USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 199 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0666 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.131 X(o=-0.13,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -12.574 -5.753 -7.500 1.00 0.00 N ATOM 2 CA GLU A 1 -11.387 -5.987 -6.636 1.00 0.00 C ATOM 3 C GLU A 1 -11.801 -6.448 -5.242 1.00 0.00 C ATOM 4 O GLU A 1 -12.713 -5.885 -4.637 1.00 0.00 O ATOM 5 CB GLU A 1 -10.586 -4.687 -6.546 1.00 0.00 C ATOM 6 CG GLU A 1 -9.639 -4.475 -7.717 1.00 0.00 C ATOM 7 CD GLU A 1 -9.714 -3.070 -8.282 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.796 -2.684 -8.774 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.691 -2.355 -8.233 1.00 0.00 O ATOM 0 H1 GLU A 1 -12.262 -5.440 -8.442 1.00 0.00 H new ATOM 0 H2 GLU A 1 -13.117 -6.635 -7.590 1.00 0.00 H new ATOM 0 H3 GLU A 1 -13.175 -5.019 -7.073 1.00 0.00 H new ATOM 0 HA GLU A 1 -10.776 -6.776 -7.074 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.278 -3.846 -6.492 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.011 -4.687 -5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.618 -4.679 -7.395 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.874 -5.192 -8.504 1.00 0.00 H new ATOM 18 N THR A 2 -11.124 -7.476 -4.740 1.00 0.00 N ATOM 19 CA THR A 2 -11.421 -8.015 -3.417 1.00 0.00 C ATOM 20 C THR A 2 -10.992 -7.042 -2.324 1.00 0.00 C ATOM 21 O THR A 2 -10.562 -5.924 -2.607 1.00 0.00 O ATOM 22 CB THR A 2 -10.719 -9.360 -3.221 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.341 -9.172 -2.958 1.00 0.00 O ATOM 24 CG2 THR A 2 -10.837 -10.278 -4.419 1.00 0.00 C ATOM 0 H THR A 2 -10.366 -7.952 -5.229 1.00 0.00 H new ATOM 0 HA THR A 2 -12.499 -8.161 -3.346 1.00 0.00 H new ATOM 0 HB THR A 2 -11.223 -9.828 -2.375 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.910 -10.043 -2.834 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.317 -11.214 -4.213 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.889 -10.483 -4.618 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.390 -9.799 -5.290 1.00 0.00 H new ATOM 32 N ARG A 3 -11.110 -7.477 -1.074 1.00 0.00 N ATOM 33 CA ARG A 3 -10.734 -6.646 0.064 1.00 0.00 C ATOM 34 C ARG A 3 -9.224 -6.669 0.277 1.00 0.00 C ATOM 35 O ARG A 3 -8.634 -5.684 0.723 1.00 0.00 O ATOM 36 CB ARG A 3 -11.450 -7.123 1.330 1.00 0.00 C ATOM 37 CG ARG A 3 -12.063 -5.995 2.146 1.00 0.00 C ATOM 38 CD ARG A 3 -11.301 -5.762 3.441 1.00 0.00 C ATOM 39 NE ARG A 3 -11.550 -4.432 3.991 1.00 0.00 N ATOM 40 CZ ARG A 3 -12.671 -4.089 4.622 1.00 0.00 C ATOM 41 NH1 ARG A 3 -13.646 -4.975 4.787 1.00 0.00 N ATOM 42 NH2 ARG A 3 -12.817 -2.857 5.090 1.00 0.00 N ATOM 0 H ARG A 3 -11.463 -8.400 -0.823 1.00 0.00 H new ATOM 0 HA ARG A 3 -11.036 -5.621 -0.149 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -12.235 -7.826 1.050 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -10.742 -7.668 1.954 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -12.067 -5.079 1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -13.102 -6.232 2.373 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.590 -6.517 4.172 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.233 -5.886 3.261 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.823 -3.725 3.885 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.538 -5.924 4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.503 -4.706 5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.071 -2.173 4.966 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.676 -2.594 5.574 1.00 0.00 H new ATOM 56 N GLU A 4 -8.603 -7.798 -0.046 1.00 0.00 N ATOM 57 CA GLU A 4 -7.161 -7.950 0.109 1.00 0.00 C ATOM 58 C GLU A 4 -6.413 -7.092 -0.906 1.00 0.00 C ATOM 59 O GLU A 4 -5.333 -6.574 -0.620 1.00 0.00 O ATOM 60 CB GLU A 4 -6.761 -9.417 -0.056 1.00 0.00 C ATOM 61 CG GLU A 4 -5.453 -9.771 0.634 1.00 0.00 C ATOM 62 CD GLU A 4 -5.653 -10.665 