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+ -173:sc= 0 (180deg=-0.0503) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.62 K(o=-1.6,f=-2.9!) USER MOD Single : A 9 ASN : amide:sc= 0.155 X(o=0.16,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 170:sc= -0.821 USER MOD Single : A 16 HIS : no HE2:sc= -0.391 K(o=-0.39,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.132 -0.459 -0.936 1.00 12.34 N ATOM 2 CA ARG A 1 2.169 -0.226 -1.933 1.00 25.21 C ATOM 3 C ARG A 1 3.357 -1.158 -1.709 1.00 42.30 C ATOM 4 O ARG A 1 4.149 -0.960 -0.787 1.00 54.42 O ATOM 5 CB ARG A 1 2.634 1.231 -1.886 1.00 63.51 C ATOM 6 CG ARG A 1 1.621 2.212 -2.451 1.00 75.25 C ATOM 7 CD ARG A 1 2.080 3.651 -2.276 1.00 21.31 C ATOM 8 NE ARG A 1 2.005 4.405 -3.524 1.00 0.40 N ATOM 9 CZ ARG A 1 0.873 4.889 -4.024 1.00 21.34 C ATOM 10 NH1 ARG A 1 -0.273 4.697 -3.384 1.00 44.43 N ATOM 11 NH2 ARG A 1 0.886 5.566 -5.165 1.00 32.52 N ATOM 0 H1 ARG A 1 0.288 0.099 -1.176 1.00 12.34 H new ATOM 0 H2 ARG A 1 0.886 -1.469 -0.920 1.00 12.34 H new ATOM 0 H3 ARG A 1 1.481 -0.173 0.001 1.00 12.34 H new ATOM 0 HA ARG A 1 1.746 -0.433 -2.916 1.00 25.21 H new ATOM 0 HB2 ARG A 1 2.851 1.501 -0.853 1.00 63.51 H new ATOM 0 HB3 ARG A 1 3.567 1.324 -2.442 1.00 63.51 H new ATOM 0 HG2 ARG A 1 1.464 2.005 -3.510 1.00 75.25 H new ATOM 0 HG3 ARG A 1 0.661 2.072 -1.954 1.00 75.25 H new ATOM 0 HD2 ARG A 1 1.464 4.139 -1.520 1.00 21.31 H new ATOM 0 HD3 ARG A 1 3.106 3.662 -1.907 1.00 21.31 H new ATOM 0 HE ARG A 1 2.869 4.569 -4.040 1.00 0.40 H new ATOM 0 HH11 ARG A 1 -0.286 4.177 -2.507 1.00 44.43 H new ATOM 0 HH12 ARG A 1 -1.141 5.069 -3.769 1.00 44.43 H new ATOM 0 HH21 ARG A 1 1.766 5.715 -5.659 1.00 32.52 H new ATOM 0 HH22 ARG A 1 0.016 5.937 -5.548 1.00 32.52 H new ATOM 25 N TRP A 2 3.474 -2.173 -2.557 1.00 40.34 N ATOM 26 CA TRP A 2 4.565 -3.135 -2.452 1.00 32.23 C ATOM 27 C TRP A 2 5.461 -3.080 -3.684 1.00 74.23 C ATOM 28 O TRP A 2 5.125 -3.632 -4.732 1.00 72.01 O ATOM 29 CB TRP A 2 4.009 -4.549 -2.272 1.00 42.14 C ATOM 30 CG TRP A 2 4.683 -5.317 -1.176 1.00 33.13 C ATOM 31 CD1 TRP A 2 6.027 -5.468 -0.987 1.00 11.23 C ATOM 32 CD2 TRP A 2 4.043 -6.041 -0.119 1.00 2.23 C ATOM 33 NE1 TRP A 2 6.261 -6.242 0.124 1.00 5.33 N ATOM 34 CE2 TRP A 2 5.061 -6.605 0.675 1.00 1.00 C ATOM 35 CE3 TRP A 2 2.710 -6.265 0.236 1.00 63.33 C ATOM 36 CZ2 TRP A 2 4.785 -7.379 1.799 1.00 62.21 C ATOM 37 CZ3 TRP A 2 2.438 -7.034 1.351 1.00 22.23 C ATOM 38 CH2 TRP A 2 3.471 -7.583 2.123 1.00 43.14 C ATOM 0 H TRP A 2 2.827 -2.351 -3.325 1.00 40.34 H new ATOM 0 HA TRP A 2 5.164 -2.874 -1.580 1.00 32.23 H new ATOM 0 HB2 TRP A 2 2.942 -4.488 -2.060 1.00 42.14 H new ATOM 0 HB3 TRP A 2 4.117 -5.096 -3.209 1.00 42.14 H new ATOM 0 HD1 TRP A 2 6.793 -5.042 -1.618 1.00 11.23 H new ATOM 0 HE1 TRP A 2 7.180 -6.504 0.481 1.00 5.33 H new ATOM 0 HE3 TRP A 2 1.907 -5.844 -0.351 1.00 63.33 