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 Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -4.88! C(o=-4.9!,f=-4.1!) USER MOD Single : A 19 THR OG1 : rot 135:sc= -1.16! USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= -0.329 (180deg=-1.79) USER MOD Single : A 28 SER OG : rot 150:sc= -2.54! USER MOD Single : A 33 HIS : no HD1:sc= -4.52 K(o=-4.5,f=-3.4!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 9.965 5.357 -3.677 1.00 0.00 C HETATM 2 O ACE A 12 8.837 5.395 -3.230 1.00 0.00 O HETATM 3 CH3 ACE A 12 10.906 6.557 -3.563 1.00 0.00 C HETATM 0 H1 ACE A 12 11.795 6.270 -3.001 1.00 0.00 H new HETATM 0 H2 ACE A 12 11.198 6.887 -4.560 1.00 0.00 H new HETATM 0 H3 ACE A 12 10.397 7.371 -3.046 1.00 0.00 H new ATOM 7 N GLU A 13 10.423 4.288 -4.269 1.00 0.00 N ATOM 8 CA GLU A 13 9.555 3.085 -4.407 1.00 0.00 C ATOM 9 C GLU A 13 10.258 1.862 -3.814 1.00 0.00 C ATOM 10 O GLU A 13 10.342 0.828 -4.445 1.00 0.00 O ATOM 11 CB GLU A 13 9.349 2.913 -5.912 1.00 0.00 C ATOM 12 CG GLU A 13 8.570 4.114 -6.458 1.00 0.00 C ATOM 13 CD GLU A 13 8.483 4.017 -7.981 1.00 0.00 C ATOM 14 OE1 GLU A 13 9.107 3.127 -8.536 1.00 0.00 O ATOM 15 OE2 GLU A 13 7.794 4.836 -8.568 1.00 0.00 O ATOM 0 H GLU A 13 11.360 4.196 -4.663 1.00 0.00 H new ATOM 0 HA GLU A 13 8.607 3.194 -3.880 1.00 0.00 H new ATOM 0 HB2 GLU A 13 10.312 2.831 -6.415 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.805 1.990 -6.113 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.569 4.138 -6.027 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.063 5.042 -6.170 1.00 0.00 H new ATOM 22 N PRO A 14 10.740 2.027 -2.613 1.00 0.00 N ATOM 23 CA PRO A 14 11.445 0.924 -1.919 1.00 0.00 C ATOM 24 C PRO A 14 10.443 -0.145 -1.480 1.00 0.00 C ATOM 25 O PRO A 14 10.758 -1.317 -1.414 1.00 0.00 O ATOM 26 CB PRO A 14 12.083 1.606 -0.712 1.00 0.00 C ATOM 27 CG PRO A 14 11.242 2.819 -0.464 1.00 0.00 C ATOM 28 CD PRO A 14 10.676 3.244 -1.795 1.00 0.00 C ATOM 0 HA PRO A 14 12.179 0.417 -2.546 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.090 0.947 0.156 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.119 1.878 -0.914 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.442 2.595 0.241 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.839 3.619 -0.026 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.652 3.605 -1.696 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.258 4.053 -2.236 1.00 0.00 H new ATOM 36 N TYR A 15 9.236 0.249 -1.183 1.00 0.00 N ATOM 37 CA TYR A 15 8.213 -0.746 -0.753 1.00 0.00 C ATOM 38 C TYR A 15 7.870 -1.682 -1.913 1.00 0.00 C ATOM 39 O TYR A 15 7.776 -2.879 -1.743 1.00 0.00 O ATOM 40 CB TYR A 15 6.991 0.084 -0.354 1.00 0.00 C ATOM 41 CG TYR A 15 6.460 0.817 -1.565 1.00 0.00 C ATOM 42 CD1 TYR A 15 5.502 0.211 -2.387 1.00 0.00 C ATOM 43 CD2 TYR A 15 6.926 2.103 -1.863 1.00 0.00 C ATOM 44 CE1 TYR A 15 5.012 0.890 -3.509 1.00 0.00 C ATOM 45 CE2 TYR A 15 6.436 2.782 -2.986 1.00 0.00 C ATOM 46 CZ TYR A 15 5.479 2.176 -3.808 1.00 0.00 C ATOM 47 OH TYR A 15 4.996 2.846 -4.913 1.00 0.00 O ATOM 0 H TYR A 15 8.913 1.216 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 15 8.564 -1.371 0.068 1.00 0.00 H new ATOM 0 HB2 TYR A 15 6.218 -0.564 0.060 1.00 0.00 H new ATOM 0 HB3 TYR A 15 7.261 0.796 0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.141 -0.780 -2.155 1.00 0.00 H new ATOM 0 HD2 TYR A 15 7.663 2.571 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 15 4.274 0.422 -4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.797 3.773 -3.218 1.00 0.00 H new ATOM 0 HH TYR A 15 5.423 3.726 -4.975 1.00 0.00 H new ATOM 57 N ASN A 16 7.686 -1.140 -3.089 1.00 0.00 N ATOM 58 CA ASN