1.842 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.015 -10.140 2.916 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.446 -11.891 1.714 1.00 0.00 O ATOM 0 H GLU A 4 -9.076 -8.622 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.891 -7.617 1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.555 -10.049 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.675 -9.645 -1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.795 -10.270 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.951 -8.855 0.944 1.00 0.00 H new ATOM 71 N GLN A 5 -6.995 -6.943 -2.091 1.00 0.00 N ATOM 72 CA GLN A 5 -6.384 -6.148 -3.149 1.00 0.00 C ATOM 73 C GLN A 5 -6.300 -4.680 -2.745 1.00 0.00 C ATOM 74 O GLN A 5 -5.386 -3.964 -3.155 1.00 0.00 O ATOM 75 CB GLN A 5 -7.182 -6.287 -4.446 1.00 0.00 C ATOM 76 CG GLN A 5 -6.856 -7.550 -5.227 1.00 0.00 C ATOM 77 CD GLN A 5 -7.107 -7.396 -6.714 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.485 -6.566 -7.377 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.022 -8.198 -7.246 1.00 0.00 N ATOM 0 H GLN A 5 -7.890 -7.363 -2.343 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.373 -6.521 -3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.246 -6.279 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.989 -5.419 -5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.811 -7.814 -5.064 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.457 -8.375 -4.844 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.513 -8.872 -6.658 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.233 -8.141 -8.242 1.00 0.00 H new ATOM 88 N ARG A 6 -7.259 -4.237 -1.937 1.00 0.00 N ATOM 89 CA ARG A 6 -7.291 -2.855 -1.478 1.00 0.00 C ATOM 90 C ARG A 6 -6.114 -2.567 -0.553 1.00 0.00 C ATOM 91 O ARG A 6 -5.502 -1.501 -0.622 1.00 0.00 O ATOM 92 CB ARG A 6 -8.607 -2.571 -0.753 1.00 0.00 C ATOM 93 CG ARG A 6 -9.122 -1.155 -0.960 1.00 0.00 C ATOM 94 CD ARG A 6 -9.721 -0.584 0.315 1.00 0.00 C ATOM 95 NE ARG A 6 -8.854 0.422 0.924 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.272 1.325 1.808 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.543 1.351 2.190 1.00 0.00 N ATOM 98 NH2 ARG A 6 -8.418 2.204 2.312 1.00 0.00 N ATOM 0 H ARG A 6 -8.023 -4.816 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.215 -2.203 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.362 -3.277 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.470 -2.747 0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.306 -0.516 -1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.874 -1.153 -1.749 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.691 -0.140 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.896 -1.391 1.027 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.870 0.433 0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.205 0.677 1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.858 2.045 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.440 2.189 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.739 2.896 2.989 1.00 0.00 H new ATOM 112 N ALA A 7 -5.805 -3.528 0.310 1.00 0.00 N ATOM 113 CA ALA A 7 -4.700 -3.385 1.249 1.00 0.00 C ATOM 114 C ALA A 7 -3.385 -3.143 0.518 1.00 0.00 C ATOM 115 O ALA A 7 -2.486 -2.481 1.036 1.00 0.00 O ATOM 116 CB ALA A 7 -4.596 -4.621 2.130 1.00 0.00 C ATOM 0 H ALA A 7 -6.305 -4.415 0.378 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.900 -2.517 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.767 -4.502 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.524 -4.749 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.423 -5.498 1.507 1.00 0.00 H new ATOM 122 N ILE A 8 -3.279 -3.685 -0.693 1.00 0.00 N ATOM 123 CA ILE A 8 -2.073 -3.527 -1.497 1.00 0.00 C ATOM 124 C ILE A 8 -1.956 -2.107 -2.038 1.00 0.00 C ATOM 125 O ILE A 8 -0.950 -1.430 -1.825 1.00 0.00 O ATOM 126 CB ILE A 8 -2.056 -4.518 -2.678 