USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 hydrogens (3 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 15 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 16 ASN : amide:sc= -5.62! C(o=-5.6!,f=-11!) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.136 USER MOD Single : A 27 LYS NZ :NH3+ -147:sc= -0.648 (180deg=-2.26) USER MOD Single : A 28 SER OG : rot 84:sc= 0.222 USER MOD Single : A 33 HIS : no HD1:sc= -3.28 K(o=-3.3,f=-2!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 11.810 2.772 -5.135 1.00 0.00 C HETATM 2 O ACE A 12 11.099 3.602 -4.604 1.00 0.00 O HETATM 3 CH3 ACE A 12 13.259 3.091 -5.509 1.00 0.00 C HETATM 0 H1 ACE A 12 13.929 2.410 -4.984 1.00 0.00 H new HETATM 0 H2 ACE A 12 13.392 2.973 -6.585 1.00 0.00 H new HETATM 0 H3 ACE A 12 13.490 4.118 -5.225 1.00 0.00 H new ATOM 7 N GLU A 13 11.364 1.574 -5.406 1.00 0.00 N ATOM 8 CA GLU A 13 9.960 1.207 -5.066 1.00 0.00 C ATOM 9 C GLU A 13 9.930 -0.002 -4.124 1.00 0.00 C ATOM 10 O GLU A 13 9.165 -0.925 -4.326 1.00 0.00 O ATOM 11 CB GLU A 13 9.312 0.858 -6.405 1.00 0.00 C ATOM 12 CG GLU A 13 9.267 2.107 -7.287 1.00 0.00 C ATOM 13 CD GLU A 13 8.483 1.804 -8.565 1.00 0.00 C ATOM 14 OE1 GLU A 13 8.372 0.637 -8.905 1.00 0.00 O ATOM 15 OE2 GLU A 13 8.007 2.743 -9.181 1.00 0.00 O ATOM 0 H GLU A 13 11.911 0.835 -5.848 1.00 0.00 H new ATOM 0 HA GLU A 13 9.438 2.015 -4.553 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.878 0.069 -6.901 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.304 0.475 -6.245 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.798 2.929 -6.747 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.279 2.425 -7.536 1.00 0.00 H new ATOM 22 N PRO A 14 10.764 0.045 -3.120 1.00 0.00 N ATOM 23 CA PRO A 14 10.831 -1.061 -2.133 1.00 0.00 C ATOM 24 C PRO A 14 9.609 -1.024 -1.211 1.00 0.00 C ATOM 25 O PRO A 14 9.132 -2.041 -0.751 1.00 0.00 O ATOM 26 CB PRO A 14 12.106 -0.766 -1.349 1.00 0.00 C ATOM 27 CG PRO A 14 12.310 0.710 -1.486 1.00 0.00 C ATOM 28 CD PRO A 14 11.716 1.118 -2.810 1.00 0.00 C ATOM 0 HA PRO A 14 10.839 -2.048 -2.595 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.002 -1.055 -0.303 1.00 0.00 H new ATOM 0 HB3 PRO A 14 12.954 -1.321 -1.751 1.00 0.00 H new ATOM 0 HG2 PRO A 14 11.828 1.243 -0.667 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.371 0.958 -1.447 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.218 2.085 -2.743 1.00 0.00 H new ATOM 0 HD3 PRO A 14 12.482 1.206 -3.580 1.00 0.00 H new ATOM 36 N TYR A 15 9.100 0.148 -0.937 1.00 0.00 N ATOM 37 CA TYR A 15 7.911 0.257 -0.046 1.00 0.00 C ATOM 38 C TYR A 15 6.661 -0.269 -0.756 1.00 0.00 C ATOM 39 O TYR A 15 5.766 -0.811 -0.139 1.00 0.00 O ATOM 40 CB TYR A 15 7.771 1.751 0.241 1.00 0.00 C ATOM 41 CG TYR A 15 7.426 2.482 -1.035 1.00 0.00 C ATOM 42 CD1 TYR A 15 6.116 2.458 -1.529 1.00 0.00 C ATOM 43 CD2 TYR A 15 8.419 3.191 -1.723 1.00 0.00 C ATOM 44 CE1 TYR A 15 5.798 3.143 -2.708 1.00 0.00 C ATOM 45 CE2 TYR A 15 8.103 3.873 -2.903 1.00 0.00 C ATOM 46 CZ TYR A 15 6.793 3.851 -3.396 1.00 0.00 C ATOM 47 OH TYR A 15 6.482 4.526 -4.558 1.00 0.00 O ATOM 0 H TYR A 15 9.458 1.035 -1.293 1.00 0.00 H new ATOM 0 HA TYR A 15 8.026 -0.329 0.866 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.995 1.917 0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 15 8.701 2.141 0.655 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.350 1.910 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 15 9.429 3.211 -1.342 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.787 3.126 -3.087 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.870 4.417 -3.434 1.00 0.00 H new ATOM 0 HH TYR A 15 7.286 4.964 -4.907 1.00 0.00 H new ATOM 57 