USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 173 hydrogens (0 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 44 GLN : amide:sc= -0.0591 K(o=-0.059,f=-1.9!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -3.78! C(o=-3.8!,f=-3.4!) USER MOD Single : A 51 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.3!) USER MOD Single : A 54 MET CE :methyl 168:sc= 0 (180deg=-0.18) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.142) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc=-0.000541 (180deg=-0.000541) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 43 2.919 1.004 -0.044 1.00 0.00 N ATOM 2 CA ARG A 43 2.210 -0.006 -0.810 1.00 0.00 C ATOM 3 C ARG A 43 2.984 -1.326 -0.790 1.00 0.00 C ATOM 4 O ARG A 43 3.957 -1.469 -0.052 1.00 0.00 O ATOM 5 CB ARG A 43 2.013 0.440 -2.260 1.00 0.00 C ATOM 6 CG ARG A 43 3.357 0.600 -2.973 1.00 0.00 C ATOM 7 CD ARG A 43 3.701 2.079 -3.165 1.00 0.00 C ATOM 8 NE ARG A 43 4.102 2.326 -4.568 1.00 0.00 N ATOM 9 CZ ARG A 43 4.036 3.521 -5.170 1.00 0.00 C ATOM 10 NH1 ARG A 43 3.584 4.587 -4.494 1.00 0.00 N ATOM 11 NH2 ARG A 43 4.421 3.653 -6.446 1.00 0.00 N ATOM 0 HA ARG A 43 1.232 -0.147 -0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.402 -0.291 -2.789 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.471 1.385 -2.283 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.141 0.112 -2.393 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.321 0.102 -3.942 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.841 2.697 -2.910 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.509 2.364 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 43 4.451 1.536 -5.111 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.291 4.488 -3.522 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.533 5.497 -4.952 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.765 2.843 -6.961 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.370 4.564 -6.903 1.00 0.00 H new ATOM 25 N GLN A 44 2.522 -2.258 -1.612 1.00 0.00 N ATOM 26 CA GLN A 44 3.159 -3.562 -1.698 1.00 0.00 C ATOM 27 C GLN A 44 3.030 -4.305 -0.368 1.00 0.00 C ATOM 28 O GLN A 44 3.683 -5.325 -0.156 1.00 0.00 O ATOM 29 CB GLN A 44 4.626 -3.428 -2.112 1.00 0.00 C ATOM 30 CG GLN A 44 4.965 -4.394 -3.249 1.00 0.00 C ATOM 31 CD GLN A 44 6.145 -3.878 -4.073 1.00 0.00 C ATOM 32 OE1 GLN A 44 6.679 -2.806 -3.838 1.00 0.00 O ATOM 33 NE2 GLN A 44 6.522 -4.697 -5.052 1.00 0.00 N ATOM 0 H GLN A 44 1.715 -2.136 -2.224 1.00 0.00 H new ATOM 0 HA GLN A 44 2.650 -4.144 -2.466 1.00 0.00 H new ATOM 0 HB2 GLN A 44 4.826 -2.404 -2.428 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.269 -3.629 -1.255 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.205 -5.375 -2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.095 -4.522 -3.893 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.032 -5.580 -5.195 1.00 0.00 H new ATOM 0 HE22 GLN A 44 7.301 -4.441 -5.659 1.00 0.00 H new ATOM 42 N ILE A 45 2.182 -3.765 0.496 1.00 0.00 N ATOM 43 CA ILE A 45 1.958 -4.364 1.800 1.00 0.00 C ATOM 44 C ILE A 45 0.578 -5.024 1.824 1.00 0.00 C ATOM 45 O ILE A 45 0.313 -5.888 2.658 1.00 0.00 O ATOM 46 CB ILE A 45 2.163 -3.329 2.908 1.00 0.00 C ATOM 47 CG1 ILE A 45 3.653 -3.083 3.159 1.00 0.00 C ATOM 48 CG2 ILE A 45 1.427 -3.738 4.184 1.00 0.00 C ATOM 49 CD1 ILE A 45 3.921 -1.609 3.473 1.00 0.00 C ATOM 0 H ILE A 45 1.642 -2.918 0.317 