USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 ARG N :NH3+ -133:sc= -0.154 (180deg=-0.517) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.68 K(o=-1.7,f=-3!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -50:sc= -0.605! USER MOD Single : A 16 HIS : no HE2:sc= -0.129 K(o=-0.13,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.300 -0.343 -1.472 1.00 14.40 N ATOM 2 CA ARG A 1 2.387 0.161 -2.303 1.00 13.13 C ATOM 3 C ARG A 1 3.616 -0.736 -2.193 1.00 32.35 C ATOM 4 O ARG A 1 4.708 -0.272 -1.867 1.00 44.21 O ATOM 5 CB ARG A 1 2.748 1.591 -1.896 1.00 32.25 C ATOM 6 CG ARG A 1 1.599 2.575 -2.043 1.00 34.31 C ATOM 7 CD ARG A 1 1.311 2.880 -3.504 1.00 54.05 C ATOM 8 NE ARG A 1 0.115 3.702 -3.667 1.00 14.35 N ATOM 9 CZ ARG A 1 -0.206 4.318 -4.799 1.00 1.20 C ATOM 10 NH1 ARG A 1 0.576 4.205 -5.863 1.00 64.15 N ATOM 11 NH2 ARG A 1 -1.311 5.049 -4.868 1.00 73.14 N ATOM 0 H1 ARG A 1 0.417 -0.348 -2.021 1.00 14.40 H new ATOM 0 H2 ARG A 1 1.520 -1.311 -1.162 1.00 14.40 H new ATOM 0 H3 ARG A 1 1.187 0.270 -0.639 1.00 14.40 H new ATOM 0 HA ARG A 1 2.049 0.160 -3.339 1.00 13.13 H new ATOM 0 HB2 ARG A 1 3.084 1.591 -0.859 1.00 32.25 H new ATOM 0 HB3 ARG A 1 3.587 1.932 -2.503 1.00 32.25 H new ATOM 0 HG2 ARG A 1 0.705 2.165 -1.573 1.00 34.31 H new ATOM 0 HG3 ARG A 1 1.840 3.499 -1.518 1.00 34.31 H new ATOM 0 HD2 ARG A 1 2.166 3.394 -3.942 1.00 54.05 H new ATOM 0 HD3 ARG A 1 1.186 1.946 -4.051 1.00 54.05 H new ATOM 0 HE ARG A 1 -0.509 3.809 -2.867 1.00 14.35 H new ATOM 0 HH11 ARG A 1 1.426 3.644 -5.814 1.00 64.15 H new ATOM 0 HH12 ARG A 1 0.327 4.679 -6.731 1.00 64.15 H new ATOM 0 HH21 ARG A 1 -1.915 5.138 -4.051 1.00 73.14 H new ATOM 0 HH22 ARG A 1 -1.556 5.522 -5.738 1.00 73.14 H new ATOM 25 N TRP A 2 3.429 -2.023 -2.465 1.00 52.51 N ATOM 26 CA TRP A 2 4.522 -2.985 -2.396 1.00 24.20 C ATOM 27 C TRP A 2 5.400 -2.902 -3.640 1.00 60.30 C ATOM 28 O TRP A 2 5.050 -3.433 -4.694 1.00 41.12 O ATOM 29 CB TRP A 2 3.972 -4.403 -2.239 1.00 34.41 C ATOM 30 CG TRP A 2 4.655 -5.190 -1.162 1.00 21.23 C ATOM 31 CD1 TRP A 2 6.001 -5.350 -0.992 1.00 73.10 C ATOM 32 CD2 TRP A 2 4.025 -5.925 -0.107 1.00 24.42 C ATOM 33 NE1 TRP A 2 6.246 -6.141 0.105 1.00 55.41 N ATOM 34 CE2 TRP A 2 5.050 -6.506 0.666 1.00 44.41 C ATOM 35 CE3 TRP A 2 2.696 -6.148 0.262 1.00 60.35 C ATOM 36 CZ2 TRP A 2 4.785 -7.294 1.782 1.00 31.13 C ATOM 37 CZ3 TRP A 2 2.434 -6.931 1.370 1.00 62.34 C ATOM 38 CH2 TRP A 2 3.474 -7.496 2.120 1.00 3.10 C ATOM 0 H TRP A 2 2.531 -2.424 -2.735 1.00 52.51 H new ATOM 0 HA TRP A 2 5.132 -2.741 -1.526 1.00 24.20 H new ATOM 0 HB2 TRP A 2 2.906 -4.349 -2.019 1.00 34.41 H new ATOM 0 HB3 TRP A 2 4.075 -4.932 -3.186 1.00 34.41 H new ATOM 0 HD1 TRP A 2 6.761 -4.918 -1.626 1.00 73.10 H new ATOM 0 HE1 TRP A 2 7.168 -6.412 0.446 1.00 55.41 H new ATOM 0 HE3 TRP A 2 1.887 -5.716 -0.309 1.00 60.35 H new ATOM 0 HZ2 TRP A 2 