094 1.833 1.00 0.00 C ATOM 191 O PRO A 13 10.167 -3.416 2.897 1.00 0.00 O ATOM 192 CB PRO A 13 9.115 -0.713 2.420 1.00 0.00 C ATOM 193 CG PRO A 13 7.934 -0.074 3.042 1.00 0.00 C ATOM 194 CD PRO A 13 7.084 -1.213 3.596 1.00 0.00 C ATOM 0 HA PRO A 13 8.269 -1.908 0.759 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.889 -0.924 3.158 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.563 -0.070 1.663 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.233 0.611 3.835 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.375 0.510 2.310 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.341 -1.443 4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.022 -0.970 3.578 1.00 0.00 H new ATOM 202 N PRO A 14 9.976 -3.663 0.699 1.00 0.00 N ATOM 203 CA PRO A 14 11.013 -4.725 0.620 1.00 0.00 C ATOM 204 C PRO A 14 12.425 -4.145 0.546 1.00 0.00 C ATOM 205 O PRO A 14 12.658 -3.137 -0.119 1.00 0.00 O ATOM 206 CB PRO A 14 10.658 -5.466 -0.665 1.00 0.00 C ATOM 207 CG PRO A 14 10.000 -4.451 -1.543 1.00 0.00 C ATOM 208 CD PRO A 14 9.404 -3.371 -0.630 1.00 0.00 C ATOM 0 HA PRO A 14 11.020 -5.365 1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 14 11.549 -5.877 -1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 14 9.989 -6.303 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.722 -4.014 -2.233 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.221 -4.915 -2.148 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.674 -2.371 -0.968 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.315 -3.420 -0.614 1.00 0.00 H new ATOM 216 N ASN A 15 13.361 -4.791 1.234 1.00 0.00 N ATOM 217 CA ASN A 15 14.745 -4.330 1.240 1.00 0.00 C ATOM 218 C ASN A 15 15.276 -4.214 -0.187 1.00 0.00 C ATOM 219 O ASN A 15 14.797 -4.896 -1.093 1.00 0.00 O ATOM 220 CB ASN A 15 15.616 -5.305 2.034 1.00 0.00 C ATOM 221 CG ASN A 15 17.088 -5.057 1.728 1.00 0.00 C ATOM 222 OD1 ASN A 15 17.840 -6.002 1.484 1.00 0.00 O ATOM 223 ND2 ASN A 15 17.548 -3.836 1.725 1.00 0.00 N ATOM 0 H ASN A 15 13.189 -5.628 1.790 1.00 0.00 H new ATOM 0 HA ASN A 15 14.780 -3.347 1.710 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.432 -5.183 3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 15 15.351 -6.331 1.780 1.00 0.00 H new ATOM 0 HD21 ASN A 15 18.532 -3.662 1.520 1.00 0.00 H new ATOM 0 HD22 ASN A 15 16.924 -3.055 1.927 1.00 0.00 H new ATOM 230 N ALA A 16 16.267 -3.347 -0.381 1.00 0.00 N ATOM 231 CA ALA A 16 16.849 -3.154 -1.704 1.00 0.00 C ATOM 232 C ALA A 16 18.358 -2.955 -1.603 1.00 0.00 C ATOM 233 O ALA A 16 18.980 -2.391 -2.503 1.00 0.00 O ATOM 234 CB ALA A 16 16.217 -1.934 -2.372 1.00 0.00 C ATOM 0 H ALA A 16 16.680 -2.773 0.354 1.00 0.00 H new ATOM 0 HA ALA A 16 16.652 -4.043 -2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 16 16.654 -1.793 -3.360 1.00 0.00 H new ATOM 0 HB2 ALA A 16 15.142 -2.088 -2.469 1.00 0.00 H new ATOM 0 HB3 ALA A 16 16.403 -1.049 -1.763 1.00 0.00 H new ATOM 240 N PHE A 17 18.941 -3.421 -0.503 1.00 0.00 N ATOM 241 CA PHE A 17 20.378 -3.285 -0.297 1.00 0.00 C ATOM 242 C PHE A 17 21.042 -4.658 -0.229 1.00 0.00 C ATOM 243 O PHE A 17 21.048 -5.303 0.819 1.00 0.00 O ATOM 244 CB PHE A 17 20.651 -2.519 0.998 1.00 0.00 C ATOM 245 CG PHE A 17 20.954 -1.076 0.675 1.00 0.00 C ATOM 246 CD1 PHE A 17 20.085 -0.348 -0.145 1.00 0.00 C ATOM 247 CD2 PHE A 17 22.102 -0.469 1.194 1.00 0.00 C ATOM 248 CE1 PHE A 17 20.360 0.990 -0.448 1.00 0.00 C ATOM 249 CE2 PHE A 17 22.387 0.868 0.898 1.00 0.00 C ATOM 250 CZ PHE A 17 21.518 1.606 0.076 1.00 0.00 C