1.00 0.00 H new ATOM 0 HA ILE A 45 2.691 -5.149 1.989 1.00 0.00 H new ATOM 0 HB ILE A 45 1.731 -2.384 2.577 1.00 0.00 H new ATOM 0 HG12 ILE A 45 3.993 -3.703 3.989 1.00 0.00 H new ATOM 0 HG13 ILE A 45 4.227 -3.382 2.282 1.00 0.00 H new ATOM 0 HG21 ILE A 45 1.590 -2.985 4.955 1.00 0.00 H new ATOM 0 HG22 ILE A 45 0.360 -3.822 3.978 1.00 0.00 H new ATOM 0 HG23 ILE A 45 1.806 -4.700 4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.987 -1.462 3.647 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.603 -0.994 2.631 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.365 -1.320 4.365 1.00 0.00 H new ATOM 61 N LYS A 46 -0.265 -4.591 0.897 1.00 0.00 N ATOM 62 CA LYS A 46 -1.612 -5.129 0.802 1.00 0.00 C ATOM 63 C LYS A 46 -1.663 -6.168 -0.320 1.00 0.00 C ATOM 64 O LYS A 46 -2.555 -7.014 -0.348 1.00 0.00 O ATOM 65 CB LYS A 46 -2.629 -3.999 0.640 1.00 0.00 C ATOM 66 CG LYS A 46 -2.388 -2.891 1.667 1.00 0.00 C ATOM 67 CD LYS A 46 -3.498 -2.865 2.719 1.00 0.00 C ATOM 68 CE LYS A 46 -3.899 -1.428 3.058 1.00 0.00 C ATOM 69 NZ LYS A 46 -5.367 -1.322 3.212 1.00 0.00 N ATOM 0 H LYS A 46 -0.042 -3.875 0.206 1.00 0.00 H new ATOM 0 HA LYS A 46 -1.884 -5.642 1.725 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.562 -3.587 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.638 -4.394 0.756 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.425 -3.045 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.339 -1.927 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.366 -3.411 2.350 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.161 -3.375 3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.407 -1.115 3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.560 -0.754 2.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.622 -0.340 3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.830 -1.601 2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.682 -1.950 3.979 1.00 0.00 H new ATOM 83 N ILE A 47 -0.693 -6.069 -1.219 1.00 0.00 N ATOM 84 CA ILE A 47 -0.616 -6.990 -2.341 1.00 0.00 C ATOM 85 C ILE A 47 0.133 -8.251 -1.908 1.00 0.00 C ATOM 86 O ILE A 47 0.159 -9.242 -2.638 1.00 0.00 O ATOM 87 CB ILE A 47 -0.006 -6.298 -3.561 1.00 0.00 C ATOM 88 CG1 ILE A 47 1.437 -6.755 -3.784 1.00 0.00 C ATOM 89 CG2 ILE A 47 -0.112 -4.777 -3.439 1.00 0.00 C ATOM 90 CD1 ILE A 47 2.293 -6.498 -2.543 1.00 0.00 C ATOM 0 H ILE A 47 0.045 -5.366 -1.193 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.614 -7.302 -2.648 1.00 0.00 H new ATOM 0 HB ILE A 47 -0.578 -6.591 -4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.452 -7.818 -4.026 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.861 -6.227 -4.638 1.00 0.00 H new ATOM 0 HG21 ILE A 47 0.329 -4.310 -4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.161 -4.490 -3.363 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.420 -4.446 -2.547 1.00 0.00 H new ATOM 0 HD11 ILE A 47 3.314 -6.832 -2.729 1.00 0.00 H new ATOM 0 HD12 ILE A 47 2.296 -5.432 -2.317 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.880 -7.047 -1.696 1.00 0.00 H new ATOM 102 N TRP A 48 0.726 -8.174 -0.726 1.00 0.00 N ATOM 103 CA TRP A 48 1.475 -9.297 -0.189 1.00 0.00 C ATOM 104 C TRP A 48 0.530 -10.116 0.693 1.00 0.00 C ATOM 105 O TRP A 48 0.580 -11.345 0.688 1.00 0.00 O ATOM 106 CB TRP A 48 2.723 -8.818 0.555 1.00 0.00 C ATOM 107 CG TRP A 48 4.018 -9.491 0.095 1.00 0.00 C ATOM 