5.585 -7.731 2.361 1.00 31.13 H new ATOM 0 HZ3 TRP A 2 1.410 -7.111 1.663 1.00 62.34 H new ATOM 0 HH2 TRP A 2 3.237 -8.103 2.981 1.00 3.10 H new ATOM 49 N SER A 3 6.541 -2.234 -3.510 1.00 45.34 N ATOM 50 CA SER A 3 7.468 -2.079 -4.626 1.00 54.21 C ATOM 51 C SER A 3 8.494 -3.207 -4.640 1.00 45.04 C ATOM 52 O SER A 3 9.579 -3.081 -4.071 1.00 11.03 O ATOM 53 CB SER A 3 8.179 -0.727 -4.542 1.00 22.13 C ATOM 54 OG SER A 3 7.252 0.326 -4.341 1.00 22.31 O ATOM 0 H SER A 3 6.846 -1.791 -2.643 1.00 45.34 H new ATOM 0 HA SER A 3 6.894 -2.122 -5.552 1.00 54.21 H new ATOM 0 HB2 SER A 3 8.900 -0.742 -3.724 1.00 22.13 H new ATOM 0 HB3 SER A 3 8.741 -0.551 -5.459 1.00 22.13 H new ATOM 0 HG SER A 3 7.732 1.179 -4.289 1.00 22.31 H new ATOM 60 N ILE A 4 8.144 -4.309 -5.295 1.00 44.22 N ATOM 61 CA ILE A 4 9.035 -5.459 -5.385 1.00 61.10 C ATOM 62 C ILE A 4 9.415 -5.748 -6.833 1.00 61.33 C ATOM 63 O ILE A 4 8.703 -6.457 -7.545 1.00 34.44 O ATOM 64 CB ILE A 4 8.392 -6.718 -4.774 1.00 4.05 C ATOM 65 CG1 ILE A 4 6.974 -6.908 -5.316 1.00 65.12 C ATOM 66 CG2 ILE A 4 8.376 -6.620 -3.255 1.00 53.04 C ATOM 67 CD1 ILE A 4 5.913 -6.222 -4.486 1.00 34.25 C ATOM 0 H ILE A 4 7.250 -4.430 -5.771 1.00 44.22 H new ATOM 0 HA ILE A 4 9.932 -5.208 -4.820 1.00 61.10 H new ATOM 0 HB ILE A 4 8.988 -7.586 -5.057 1.00 4.05 H new ATOM 0 HG12 ILE A 4 6.929 -6.526 -6.336 1.00 65.12 H new ATOM 0 HG13 ILE A 4 6.752 -7.974 -5.365 1.00 65.12 H new ATOM 0 HG21 ILE A 4 7.919 -7.517 -2.837 1.00 53.04 H new ATOM 0 HG22 ILE A 4 9.397 -6.528 -2.886 1.00 53.04 H new ATOM 0 HG23 ILE A 4 7.801 -5.745 -2.953 1.00 53.04 H new ATOM 0 HD11 ILE A 4 4.933 -6.399 -4.929 1.00 34.25 H new ATOM 0 HD12 ILE A 4 5.930 -6.621 -3.472 1.00 34.25 H new ATOM 0 HD13 ILE A 4 6.110 -5.150 -4.458 1.00 34.25 H new ATOM 79 N THR A 5 10.545 -5.196 -7.265 1.00 13.33 N ATOM 80 CA THR A 5 11.021 -5.394 -8.628 1.00 32.32 C ATOM 81 C THR A 5 11.130 -6.878 -8.961 1.00 42.22 C ATOM 82 O THR A 5 10.287 -7.430 -9.668 1.00 74.32 O ATOM 83 CB THR A 5 12.392 -4.728 -8.846 1.00 63.15 C ATOM 84 OG1 THR A 5 13.135 -5.449 -9.836 1.00 53.24 O ATOM 85 CG2 THR A 5 13.183 -4.679 -7.548 1.00 64.10 C ATOM 0 H THR A 5 11.148 -4.608 -6.690 1.00 13.33 H new ATOM 0 HA THR A 5 10.290 -4.928 -9.290 1.00 32.32 H new ATOM 0 HB THR A 5 12.224 -3.707 -9.189 1.00 63.15 H new ATOM 0 HG1 THR A 5 14.005 -5.018 -9.970 1.00 53.24 H new ATOM 0 HG21 THR A 5 14.148 -4.204 -7.727 1.00 64.10 H new ATOM 0 HG22 THR A 5 12.629 -4.105 -6.806 1.00 64.10 H new ATOM 0 HG23 THR A 5 13.340 -5.693 -7.179 1.00 64.10 H new ATOM 93 N THR A 6 12.175 -7.520 -8.448 1.00 10.35 N ATOM 94 CA THR A 6 12.395 -8.940 -8.691 1.00 51.32 C ATOM 95 C THR A 6 12.174 -9.756 -7.423 1.00 55.00 C ATOM 96 O THR A 6 11.751 -10.911 -7.483 1.00 63.22 O ATOM 97 CB THR A 6 13.818 -9.206 -9.217 1.00 50.44 C ATOM 98 OG1 THR A 6 13.834 -9.129 -10.647 1.00 51.12 O