H new ATOM 0 HZ2 TRP A 2 5.580 -7.803 2.394 1.00 62.21 H new ATOM 0 HZ3 TRP A 2 1.411 -7.215 1.633 1.00 22.23 H new ATOM 0 HH2 TRP A 2 3.225 -8.178 2.990 1.00 43.14 H new ATOM 49 N SER A 3 6.602 -2.412 -3.552 1.00 13.41 N ATOM 50 CA SER A 3 7.544 -2.282 -4.657 1.00 63.00 C ATOM 51 C SER A 3 8.569 -3.412 -4.632 1.00 71.24 C ATOM 52 O SER A 3 9.645 -3.276 -4.050 1.00 21.23 O ATOM 53 CB SER A 3 8.258 -0.930 -4.591 1.00 34.21 C ATOM 54 OG SER A 3 7.394 0.078 -4.095 1.00 42.33 O ATOM 0 H SER A 3 6.897 -1.952 -2.690 1.00 13.41 H new ATOM 0 HA SER A 3 6.983 -2.343 -5.589 1.00 63.00 H new ATOM 0 HB2 SER A 3 9.136 -1.009 -3.950 1.00 34.21 H new ATOM 0 HB3 SER A 3 8.613 -0.653 -5.584 1.00 34.21 H new ATOM 0 HG SER A 3 7.873 0.932 -4.061 1.00 42.33 H new ATOM 60 N ILE A 4 8.226 -4.527 -5.269 1.00 10.00 N ATOM 61 CA ILE A 4 9.115 -5.681 -5.321 1.00 45.55 C ATOM 62 C ILE A 4 9.509 -6.006 -6.758 1.00 61.32 C ATOM 63 O ILE A 4 8.801 -6.730 -7.459 1.00 62.24 O ATOM 64 CB ILE A 4 8.464 -6.923 -4.685 1.00 45.22 C ATOM 65 CG1 ILE A 4 7.052 -7.125 -5.238 1.00 63.22 C ATOM 66 CG2 ILE A 4 8.431 -6.786 -3.170 1.00 65.23 C ATOM 67 CD1 ILE A 4 5.982 -6.418 -4.436 1.00 43.24 C ATOM 0 H ILE A 4 7.339 -4.655 -5.756 1.00 10.00 H new ATOM 0 HA ILE A 4 10.007 -5.418 -4.752 1.00 45.55 H new ATOM 0 HB ILE A 4 9.062 -7.799 -4.938 1.00 45.22 H new ATOM 0 HG12 ILE A 4 7.019 -6.767 -6.267 1.00 63.22 H new ATOM 0 HG13 ILE A 4 6.830 -8.192 -5.264 1.00 63.22 H new ATOM 0 HG21 ILE A 4 7.968 -7.672 -2.735 1.00 65.23 H new ATOM 0 HG22 ILE A 4 9.448 -6.685 -2.792 1.00 65.23 H new ATOM 0 HG23 ILE A 4 7.853 -5.903 -2.897 1.00 65.23 H new ATOM 0 HD11 ILE A 4 5.007 -6.605 -4.886 1.00 43.24 H new ATOM 0 HD12 ILE A 4 5.987 -6.792 -3.412 1.00 43.24 H new ATOM 0 HD13 ILE A 4 6.180 -5.346 -4.431 1.00 43.24 H new ATOM 79 N THR A 5 10.645 -5.468 -7.192 1.00 30.25 N ATOM 80 CA THR A 5 11.134 -5.702 -8.544 1.00 41.44 C ATOM 81 C THR A 5 11.240 -7.193 -8.841 1.00 75.12 C ATOM 82 O THR A 5 10.400 -7.759 -9.543 1.00 0.52 O ATOM 83 CB THR A 5 12.511 -5.047 -8.765 1.00 21.44 C ATOM 84 OG1 THR A 5 13.260 -5.795 -9.730 1.00 12.33 O ATOM 85 CG2 THR A 5 13.289 -4.972 -7.460 1.00 2.24 C ATOM 0 H THR A 5 11.243 -4.867 -6.626 1.00 30.25 H new ATOM 0 HA THR A 5 10.411 -5.250 -9.223 1.00 41.44 H new ATOM 0 HB THR A 5 12.352 -4.034 -9.135 1.00 21.44 H new ATOM 0 HG1 THR A 5 14.133 -5.371 -9.866 1.00 12.33 H new ATOM 0 HG21 THR A 5 14.258 -4.506 -7.640 1.00 2.24 H new ATOM 0 HG22 THR A 5 12.730 -4.379 -6.737 1.00 2.24 H new ATOM 0 HG23 THR A 5 13.438 -5.978 -7.067 1.00 2.24 H new ATOM 93 N THR A 6 12.276 -7.827 -8.302 1.00 62.41 N ATOM 94 CA THR A 6 12.492 -9.254 -8.510 1.00 14.23 C ATOM 95 C THR A 6 12.250 -10.039 -7.225 1.00 45.24 C ATOM 96 O THR A 6 11.821 -11.192 -7.263 1.00 71.25 O ATOM 97 CB THR A 6 13.920 -9.539 -9.012 1.00 35.11 C ATOM 98 OG1 THR A 6 13.953 -9.497 -10.443 1.00 1.11 O ATOM 99 CG2 THR A 6 14.402 -10.898 -8.528 1.00 72.32 C ATOM 0 H THR A 6 12.979 -7.375 -7.718 1.00 62.41 H new ATOM 0 HA THR A 6 11.778 -9.575 -9.269 1.00 14.23 H new ATOM 0 HB THR A 6 14.583 -8.772 -8.611 1.00 35.11 H new ATOM 0 HG1 THR A 6 14.864 -9.677 -10.755 1.00 1.11 H new ATOM 0 HG21 THR A 6 15.413 -11.077 -8.895 1.00 72.32 H new ATOM 0 HG22 THR A 6 14.403 -10.917 -7.438 1.00 72.32 H new ATOM 0 HG23 THR A 6 13.736 -11.675 -8.904 1.00 72.32 H new ATOM 107 N ILE A 7 12.529 -9.407 -6.090 1.00 53.12 N ATOM 108 CA ILE A 7 12.340 -10.047 -4.794 1.00 51.22 C ATOM 109 C ILE A 7 10.940 -10.640 -4.673 1.00 3.13 C ATOM 110 O ILE A 7 10.705 -11.544 -3.871 1.00 30.33 O ATOM 111 CB ILE A 7 12.567 -9.055 -3.638 1.00 50.22 C ATOM 112 CG1 ILE A 7 13.020 -9.799 -2.380 1.00 41.14 C ATOM 113 CG2 ILE A 7 11.298 -8.262 -3.363 1.00 73.51 C ATOM 114 CD1 ILE A 7 13.660 -8.901 -1.345 1.00 31.13 C ATOM 0 H ILE A 7 12.886 -8.453 -6.042 1.00 53.12 H new ATOM 0 HA ILE A 7 13.078 -10.846 -4.726 1.00 51.22 H new ATOM 0 HB ILE A 7 13.353 -8.357 -3.927 1.00 50.22 H new ATOM 0 HG12 ILE A 7 12.160 -10.299 -1.934 1.00 41.14 H new ATOM 0 HG13 ILE A 7 13.729 -10.577 -2.663 1.00 41.14 H new ATOM 0 HG21 ILE A 7 11.475 -7.565 -2.543 1.00 73.51 H new ATOM 0 HG22 ILE A 7 11.015 -7.706 -4.257 1.00 73.51 H new ATOM 0 HG23 ILE A 7 10.494 -8.945 -3.091 1.00 73.51 H new ATOM 0 HD11 ILE A 7 13.956 -9.496 -0.481 1.00 31.13 H new ATOM 0 HD12 ILE A 7 14.539 -8.421 -1.774 1.00 31.13 H new ATOM 0 HD13 ILE A 7 12.946 -8.139 -1.033 1.00 31.13 H new ATOM 126 N HIS A 8 10.014 -10.126 -5.475 1.00 52.25 N ATOM 127 CA HIS A 8 8.637 -10.606 -5.460 1.00 32.31 C ATOM 128 C HIS A 8 8.594 -12.131 -5.457 1.00 74.41 C ATOM 129 O HIS A 8 7.667 -12.735 -4.917 1.00 5.52 O ATOM 130 CB HIS A 8 7.872 -10.065 -6.668 1.00 72.10 C ATOM 131 CG HIS A 8 6.393 -10.291 -6.591 1.00 62.21 C ATOM 132 ND1 HIS A 8 5.530 -9.985 -7.622 1.00 43.50 N ATOM 133 CD2 HIS A 8 5.626 -10.799 -5.598 1.00 53.15 C ATOM 134 CE1 HIS A 8 4.296 -10.292 -7.266 1.00 72.12 C ATOM 135 NE2 HIS A 8 4.326 -10.789 -6.043 1.00 3.43 N ATOM 0 H HIS A 8 10.192 -9.377 -6.144 1.00 52.25 H new ATOM 0 HA HIS A 8 8.162 -10.244 -4.548 1.00 32.31 H new ATOM 0 HB2 HIS A 8 8.064 -8.996 -6.760 1.00 72.10 H new ATOM 0 HB3 HIS A 8 8.257 -10.537 -7.572 1.00 72.10 H new ATOM 0 HD1 HIS A 8 5.802 -9.584 -8.520 1.00 43.50 H new ATOM 0 HD2 HIS A 8 5.971 -11.147 -4.636 1.00 53.15 H new ATOM 0 HE1 HIS A 8 3.412 -10.159 -7.872 1.00 72.12 H new ATOM 143 N ASN A 9 9.602 -12.748 -6.065 1.00 74.32 N ATOM 144 CA ASN A 9 9.678 -14.203 -6.134 1.00 33.12 C ATOM 145 C ASN A 9 9.890 -14.803 -4.747 1.00 52.20 C ATOM 146 O ASN A 9 9.218 -15.762 -4.364 1.00 3.33 O ATOM 147 CB ASN A 9 10.812 -14.632 -7.066 1.00 45.12 C ATOM 148 CG ASN A 9 10.414 -14.570 -8.528 1.00 61.21 C ATOM 149 OD1 ASN A 9 10.097 -15.590 -9.140 1.00 60.22 O ATOM 