A 16 7.350 -1.979 -4.276 1.00 0.00 C ATOM 59 C ASN A 16 6.326 -3.060 -3.915 1.00 0.00 C ATOM 60 O ASN A 16 5.135 -2.877 -4.070 1.00 0.00 O ATOM 61 CB ASN A 16 8.673 -2.612 -4.701 1.00 0.00 C ATOM 62 CG ASN A 16 9.609 -1.523 -5.231 1.00 0.00 C ATOM 63 OD1 ASN A 16 10.787 -1.520 -4.935 1.00 0.00 O ATOM 64 ND2 ASN A 16 9.129 -0.588 -6.007 1.00 0.00 N ATOM 0 H ASN A 16 7.755 -0.140 -3.279 1.00 0.00 H new ATOM 0 HA ASN A 16 6.901 -1.388 -5.074 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.133 -3.123 -3.855 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.499 -3.364 -5.471 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.743 0.144 -6.364 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.140 -0.590 -6.256 1.00 0.00 H new ATOM 71 N GLU A 17 6.782 -4.189 -3.450 1.00 0.00 N ATOM 72 CA GLU A 17 5.839 -5.290 -3.095 1.00 0.00 C ATOM 73 C GLU A 17 5.383 -5.182 -1.635 1.00 0.00 C ATOM 74 O GLU A 17 4.467 -5.863 -1.217 1.00 0.00 O ATOM 75 CB GLU A 17 6.641 -6.571 -3.309 1.00 0.00 C ATOM 76 CG GLU A 17 7.844 -6.583 -2.363 1.00 0.00 C ATOM 77 CD GLU A 17 9.120 -6.300 -3.156 1.00 0.00 C ATOM 78 OE1 GLU A 17 9.186 -6.712 -4.302 1.00 0.00 O ATOM 79 OE2 GLU A 17 10.011 -5.674 -2.604 1.00 0.00 O ATOM 0 H GLU A 17 7.769 -4.399 -3.300 1.00 0.00 H new ATOM 0 HA GLU A 17 4.933 -5.257 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.012 -7.442 -3.125 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.978 -6.633 -4.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.714 -5.833 -1.583 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.919 -7.550 -1.866 1.00 0.00 H new ATOM 86 N TRP A 18 6.007 -4.345 -0.849 1.00 0.00 N ATOM 87 CA TRP A 18 5.586 -4.227 0.579 1.00 0.00 C ATOM 88 C TRP A 18 4.143 -3.719 0.668 1.00 0.00 C ATOM 89 O TRP A 18 3.306 -4.315 1.318 1.00 0.00 O ATOM 90 CB TRP A 18 6.548 -3.224 1.216 1.00 0.00 C ATOM 91 CG TRP A 18 6.061 -2.887 2.589 1.00 0.00 C ATOM 92 CD1 TRP A 18 6.459 -3.498 3.728 1.00 0.00 C ATOM 93 CD2 TRP A 18 5.086 -1.880 2.986 1.00 0.00 C ATOM 94 NE1 TRP A 18 5.792 -2.928 4.798 1.00 0.00 N ATOM 95 CE2 TRP A 18 4.934 -1.926 4.390 1.00 0.00 C ATOM 96 CE3 TRP A 18 4.329 -0.940 2.268 1.00 0.00 C ATOM 97 CZ2 TRP A 18 4.059 -1.069 5.059 1.00 0.00 C ATOM 98 CZ3 TRP A 18 3.448 -0.077 2.935 1.00 0.00 C ATOM 99 CH2 TRP A 18 3.311 -0.141 4.328 1.00 0.00 C ATOM 0 H TRP A 18 6.782 -3.744 -1.129 1.00 0.00 H new ATOM 0 HA TRP A 18 5.618 -5.190 1.089 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.552 -3.645 1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.610 -2.322 0.607 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.180 -4.300 3.792 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.919 -3.213 5.769 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.426 -0.881 1.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.960 -1.122 6.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.871 0.642 2.372 1.00 0.00 H new ATOM 0 HH2 TRP A 18 2.629 0.525 4.836 1.00 0.00 H new ATOM 110 N THR A 19 3.841 -2.626 0.022 1.00 0.00 N ATOM 111 CA THR A 19 2.449 -2.092 0.078 1.00 0.00 C ATOM 112 C THR A 19 1.475 -3.117 -0.508 1.00 0.00 C ATOM 113 O THR A 19 0.395 -3.327 0.007 1.00 0.00 O ATOM 114 CB THR A 19 2.463 -0.821 -0.774 1.00 0.00 C ATOM 115 OG1 THR A 19 3.700 -0.146 -0.600 1.00 0.00 O ATOM 116 CG2 THR A 19 1.316 0.092 -0.344 1.00 0.00 C ATOM 0 H THR A 19 4.495 -2.081 -0.540 1.00 0.00 H new ATOM 0 HA THR A 19 2.129 -1.886 1.100 1.00 0.00 H new ATOM 0 HB THR A 19 2.341 -1.086 -1.824 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.044 0.136 -1.473 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.325 0.998 -0.950 