ATOM 99 CG2 THR A 6 14.313 -10.573 -8.772 1.00 73.52 C ATOM 0 H THR A 6 12.883 -7.078 -7.861 1.00 10.35 H new ATOM 0 HA THR A 6 11.672 -9.246 -9.447 1.00 51.32 H new ATOM 0 HB THR A 6 14.482 -8.446 -8.805 1.00 50.44 H new ATOM 0 HG1 THR A 6 14.742 -9.298 -10.974 1.00 51.12 H new ATOM 0 HG21 THR A 6 15.320 -10.738 -9.156 1.00 73.52 H new ATOM 0 HG22 THR A 6 14.328 -10.618 -7.683 1.00 73.52 H new ATOM 0 HG23 THR A 6 13.647 -11.345 -9.158 1.00 73.52 H new ATOM 107 N ILE A 7 12.460 -9.149 -6.277 1.00 2.45 N ATOM 108 CA ILE A 7 12.290 -9.820 -4.994 1.00 1.32 C ATOM 109 C ILE A 7 10.894 -10.421 -4.869 1.00 3.35 C ATOM 110 O ILE A 7 10.671 -11.342 -4.082 1.00 44.13 O ATOM 111 CB ILE A 7 12.529 -8.855 -3.818 1.00 12.44 C ATOM 112 CG1 ILE A 7 13.025 -9.623 -2.591 1.00 60.43 C ATOM 113 CG2 ILE A 7 11.253 -8.092 -3.491 1.00 64.00 C ATOM 114 CD1 ILE A 7 13.665 -8.741 -1.543 1.00 43.50 C ATOM 0 H ILE A 7 12.811 -8.193 -6.210 1.00 2.45 H new ATOM 0 HA ILE A 7 13.031 -10.618 -4.954 1.00 1.32 H new ATOM 0 HB ILE A 7 13.296 -8.136 -4.108 1.00 12.44 H new ATOM 0 HG12 ILE A 7 12.186 -10.156 -2.143 1.00 60.43 H new ATOM 0 HG13 ILE A 7 13.746 -10.375 -2.911 1.00 60.43 H new ATOM 0 HG21 ILE A 7 11.438 -7.414 -2.658 1.00 64.00 H new ATOM 0 HG22 ILE A 7 10.939 -7.518 -4.363 1.00 64.00 H new ATOM 0 HG23 ILE A 7 10.468 -8.797 -3.218 1.00 64.00 H new ATOM 0 HD11 ILE A 7 13.992 -9.353 -0.703 1.00 43.50 H new ATOM 0 HD12 ILE A 7 14.524 -8.228 -1.975 1.00 43.50 H new ATOM 0 HD13 ILE A 7 12.940 -8.005 -1.195 1.00 43.50 H new ATOM 126 N HIS A 8 9.957 -9.894 -5.650 1.00 71.23 N ATOM 127 CA HIS A 8 8.582 -10.380 -5.629 1.00 31.40 C ATOM 128 C HIS A 8 8.544 -11.905 -5.661 1.00 23.41 C ATOM 129 O HIS A 8 7.626 -12.524 -5.125 1.00 61.30 O ATOM 130 CB HIS A 8 7.800 -9.814 -6.815 1.00 20.52 C ATOM 131 CG HIS A 8 6.324 -10.051 -6.727 1.00 33.23 C ATOM 132 ND1 HIS A 8 5.449 -9.733 -7.744 1.00 35.23 N ATOM 133 CD2 HIS A 8 5.570 -10.580 -5.735 1.00 15.12 C ATOM 134 CE1 HIS A 8 4.220 -10.054 -7.381 1.00 33.55 C ATOM 135 NE2 HIS A 8 4.266 -10.571 -6.166 1.00 13.34 N ATOM 0 H HIS A 8 10.125 -9.130 -6.305 1.00 71.23 H new ATOM 0 HA HIS A 8 8.118 -10.042 -4.703 1.00 31.40 H new ATOM 0 HB2 HIS A 8 7.984 -8.742 -6.883 1.00 20.52 H new ATOM 0 HB3 HIS A 8 8.177 -10.261 -7.735 1.00 20.52 H new ATOM 0 HD1 HIS A 8 5.710 -9.315 -8.637 1.00 35.23 H new ATOM 0 HD2 HIS A 8 5.927 -10.942 -4.782 1.00 15.12 H new ATOM 0 HE1 HIS A 8 3.329 -9.917 -7.976 1.00 33.55 H new ATOM 143 N ASN A 9 9.548 -12.504 -6.294 1.00 21.14 N ATOM 144 CA ASN A 9 9.629 -13.957 -6.397 1.00 12.35 C ATOM 145 C ASN A 9 9.865 -14.587 -5.027 1.00 50.23 C ATOM 146 O ASN A 9 9.199 -15.553 -4.653 1.00 62.21 O ATOM 147 CB ASN A 9 10.751 -14.359 -7.356 1.00 75.20 C ATOM 148 CG ASN A 9 10.347 -14.213 -8.811 1.00 5.24 C ATOM 149 OD1 ASN A 9 10.128 -13.103 -9.297 1.00 21.32 O ATOM 150 ND2 ASN A 