ATOM 0 H PHE A 17 18.445 -3.892 0.254 1.00 0.00 H new ATOM 0 HA PHE A 17 20.796 -2.733 -1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.786 -2.581 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.491 -2.968 1.529 1.00 0.00 H new ATOM 0 HD1 PHE A 17 19.200 -0.820 -0.545 1.00 0.00 H new ATOM 0 HD2 PHE A 17 22.771 -1.035 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.688 1.551 -1.081 1.00 0.00 H new ATOM 0 HE2 PHE A 17 23.275 1.333 1.301 1.00 0.00 H new ATOM 0 HZ PHE A 17 21.735 2.639 -0.154 1.00 0.00 H new ATOM 260 N VAL A 18 21.601 -5.097 -1.353 1.00 0.00 N ATOM 261 CA VAL A 18 22.266 -6.393 -1.408 1.00 0.00 C ATOM 262 C VAL A 18 23.488 -6.330 -2.318 1.00 0.00 C ATOM 263 O VAL A 18 23.427 -6.721 -3.484 1.00 0.00 O ATOM 264 CB VAL A 18 21.296 -7.455 -1.927 1.00 0.00 C ATOM 265 CG1 VAL A 18 21.807 -8.845 -1.543 1.00 0.00 C ATOM 266 CG2 VAL A 18 19.916 -7.232 -1.304 1.00 0.00 C ATOM 0 H VAL A 18 21.607 -4.578 -2.231 1.00 0.00 H new ATOM 0 HA VAL A 18 22.590 -6.657 -0.401 1.00 0.00 H new ATOM 0 HB VAL A 18 21.223 -7.381 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.115 -9.602 -1.913 1.00 0.00 H new ATOM 0 HG12 VAL A 18 22.791 -9.006 -1.984 1.00 0.00 H new ATOM 0 HG13 VAL A 18 21.879 -8.919 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 18 19.224 -7.988 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 18 19.990 -7.307 -0.219 1.00 0.00 H new ATOM 0 HG23 VAL A 18 19.550 -6.242 -1.575 1.00 0.00 H new ATOM 276 N GLU A 19 24.597 -5.834 -1.779 1.00 0.00 N ATOM 277 CA GLU A 19 25.828 -5.723 -2.553 1.00 0.00 C ATOM 278 C GLU A 19 26.960 -6.485 -1.872 1.00 0.00 C ATOM 279 O GLU A 19 27.861 -7.000 -2.534 1.00 0.00 O ATOM 280 CB GLU A 19 26.220 -4.252 -2.705 1.00 0.00 C ATOM 281 CG GLU A 19 26.284 -3.595 -1.323 1.00 0.00 C ATOM 282 CD GLU A 19 27.664 -2.988 -1.098 1.00 0.00 C ATOM 283 OE1 GLU A 19 27.874 -1.865 -1.526 1.00 0.00 O ATOM 284 OE2 GLU A 19 28.492 -3.657 -0.500 1.00 0.00 O ATOM 0 H GLU A 19 24.669 -5.505 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 19 25.655 -6.156 -3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.186 -4.172 -3.203 1.00 0.00 H new ATOM 0 HB3 GLU A 19 25.494 -3.734 -3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 19 25.520 -2.822 -1.243 1.00 0.00 H new ATOM 0 HG3 GLU A 19 26.072 -4.334 -0.550 1.00 0.00 H new ATOM 291 N ILE A 20 26.907 -6.554 -0.546 1.00 0.00 N ATOM 292 CA ILE A 20 27.934 -7.256 0.215 1.00 0.00 C ATOM 293 C ILE A 20 27.399 -7.671 1.582 1.00 0.00 C ATOM 294 O ILE A 20 26.831 -6.852 2.305 1.00 0.00 O ATOM 295 CB ILE A 20 29.158 -6.357 0.395 1.00 0.00 C ATOM 296 CG1 ILE A 20 30.353 -7.205 0.835 1.00 0.00 C ATOM 297 CG2 ILE A 20 28.863 -5.301 1.462 1.00 0.00 C ATOM 298 CD1 ILE A 20 31.532 -6.275 1.191 1.00 0.00 C ATOM 0 H ILE A 20 26.169 -6.136 0.021 1.00 0.00 H new ATOM 0 HA ILE A 20 28.220 -8.151 -0.337 1.00 0.00 H new ATOM 0 HB ILE A 20 29.389 -5.865 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 20 30.083 -7.816 1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 20 30.642 -7.889 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.735 -4.660 1.591 1.00 0.00 H new ATOM 0 HG22 ILE A 20 28.011 -4.697 1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.632 -5.793 2.407 1.00 0.00 H new ATOM 0 HD11 ILE A 20 32.386 -6.875 1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 20 31.806 -5.684 0.317 1.00 0.00 H new ATOM 0 HD13 ILE A 20 31.238 -5.609 2.002 1.00 0.00 H new HETATM 310 N NH2 A 21 27.548 -8.903 1.983 1.00 0.00 N TER 313 NH2 A 21