N ASN A 16 6.592 -0.111 -2.049 1.00 0.00 N ATOM 58 CA ASN A 16 5.397 -0.599 -2.794 1.00 0.00 C ATOM 59 C ASN A 16 5.053 -2.024 -2.354 1.00 0.00 C ATOM 60 O ASN A 16 3.936 -2.314 -1.972 1.00 0.00 O ATOM 61 CB ASN A 16 5.810 -0.570 -4.265 1.00 0.00 C ATOM 62 CG ASN A 16 5.870 0.881 -4.747 1.00 0.00 C ATOM 63 OD1 ASN A 16 6.938 1.430 -4.932 1.00 0.00 O ATOM 64 ND2 ASN A 16 4.757 1.529 -4.960 1.00 0.00 N ATOM 0 H ASN A 16 7.310 0.334 -2.621 1.00 0.00 H new ATOM 0 HA ASN A 16 4.513 0.011 -2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.782 -1.047 -4.391 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.097 -1.135 -4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.784 2.497 -5.282 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.861 1.068 -4.805 1.00 0.00 H new ATOM 71 N GLU A 17 6.005 -2.913 -2.397 1.00 0.00 N ATOM 72 CA GLU A 17 5.734 -4.315 -1.973 1.00 0.00 C ATOM 73 C GLU A 17 5.257 -4.338 -0.517 1.00 0.00 C ATOM 74 O GLU A 17 4.507 -5.204 -0.114 1.00 0.00 O ATOM 75 CB GLU A 17 7.075 -5.037 -2.110 1.00 0.00 C ATOM 76 CG GLU A 17 7.413 -5.204 -3.593 1.00 0.00 C ATOM 77 CD GLU A 17 8.763 -5.912 -3.730 1.00 0.00 C ATOM 78 OE1 GLU A 17 9.625 -5.667 -2.903 1.00 0.00 O ATOM 79 OE2 GLU A 17 8.911 -6.686 -4.661 1.00 0.00 O ATOM 0 H GLU A 17 6.959 -2.730 -2.707 1.00 0.00 H new ATOM 0 HA GLU A 17 4.956 -4.788 -2.572 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.859 -4.469 -1.609 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.027 -6.012 -1.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.635 -5.782 -4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.450 -4.230 -4.081 1.00 0.00 H new ATOM 86 N TRP A 18 5.688 -3.392 0.274 1.00 0.00 N ATOM 87 CA TRP A 18 5.258 -3.363 1.701 1.00 0.00 C ATOM 88 C TRP A 18 3.833 -2.817 1.816 1.00 0.00 C ATOM 89 O TRP A 18 3.049 -3.269 2.628 1.00 0.00 O ATOM 90 CB TRP A 18 6.245 -2.427 2.399 1.00 0.00 C ATOM 91 CG TRP A 18 5.871 -2.301 3.842 1.00 0.00 C ATOM 92 CD1 TRP A 18 6.540 -2.870 4.871 1.00 0.00 C ATOM 93 CD2 TRP A 18 4.754 -1.574 4.433 1.00 0.00 C ATOM 94 NE1 TRP A 18 5.908 -2.539 6.056 1.00 0.00 N ATOM 95 CE2 TRP A 18 4.800 -1.742 5.838 1.00 0.00 C ATOM 96 CE3 TRP A 18 3.716 -0.793 3.894 1.00 0.00 C ATOM 97 CZ2 TRP A 18 3.851 -1.156 6.676 1.00 0.00 C ATOM 98 CZ3 TRP A 18 2.759 -0.204 4.735 1.00 0.00 C ATOM 99 CH2 TRP A 18 2.827 -0.385 6.122 1.00 0.00 C ATOM 0 H TRP A 18 6.318 -2.640 -0.006 1.00 0.00 H new ATOM 0 HA TRP A 18 5.255 -4.358 2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.259 -2.815 2.307 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.234 -1.447 1.922 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.424 -3.483 4.782 1.00 0.00 H new ATOM 0 HE1 TRP A 18 6.221 -2.845 6.977 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.655 -0.645 2.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.908 -1.298 7.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 1.965 0.392 4.310 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.088 0.072 6.763 1.00 0.00 H new ATOM 110 N THR A 19 3.488 -1.845 1.016 1.00 0.00 N ATOM 111 CA THR A 19 2.114 -1.274 1.092 1.00 0.00 C ATOM 112 C THR A 19 1.183 -2.011 0.126 1.00 0.00 C ATOM 113 O THR A 19 0.079 -2.377 0.475 1.00 0.00 O ATOM 114 CB THR A 19 2.270 0.191 0.690 1.00 0.00 C ATOM 115 OG1 THR A 19 3.604 0.610 0.944 1.00 0.00 O ATOM 116 CG2 THR A 19 1.303 1.049 1.505 1.00 0.00 C ATOM 0 H THR A 19 4.097 -1.423 0.315 1.00 0.00 H new ATOM 0 HA THR A 19 1.677 -1.373 2.085 1.00 0.00 H new ATOM 0 HB THR A 19 2.048 0.303 -0.371 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.707 1.550 0.685 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.414 2.095 1.218 