9 10.248 -15.336 -9.513 1.00 11.43 N ATOM 0 H ASN A 9 10.316 -12.006 -6.743 1.00 21.14 H new ATOM 0 HA ASN A 9 8.679 -14.323 -6.787 1.00 12.35 H new ATOM 0 HB2 ASN A 9 11.629 -13.743 -7.162 1.00 75.20 H new ATOM 0 HB3 ASN A 9 11.037 -15.393 -7.163 1.00 75.20 H new ATOM 0 HD21 ASN A 9 9.981 -15.301 -10.497 1.00 11.43 H new ATOM 0 HD22 ASN A 9 10.439 -16.234 -9.068 1.00 11.43 H new ATOM 157 N LEU A 10 10.816 -14.033 -4.284 1.00 23.03 N ATOM 158 CA LEU A 10 11.141 -14.540 -2.955 1.00 12.33 C ATOM 159 C LEU A 10 9.980 -14.321 -1.990 1.00 53.20 C ATOM 160 O LEU A 10 9.946 -14.896 -0.902 1.00 1.32 O ATOM 161 CB LEU A 10 12.399 -13.855 -2.419 1.00 45.25 C ATOM 162 CG LEU A 10 12.674 -14.028 -0.925 1.00 61.13 C ATOM 163 CD1 LEU A 10 12.827 -15.501 -0.578 1.00 4.20 C ATOM 164 CD2 LEU A 10 13.917 -13.250 -0.518 1.00 13.03 C ATOM 0 H LEU A 10 11.376 -13.233 -4.579 1.00 23.03 H new ATOM 0 HA LEU A 10 11.325 -15.611 -3.037 1.00 12.33 H new ATOM 0 HB2 LEU A 10 13.258 -14.234 -2.972 1.00 45.25 H new ATOM 0 HB3 LEU A 10 12.327 -12.789 -2.633 1.00 45.25 H new ATOM 0 HG LEU A 10 11.824 -13.631 -0.370 1.00 61.13 H new ATOM 0 HD11 LEU A 10 13.022 -15.605 0.489 1.00 4.20 H new ATOM 0 HD12 LEU A 10 11.910 -16.032 -0.833 1.00 4.20 H new ATOM 0 HD13 LEU A 10 13.659 -15.923 -1.142 1.00 4.20 H new ATOM 0 HD21 LEU A 10 14.098 -13.385 0.548 1.00 13.03 H new ATOM 0 HD22 LEU A 10 14.776 -13.616 -1.080 1.00 13.03 H new ATOM 0 HD23 LEU A 10 13.769 -12.191 -0.730 1.00 13.03 H new ATOM 176 N PHE A 11 9.028 -13.488 -2.397 1.00 50.52 N ATOM 177 CA PHE A 11 7.864 -13.193 -1.570 1.00 32.54 C ATOM 178 C PHE A 11 6.655 -14.006 -2.023 1.00 72.51 C ATOM 179 O PHE A 11 5.885 -14.505 -1.202 1.00 11.33 O ATOM 180 CB PHE A 11 7.537 -11.700 -1.624 1.00 4.44 C ATOM 181 CG PHE A 11 8.381 -10.868 -0.700 1.00 14.01 C ATOM 182 CD1 PHE A 11 8.000 -10.671 0.618 1.00 43.12 C ATOM 183 CD2 PHE A 11 9.553 -10.283 -1.149 1.00 44.24 C ATOM 184 CE1 PHE A 11 8.774 -9.906 1.471 1.00 62.53 C ATOM 185 CE2 PHE A 11 10.331 -9.518 -0.301 1.00 44.22 C ATOM 186 CZ PHE A 11 9.941 -9.328 1.010 1.00 32.31 C ATOM 0 H PHE A 11 9.040 -13.005 -3.295 1.00 50.52 H new ATOM 0 HA PHE A 11 8.102 -13.468 -0.542 1.00 32.54 H new ATOM 0 HB2 PHE A 11 7.671 -11.344 -2.645 1.00 4.44 H new ATOM 0 HB3 PHE A 11 6.486 -11.557 -1.371 1.00 4.44 H new ATOM 0 HD1 PHE A 11 7.088 -11.120 0.983 1.00 43.12 H new ATOM 0 HD2 PHE A 11 9.863 -10.426 -2.174 1.00 44.24 H new ATOM 0 HE1 PHE A 11 8.467 -9.761 2.496 1.00 62.53 H new ATOM 0 HE2 PHE A 11 11.244 -9.069 -0.663 1.00 44.22 H new ATOM 0 HZ PHE A 11 10.547 -8.729 1.673 1.00 32.31 H new ATOM 196 N ARG A 12 6.495 -14.135 -3.336 1.00 73.31 N ATOM 197 CA ARG A 12 5.379 -14.886 -3.900 1.00 1.33 C ATOM 198 C ARG A 12 5.238 -16.244 -3.219 1.00 22.02 C ATOM 199 O ARG A 12 4.153 -16.824 -3.184 1.00 14.32 O ATOM 200 CB ARG A 12 5.573 -15.076 -5.405 1.00 