150 ND2 ASN A 9 10.429 -13.369 -9.095 1.00 61.40 N ATOM 0 H ASN A 9 10.377 -12.263 -6.517 1.00 74.32 H new ATOM 0 HA ASN A 9 8.732 -14.573 -6.530 1.00 33.12 H new ATOM 0 HB2 ASN A 9 11.677 -13.990 -6.900 1.00 45.12 H new ATOM 0 HB3 ASN A 9 11.117 -15.649 -6.818 1.00 45.12 H new ATOM 0 HD21 ASN A 9 10.171 -13.265 -10.076 1.00 61.40 H new ATOM 0 HD22 ASN A 9 10.699 -12.551 -8.549 1.00 61.40 H new ATOM 157 N LEU A 10 10.827 -14.232 -3.999 1.00 1.42 N ATOM 158 CA LEU A 10 11.128 -14.709 -2.653 1.00 41.54 C ATOM 159 C LEU A 10 9.950 -14.468 -1.714 1.00 64.22 C ATOM 160 O LEU A 10 9.896 -15.021 -0.615 1.00 44.33 O ATOM 161 CB LEU A 10 12.378 -14.012 -2.112 1.00 14.13 C ATOM 162 CG LEU A 10 12.625 -14.150 -0.609 1.00 70.31 C ATOM 163 CD1 LEU A 10 12.786 -15.613 -0.227 1.00 65.42 C ATOM 164 CD2 LEU A 10 13.851 -13.350 -0.195 1.00 25.53 C ATOM 0 H LEU A 10 11.392 -13.438 -4.301 1.00 1.42 H new ATOM 0 HA LEU A 10 11.312 -15.782 -2.706 1.00 41.54 H new ATOM 0 HB2 LEU A 10 13.246 -14.405 -2.640 1.00 14.13 H new ATOM 0 HB3 LEU A 10 12.311 -12.951 -2.353 1.00 14.13 H new ATOM 0 HG LEU A 10 11.760 -13.751 -0.079 1.00 70.31 H new ATOM 0 HD11 LEU A 10 12.961 -15.692 0.846 1.00 65.42 H new ATOM 0 HD12 LEU A 10 11.879 -16.159 -0.488 1.00 65.42 H new ATOM 0 HD13 LEU A 10 13.633 -16.038 -0.765 1.00 65.42 H new ATOM 0 HD21 LEU A 10 14.012 -13.460 0.877 1.00 25.53 H new ATOM 0 HD22 LEU A 10 14.725 -13.719 -0.733 1.00 25.53 H new ATOM 0 HD23 LEU A 10 13.696 -12.298 -0.433 1.00 25.53 H new ATOM 176 N PHE A 11 9.008 -13.642 -2.155 1.00 53.12 N ATOM 177 CA PHE A 11 7.830 -13.329 -1.355 1.00 34.33 C ATOM 178 C PHE A 11 6.630 -14.157 -1.807 1.00 12.44 C ATOM 179 O PHE A 11 5.856 -14.647 -0.985 1.00 33.34 O ATOM 180 CB PHE A 11 7.501 -11.838 -1.453 1.00 22.11 C ATOM 181 CG PHE A 11 8.348 -10.978 -0.559 1.00 13.31 C ATOM 182 CD1 PHE A 11 7.989 -10.765 0.762 1.00 14.42 C ATOM 183 CD2 PHE A 11 9.502 -10.382 -1.040 1.00 4.41 C ATOM 184 CE1 PHE A 11 8.766 -9.974 1.588 1.00 55.33 C ATOM 185 CE2 PHE A 11 10.283 -9.590 -0.219 1.00 64.21 C ATOM 186 CZ PHE A 11 9.914 -9.385 1.096 1.00 51.11 C ATOM 0 H PHE A 11 9.037 -13.177 -3.062 1.00 53.12 H new ATOM 0 HA PHE A 11 8.051 -13.577 -0.317 1.00 34.33 H new ATOM 0 HB2 PHE A 11 7.630 -11.513 -2.485 1.00 22.11 H new ATOM 0 HB3 PHE A 11 6.451 -11.688 -1.200 1.00 22.11 H new ATOM 0 HD1 PHE A 11 7.091 -11.222 1.151 1.00 14.42 H new ATOM 0 HD2 PHE A 11 9.795 -10.538 -2.068 1.00 4.41 H new ATOM 0 HE1 PHE A 11 8.476 -9.817 2.616 1.00 55.33 H new ATOM 0 HE2 PHE A 11 11.181 -9.132 -0.606 1.00 64.21 H new ATOM 0 HZ PHE A 11 10.522 -8.765 1.738 1.00 51.11 H new ATOM 196 N ARG A 12 6.482 -14.306 -3.119 1.00 23.21 N ATOM 197 CA ARG A 12 5.376 -15.072 -3.681 1.00 64.00 C ATOM 198 C ARG A 12 5.226 -16.413 -2.969 1.00 1.05 C ATOM 199 O ARG A 12 4.138 -16.987 -2.925 1.00 13.21 O ATOM 200 CB ARG A 12 5.595 -15.299 -5.178 1.00 74.50 C ATOM 201 CG ARG A 12 6.387 -16.557 -5.494 1.00 24.22 C ATOM 202 CD ARG A 12 7.030 -16.480 -6.870 1.00 75.11 C ATOM 203 NE ARG A 12 6.601 -17.575 -7.736 1.00 53.03 N ATOM 204 CZ ARG A 12 5.441 -17.588 -8.384 1.00 63.44 C ATOM 205 NH1 ARG A 12 4.600 -16.571 -8.265 1.00 55.01 N ATOM 206 NH2 ARG A 12 5.122 -18.621 -9.154 1.00 41.13 N ATOM 0 H ARG A 12 7.114 -13.906 -3.813 1.00 23.21 H new ATOM 0 HA ARG A 12 4.460 -14.500 -3.537 1.00 64.00 H new ATOM 0 HB2 ARG A 12 4.626 -15.356 -5.674 1.00 74.50 H new ATOM 0 HB3 ARG A 12 6.116 -14.437 -5.595 1.00 74.50 H new ATOM 0 HG2 ARG A 12 7.159 -16.702 -4.738 1.00 24.22 H new ATOM 0 HG3 ARG A 12 5.728 -17.424 -5.447 1.00 24.22 H new ATOM 0 HD2 ARG A 12 6.776 -15.528 -7.336 1.00 75.11 H new ATOM 0 HD3 ARG A 12 8.115 -16.504 -6.765 1.00 75.11 H new ATOM 0 HE ARG A 12 7.226 -18.373 -7.850 1.00 53.03 H new ATOM 0 HH11 ARG A 12 4.842 -15.775 -7.675 1.00 55.01 H new ATOM 0 HH12 ARG A 12 3.710 -16.584 -8.764 1.00 55.01 H new ATOM 0 HH21 ARG A 12 5.767 -19.405 -9.248 1.00 41.13 H new ATOM 0 HH22 ARG A 12 4.231 -18.631 -9.651 1.00 41.13 H new ATOM 220 N LYS A 13 6.326 -16.908 -2.411 1.00 43.45 N ATOM 221 CA LYS A 13 6.319 -18.180 -1.700 1.00 75.30 C ATOM 222 C LYS A 13 6.435 -17.963 -0.195 1.00 12.12 C ATOM 223 O LYS A 13 5.799 -18.662 0.595 1.00 72.41 O ATOM 224 CB LYS A 13 7.466 -19.068 -2.188 1.00 13.10 C ATOM 225 CG LYS A 13 7.283 -19.571 -3.609 1.00 62.14 C ATOM 226 CD LYS A 13 8.614 -19.932 -4.248 1.00 52.04 C ATOM 227 CE LYS A 13 8.818 -21.438 -4.298 1.00 74.44 C ATOM 228 NZ LYS A 13 10.037 -21.808 -5.070 1.00 11.24 N ATOM 0 H LYS A 13 7.235 -16.446 -2.438 1.00 43.45 H new ATOM 0 HA LYS A 13 5.371 -18.677 -1.906 1.00 75.30 H new ATOM 0 HB2 LYS A 13 8.399 -18.508 -2.127 1.00 13.10 H new ATOM 0 HB3 LYS A 13 7.563 -19.923 -1.519 1.00 13.10 H new ATOM 0 HG2 LYS A 13 6.631 -20.445 -3.606 1.00 62.14 H new ATOM 0 HG3 LYS A 13 6.787 -18.806 -4.206 1.00 62.14 H new ATOM 0 HD2 LYS A 13 8.656 -19.524 -5.258 1.00 52.04 H new ATOM 0 HD3 LYS A 13 9.426 -19.472 -3.684 1.00 52.04 H new ATOM 0 HE2 LYS A 13 8.899 -21.827 -3.283 1.00 74.44 H new ATOM 0 HE3 LYS A 13 7.945 -21.908 -4.751 1.00 74.44 H new ATOM 0 HZ1 LYS A 13 10.140 -22.843 -5.081 1.00 11.24 H new ATOM 0 HZ2 LYS A 13 9.949 -21.459 -6.046 1.00 11.24 H new ATOM 0 HZ3 LYS A 13 10.874 -21.381 -4.623 1.00 11.24 H new ATOM 242 N LEU A 14 7.249 -16.989 0.196 1.00 2.04 N ATOM 243 CA LEU A 14 7.447 -16.678 1.608 1.00 65.11 C ATOM 244 C LEU A 14 6.157 -16.166 2.239 1.00 11.22 C ATOM 245 O LEU A 14 5.726 -16.656 3.284 1.00 41.32 O ATOM 246 CB LEU A 14 8.556 -15.637 1.770 1.00 23.02 C ATOM 247 CG LEU A 14 8.729 -15.053 3.173 1.00 55.12 C ATOM 248 CD1 LEU A 14 7.749 -13.912 3.400 1.00 50.02 C ATOM 249 CD2 LEU A 14 8.544 -16.134 4.227 1.00 20.43 C ATOM 0 H LEU A 14 7.783 -16.401 -0.444 1.00 2.04 H new ATOM 0 HA LEU A 14 