108 CD1 TRP A 48 5.065 -8.930 -0.524 1.00 0.00 C ATOM 109 CD2 TRP A 48 4.363 -10.885 0.245 1.00 0.00 C ATOM 110 NE1 TRP A 48 6.055 -9.854 -0.784 1.00 0.00 N ATOM 111 CE2 TRP A 48 5.614 -11.082 -0.301 1.00 0.00 C ATOM 112 CE3 TRP A 48 3.641 -11.944 0.824 1.00 0.00 C ATOM 113 CZ2 TRP A 48 6.254 -12.327 -0.323 1.00 0.00 C ATOM 114 CZ3 TRP A 48 4.293 -13.182 0.793 1.00 0.00 C ATOM 115 CH2 TRP A 48 5.554 -13.396 0.247 1.00 0.00 C ATOM 0 H TRP A 48 0.703 -7.351 -0.125 1.00 0.00 H new ATOM 0 HA TRP A 48 1.843 -9.935 -0.992 1.00 0.00 H new ATOM 0 HB2 TRP A 48 2.820 -7.740 0.425 1.00 0.00 H new ATOM 0 HB3 TRP A 48 2.590 -9.000 1.621 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.126 -7.884 -0.787 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.946 -9.671 -1.245 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.661 -11.812 1.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 7.235 -12.455 -0.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 3.781 -14.030 1.223 1.00 0.00 H new ATOM 0 HH2 TRP A 48 5.991 -14.383 0.263 1.00 0.00 H new ATOM 126 N PHE A 49 -0.308 -9.402 1.430 1.00 0.00 N ATOM 127 CA PHE A 49 -1.262 -10.047 2.315 1.00 0.00 C ATOM 128 C PHE A 49 -2.231 -10.932 1.527 1.00 0.00 C ATOM 129 O PHE A 49 -2.728 -11.930 2.046 1.00 0.00 O ATOM 130 CB PHE A 49 -2.055 -8.935 3.007 1.00 0.00 C ATOM 131 CG PHE A 49 -1.224 -8.090 3.975 1.00 0.00 C ATOM 132 CD1 PHE A 49 0.086 -8.387 4.186 1.00 0.00 C ATOM 133 CD2 PHE A 49 -1.796 -7.041 4.624 1.00 0.00 C ATOM 134 CE1 PHE A 49 0.856 -7.603 5.084 1.00 0.00 C ATOM 135 CE2 PHE A 49 -1.026 -6.256 5.522 1.00 0.00 C ATOM 136 CZ PHE A 49 0.284 -6.554 5.733 1.00 0.00 C ATOM 0 H PHE A 49 -0.346 -8.383 1.432 1.00 0.00 H new ATOM 0 HA PHE A 49 -0.736 -10.678 3.031 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -2.485 -8.282 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -2.887 -9.381 3.552 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.541 -9.220 3.670 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -2.836 -6.805 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.896 -7.840 5.252 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.480 -5.423 6.037 1.00 0.00 H new ATOM 0 HZ PHE A 49 0.870 -5.957 6.416 1.00 0.00 H new ATOM 146 N GLN A 50 -2.469 -10.533 0.287 1.00 0.00 N ATOM 147 CA GLN A 50 -3.370 -11.278 -0.578 1.00 0.00 C ATOM 148 C GLN A 50 -2.658 -12.504 -1.154 1.00 0.00 C ATOM 149 O GLN A 50 -3.304 -13.484 -1.524 1.00 0.00 O ATOM 150 CB GLN A 50 -3.918 -10.388 -1.695 1.00 0.00 C ATOM 151 CG GLN A 50 -2.937 -10.312 -2.868 1.00 0.00 C ATOM 152 CD GLN A 50 -3.043 -8.964 -3.584 1.00 0.00 C ATOM 153 OE1 GLN A 50 -3.990 -8.214 -3.414 1.00 0.00 O ATOM 154 NE2 GLN A 50 -2.020 -8.700 -4.393 1.00 0.00 N ATOM 0 H GLN A 50 -2.055 -9.705 -0.140 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.216 -11.619 0.018 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -4.874 -10.780 -2.041 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.106 -9.387 -1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.919 -10.456 -2.506 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.142 -11.119 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.259 -9.372 -4.489 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.997 -7.825 -4.917 1.00 0.00 H new ATOM 163 N ASN A 51 -1.338 -12.410 -1.212 1.00 0.00 N ATOM 164 CA ASN A 51 -0.532 -13.500 -1.736 1.00 