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.280 0.727 1.312 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.524 0.938 2.567 1.00 0.00 H new ATOM 124 N LEU A 20 1.614 -2.244 -1.084 1.00 0.00 N ATOM 125 CA LEU A 20 0.738 -2.970 -2.045 1.00 0.00 C ATOM 126 C LEU A 20 0.161 -4.210 -1.362 1.00 0.00 C ATOM 127 O LEU A 20 -1.033 -4.435 -1.364 1.00 0.00 O ATOM 128 CB LEU A 20 1.654 -3.362 -3.204 1.00 0.00 C ATOM 129 CG LEU A 20 2.097 -2.097 -3.942 1.00 0.00 C ATOM 130 CD1 LEU A 20 3.155 -2.462 -4.983 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.891 -1.464 -4.639 1.00 0.00 C ATOM 0 H LEU A 20 2.526 -1.966 -1.446 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.102 -2.368 -2.391 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.523 -3.903 -2.830 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.131 -4.032 -3.887 1.00 0.00 H new ATOM 0 HG LEU A 20 2.517 -1.387 -3.229 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.472 -1.562 -5.510 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.014 -2.913 -4.486 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.734 -3.171 -5.696 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.206 -0.563 -5.165 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.470 -2.172 -5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.136 -1.205 -3.897 1.00 0.00 H new ATOM 143 N GLU A 21 0.999 -5.004 -0.758 1.00 0.00 N ATOM 144 CA GLU A 21 0.498 -6.217 -0.053 1.00 0.00 C ATOM 145 C GLU A 21 -0.374 -5.786 1.126 1.00 0.00 C ATOM 146 O GLU A 21 -1.316 -6.458 1.495 1.00 0.00 O ATOM 147 CB GLU A 21 1.752 -6.942 0.437 1.00 0.00 C ATOM 148 CG GLU A 21 1.355 -8.258 1.109 1.00 0.00 C ATOM 149 CD GLU A 21 2.604 -9.114 1.321 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.676 -8.665 0.950 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.468 -10.205 1.849 1.00 0.00 O ATOM 0 H GLU A 21 2.009 -4.866 -0.722 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.107 -6.860 -0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.422 -7.137 -0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.297 -6.313 1.141 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.870 -8.060 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.634 -8.793 0.490 1.00 0.00 H new ATOM 158 N LEU A 22 -0.071 -4.658 1.714 1.00 0.00 N ATOM 159 CA LEU A 22 -0.886 -4.173 2.863 1.00 0.00 C ATOM 160 C LEU A 22 -2.356 -4.087 2.442 1.00 0.00 C ATOM 161 O LEU A 22 -3.245 -4.485 3.169 1.00 0.00 O ATOM 162 CB LEU A 22 -0.329 -2.786 3.188 1.00 0.00 C ATOM 163 CG LEU A 22 -0.892 -2.310 4.528 1.00 0.00 C ATOM 164 CD1 LEU A 22 -2.391 -2.043 4.380 1.00 0.00 C ATOM 165 CD2 LEU A 22 -0.665 -3.388 5.589 1.00 0.00 C ATOM 0 H LEU A 22 0.706 -4.053 1.447 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.836 -4.834 3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.760 -2.821 3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.595 -2.082 2.399 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.387 -1.393 4.832 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.796 -1.703 5.333 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.551 -1.275 3.624 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.896 -2.960 4.077 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.066 -3.049 6.544 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.170 -4.306 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.403 -3.578 5.691 1.00 0.00 H new ATOM 177 N LEU A 23 -2.617 -3.588 1.261 1.00 0.00 N ATOM 178 CA LEU A 23 -4.028 -3.496 0.788 1.00 0.00 C ATOM 179 C LEU A 23 -4.463 -4.838 0.208 1.00 0.00 C ATOM 180 O LEU A 23 -5.624 -5.189 0.237 1.00 0.00 O ATOM 181 CB LEU A 23 -4.037 -2.431 -0.301 1.00 0.00 C ATOM 182 CG