7.740 -17.595 2.119 1.00 65.11 H new ATOM 0 HB2 LEU A 14 9.500 -16.091 1.468 1.00 23.02 H new ATOM 0 HB3 LEU A 14 8.361 -14.817 1.078 1.00 23.02 H new ATOM 0 HG LEU A 14 9.741 -14.659 3.260 1.00 55.12 H new ATOM 0 HD11 LEU A 14 7.886 -13.509 4.403 1.00 50.02 H new ATOM 0 HD12 LEU A 14 7.928 -13.127 2.665 1.00 50.02 H new ATOM 0 HD13 LEU A 14 6.729 -14.282 3.294 1.00 50.02 H new ATOM 0 HD21 LEU A 14 8.671 -15.700 5.219 1.00 20.43 H new ATOM 0 HD22 LEU A 14 7.544 -16.558 4.141 1.00 20.43 H new ATOM 0 HD23 LEU A 14 9.285 -16.919 4.077 1.00 20.43 H new ATOM 261 N THR A 15 5.542 -15.177 1.597 1.00 34.52 N ATOM 262 CA THR A 15 4.300 -14.599 2.095 1.00 72.34 C ATOM 263 C THR A 15 3.115 -15.014 1.230 1.00 70.03 C ATOM 264 O THR A 15 2.128 -14.285 1.120 1.00 23.40 O ATOM 265 CB THR A 15 4.375 -13.061 2.140 1.00 75.44 C ATOM 266 OG1 THR A 15 3.256 -12.537 2.864 1.00 73.53 O ATOM 267 CG2 THR A 15 4.393 -12.479 0.734 1.00 22.23 C ATOM 0 H THR A 15 5.884 -14.760 0.731 1.00 34.52 H new ATOM 0 HA THR A 15 4.158 -14.978 3.107 1.00 72.34 H new ATOM 0 HB THR A 15 5.299 -12.779 2.645 1.00 75.44 H new ATOM 0 HG1 THR A 15 3.391 -11.580 3.028 1.00 73.53 H new ATOM 0 HG21 THR A 15 4.446 -11.392 0.791 1.00 22.23 H new ATOM 0 HG22 THR A 15 5.262 -12.857 0.195 1.00 22.23 H new ATOM 0 HG23 THR A 15 3.484 -12.771 0.208 1.00 22.23 H new ATOM 275 N HIS A 16 3.218 -16.189 0.617 1.00 20.21 N ATOM 276 CA HIS A 16 2.153 -16.702 -0.238 1.00 1.32 C ATOM 277 C HIS A 16 0.814 -16.686 0.494 1.00 63.23 C ATOM 278 O HIS A 16 -0.245 -16.626 -0.131 1.00 43.23 O ATOM 279 CB HIS A 16 2.479 -18.123 -0.699 1.00 4.44 C ATOM 280 CG HIS A 16 1.592 -18.614 -1.800 1.00 53.33 C ATOM 281 ND1 HIS A 16 2.037 -18.826 -3.088 1.00 23.12 N ATOM 282 CD2 HIS A 16 0.277 -18.936 -1.801 1.00 21.23 C ATOM 283 CE1 HIS A 16 1.035 -19.256 -3.833 1.00 32.30 C ATOM 284 NE2 HIS A 16 -0.045 -19.332 -3.076 1.00 24.34 N ATOM 0 H HIS A 16 4.028 -16.804 0.696 1.00 20.21 H new ATOM 0 HA HIS A 16 2.078 -16.054 -1.111 1.00 1.32 H new ATOM 0 HB2 HIS A 16 3.515 -18.158 -1.036 1.00 4.44 H new ATOM 0 HB3 HIS A 16 2.397 -18.800 0.152 1.00 4.44 H new ATOM 0 HD1 HIS A 16 2.991 -18.674 -3.414 1.00 23.12 H new ATOM 0 HD2 HIS A 16 -0.394 -18.890 -0.956 1.00 21.23 H new ATOM 0 HE1 HIS A 16 1.089 -19.504 -4.883 1.00 32.30 H new ATOM 292 N ARG A 17 0.870 -16.742 1.820 1.00 33.13 N ATOM 293 CA ARG A 17 -0.338 -16.737 2.636 1.00 15.53 C ATOM 294 C ARG A 17 -1.064 -15.399 2.524 1.00 12.12 C ATOM 295 O ARG A 17 -2.281 -15.324 2.698 1.00 74.22 O ATOM 296 CB ARG A 17 0.007 -17.020 4.099 1.00 22.33 C ATOM 297 CG ARG A 17 0.700 -15.861 4.797 1.00 32.23 C ATOM 298 CD ARG A 17 1.553 -16.341 5.961 1.00 61.32 C ATOM 299 NE ARG A 17 2.442 -15.294 6.456 1.00 1.13 N ATOM 300 CZ ARG A 17 3.477 -15.526 7.255 1.00 5.04 C ATOM 301 NH1 ARG A 17 3.753 -16.762 7.647 1.00 71.41 N ATOM 302 NH2 ARG A 17 4.240 -14.520 7.664 