0.00 C ATOM 165 C ASN A 51 -0.293 -14.530 -0.630 1.00 0.00 C ATOM 166 O ASN A 51 -0.322 -15.733 -0.881 1.00 0.00 O ATOM 167 CB ASN A 51 0.830 -12.996 -2.217 1.00 0.00 C ATOM 168 CG ASN A 51 0.783 -12.616 -3.698 1.00 0.00 C ATOM 169 OD1 ASN A 51 0.081 -13.215 -4.497 1.00 0.00 O ATOM 170 ND2 ASN A 51 1.566 -11.591 -4.019 1.00 0.00 N ATOM 0 H ASN A 51 -0.806 -11.596 -0.905 1.00 0.00 H new ATOM 0 HA ASN A 51 -1.069 -13.943 -2.575 1.00 0.00 H new ATOM 0 HB2 ASN A 51 1.131 -12.131 -1.626 1.00 0.00 H new ATOM 0 HB3 ASN A 51 1.583 -13.768 -2.060 1.00 0.00 H new ATOM 0 HD21 ASN A 51 1.605 -11.261 -4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 51 2.128 -11.134 -3.301 1.00 0.00 H new ATOM 177 N ARG A 52 -0.062 -14.018 0.569 1.00 0.00 N ATOM 178 CA ARG A 52 0.183 -14.878 1.715 1.00 0.00 C ATOM 179 C ARG A 52 -1.111 -15.573 2.143 1.00 0.00 C ATOM 180 O ARG A 52 -1.084 -16.499 2.952 1.00 0.00 O ATOM 181 CB ARG A 52 0.739 -14.078 2.895 1.00 0.00 C ATOM 182 CG ARG A 52 1.349 -15.007 3.948 1.00 0.00 C ATOM 183 CD ARG A 52 1.675 -14.241 5.231 1.00 0.00 C ATOM 184 NE ARG A 52 0.881 -14.778 6.358 1.00 0.00 N ATOM 185 CZ ARG A 52 0.589 -14.087 7.468 1.00 0.00 C ATOM 186 NH1 ARG A 52 1.024 -12.827 7.607 1.00 0.00 N ATOM 187 NH2 ARG A 52 -0.140 -14.655 8.440 1.00 0.00 N ATOM 0 H ARG A 52 -0.039 -13.019 0.773 1.00 0.00 H new ATOM 0 HA ARG A 52 0.919 -15.625 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 52 1.495 -13.378 2.540 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -0.058 -13.486 3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.654 -15.817 4.170 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.256 -15.465 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.739 -14.324 5.453 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.459 -13.181 5.096 1.00 0.00 H new ATOM 0 HE ARG A 52 0.534 -15.734 6.285 1.00 0.00 H new ATOM 0 HH11 ARG A 52 1.577 -12.394 6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.802 -12.301 8.452 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.472 -15.614 8.334 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -0.362 -14.128 9.285 1.00 0.00 H new ATOM 201 N ARG A 53 -2.213 -15.100 1.581 1.00 0.00 N ATOM 202 CA ARG A 53 -3.515 -15.664 1.895 1.00 0.00 C ATOM 203 C ARG A 53 -3.866 -16.772 0.901 1.00 0.00 C ATOM 204 O ARG A 53 -4.894 -16.706 0.228 1.00 0.00 O ATOM 205 CB ARG A 53 -4.604 -14.590 1.856 1.00 0.00 C ATOM 206 CG ARG A 53 -5.631 -14.811 2.969 1.00 0.00 C ATOM 207 CD ARG A 53 -7.036 -14.426 2.501 1.00 0.00 C ATOM 208 NE ARG A 53 -7.425 -13.124 3.086 1.00 0.00 N ATOM 209 CZ ARG A 53 -7.077 -11.936 2.574 1.00 0.00 C ATOM 210 NH1 ARG A 53 -6.330 -11.879 1.463 1.00 0.00 N ATOM 211 NH2 ARG A 53 -7.475 -10.804 3.172 1.00 0.00 N ATOM 0 H ARG A 53 -2.232 -14.332 0.910 1.00 0.00 H new ATOM 0 HA ARG A 53 -3.464 -16.077 2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -4.152 -13.604 1.964 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -5.103 -14.608 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -5.620 -15.857 3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -5.359 -14.218 3.843 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -7.063 -14.368 1.413 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -7.750 -15.195 2.796 1.00 0.00 H new ATOM 0 HE ARG A 53 -7.994 -13.131 3.933 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -6.027 -12.740 