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.271 -5.947 -2.175 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.743 -4.413 -3.442 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.736 -6.902 -3.253 1.00 0.00 C ATOM 0 H ILE A 8 -4.013 -4.236 -1.137 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.225 -3.734 -0.844 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.870 -4.264 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.339 -6.318 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.006 -5.934 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.748 -5.119 -4.272 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.626 -3.400 -3.828 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.086 -4.644 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.868 -7.896 -2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.684 -6.554 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.991 -6.944 -4.048 1.00 0.00 H new ATOM 141 N ARG A 9 -2.990 -1.666 -2.742 1.00 0.00 N ATOM 142 CA ARG A 9 -3.012 -0.327 -3.322 1.00 0.00 C ATOM 143 C ARG A 9 -2.729 0.737 -2.267 1.00 0.00 C ATOM 144 O ARG A 9 -1.977 1.681 -2.509 1.00 0.00 O ATOM 145 CB ARG A 9 -4.365 -0.058 -3.983 1.00 0.00 C ATOM 146 CG ARG A 9 -4.344 1.111 -4.955 1.00 0.00 C ATOM 147 CD ARG A 9 -5.639 1.907 -4.898 1.00 0.00 C ATOM 148 NE ARG A 9 -6.647 1.378 -5.813 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.711 2.065 -6.221 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.908 3.309 -5.800 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.580 1.508 -7.054 1.00 0.00 N ATOM 0 H ARG A 9 -3.828 -2.217 -2.926 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.227 -0.277 -4.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.686 -0.955 -4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.106 0.137 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.503 1.765 -4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.188 0.740 -5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.029 1.892 -3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.435 2.949 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.528 0.426 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.242 3.743 -5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.725 3.831 -6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.433 0.553 -7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.396 2.034 -7.367 1.00 0.00 H new ATOM 165 N LEU A 10 -3.338 0.579 -1.098 1.00 0.00 N ATOM 166 CA LEU A 10 -3.152 1.527 -0.006 1.00 0.00 C ATOM 167 C LEU A 10 -1.794 1.331 0.662 1.00 0.00 C ATOM 168 O LEU A 10 -1.203 2.278 1.180 1.00 0.00 O ATOM 169 CB LEU A 10 -4.270 1.379 1.027 1.00 0.00 C ATOM 170 CG LEU A 10 -4.345 0.015 1.714 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.308 -0.085 2.824 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.744 -0.227 2.264 1.00 0.00 C ATOM 0 H LEU A 10 -3.965 -0.196 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.188 2.533 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.141 2.146 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.224 1.574 0.537 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.127 -0.755 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.378 -1.063 3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.311 0.043 2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.492 0.693 3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.780 -1.202 2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.989 0.549 2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.465 -0.201 1.447 1.00 0.00 H new ATOM 184 N ALA A 11 -1.304 0.095 0.646 1.00 0.00 N ATOM 185 CA ALA A 11 -0.016 -0.225 1.249 1.00 0.00 C ATOM 186 C ALA A 11 1.107 0.578 0.598 1.00 0.00 C ATOM 187 O ALA A 11 1.921 1.194 1.285 1.00 0.00 O ATOM 188 CB ALA A 11 0.264 -1.716 1.137 1.00 0.00 C ATOM 0 H ALA A 11 -1.780 -0.701 