1.00 23.12 N ATOM 0 H ARG A 17 1.739 -16.791 2.352 1.00 33.13 H new ATOM 0 HA ARG A 17 -0.998 -17.522 2.267 1.00 15.53 H new ATOM 0 HB2 ARG A 17 -0.908 -17.263 4.639 1.00 22.33 H new ATOM 0 HB3 ARG A 17 0.649 -17.899 4.148 1.00 22.33 H new ATOM 0 HG2 ARG A 17 1.326 -15.326 4.082 1.00 32.23 H new ATOM 0 HG3 ARG A 17 -0.047 -15.154 5.159 1.00 32.23 H new ATOM 0 HD2 ARG A 17 0.905 -16.679 6.770 1.00 61.32 H new ATOM 0 HD3 ARG A 17 2.145 -17.200 5.646 1.00 61.32 H new ATOM 0 HE ARG A 17 2.258 -14.332 6.173 1.00 1.13 H new ATOM 0 HH11 ARG A 17 3.170 -17.538 7.335 1.00 71.41 H new ATOM 0 HH12 ARG A 17 4.549 -16.937 8.261 1.00 71.41 H new ATOM 0 HH21 ARG A 17 4.032 -13.567 7.365 1.00 23.12 H new ATOM 0 HH22 ARG A 17 5.035 -14.699 8.278 1.00 23.12 H new ATOM 316 N LEU A 18 -0.309 -14.345 2.234 1.00 75.03 N ATOM 317 CA LEU A 18 -0.880 -13.009 2.099 1.00 71.23 C ATOM 318 C LEU A 18 -0.951 -12.593 0.633 1.00 3.20 C ATOM 319 O LEU A 18 -1.916 -11.962 0.202 1.00 73.43 O ATOM 320 CB LEU A 18 -0.050 -11.996 2.889 1.00 20.31 C ATOM 321 CG LEU A 18 -0.094 -10.553 2.386 1.00 74.25 C ATOM 322 CD1 LEU A 18 -1.520 -10.025 2.406 1.00 52.44 C ATOM 323 CD2 LEU A 18 0.817 -9.668 3.223 1.00 15.32 C ATOM 0 H LEU A 18 0.700 -14.389 2.088 1.00 75.03 H new ATOM 0 HA LEU A 18 -1.893 -13.031 2.501 1.00 71.23 H new ATOM 0 HB2 LEU A 18 -0.388 -12.009 3.925 1.00 20.31 H new ATOM 0 HB3 LEU A 18 0.988 -12.328 2.889 1.00 20.31 H new ATOM 0 HG LEU A 18 0.264 -10.536 1.356 1.00 74.25 H new ATOM 0 HD11 LEU A 18 -1.532 -8.997 2.045 1.00 52.44 H new ATOM 0 HD12 LEU A 18 -2.146 -10.643 1.762 1.00 52.44 H new ATOM 0 HD13 LEU A 18 -1.905 -10.056 3.425 1.00 52.44 H new ATOM 0 HD21 LEU A 18 0.773 -8.645 2.850 1.00 15.32 H new ATOM 0 HD22 LEU A 18 0.491 -9.690 4.263 1.00 15.32 H new ATOM 0 HD23 LEU A 18 1.841 -10.034 3.157 1.00 15.32 H new ATOM 335 N PHE A 19 0.078 -12.951 -0.129 1.00 34.13 N ATOM 336 CA PHE A 19 0.132 -12.616 -1.547 1.00 11.22 C ATOM 337 C PHE A 19 -0.383 -13.772 -2.399 1.00 51.12 C ATOM 338 O PHE A 19 -0.019 -13.906 -3.567 1.00 64.34 O ATOM 339 CB PHE A 19 1.564 -12.265 -1.955 1.00 42.11 C ATOM 340 CG PHE A 19 1.759 -10.809 -2.266 1.00 40.54 C ATOM 341 CD1 PHE A 19 1.239 -9.833 -1.432 1.00 15.51 C ATOM 342 CD2 PHE A 19 2.463 -10.415 -3.393 1.00 61.41 C ATOM 343 CE1 PHE A 19 1.416 -8.492 -1.717 1.00 12.25 C ATOM 344 CE2 PHE A 19 2.644 -9.076 -3.683 1.00 31.03 C ATOM 345 CZ PHE A 19 2.120 -8.113 -2.843 1.00 24.04 C ATOM 0 H PHE A 19 0.885 -13.473 0.212 1.00 34.13 H new ATOM 0 HA PHE A 19 -0.509 -11.751 -1.715 1.00 11.22 H new ATOM 0 HB2 PHE A 19 2.243 -12.551 -1.151 1.00 42.11 H new ATOM 0 HB3 PHE A 19 1.839 -12.855 -2.829 1.00 42.11 H new ATOM 0 HD1 PHE A 19 0.689 -10.123 -0.549 1.00 15.51 H new ATOM 0 HD2 PHE A 19 2.875 -11.164 -4.053 1.00 61.41 H new ATOM 0 HE1 PHE A 19 1.004 -7.741 -1.059 1.00 12.25 H new ATOM 0 HE2 PHE A 19 3.194 -8.783 -4.565 1.00 31.03 H new ATOM 0 HZ PHE A 19 2.261 -7.066 -3.066 1.00 24.04 H new ATOM 355 N ARG A 20 -1.232 -14.604 -1.806 1.00 33.24 N ATOM 356 CA ARG A 20 -1.796 -15.750 -2.509 1.00 35.03 C ATOM 357 C ARG A 20 -2.402 -15.325 -3.843 1.00 44.24 C ATOM 358 O ARG A 20 -2.411 -16.094 -4.805 1.00 14.41 O ATOM 359 CB ARG A 20 -2.862 -16.430 -1.647 1.00 60.11 C ATOM 360 CG ARG A 20 -4.169 -15.659 -1.573 1.00 54.55 C ATOM 361 CD ARG A 20 -4.957 -16.015 -0.323 1.00 31.25 C ATOM 362 NE ARG A 20 -5.334 -17.426 -0.297 1.00 1.14 N ATOM 363 CZ ARG A 20 -6.222 -17.934 0.551 1.00 43.02 C ATOM 364 NH1 ARG A 20 -6.821 -17.151 1.437 1.00 51.32 N ATOM 365 NH2 ARG A 20 -6.512 -19.228 0.513 1.00 60.24 N ATOM 0 H ARG A 20 -1.545 -14.506 -0.840 1.00 33.24 H new ATOM 0 HA ARG A 20 -0.990 -16.457 -2.704 1.00 35.03 H new ATOM 0 HB2 ARG A 20 -3.059 -17.425 -2.046 1.00 60.11 H new ATOM 0 HB3 ARG A 20 -2.471 -16.563 -0.638 1.00 60.11 H new ATOM 0 HG2 ARG A 20 -3.962 -14.589 -1.581 1.00 54.55 H new ATOM 0 HG3 ARG A 20 -4.770 -15.874 -2.457 1.00 54.55 H new ATOM 0 HD2 ARG A 20 -4.361 -15.783 0.560 1.00 31.25 H new ATOM 0 HD3 ARG A 20 -5.855 -15.399 -0.273 1.00 31.25 H new ATOM 0 HE ARG A 20 -4.891 -18.056 -0.966 1.00 1.14 H new ATOM 0 HH11 ARG A 20 -6.601 -16.156 1.469 1.00 51.32 H new ATOM 0 HH12 ARG A 20 -7.502 -17.544 2.087 1.00 51.32 H new ATOM 0 HH21 ARG A 20 -6.053 -19.834 -0.167 1.00 60.24 H new ATOM 0 HH22 ARG A 20 -7.194 -19.617 1.164 1.00 60.24 H new ATOM 379 N ARG A 21 -2.906 -14.096 -3.894 1.00 22.20 N ATOM 380 CA ARG A 21 -3.514 -13.569 -5.110 1.00 33.54 C ATOM 381 C ARG A 21 -2.581 -12.578 -5.799 1.00 73.53 C ATOM 382 O ARG A 21 -1.579 -12.968 -6.398 1.00 25.44 O ATOM 383 CB ARG A 21 -4.847 -12.891 -4.786 1.00 22.31 C ATOM 384 CG ARG A 21 -6.008 -13.863 -4.652 1.00 1.15 C ATOM 385 CD ARG A 21 -7.023 -13.380 -3.627 1.00 24.10 C ATOM 386 NE ARG A 21 -8.355 -13.922 -3.879 1.00 53.32 N ATOM 387 CZ ARG A 21 -9.107 -13.571 -4.917 1.00 23.11 C ATOM 388 NH1 ARG A 21 -8.658 -12.684 -5.795 1.00 34.42 N ATOM 389 NH2 ARG A 21 -10.309 -14.108 -5.078 1.00 72.35 N ATOM 0 H ARG A 21 -2.905 -13.447 -3.107 1.00 22.20 H new ATOM 0 HA ARG A 21 -3.694 -14.403 -5.788 1.00 33.54 H new ATOM 0 HB2 ARG A 21 -4.744 -12.331 -3.856 1.00 22.31 H new ATOM 0 HB3 ARG A 21 -5.077 -12.169 -5.569 1.00 22.31 H new ATOM 0 HG2 ARG A 21 -6.496 -13.985 -5.619 1.00 1.15 H new ATOM 0 HG3 ARG A 21 -5.632 -14.843 -4.359 1.00 1.15 H new ATOM 0 HD2 ARG A 21 -6.696 -13.671 -2.629 1.00 24.10 H new ATOM 0 HD3 ARG A 21 -7.065 -12.291 -3.644 1.00 24.10 H new ATOM 0 HE ARG A 21 -8.729 -14.607 -3.223 1.00 53.32 H new ATOM 0 HH11 ARG A 21 -7.734 -12.270 -5.674 1.00 34.42 H new ATOM 0 HH12 ARG A 21 -9.237 -12.416 -6.591 1.00 34.42 H new ATOM 0 HH21 ARG A 21 -10.657 -14.791 -4.405 1.00 72.35 H new ATOM 0 HH22 ARG A 21 -10.886 -13.838 -5.875 1.00 72.35 H new TER 403 ARG A 21