1.008 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -6.065 -10.975 1.073 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -8.043 -10.847 4.018 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.209 -9.900 2.781 1.00 0.00 H new ATOM 225 N MET A 54 -2.992 -17.768 0.840 1.00 0.00 N ATOM 226 CA MET A 54 -3.198 -18.889 -0.060 1.00 0.00 C ATOM 227 C MET A 54 -1.889 -19.644 -0.303 1.00 0.00 C ATOM 228 O MET A 54 -1.902 -20.835 -0.608 1.00 0.00 O ATOM 229 CB MET A 54 -3.748 -18.380 -1.394 1.00 0.00 C ATOM 230 CG MET A 54 -5.247 -18.667 -1.514 1.00 0.00 C ATOM 231 SD MET A 54 -6.011 -17.475 -2.600 1.00 0.00 S ATOM 232 CE MET A 54 -5.174 -17.865 -4.127 1.00 0.00 C ATOM 0 H MET A 54 -2.141 -17.821 1.399 1.00 0.00 H new ATOM 0 HA MET A 54 -3.911 -19.573 0.400 1.00 0.00 H new ATOM 0 HB2 MET A 54 -3.571 -17.308 -1.479 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.216 -18.857 -2.217 1.00 0.00 H new ATOM 0 HG2 MET A 54 -5.403 -19.675 -1.899 1.00 0.00 H new ATOM 0 HG3 MET A 54 -5.714 -18.626 -0.530 1.00 0.00 H new ATOM 0 HE1 MET A 54 -5.676 -17.365 -4.955 1.00 0.00 H new ATOM 0 HE2 MET A 54 -4.140 -17.525 -4.072 1.00 0.00 H new ATOM 0 HE3 MET A 54 -5.194 -18.943 -4.288 1.00 0.00 H new ATOM 242 N LYS A 55 -0.789 -18.918 -0.158 1.00 0.00 N ATOM 243 CA LYS A 55 0.525 -19.504 -0.358 1.00 0.00 C ATOM 244 C LYS A 55 0.921 -20.296 0.890 1.00 0.00 C ATOM 245 O LYS A 55 1.676 -21.263 0.803 1.00 0.00 O ATOM 246 CB LYS A 55 1.538 -18.426 -0.750 1.00 0.00 C ATOM 247 CG LYS A 55 2.294 -18.821 -2.021 1.00 0.00 C ATOM 248 CD LYS A 55 3.781 -18.478 -1.902 1.00 0.00 C ATOM 249 CE LYS A 55 4.414 -18.303 -3.284 1.00 0.00 C ATOM 250 NZ LYS A 55 4.413 -16.877 -3.678 1.00 0.00 N ATOM 0 H LYS A 55 -0.782 -17.930 0.095 1.00 0.00 H new ATOM 0 HA LYS A 55 0.506 -20.208 -1.190 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.023 -17.478 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.245 -18.272 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.177 -19.890 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.865 -18.304 -2.879 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.902 -17.562 -1.324 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.298 -19.269 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 55 5.436 -18.683 -3.273 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.864 -18.890 -4.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 4.846 -16.776 -4.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.435 -16.526 -3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.958 -16.325 -2.985 1.00 0.00 H new ATOM 264 N TRP A 56 0.393 -19.856 2.023 1.00 0.00 N ATOM 265 CA TRP A 56 0.682 -20.511 3.287 1.00 0.00 C ATOM 266 C TRP A 56 0.377 -22.002 3.127 1.00 0.00 C ATOM 267 O TRP A 56 1.247 -22.844 3.347 1.00 0.00 O ATOM 268 CB TRP A 56 -0.097 -19.861 4.432 1.00 0.00 C ATOM 269 CG TRP A 56 0.736 -18.904 5.287 1.00 0.00 C ATOM 270 CD1 TRP A 56 1.583 -17.952 4.872 1.00 0.00 C ATOM 271 CD2 TRP A 56 0.766 -18.843 6.728 1.00 0.00 C ATOM 272 NE1 TRP A 56 2.155 -17.286 5.937 1.00 0.00 N ATOM 273 CE2 TRP A 56 1.643 -17.846 7.102 1.00 0.00 C ATOM 274 CE3 TRP A 56 0.075 -19.608 7.686 1.00 0.00 C ATOM 275 CZ2 TRP A 56 1.910 -17.520 8.437 1.00 0.00 C ATOM 276 CZ3 TRP A 56 0.354 -19.269 9.016 1.00 0.00 C ATOM 277 CH2 TRP A 56 1.233 -18.268 9.408 1.00 0.00 C ATOM 0 H TRP A 56 -0.233 -19.054 2.092 1.00 0.00 H new ATOM 0 HA TRP A 56 1.734 -20.397 3.549 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -0.945 -19.317 4.017 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -0.503 -20.644 5.072 1.00 0.00 H new ATOM 0 HD1 TRP A 56 1.792 -17.734 3.835 1.00 0.00 H new ATOM 0 HE1 TRP A 56 2.830 -16.523 5.880 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -0.615 -20.394 7.