42.32 C ATOM 201 CG ARG A 12 6.355 -16.328 -5.765 1.00 64.22 C ATOM 202 CD ARG A 12 6.973 -16.221 -7.151 1.00 14.42 C ATOM 203 NE ARG A 12 6.291 -17.073 -8.121 1.00 63.32 N ATOM 204 CZ ARG A 12 6.431 -18.394 -8.165 1.00 43.54 C ATOM 205 NH1 ARG A 12 7.223 -19.009 -7.298 1.00 43.13 N ATOM 206 NH2 ARG A 12 5.778 -19.101 -9.078 1.00 72.01 N ATOM 0 H ARG A 12 7.124 -13.729 -4.029 1.00 73.31 H new ATOM 0 HA ARG A 12 4.466 -14.316 -3.728 1.00 1.33 H new ATOM 0 HB2 ARG A 12 4.596 -15.117 -5.886 1.00 42.32 H new ATOM 0 HB3 ARG A 12 6.091 -14.206 -5.809 1.00 42.32 H new ATOM 0 HG2 ARG A 12 7.140 -16.492 -5.027 1.00 64.22 H new ATOM 0 HG3 ARG A 12 5.695 -17.194 -5.726 1.00 64.22 H new ATOM 0 HD2 ARG A 12 6.933 -15.185 -7.487 1.00 14.42 H new ATOM 0 HD3 ARG A 12 8.026 -16.499 -7.101 1.00 14.42 H new ATOM 0 HE ARG A 12 5.674 -16.630 -8.802 1.00 63.32 H new ATOM 0 HH11 ARG A 12 7.727 -18.468 -6.595 1.00 43.13 H new ATOM 0 HH12 ARG A 12 7.329 -20.023 -7.334 1.00 43.13 H new ATOM 0 HH21 ARG A 12 5.168 -18.631 -9.747 1.00 72.01 H new ATOM 0 HH22 ARG A 12 5.886 -20.115 -9.111 1.00 72.01 H new ATOM 220 N LYS A 13 6.343 -16.747 -2.679 1.00 43.21 N ATOM 221 CA LYS A 13 6.345 -18.036 -1.998 1.00 73.23 C ATOM 222 C LYS A 13 6.482 -17.855 -0.490 1.00 13.10 C ATOM 223 O LYS A 13 5.842 -18.561 0.291 1.00 0.31 O ATOM 224 CB LYS A 13 7.485 -18.912 -2.523 1.00 74.00 C ATOM 225 CG LYS A 13 7.218 -20.401 -2.390 1.00 70.44 C ATOM 226 CD LYS A 13 8.481 -21.164 -2.028 1.00 2.03 C ATOM 227 CE LYS A 13 8.202 -22.248 -0.998 1.00 13.22 C ATOM 228 NZ LYS A 13 9.190 -23.359 -1.080 1.00 11.23 N ATOM 0 H LYS A 13 7.250 -16.281 -2.700 1.00 43.21 H new ATOM 0 HA LYS A 13 5.394 -18.527 -2.202 1.00 73.23 H new ATOM 0 HB2 LYS A 13 7.660 -18.675 -3.572 1.00 74.00 H new ATOM 0 HB3 LYS A 13 8.399 -18.666 -1.983 1.00 74.00 H new ATOM 0 HG2 LYS A 13 6.459 -20.569 -1.626 1.00 70.44 H new ATOM 0 HG3 LYS A 13 6.816 -20.785 -3.328 1.00 70.44 H new ATOM 0 HD2 LYS A 13 8.905 -21.614 -2.926 1.00 2.03 H new ATOM 0 HD3 LYS A 13 9.226 -20.471 -1.636 1.00 2.03 H new ATOM 0 HE2 LYS A 13 8.226 -21.814 0.002 1.00 13.22 H new ATOM 0 HE3 LYS A 13 7.198 -22.643 -1.150 1.00 13.22 H new ATOM 0 HZ1 LYS A 13 8.965 -24.077 -0.362 1.00 11.23 H new ATOM 0 HZ2 LYS A 13 9.150 -23.790 -2.026 1.00 11.23 H new ATOM 0 HZ3 LYS A 13 10.146 -22.987 -0.910 1.00 11.23 H new ATOM 242 N LEU A 14 7.318 -16.905 -0.087 1.00 12.25 N ATOM 243 CA LEU A 14 7.537 -16.629 1.329 1.00 25.41 C ATOM 244 C LEU A 14 6.269 -16.089 1.982 1.00 62.10 C ATOM 245 O LEU A 14 5.835 -16.583 3.023 1.00 14.43 O ATOM 246 CB LEU A 14 8.681 -15.628 1.503 1.00 54.12 C ATOM 247 CG LEU A 14 8.894 -15.091 2.919 1.00 74.33 C ATOM 248 CD1 LEU A 14 7.953 -13.929 3.196 1.00 44.41 C ATOM 249 CD2 LEU A 14 8.693 -16.198 3.944 1.00 3.20 C ATOM 0 H LEU A 14 7.855 -16.313 -0.720 1.00 12.25 H new ATOM 0 HA LEU A 14 7.804 -17.565 