0.222 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.058 0.046 2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.229 -1.940 1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.518 -2.273 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.282 -2.005 0.086 1.00 0.00 H new ATOM 194 N ARG A 12 1.142 0.566 -0.730 1.00 0.00 N ATOM 195 CA ARG A 12 2.163 1.292 -1.475 1.00 0.00 C ATOM 196 C ARG A 12 1.578 2.547 -2.114 1.00 0.00 C ATOM 197 O ARG A 12 1.995 2.956 -3.199 1.00 0.00 O ATOM 198 CB ARG A 12 2.775 0.395 -2.552 1.00 0.00 C ATOM 199 CG ARG A 12 3.629 -0.731 -1.993 1.00 0.00 C ATOM 200 CD ARG A 12 4.807 -1.041 -2.901 1.00 0.00 C ATOM 201 NE ARG A 12 4.377 -1.456 -4.234 1.00 0.00 N ATOM 202 CZ ARG A 12 5.196 -1.558 -5.279 1.00 0.00 C ATOM 203 NH1 ARG A 12 6.486 -1.276 -5.150 1.00 0.00 N ATOM 204 NH2 ARG A 12 4.722 -1.942 -6.456 1.00 0.00 N ATOM 0 H ARG A 12 0.474 0.061 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 12 2.944 1.591 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.974 -0.033 -3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 12 3.384 1.006 -3.218 1.00 0.00 H new ATOM 0 HG2 ARG A 12 3.994 -0.455 -1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.018 -1.625 -1.870 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.443 -0.160 -2.983 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.412 -1.830 -2.453 1.00 0.00 H new ATOM 0 HE ARG A 12 3.392 -1.681 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.855 -0.979 -4.247 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.108 -1.356 -5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.731 -2.159 -6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.348 -2.020 -7.257 1.00 0.00 H new ATOM 218 N MET A 13 0.609 3.154 -1.437 1.00 0.00 N ATOM 219 CA MET A 13 -0.036 4.362 -1.939 1.00 0.00 C ATOM 220 C MET A 13 0.961 5.511 -2.037 1.00 0.00 C ATOM 221 O MET A 13 1.036 6.359 -1.148 1.00 0.00 O ATOM 222 CB MET A 13 -1.202 4.757 -1.030 1.00 0.00 C ATOM 223 CG MET A 13 -2.385 5.346 -1.781 1.00 0.00 C ATOM 224 SD MET A 13 -2.395 7.149 -1.758 1.00 0.00 S ATOM 225 CE MET A 13 -4.082 7.484 -2.254 1.00 0.00 C ATOM 0 H MET A 13 0.253 2.829 -0.538 1.00 0.00 H new ATOM 0 HA MET A 13 -0.418 4.152 -2.938 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.534 3.879 -0.476 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.850 5.482 -0.296 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.363 5.000 -2.814 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.311 4.976 -1.340 1.00 0.00 H new ATOM 0 HE1 MET A 13 -4.245 8.561 -2.287 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.262 7.060 -3.242 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.768 7.035 -1.536 1.00 0.00 H new ATOM 235 N SER A 14 1.725 5.535 -3.125 1.00 0.00 N ATOM 236 CA SER A 14 2.716 6.582 -3.341 1.00 0.00 C ATOM 237 C SER A 14 2.039 7.899 -3.710 1.00 0.00 C ATOM 238 O SER A 14 0.839 8.070 -3.497 1.00 0.00 O ATOM 239 CB SER A 14 3.694 6.164 -4.442 1.00 0.00 C ATOM 240 OG SER A 14 3.684 4.759 -4.629 1.00 0.00 O ATOM 0 H SER A 14 1.676 4.841 -3.871 1.00 0.00 H new ATOM 0 HA SER A 14 3.269 6.728 -2.413 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.428 6.660 -5.376 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.700 6.492 -4.182 1.00 0.00 H new ATOM 0 HG SER A 14 4.316 4.519 -5.339 1.00 0.00 H new ATOM 246 N ALA A 15 2.814 8.831 -4.259 1.00 0.00 N ATOM 247 CA ALA A 15 2.282 10.132 -4.649 1.00 0.00 C ATOM 248 C ALA A 15 1.692 10.863 -3.452 1.00 0.00 C ATOM 249 O ALA A 15 0.850 11.748 -3.594 1.00 0.00 O ATOM 250 CB ALA A 15 1.231 9.965 -5.726 1.00 0.00 C ATOM 0 H ALA A 15 3.810 8.709 -4.443 1.00 0.00 H new ATOM 0 HA ALA A 15 3.104 10.730 -5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.841 10.943 -6.009 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.676 9.486 -6.598 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.418 