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.601 -16.734 8.704 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -0.150 -19.826 9.792 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.394 -18.067 10.457 1.00 0.00 H new ATOM 288 N LYS A 57 -0.861 -22.283 2.747 1.00 0.00 N ATOM 289 CA LYS A 57 -1.290 -23.658 2.555 1.00 0.00 C ATOM 290 C LYS A 57 -0.673 -24.206 1.267 1.00 0.00 C ATOM 291 O LYS A 57 -0.718 -23.553 0.226 1.00 0.00 O ATOM 292 CB LYS A 57 -2.817 -23.751 2.593 1.00 0.00 C ATOM 293 CG LYS A 57 -3.448 -22.877 1.508 1.00 0.00 C ATOM 294 CD LYS A 57 -4.507 -23.653 0.723 1.00 0.00 C ATOM 295 CE LYS A 57 -4.054 -23.897 -0.717 1.00 0.00 C ATOM 296 NZ LYS A 57 -4.938 -24.882 -1.379 1.00 0.00 N ATOM 0 H LYS A 57 -1.580 -21.582 2.567 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.933 -24.286 3.371 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.125 -24.787 2.455 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.179 -23.439 3.572 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.901 -21.997 1.964 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.674 -22.521 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.701 -24.607 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.445 -23.097 0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -4.065 -22.959 -1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.026 -24.259 -0.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.507 -25.189 -2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.068 -25.705 -0.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.862 -24.445 -1.572 1.00 0.00 H new ATOM 310 N LYS A 58 -0.110 -25.400 1.381 1.00 0.00 N ATOM 311 CA LYS A 58 0.516 -26.043 0.238 1.00 0.00 C ATOM 312 C LYS A 58 1.570 -25.106 -0.356 1.00 0.00 C ATOM 313 O LYS A 58 2.731 -25.484 -0.500 1.00 0.00 O ATOM 314 CB LYS A 58 -0.543 -26.495 -0.769 1.00 0.00 C ATOM 315 CG LYS A 58 -1.376 -27.649 -0.207 1.00 0.00 C ATOM 316 CD LYS A 58 -2.579 -27.126 0.580 1.00 0.00 C ATOM 317 CE LYS A 58 -3.027 -28.138 1.635 1.00 0.00 C ATOM 318 NZ LYS A 58 -3.501 -27.442 2.852 1.00 0.00 N ATOM 0 H LYS A 58 -0.074 -25.939 2.246 1.00 0.00 H new ATOM 0 HA LYS A 58 1.035 -26.950 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.195 -25.658 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.060 -26.807 -1.695 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.720 -28.285 -1.023 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.755 -28.268 0.440 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -2.320 -26.183 1.062 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -3.403 -26.919 -0.103 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -3.824 -28.763 1.233 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -2.199 -28.800 1.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -3.802 -28.144 3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -2.730 -26.864 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.305 -26.828 2.610 1.00 0.00 H new TER 332 LYS A 58