1.819 1.00 25.41 H new ATOM 0 HB2 LEU A 14 9.605 -16.102 1.173 1.00 54.12 H new ATOM 0 HB3 LEU A 14 8.502 -14.783 0.839 1.00 54.12 H new ATOM 0 HG LEU A 14 9.919 -14.729 3.000 1.00 74.33 H new ATOM 0 HD11 LEU A 14 8.119 -13.560 4.208 1.00 44.41 H new ATOM 0 HD12 LEU A 14 8.144 -13.128 2.482 1.00 44.41 H new ATOM 0 HD13 LEU A 14 6.921 -14.265 3.097 1.00 44.41 H new ATOM 0 HD21 LEU A 14 8.848 -15.799 4.946 1.00 3.20 H new ATOM 0 HD22 LEU A 14 7.679 -16.589 3.863 1.00 3.20 H new ATOM 0 HD23 LEU A 14 9.408 -17.000 3.758 1.00 3.20 H new ATOM 261 N THR A 15 5.677 -15.073 1.362 1.00 3.20 N ATOM 262 CA THR A 15 4.458 -14.466 1.882 1.00 44.05 C ATOM 263 C THR A 15 3.246 -14.867 1.048 1.00 4.34 C ATOM 264 O THR A 15 2.243 -14.154 1.011 1.00 32.02 O ATOM 265 CB THR A 15 4.563 -12.929 1.909 1.00 62.45 C ATOM 266 OG1 THR A 15 3.387 -12.369 2.502 1.00 52.52 O ATOM 267 CG2 THR A 15 4.743 -12.374 0.504 1.00 73.54 C ATOM 0 H THR A 15 6.022 -14.653 0.499 1.00 3.20 H new ATOM 0 HA THR A 15 4.332 -14.832 2.901 1.00 44.05 H new ATOM 0 HB THR A 15 5.435 -12.656 2.504 1.00 62.45 H new ATOM 0 HG1 THR A 15 2.592 -12.751 2.075 1.00 52.52 H new ATOM 0 HG21 THR A 15 4.815 -11.287 0.548 1.00 73.54 H new ATOM 0 HG22 THR A 15 5.655 -12.780 0.066 1.00 73.54 H new ATOM 0 HG23 THR A 15 3.888 -12.656 -0.111 1.00 73.54 H new ATOM 275 N HIS A 16 3.345 -16.012 0.381 1.00 23.10 N ATOM 276 CA HIS A 16 2.255 -16.509 -0.451 1.00 42.54 C ATOM 277 C HIS A 16 0.941 -16.517 0.323 1.00 32.52 C ATOM 278 O HIS A 16 -0.136 -16.405 -0.262 1.00 74.11 O ATOM 279 CB HIS A 16 2.572 -17.916 -0.957 1.00 61.14 C ATOM 280 CG HIS A 16 2.376 -18.982 0.076 1.00 73.41 C ATOM 281 ND1 HIS A 16 1.505 -20.039 -0.089 1.00 13.42 N ATOM 282 CD2 HIS A 16 2.945 -19.152 1.292 1.00 63.41 C ATOM 283 CE1 HIS A 16 1.546 -20.811 0.982 1.00 72.30 C ATOM 284 NE2 HIS A 16 2.413 -20.296 1.835 1.00 53.22 N ATOM 0 H HIS A 16 4.169 -16.613 0.400 1.00 23.10 H new ATOM 0 HA HIS A 16 2.149 -15.840 -1.305 1.00 42.54 H new ATOM 0 HB2 HIS A 16 1.940 -18.135 -1.817 1.00 61.14 H new ATOM 0 HB3 HIS A 16 3.605 -17.944 -1.305 1.00 61.14 H new ATOM 0 HD1 HIS A 16 0.921 -20.199 -0.910 1.00 13.42 H new ATOM 0 HD2 HIS A 16 3.681 -18.508 1.750 1.00 63.41 H new ATOM 0 HE1 HIS A 16 0.968 -21.711 1.134 1.00 72.30 H new ATOM 292 N ARG A 17 1.038 -16.653 1.642 1.00 55.42 N ATOM 293 CA ARG A 17 -0.144 -16.678 2.496 1.00 62.32 C ATOM 294 C ARG A 17 -0.891 -15.350 2.430 1.00 53.31 C ATOM 295 O ARG A 17 -2.107 -15.299 2.622 1.00 0.21 O ATOM 296 CB ARG A 17 0.253 -16.981 3.942 1.00 73.41 C ATOM 297 CG ARG A 17 0.586 -18.444 4.188 1.00 3.32 C ATOM 298 CD ARG A 17 1.997 -18.609 4.732 1.00 72.40 C ATOM 299 NE ARG A 17 2.038 -18.501 6.188 1.00 64.22 N ATOM 300 CZ ARG A 17 3.120 -18.763 6.914 1.00 73.04 C ATOM 301 NH1 ARG A 17 4.243 -19.146 6.322 1.00 53.23 N ATOM 302 NH2 ARG A 17 3.079 -18.642 8.234 1.00 