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.367 -0.427 -0.481 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.436 0.357 0.706 1.00 0.00 H new ATOM 124 N LEU A 20 1.847 -3.759 -1.579 1.00 0.00 N ATOM 125 CA LEU A 20 0.937 -4.770 -2.185 1.00 0.00 C ATOM 126 C LEU A 20 0.413 -5.709 -1.098 1.00 0.00 C ATOM 127 O LEU A 20 -0.703 -6.183 -1.159 1.00 0.00 O ATOM 128 CB LEU A 20 1.800 -5.533 -3.190 1.00 0.00 C ATOM 129 CG LEU A 20 2.170 -4.605 -4.349 1.00 0.00 C ATOM 130 CD1 LEU A 20 2.880 -5.408 -5.441 1.00 0.00 C ATOM 131 CD2 LEU A 20 0.900 -3.975 -4.925 1.00 0.00 C ATOM 0 H LEU A 20 2.737 -3.629 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 20 0.069 -4.317 -2.665 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.702 -5.903 -2.704 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.260 -6.403 -3.564 1.00 0.00 H new ATOM 0 HG LEU A 20 2.833 -3.820 -3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.143 -4.746 -6.266 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.786 -5.856 -5.032 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.218 -6.194 -5.803 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.164 -3.314 -5.751 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.236 -4.760 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.394 -3.401 -4.148 1.00 0.00 H new ATOM 143 N GLU A 21 1.209 -5.974 -0.098 1.00 0.00 N ATOM 144 CA GLU A 21 0.754 -6.875 0.998 1.00 0.00 C ATOM 145 C GLU A 21 -0.223 -6.128 1.909 1.00 0.00 C ATOM 146 O GLU A 21 -1.071 -6.718 2.544 1.00 0.00 O ATOM 147 CB GLU A 21 2.024 -7.254 1.760 1.00 0.00 C ATOM 148 CG GLU A 21 1.664 -8.179 2.926 1.00 0.00 C ATOM 149 CD GLU A 21 2.940 -8.581 3.670 1.00 0.00 C ATOM 150 OE1 GLU A 21 3.991 -8.065 3.326 1.00 0.00 O ATOM 151 OE2 GLU A 21 2.844 -9.398 4.571 1.00 0.00 O ATOM 0 H GLU A 21 2.154 -5.606 0.007 1.00 0.00 H new ATOM 0 HA GLU A 21 0.234 -7.757 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 21 2.727 -7.751 1.092 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.518 -6.357 2.133 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.977 -7.675 3.606 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.151 -9.067 2.555 1.00 0.00 H new ATOM 158 N LEU A 22 -0.114 -4.829 1.970 1.00 0.00 N ATOM 159 CA LEU A 22 -1.044 -4.044 2.831 1.00 0.00 C ATOM 160 C LEU A 22 -2.459 -4.145 2.269 1.00 0.00 C ATOM 161 O LEU A 22 -3.417 -4.306 2.998 1.00 0.00 O ATOM 162 CB LEU A 22 -0.530 -2.602 2.762 1.00 0.00 C ATOM 163 CG LEU A 22 0.651 -2.412 3.727 1.00 0.00 C ATOM 164 CD1 LEU A 22 0.118 -2.052 5.112 1.00 0.00 C ATOM 165 CD2 LEU A 22 1.479 -3.699 3.817 1.00 0.00 C ATOM 0 H LEU A 22 0.578 -4.278 1.462 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.077 -4.405 3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.218 -2.368 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.332 -1.910 3.017 1.00 0.00 H new ATOM 0 HG LEU A 22 1.288 -1.610 3.354 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.953 -1.916 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.456 -1.127 5.052 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.524 -2.855 5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.312 -3.549 4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.850 -4.511 4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.865 -3.953 2.830 1.00 0.00 H new ATOM 177 N LEU A 23 -2.597 -4.067 0.975 1.00 0.00 N ATOM 178 CA LEU A 23 -3.950 -4.175 0.374 1.00 0.00 C ATOM 179 C LEU A 23 -4.470 -5.601 0.544 1.00 0.00 C ATOM 180 O LEU A 23 -5.661 -5.839 0.535 1.00 0.00 O ATOM 181 CB LEU A 23 -3.773 -3.839 -1.103 1.00 0.00 C ATOM 182 CG LEU A 23 -3.311 -2.386 -1.244 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.917 -2.116 -2.697 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.451 -1.445 -0.843 1.00 0.00 C ATOM 0 H LEU A 23 -1.833 -3.934 0.312 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.668 -3.505 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.042 -4.510 -1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.712 -3.986 -1.636 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.452 -2.214 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.588 -1.082 -2.799 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.106 -2.785 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.776 -2.289 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.122 -0.411 -0.944 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.310 -1.617 -1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.734 -1.637 0.192 1.00 0.00 H new ATOM 196 N GLU A 24 -3.592 -6.553 0.717 1.00 0.00 N ATOM 197 CA GLU A 24 -4.065 -7.950 0.910 1.00 0.00 C ATOM 198 C GLU A 24 -5.131 -7.951 1.997 1.00 0.00 C ATOM 199 O GLU A 24 -6.054 -8.741 1.985 1.00 0.00 O ATOM 200 CB GLU A 24 -2.836 -8.745 1.351 1.00 0.00 C ATOM 201 CG GLU A 24 -1.808 -8.765 0.219 1.00 0.00 C ATOM 202 CD GLU A 24 -2.359 -9.579 -0.953 1.00 0.00 C ATOM 203 OE1 GLU A 24 -3.423 -10.154 -0.801 1.00 0.00 O ATOM 204 OE2 GLU A 24 -1.705 -9.614 -1.983 1.00 0.00 O ATOM 0 H GLU A 24 -2.580 -6.424 0.733 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.500 -8.382 0.009 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -2.401 -8.296 2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.123 -9.763 1.614 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.586 -7.748 -0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.872 -9.200 0.570 1.00 0.00 H new ATOM 211 N GLU A 25 -5.020 -7.044 2.932 1.00 0.00 N ATOM 212 CA GLU A 25 -6.038 -6.963 4.011 1.00 0.00 C ATOM 213 C GLU A 25 -7.278 -6.259 3.463 1.00 0.00 C ATOM 214 O GLU A 25 -8.380 -6.447 3.939 1.00 0.00 O ATOM 215 CB GLU A 25 -5.387 -6.133 5.119 1.00 0.00 C ATOM 216 CG GLU A 25 -4.083 -6.801 5.556 1.00 0.00 C ATOM 217 CD GLU A 25 -4.400 -8.106 6.290 1.00 0.00 C ATOM 218 OE1 GLU A 25 -4.562 -9.115 5.622 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.472 -8.077 7.508 1.00 0.00 O ATOM 0 H GLU A 25 -4.268 -6.358 2.992 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.346 -7.940 4.383 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.189 -5.122 4.762 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.065 -6.044 5.968 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.456 -7.003 4.687 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -3.520 -6.132 6.207 1.00 0.00 H new ATOM 226 N LEU A 26 -7.099 -5.459 2.445 1.00 0.00 N ATOM 227 CA LEU A 26 -8.256 -4.748 1.838 1.00 0.00 C ATOM 228 C LEU A 26 -8.896 -5.642 0.774 1.00 0.00 C ATOM 229 O LEU A 26 -10.077 -5.557 0.503 1.00 0.00 O ATOM 230 CB LEU A 26 -7.657 -3.495 1.203 1.00 0.00 C ATOM 231 CG LEU A 26 -7.376 -2.459 2.292 1.00 0.00 C ATOM 232 CD1 LEU A 26 -6.535 -1.321 1.712 1.00 0.00 C ATOM 233 CD2 LEU A 26 -8.700 -1.898 2.816 1.00 0.00 C ATOM 0 H LEU A 26 -6.197 -5.269 2.008 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.031 -4.499 2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.736 -3.745 0.677 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -8.345 -3.084 0.464 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.832 -2.932 3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.336 -0.583 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.591 -1.719 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.078 -0.848 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.500 -1.159 3.592 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.245 -1.426 1.998 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.299 -2.708 3.231 1.00 0.00 H new ATOM 245 N LYS A 27 -8.120 -6.509 0.180 1.00 0.00 N ATOM 246 CA LYS A 27 -8.674 -7.425 -0.856 1.00 0.00 C ATOM 247 C LYS A 27 -9.707 -8.348 -0.216 1.00 0.00 C ATOM 248 O LYS A 27 -10.803 -8.514 -0.713 1.00 0.00 O ATOM 249 CB LYS A 27 -7.478 -8.235 -1.351 1.00 0.00 C ATOM 250 CG LYS A 27 -7.884 -9.060 -2.574 1.00 0.00 C ATOM 251 CD LYS A 27 -7.082 -10.364 -2.598 1.00 0.00 C ATOM 252 CE LYS A 27 -8.003 -11.537 -2.250 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.304 -11.377 -0.797 1.00 0.00 N ATOM 0 H LYS A 27 -7.124 -6.622 0.369 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.166 -6.890 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.656 -7.567 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.119 -8.893 -0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.952 -9.278 -2.541 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.702 -8.492 -3.486 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.641 -10.514 -3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.259 -10.310 -1.885 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.915 -11.513 -2.847 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.517 -12.492 -2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.382 -12.314 -0.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.539 -10.841 -0.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.202 -10.864 -0.683 1.00 0.00 H new ATOM 267 N SER A 28 -9.367 -8.946 0.895 1.00 0.00 N ATOM 268 CA SER A 28 -10.334 -9.851 1.573 1.00 0.00 C ATOM 269 C SER A 28 -11.623 -9.082 1.844 1.00 0.00 C ATOM 270 O SER A 28 -12.712 -9.601 1.702 1.00 0.00 O ATOM 271 CB SER A 28 -9.658 -10.258 2.881 1.00 0.00 C ATOM 272 OG SER A 28 -10.437 -11.254 3.528 1.00 0.00 O ATOM 0 H SER A 28 -8.464 -8.846 1.359 1.00 0.00 H new ATOM 0 HA SER A 28 -10.590 -10.726 0.975 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.656 -10.638 2.682 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.547 -9.390 3.530 1.00 0.00 H new ATOM 0 HG SER A 28 -9.850 -11.841 4.050 1.00 0.00 H new ATOM 278 N GLU A 29 -11.505 -7.834 2.208 1.00 0.00 N ATOM 279 CA GLU A 29 -12.724 -7.022 2.457 1.00 0.00 C ATOM 280 C GLU A 29 -13.481 -6.891 1.142 1.00 0.00 C ATOM 281 O GLU A 29 -14.632 -7.259 1.030 1.00 0.00 O ATOM 282 CB GLU A 29 -12.216 -5.659 2.928 1.00 0.00 C ATOM 283 CG GLU A 29 -11.676 -5.777 4.356 1.00 0.00 C ATOM 284 CD GLU A 29 -12.831 -6.064 5.318 1.00 0.00 C ATOM 285 OE1 GLU A 29 -13.964 -5.802 4.950 1.00 0.00 O ATOM 286 OE2 GLU A 29 -12.561 -6.541 6.409 1.00 0.00 O ATOM 0 H GLU A 29 -10.620 -7.345 2.343 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.394 -7.462 3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.432 -5.301 2.260 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -13.023 -4.927 2.893 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -10.936 -6.576 4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -11.171 -4.854 4.642 1.00 0.00 H new ATOM 293 N ALA A 30 -12.828 -6.398 0.128 1.00 0.00 N ATOM 294 CA ALA A 30 -13.503 -6.278 -1.187 1.00 0.00 C ATOM 295 C ALA A 30 -14.004 -7.658 -1.594 1.00 0.00 C ATOM 296 O ALA A 30 -15.128 -7.822 -2.026 1.00 0.00 O ATOM 297 CB ALA A 30 -12.426 -5.779 -2.146 1.00 0.00 C ATOM 0 H ALA A 30 -11.861 -6.075 0.155 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.357 -5.601 -1.178 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.851 -5.665 -3.143 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.049 -4.817 -1.800 