LEU A 23 -3.832 -1.053 0.327 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.352 -0.857 0.649 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.286 0.029 -0.653 1.00 0.00 C ATOM 0 H LEU A 23 -1.915 -3.242 0.607 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.711 -3.243 1.599 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.249 -2.632 -1.027 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.983 -2.458 -0.842 1.00 0.00 H new ATOM 0 HG LEU A 23 -4.418 -0.981 1.243 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.204 0.126 1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.027 -1.627 1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.767 -0.929 -0.268 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.139 1.011 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.701 -0.042 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.342 -0.110 -0.885 1.00 0.00 H new ATOM 196 N GLU A 24 -3.541 -5.600 -0.312 1.00 0.00 N ATOM 197 CA GLU A 24 -3.922 -6.921 -0.873 1.00 0.00 C ATOM 198 C GLU A 24 -4.777 -7.651 0.161 1.00 0.00 C ATOM 199 O GLU A 24 -5.585 -8.499 -0.162 1.00 0.00 O ATOM 200 CB GLU A 24 -2.601 -7.654 -1.117 1.00 0.00 C ATOM 201 CG GLU A 24 -1.946 -7.109 -2.391 1.00 0.00 C ATOM 202 CD GLU A 24 -2.718 -7.605 -3.615 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.440 -8.579 -3.479 1.00 0.00 O ATOM 204 OE2 GLU A 24 -2.574 -7.004 -4.666 1.00 0.00 O ATOM 0 H GLU A 24 -2.550 -5.366 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.499 -6.852 -1.795 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.934 -7.519 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.779 -8.725 -1.216 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.937 -6.019 -2.370 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.907 -7.435 -2.446 1.00 0.00 H new ATOM 211 N GLU A 25 -4.616 -7.296 1.409 1.00 0.00 N ATOM 212 CA GLU A 25 -5.425 -7.931 2.483 1.00 0.00 C ATOM 213 C GLU A 25 -6.778 -7.228 2.568 1.00 0.00 C ATOM 214 O GLU A 25 -7.766 -7.803 2.980 1.00 0.00 O ATOM 215 CB GLU A 25 -4.623 -7.717 3.766 1.00 0.00 C ATOM 216 CG GLU A 25 -3.211 -8.276 3.582 1.00 0.00 C ATOM 217 CD GLU A 25 -2.372 -7.966 4.823 1.00 0.00 C ATOM 218 OE1 GLU A 25 -2.898 -7.340 5.729 1.00 0.00 O ATOM 219 OE2 GLU A 25 -1.217 -8.359 4.847 1.00 0.00 O ATOM 0 H GLU A 25 -3.954 -6.589 1.729 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.613 -8.990 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -4.577 -6.655 4.006 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -5.116 -8.212 4.603 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.253 -9.353 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.747 -7.838 2.698 1.00 0.00 H new ATOM 226 N LEU A 26 -6.831 -5.988 2.156 1.00 0.00 N ATOM 227 CA LEU A 26 -8.119 -5.246 2.184 1.00 0.00 C ATOM 228 C LEU A 26 -8.964 -5.688 0.991 1.00 0.00 C ATOM 229 O LEU A 26 -10.165 -5.840 1.085 1.00 0.00 O ATOM 230 CB LEU A 26 -7.730 -3.773 2.057 1.00 0.00 C ATOM 231 CG LEU A 26 -7.113 -3.289 3.371 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.580 -1.867 3.188 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.176 -3.295 4.472 1.00 0.00 C ATOM 0 H LEU A 26 -6.034 -5.459 1.801 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.700 -5.425 3.088 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -7.020 -3.643 1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.608 -3.174 1.814 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.296 -3.953 3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.140 -1.520 4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.821 -1.861 2.406 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.399 -1.205 2.905 