9.346 -5.348 1.00 0.00 H new ATOM 256 N TYR A 16 2.148 10.474 -2.275 1.00 0.00 N ATOM 257 CA TYR A 16 1.685 11.069 -1.028 1.00 0.00 C ATOM 258 C TYR A 16 2.532 10.568 0.142 1.00 0.00 C ATOM 259 O TYR A 16 3.660 10.115 -0.051 1.00 0.00 O ATOM 260 CB TYR A 16 0.207 10.734 -0.802 1.00 0.00 C ATOM 261 CG TYR A 16 -0.627 11.921 -0.373 1.00 0.00 C ATOM 262 CD1 TYR A 16 -0.928 12.941 -1.266 1.00 0.00 C ATOM 263 CD2 TYR A 16 -1.114 12.019 0.925 1.00 0.00 C ATOM 264 CE1 TYR A 16 -1.689 14.028 -0.877 1.00 0.00 C ATOM 265 CE2 TYR A 16 -1.877 13.102 1.320 1.00 0.00 C ATOM 266 CZ TYR A 16 -2.161 14.102 0.416 1.00 0.00 C ATOM 267 OH TYR A 16 -2.921 15.181 0.807 1.00 0.00 O ATOM 0 H TYR A 16 2.846 9.741 -2.153 1.00 0.00 H new ATOM 0 HA TYR A 16 1.790 12.152 -1.093 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.208 10.323 -1.722 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.132 9.955 -0.043 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.562 12.884 -2.280 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.893 11.237 1.636 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.912 14.815 -1.582 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.249 13.164 2.332 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.175 15.079 1.748 1.00 0.00 H new ATOM 277 N ALA A 17 1.986 10.648 1.353 1.00 0.00 N ATOM 278 CA ALA A 17 2.700 10.197 2.543 1.00 0.00 C ATOM 279 C ALA A 17 3.858 11.133 2.874 1.00 0.00 C ATOM 280 O ALA A 17 3.961 12.229 2.321 1.00 0.00 O ATOM 281 CB ALA A 17 3.205 8.773 2.351 1.00 0.00 C ATOM 0 H ALA A 17 1.054 11.020 1.535 1.00 0.00 H new ATOM 0 HA ALA A 17 2.004 10.211 3.382 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.735 8.451 3.247 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.360 8.108 2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.882 8.739 1.497 1.00 0.00 H new ATOM 287 N ALA A 18 4.726 10.697 3.781 1.00 0.00 N ATOM 288 CA ALA A 18 5.875 11.497 4.186 1.00 0.00 C ATOM 289 C ALA A 18 7.134 11.074 3.437 1.00 0.00 C ATOM 290 O ALA A 18 8.244 11.185 3.957 1.00 0.00 O ATOM 291 CB ALA A 18 6.091 11.388 5.688 1.00 0.00 C ATOM 0 H ALA A 18 4.655 9.794 4.249 1.00 0.00 H new ATOM 0 HA ALA A 18 5.667 12.537 3.933 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.952 11.990 5.976 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.205 11.749 6.210 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.271 10.347 5.955 1.00 0.00 H new ATOM 297 N ARG A 19 6.955 10.589 2.213 1.00 0.00 N ATOM 298 CA ARG A 19 8.078 10.150 1.394 1.00 0.00 C ATOM 299 C ARG A 19 8.478 11.232 0.395 1.00 0.00 C ATOM 300 O ARG A 19 9.664 11.486 0.181 1.00 0.00 O ATOM 301 CB ARG A 19 7.724 8.859 0.652 1.00 0.00 C ATOM 302 CG ARG A 19 8.223 7.604 1.348 1.00 0.00 C ATOM 303 CD ARG A 19 9.742 7.535 1.353 1.00 0.00 C ATOM 304 NE ARG A 19 10.251 6.567 0.385 1.00 0.00 N ATOM 305 CZ ARG A 19 11.522 6.503 -0.003 1.00 0.00 C ATOM 306 NH1 ARG A 19 12.417 7.349 0.491 1.00 0.00 N ATOM 307 NH2 ARG A 19 11.900 5.591 -0.889 1.00 0.00 N ATOM 0 H ARG A 19 6.043 10.490 1.767 1.00 0.00 H new ATOM 0 HA ARG A 19 8.924 9.959 2.055 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.641 8.798 0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.145 8.900 -0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.854 7.584 2.373 1.00 0.00 H new ATOM 0 HG3 ARG A 19 7.820 6.724 0.847 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.150 8.520 1.128 1.00 0.00 H new ATOM 0 HD3 ARG A 19 10.089 7.266 2.351 1.00 0.00 H new ATOM 0 HE ARG A 19 9.593 5.900 -0.018 1.00 0.00 H new ATOM 0 HH11 ARG A 19 12.132 8.053 1.172 1.00 0.00 H new ATOM 0 HH12 ARG A 19 13.390 7.295 0.190 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.216 4.939 -1.273 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.874 5.542 -1.186 1.00 0.00 H new ATOM 321 N ARG A 20 7.482 11.867 -0.214 1.00 0.00 N ATOM 322 CA ARG A 20 7.731 12.922 -1.190 1.00 0.00 C ATOM 323 C ARG A 20 6.477 13.761 -1.415 1.00 0.00 C ATOM 324 O ARG A 20 5.689 13.488 -2.318 1.00 0.00 O ATOM 325 CB ARG A 20 8.200 12.319 -2.514 1.00 0.00 C ATOM 326 CG ARG A 20 9.226 13.173 -3.241 1.00 0.00 C ATOM 327 CD ARG A 20 10.238 12.316 -3.983 1.00 0.00 C ATOM 328 NE ARG A 20 9.832 12.061 -5.363 1.00 0.00 N ATOM 329 CZ ARG A 20 10.599 11.442 -6.258 1.00 0.00 C ATOM 330 NH1 ARG A 20 11.810 11.015 -5.924 1.00 0.00 N ATOM 331 NH2 ARG A 20 10.152 11.248 -7.492 1.00 0.00 N ATOM 0 H ARG A 20 6.495 11.670 -0.049 1.00 0.00 H new ATOM 0 HA ARG A 20 8.514 13.570 -0.797 1.00 0.00 H new ATOM 0 HB2 ARG A 20 8.628 11.335 -2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.337 12.172 -3.163 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.719 13.832 -3.946 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.743 13.811 -2.524 1.00 0.00 H new ATOM 0 HD2 ARG A 20 11.208 12.813 -3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 20 10.362 11.368 -3.460 1.00 0.00 H new ATOM 0 HE ARG A 20 8.908 12.375 -5.658 1.00 0.00 H new ATOM 0 HH11 ARG A 20 12.159 11.160 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 20 12.392 10.541 -6.615 1.00 0.00 H new ATOM 0 HH21 ARG A 20 9.221 11.573 -7.754 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.739 10.774 -8.178 1.00 0.00 H new ATOM 345 N LEU A 21 6.300 14.785 -0.586 1.00 0.00 N ATOM 346 CA LEU A 21 5.144 15.665 -0.694 1.00 0.00 C ATOM 347 C LEU A 21 5.499 17.085 -0.263 1.00 0.00 C ATOM 348 O LEU A 21 6.075 17.295 0.804 1.00 0.00 O ATOM 349 CB LEU A 21 3.989 15.131 0.158 1.00 0.00 C ATOM 350 CG LEU A 21 2.737 14.729 -0.625 1.00 0.00 C ATOM 351 CD1 LEU A 21 1.626 14.309 0.323 1.00 0.00 C ATOM 352 CD2 LEU A 21 2.276 15.875 -1.514 1.00 0.00 C ATOM 0 H LEU A 21 6.943 15.025 0.168 1.00 0.00 H new ATOM 0 HA LEU A 21 4.833 15.690 -1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.342 14.265 0.719 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.714 15.893 0.887 1.00 0.00 H new ATOM 0 HG LEU A 21 2.985 13.878 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.744 14.027 -0.252 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.958 13.459 0.919 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.378 15.140 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.385 15.573 -2.064 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.045 16.744 -0.897 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.068 16.130 -2.218 1.00 0.00 H new ATOM 364 N ALA A 22 5.149 18.057 -1.099 1.00 0.00 N ATOM 365 CA ALA A 22 5.430 19.457 -0.805 1.00 0.00 C ATOM 366 C ALA A 22 6.927 19.693 -0.629 1.00 0.00 C ATOM 367 O ALA A 22 7.460 19.564 0.473 1.00 0.00 O ATOM 368 CB ALA A 22 4.674 19.895 0.440 1.00 0.00 C ATOM 0 H ALA A 22 4.670 17.900 -1.986 1.00 0.00 H new ATOM 0 HA ALA A 22 5.093 20.055 -1.651 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.892 20.942 0.649 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.603 19.773 0.277 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.984 19.284 1.288 1.00 0.00 H new ATOM 374 N ASN A 23 7.598 20.040 -1.723 1.00 0.00 N ATOM 375 CA ASN A 23 9.034 20.294 -1.690 1.00 0.00 C ATOM 376 C ASN A 23 9.795 19.056 -1.226 1.00 0.00 C ATOM 377 O ASN A 23 11.006 19.178 -0.947 1.00 0.00 O ATOM 378 CB ASN A 23 9.344 21.473 -0.767 1.00 0.00 C ATOM 379 CG ASN A 23 8.891 22.798 -1.348 1.00 0.00 C ATOM 380 OD1 ASN A 23 8.125 23.533 -0.725 1.00 0.00 O ATOM 381 ND2 ASN A 23 9.363 23.109 -2.550 1.00 0.00 N ATOM 382 OXT ASN A 23 9.173 17.976 -1.147 1.00 0.00 O ATOM 0 H ASN A 23 7.171 20.152 -2.642 1.00 0.00 H new ATOM 0 HA ASN A 23 9.357 20.539 -2.702 1.00 0.00 H new ATOM 0 HB2 ASN A 23 8.856 21.316 0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.417 21.510 -0.578 1.00 0.00 H new ATOM 0 HD21 ASN A 23 9.092 23.987 -2.993 1.00 0.00 H new ATOM 0 HD22 ASN A 23 9.996 22.470 -3.030 1.00 0.00 H new TER 389 ASN A 23