2.53 N ATOM 0 H ARG A 17 1.922 -16.747 2.142 1.00 55.42 H new ATOM 0 HA ARG A 17 -0.806 -17.465 2.135 1.00 62.32 H new ATOM 0 HB2 ARG A 17 1.116 -16.371 4.208 1.00 73.41 H new ATOM 0 HB3 ARG A 17 -0.562 -16.686 4.603 1.00 73.41 H new ATOM 0 HG2 ARG A 17 -0.129 -18.868 4.893 1.00 3.32 H new ATOM 0 HG3 ARG A 17 0.486 -19.003 3.258 1.00 3.32 H new ATOM 0 HD2 ARG A 17 2.391 -19.579 4.429 1.00 72.40 H new ATOM 0 HD3 ARG A 17 2.646 -17.850 4.294 1.00 72.40 H new ATOM 0 HE ARG A 17 1.190 -18.209 6.674 1.00 64.22 H new ATOM 0 HH11 ARG A 17 4.278 -19.240 5.307 1.00 53.23 H new ATOM 0 HH12 ARG A 17 5.072 -19.346 6.882 1.00 53.23 H new ATOM 0 HH21 ARG A 17 2.217 -18.348 8.693 1.00 2.53 H new ATOM 0 HH22 ARG A 17 3.910 -18.843 8.791 1.00 2.53 H new ATOM 316 N LEU A 18 -0.157 -14.277 2.158 1.00 51.33 N ATOM 317 CA LEU A 18 -0.750 -12.947 2.067 1.00 41.12 C ATOM 318 C LEU A 18 -0.857 -12.497 0.613 1.00 13.23 C ATOM 319 O LEU A 18 -1.832 -11.855 0.222 1.00 73.14 O ATOM 320 CB LEU A 18 0.082 -11.941 2.864 1.00 13.41 C ATOM 321 CG LEU A 18 0.007 -10.487 2.396 1.00 54.04 C ATOM 322 CD1 LEU A 18 -1.426 -9.981 2.454 1.00 52.30 C ATOM 323 CD2 LEU A 18 0.920 -9.608 3.237 1.00 13.53 C ATOM 0 H LEU A 18 0.850 -14.302 1.997 1.00 51.33 H new ATOM 0 HA LEU A 18 -1.754 -12.994 2.488 1.00 41.12 H new ATOM 0 HB2 LEU A 18 -0.235 -11.983 3.906 1.00 13.41 H new ATOM 0 HB3 LEU A 18 1.125 -12.258 2.834 1.00 13.41 H new ATOM 0 HG LEU A 18 0.345 -10.441 1.361 1.00 54.04 H new ATOM 0 HD11 LEU A 18 -1.460 -8.945 2.117 1.00 52.30 H new ATOM 0 HD12 LEU A 18 -2.055 -10.593 1.807 1.00 52.30 H new ATOM 0 HD13 LEU A 18 -1.792 -10.042 3.479 1.00 52.30 H new ATOM 0 HD21 LEU A 18 0.854 -8.577 2.890 1.00 13.53 H new ATOM 0 HD22 LEU A 18 0.613 -9.659 4.282 1.00 13.53 H new ATOM 0 HD23 LEU A 18 1.948 -9.957 3.143 1.00 13.53 H new ATOM 335 N PHE A 19 0.150 -12.839 -0.183 1.00 23.23 N ATOM 336 CA PHE A 19 0.169 -12.471 -1.594 1.00 32.53 C ATOM 337 C PHE A 19 -0.378 -13.604 -2.458 1.00 64.01 C ATOM 338 O PHE A 19 -0.055 -13.707 -3.642 1.00 24.24 O ATOM 339 CB PHE A 19 1.592 -12.121 -2.033 1.00 1.14 C ATOM 340 CG PHE A 19 1.781 -10.664 -2.345 1.00 3.01 C ATOM 341 CD1 PHE A 19 1.272 -9.689 -1.502 1.00 23.31 C ATOM 342 CD2 PHE A 19 2.468 -10.269 -3.482 1.00 31.22 C ATOM 343 CE1 PHE A 19 1.445 -8.348 -1.786 1.00 50.32 C ATOM 344 CE2 PHE A 19 2.644 -8.929 -3.771 1.00 21.20 C ATOM 345 CZ PHE A 19 2.131 -7.967 -2.923 1.00 30.31 C ATOM 0 H PHE A 19 0.964 -13.371 0.125 1.00 23.23 H new ATOM 0 HA PHE A 19 -0.469 -11.597 -1.725 1.00 32.53 H new ATOM 0 HB2 PHE A 19 2.288 -12.409 -1.245 1.00 1.14 H new ATOM 0 HB3 PHE A 19 1.847 -12.709 -2.914 1.00 1.14 H new ATOM 0 HD1 PHE A 19 0.734 -9.981 -0.612 1.00 23.31 H new ATOM 0 HD2 PHE A 19 2.870 -11.017 -4.150 1.00 31.22 H new ATOM 0 HE1 PHE A 19 1.044 -7.598 -1.120 1.00 50.32 H new ATOM 0 HE2 PHE A 19 3.182 -8.634 -4.660 