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.734 -2.950 5.407 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.994 -2.632 4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.558 -4.307 4.603 1.00 0.00 H new ATOM 245 N LYS A 27 -8.330 -5.913 -0.129 1.00 0.00 N ATOM 246 CA LYS A 27 -9.080 -6.369 -1.333 1.00 0.00 C ATOM 247 C LYS A 27 -9.801 -7.672 -1.009 1.00 0.00 C ATOM 248 O LYS A 27 -10.960 -7.853 -1.327 1.00 0.00 O ATOM 249 CB LYS A 27 -8.010 -6.614 -2.392 1.00 0.00 C ATOM 250 CG LYS A 27 -8.674 -6.965 -3.726 1.00 0.00 C ATOM 251 CD LYS A 27 -7.754 -7.898 -4.518 1.00 0.00 C ATOM 252 CE LYS A 27 -8.345 -9.311 -4.535 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.305 -9.762 -3.114 1.00 0.00 N ATOM 0 H LYS A 27 -7.325 -5.800 -0.261 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.825 -5.646 -1.665 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.388 -5.726 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.353 -7.425 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.636 -7.446 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.871 -6.058 -4.297 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.637 -7.530 -5.537 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.761 -7.914 -4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.365 -9.308 -4.920 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.764 -9.974 -5.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.142 -10.789 -3.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.534 -9.273 -2.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.211 -9.540 -2.654 1.00 0.00 H new ATOM 267 N SER A 28 -9.120 -8.581 -0.364 1.00 0.00 N ATOM 268 CA SER A 28 -9.764 -9.872 -0.005 1.00 0.00 C ATOM 269 C SER A 28 -10.990 -9.585 0.852 1.00 0.00 C ATOM 270 O SER A 28 -12.044 -10.156 0.660 1.00 0.00 O ATOM 271 CB SER A 28 -8.710 -10.644 0.788 1.00 0.00 C ATOM 272 OG SER A 28 -7.584 -10.896 -0.040 1.00 0.00 O ATOM 0 H SER A 28 -8.148 -8.483 -0.072 1.00 0.00 H new ATOM 0 HA SER A 28 -10.093 -10.442 -0.874 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.409 -10.072 1.665 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.127 -11.584 1.148 1.00 0.00 H new ATOM 0 HG SER A 28 -6.988 -10.118 -0.028 1.00 0.00 H new ATOM 278 N GLU A 29 -10.868 -8.678 1.782 1.00 0.00 N ATOM 279 CA GLU A 29 -12.039 -8.331 2.627 1.00 0.00 C ATOM 280 C GLU A 29 -13.123 -7.768 1.715 1.00 0.00 C ATOM 281 O GLU A 29 -14.250 -8.224 1.710 1.00 0.00 O ATOM 282 CB GLU A 29 -11.530 -7.268 3.602 1.00 0.00 C ATOM 283 CG GLU A 29 -12.597 -6.994 4.662 1.00 0.00 C ATOM 284 CD GLU A 29 -12.025 -6.056 5.727 1.00 0.00 C ATOM 285 OE1 GLU A 29 -10.819 -6.063 5.908 1.00 0.00 O ATOM 286 OE2 GLU A 29 -12.803 -5.347 6.342 1.00 0.00 O ATOM 0 H GLU A 29 -10.011 -8.166 1.991 1.00 0.00 H new ATOM 0 HA GLU A 29 -12.458 -9.179 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.609 -7.606 4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.293 -6.350 3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.477 -6.545 4.201 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.919 -7.929 5.120 1.00 0.00 H new ATOM 293 N ALA A 30 -12.780 -6.801 0.908 1.00 0.00 N ATOM 294 CA ALA A 30 -13.787 -6.246 -0.031 1.00 0.00 C ATOM 295 C ALA A 30 -14.314 -7.391 -0.888 1.00 0.00 C ATOM 296 O ALA A 30 -15.504 -7.555 -1.062 1.00 0.00 O ATOM 297 CB ALA A 30 -13.033 -5.227 -0.883 1.00 0.00 C ATOM 0 H ALA A 30 -11.854 -6.377 0.860 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.634 -5.776 0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.717 -4.776 -1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.618 -4.451 -0.240 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -12.224 -5.726 -1.417 1.00 0.00 H new ATOM 303 N VAL A 31 -13.431 -8.209 -1.397 1.00 0.00 N ATOM 304 CA VAL A 31 -13.892 -9.369 -2.205 1.00 0.00 C ATOM 305 C VAL A 31 -14.692 -10.300 -1.295 1.00 0.00 C ATOM 306 O VAL A 31 -15.599 -10.988 -1.721 1.00 0.00 O ATOM 307 CB VAL A 31 -12.616 -10.053 -2.696 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.968 -11.412 -3.303 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.949 -9.177 -3.757 1.00 0.00 C ATOM 0 H VAL A 31 -12.420 -8.123 -1.288 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.529 -9.086 -3.043 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.932 -10.196 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.059 -11.900 -3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.447 -12.035 -2.547 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.650 -11.270 -4.141 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.039 -9.662 -4.109 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.632 -9.036 -4.594 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.700 -8.208 -3.325 1.00 0.00 H new ATOM 319 N ARG A 32 -14.365 -10.299 -0.030 1.00 0.00 N ATOM 320 CA ARG A 32 -15.099 -11.154 0.945 1.00 0.00 C ATOM 321 C ARG A 32 -16.450 -10.513 1.263 1.00 0.00 C ATOM 322 O ARG A 32 -17.429 -11.186 1.523 1.00 0.00 O ATOM 323 CB ARG A 32 -14.220 -11.161 2.199 1.00 0.00 C ATOM 324 CG ARG A 32 -13.174 -12.271 2.099 1.00 0.00 C ATOM 325 CD ARG A 32 -11.969 -11.906 2.969 1.00 0.00 C ATOM 326 NE ARG A 32 -11.021 -13.045 2.815 1.00 0.00 N ATOM 327 CZ ARG A 32 -9.929 -13.086 3.533 1.00 0.00 C ATOM 328 NH1 ARG A 32 -9.962 -12.737 4.789 1.00 0.00 N ATOM 329 NH2 ARG A 32 -8.806 -13.472 2.992 1.00 0.00 N ATOM 0 H ARG A 32 -13.614 -9.737 0.372 1.00 0.00 H new ATOM 0 HA ARG A 32 -15.285 -12.159 0.566 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -13.727 -10.195 2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -14.837 -11.311 3.085 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -13.600 -13.219 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.863 -12.402 1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.517 -10.969 2.643 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -12.260 -11.774 4.011 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.224 -13.792 2.150 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.839 -12.432 5.211 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.111 -12.769 5.350 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.780 -13.742 2.009 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.954 -13.504 3.552 1.00 0.00 H new ATOM 343 N HIS A 33 -16.500 -9.210 1.253 1.00 0.00 N ATOM 344 CA HIS A 33 -17.774 -8.504 1.568 1.00 0.00 C ATOM 345 C HIS A 33 -18.079 -7.460 0.490 1.00 0.00 C ATOM 346 O HIS A 33 -17.542 -6.369 0.581 1.00 0.00 O ATOM 347 CB HIS A 33 -17.519 -7.826 2.917 1.00 0.00 C ATOM 348 CG HIS A 33 -16.804 -8.783 3.833 1.00 0.00 C ATOM 349 ND1 HIS A 33 -17.477 -9.745 4.569 1.00 0.00 N ATOM 350 CD2 HIS A 33 -15.472 -8.950 4.130 1.00 0.00 C ATOM 351 CE1 HIS A 33 -16.560 -10.441 5.264 1.00 0.00 C ATOM 352 NE2 HIS A 33 -15.322 -9.998 5.033 1.00 0.00 N ATOM 353 OXT HIS A 33 -18.844 -7.772 -0.409 1.00 0.00 O ATOM 0 H HIS A 33 -15.710 -8.601 1.039 1.00 0.00 H new ATOM 0 HA HIS A 33 -18.628 -9.180 1.604 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -16.921 -6.926 2.776 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -18.463 -7.515 3.364 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -14.665 -8.358 3.724 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -16.796 -11.259 5.928 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -14.453 -10.352 5.433 1.00 0.00 H new TER 361 HIS A 33