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.608 -6.498 -2.180 1.00 0.00 H new ATOM 303 N VAL A 31 -13.186 -8.665 -1.422 1.00 0.00 N ATOM 304 CA VAL A 31 -13.634 -10.041 -1.763 1.00 0.00 C ATOM 305 C VAL A 31 -14.747 -10.439 -0.794 1.00 0.00 C ATOM 306 O VAL A 31 -15.593 -11.257 -1.095 1.00 0.00 O ATOM 307 CB VAL A 31 -12.404 -10.925 -1.570 1.00 0.00 C ATOM 308 CG1 VAL A 31 -12.806 -12.394 -1.722 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.355 -10.569 -2.624 1.00 0.00 C ATOM 0 H VAL A 31 -12.234 -8.591 -1.062 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.022 -10.129 -2.778 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.989 -10.764 -0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.929 -13.027 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.556 -12.645 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.219 -12.557 -2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.475 -11.198 -2.489 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.769 -10.732 -3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.072 -9.522 -2.516 1.00 0.00 H new ATOM 319 N ARG A 32 -14.749 -9.843 0.367 1.00 0.00 N ATOM 320 CA ARG A 32 -15.801 -10.149 1.373 1.00 0.00 C ATOM 321 C ARG A 32 -17.069 -9.361 1.040 1.00 0.00 C ATOM 322 O ARG A 32 -18.159 -9.712 1.445 1.00 0.00 O ATOM 323 CB ARG A 32 -15.223 -9.664 2.703 1.00 0.00 C ATOM 324 CG ARG A 32 -14.404 -10.780 3.349 1.00 0.00 C ATOM 325 CD ARG A 32 -13.425 -10.172 4.356 1.00 0.00 C ATOM 326 NE ARG A 32 -12.726 -11.336 4.966 1.00 0.00 N ATOM 327 CZ ARG A 32 -11.755 -11.144 5.819 1.00 0.00 C ATOM 328 NH1 ARG A 32 -11.385 -9.930 6.131 1.00 0.00 N ATOM 329 NH2 ARG A 32 -11.154 -12.167 6.363 1.00 0.00 N ATOM 0 H ARG A 32 -14.060 -9.151 0.663 1.00 0.00 H new ATOM 0 HA ARG A 32 -16.062 -11.207 1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.595 -8.788 2.539 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -16.029 -9.359 3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.064 -11.488 3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -13.860 -11.336 2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.720 -9.501 3.865 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.949 -9.586 5.111 1.00 0.00 H new ATOM 0 HE ARG A 32 -13.005 -12.285 4.718 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.855 -9.129 5.708 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.627 -9.783 6.797 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.442 -13.115 6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.396 -12.018 7.029 1.00 0.00 H new ATOM 343 N HIS A 33 -16.924 -8.289 0.312 1.00 0.00 N ATOM 344 CA HIS A 33 -18.108 -7.460 -0.043 1.00 0.00 C ATOM 345 C HIS A 33 -18.003 -6.985 -1.494 1.00 0.00 C ATOM 346 O HIS A 33 -18.338 -5.840 -1.748 1.00 0.00 O ATOM 347 CB HIS A 33 -18.054 -6.271 0.918 1.00 0.00 C ATOM 348 CG HIS A 33 -17.754 -6.761 2.309 1.00 0.00 C ATOM 349 ND1 HIS A 33 -18.736 -7.280 3.139 1.00 0.00 N ATOM 350 CD2 HIS A 33 -16.584 -6.825 3.028 1.00 0.00 C ATOM 351 CE1 HIS A 33 -18.147 -7.630 4.296 1.00 0.00 C ATOM 352 NE2 HIS A 33 -16.836 -7.374 4.283 1.00 0.00 N ATOM 353 OXT HIS A 33 -17.586 -7.774 -2.325 1.00 0.00 O ATOM 0 H HIS A 33 -16.034 -7.951 -0.053 1.00 0.00 H new ATOM 0 HA HIS A 33 -19.044 -8.012 0.042 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.288 -5.565 0.597 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -19.004 -5.737 0.906 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -15.617 -6.499 2.674 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -18.670 -8.065 5.134 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -16.164 -7.544 5.031 1.00 0.00 H new TER 361 HIS A 33