1.00 21.20 H new ATOM 0 HZ PHE A 19 2.266 -6.919 -3.148 1.00 30.31 H new ATOM 355 N ARG A 20 -1.207 -14.452 -1.857 1.00 44.45 N ATOM 356 CA ARG A 20 -1.797 -15.578 -2.571 1.00 3.22 C ATOM 357 C ARG A 20 -2.461 -15.114 -3.864 1.00 60.40 C ATOM 358 O ARG A 20 -2.506 -15.852 -4.849 1.00 13.31 O ATOM 359 CB ARG A 20 -2.821 -16.290 -1.685 1.00 52.53 C ATOM 360 CG ARG A 20 -4.123 -15.522 -1.522 1.00 3.22 C ATOM 361 CD ARG A 20 -4.870 -15.952 -0.269 1.00 4.21 C ATOM 362 NE ARG A 20 -6.084 -16.699 -0.585 1.00 52.30 N ATOM 363 CZ ARG A 20 -7.182 -16.140 -1.083 1.00 21.14 C ATOM 364 NH1 ARG A 20 -7.217 -14.836 -1.320 1.00 20.11 N ATOM 365 NH2 ARG A 20 -8.247 -16.886 -1.344 1.00 74.43 N ATOM 0 H ARG A 20 -1.485 -14.381 -0.878 1.00 44.45 H new ATOM 0 HA ARG A 20 -0.998 -16.275 -2.824 1.00 3.22 H new ATOM 0 HB2 ARG A 20 -3.038 -17.270 -2.110 1.00 52.53 H new ATOM 0 HB3 ARG A 20 -2.383 -16.459 -0.701 1.00 52.53 H new ATOM 0 HG2 ARG A 20 -3.913 -14.454 -1.473 1.00 3.22 H new ATOM 0 HG3 ARG A 20 -4.754 -15.683 -2.396 1.00 3.22 H new ATOM 0 HD2 ARG A 20 -4.216 -16.567 0.349 1.00 4.21 H new ATOM 0 HD3 ARG A 20 -5.129 -15.071 0.319 1.00 4.21 H new ATOM 0 HE ARG A 20 -6.090 -17.705 -0.414 1.00 52.30 H new ATOM 0 HH11 ARG A 20 -6.400 -14.259 -1.120 1.00 20.11 H new ATOM 0 HH12 ARG A 20 -8.061 -14.410 -1.702 1.00 20.11 H new ATOM 0 HH21 ARG A 20 -8.224 -17.889 -1.162 1.00 74.43 H new ATOM 0 HH22 ARG A 20 -9.089 -16.456 -1.726 1.00 74.43 H new ATOM 379 N ARG A 21 -2.975 -13.889 -3.853 1.00 33.02 N ATOM 380 CA ARG A 21 -3.639 -13.328 -5.024 1.00 24.23 C ATOM 381 C ARG A 21 -2.617 -12.881 -6.065 1.00 40.12 C ATOM 382 O ARG A 21 -2.955 -12.671 -7.230 1.00 60.22 O ATOM 383 CB ARG A 21 -4.521 -12.146 -4.619 1.00 11.01 C ATOM 384 CG ARG A 21 -5.799 -12.556 -3.905 1.00 61.03 C ATOM 385 CD ARG A 21 -6.565 -11.346 -3.395 1.00 52.42 C ATOM 386 NE ARG A 21 -7.863 -11.715 -2.837 1.00 10.13 N ATOM 387 CZ ARG A 21 -8.892 -12.118 -3.573 1.00 72.34 C ATOM 388 NH1 ARG A 21 -8.775 -12.204 -4.891 1.00 71.32 N ATOM 389 NH2 ARG A 21 -10.041 -12.437 -2.992 1.00 34.33 N ATOM 0 H ARG A 21 -2.945 -13.266 -3.046 1.00 33.02 H new ATOM 0 HA ARG A 21 -4.265 -14.105 -5.464 1.00 24.23 H new ATOM 0 HB2 ARG A 21 -3.949 -11.482 -3.970 1.00 11.01 H new ATOM 0 HB3 ARG A 21 -4.780 -11.575 -5.510 1.00 11.01 H new ATOM 0 HG2 ARG A 21 -6.430 -13.127 -4.586 1.00 61.03 H new ATOM 0 HG3 ARG A 21 -5.556 -13.213 -3.070 1.00 61.03 H new ATOM 0 HD2 ARG A 21 -5.974 -10.838 -2.633 1.00 52.42 H new ATOM 0 HD3 ARG A 21 -6.709 -10.638 -4.211 1.00 52.42 H new ATOM 0 HE ARG A 21 -7.986 -11.660 -1.826 1.00 10.13 H new ATOM 0 HH11 ARG A 21 -7.893 -11.960 -5.342 1.00 71.32 H new ATOM 0 HH12 ARG A 21 -9.567 -12.514 -5.454 1.00 71.32 H new ATOM 0 HH21 ARG A 21 -10.135 -12.373 -1.978 1.00 34.33 H new ATOM 0 HH22 ARG A 21 -10.831 -12.746 -3.559 1.00 34.33 H new TER 403 ARG A 21