USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0.0819 USER MOD Single : A 5 THR OG1 : rot 121:sc= 0.36 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.1) USER MOD Single : A 9 ASN : amide:sc= -0.0225 X(o=-0.023,f=-0.2) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -56:sc= 0.892 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.13 F(o=-0.7,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.348 -0.130 -1.765 1.00 14.14 N ATOM 2 CA ARG A 1 2.455 0.277 -2.622 1.00 35.40 C ATOM 3 C ARG A 1 3.642 -0.669 -2.462 1.00 55.23 C ATOM 4 O ARG A 1 4.752 -0.239 -2.149 1.00 33.43 O ATOM 5 CB ARG A 1 2.882 1.709 -2.295 1.00 32.44 C ATOM 6 CG ARG A 1 1.906 2.764 -2.790 1.00 21.43 C ATOM 7 CD ARG A 1 2.478 4.165 -2.641 1.00 71.22 C ATOM 8 NE ARG A 1 1.429 5.174 -2.524 1.00 42.43 N ATOM 9 CZ ARG A 1 1.662 6.442 -2.203 1.00 0.14 C ATOM 10 NH1 ARG A 1 2.900 6.853 -1.967 1.00 44.15 N ATOM 11 NH2 ARG A 1 0.655 7.302 -2.116 1.00 72.41 N ATOM 0 H1 ARG A 1 0.552 0.528 -1.890 1.00 14.14 H new ATOM 0 H2 ARG A 1 1.046 -1.092 -2.021 1.00 14.14 H new ATOM 0 H3 ARG A 1 1.655 -0.116 -0.771 1.00 14.14 H new ATOM 0 HA ARG A 1 2.115 0.235 -3.657 1.00 35.40 H new ATOM 0 HB2 ARG A 1 2.994 1.808 -1.215 1.00 32.44 H new ATOM 0 HB3 ARG A 1 3.861 1.897 -2.736 1.00 32.44 H new ATOM 0 HG2 ARG A 1 1.666 2.577 -3.837 1.00 21.43 H new ATOM 0 HG3 ARG A 1 0.973 2.689 -2.231 1.00 21.43 H new ATOM 0 HD2 ARG A 1 3.118 4.203 -1.760 1.00 71.22 H new ATOM 0 HD3 ARG A 1 3.107 4.393 -3.502 1.00 71.22 H new ATOM 0 HE ARG A 1 0.465 4.890 -2.698 1.00 42.43 H new ATOM 0 HH11 ARG A 1 3.677 6.195 -2.032 1.00 44.15 H new ATOM 0 HH12 ARG A 1 3.076 7.827 -1.721 1.00 44.15 H new ATOM 0 HH21 ARG A 1 -0.299 6.990 -2.296 1.00 72.41 H new ATOM 0 HH22 ARG A 1 0.835 8.275 -1.869 1.00 72.41 H new ATOM 25 N TRP A 2 3.399 -1.956 -2.680 1.00 33.24 N ATOM 26 CA TRP A 2 4.448 -2.963 -2.559 1.00 53.42 C ATOM 27 C TRP A 2 5.394 -2.908 -3.753 1.00 43.41 C ATOM 28 O TRP A 2 5.069 -3.390 -4.838 1.00 13.12 O ATOM 29 CB TRP A 2 3.833 -4.358 -2.444 1.00 31.42 C ATOM 30 CG TRP A 2 4.450 -5.192 -1.362 1.00 3.32 C ATOM 31 CD1 TRP A 2 5.783 -5.380 -1.132 1.00 3.21 C ATOM 32 CD2 TRP A 2 3.758 -5.951 -0.364 1.00 41.25 C ATOM 33 NE1 TRP A 2 5.961 -6.210 -0.052 1.00 25.13 N ATOM 34 CE2 TRP A 2 4.735 -6.573 0.437 1.00 33.44 C ATOM 35 CE3 TRP A 2 2.409 -6.163 -0.069 1.00 71.44 C ATOM 36 CZ2 TRP A 2 4.402 -7.394 1.512 1.00 4.21 C ATOM 37 CZ3 TRP A 2 2.081 -6.978 0.997 1.00 32.24 C ATOM 38 CH2 TRP A 2 3.074 -7.585 1.778 1.00 13.32 C ATOM 0 H TRP A 2 2.486 -2.327 -2.941 1.00 33.24 H new ATOM 0 HA TRP A 2 5.020 -2.750 -1.656 1.00 53.42 H new ATOM 0 HB2 TRP A 2 2.764 -4.261 -2.253 1.00 31.42 H new ATOM 0 HB3 TRP A 2 3.941 -4.875 -3.398 1.00 31.42 H new ATOM 0 HD1 TRP A 2 6.580 -4.941 -1.714 1.00 3.21 H new ATOM 0 HE1 TRP A 2 6.861 -6.508 0.325 1.00 25.13 H new ATOM 0 HE3 TRP A 2 1.637 -5.698 -0.664 1.00 71.44 H new ATOM 0 HZ2 TRP A 2 5.166 -7.863 2.114 1.00 4.21 H new ATOM 0 HZ3 TRP A 2 1.041 -7.150 1.233 1.00 32.24 H new ATOM 0 HH2 TRP A 2 2.785 -8.216 2.606 1.00 13.32 H new ATOM 49 N SER A 3 6.567 -2.317 -3.546 1.00 62.43 N ATOM 50 CA SER A 3 7.560 -2.197 -4.608 1.00 12.33 C ATOM 51 C SER A 3 8.518 -3.384 -4.593 1.00 72.12 C ATOM 52 O SER A 3 9.574 -3.335 -3.962 1.00 62.34 O ATOM 53 CB SER A 3 8.344 -0.892 -4.455 1.00 63.13 C ATOM 54 OG SER A 3 8.207 -0.364 -3.147 1.00 63.53 O ATOM 0 H SER A 3 6.853 -1.914 -2.654 1.00 62.43 H new ATOM 0 HA SER A 3 7.036 -2.188 -5.564 1.00 12.33 H new ATOM 0 HB2 SER A 3 9.398 -1.070 -4.670 1.00 63.13 H new ATOM 0 HB3 SER A 3 7.989 -0.163 -5.184 1.00 63.13 H new ATOM 0 HG SER A 3 8.719 0.469 -3.075 1.00 63.53 H new ATOM 60 N ILE A 4 8.141 -4.449 -5.293 1.00 15.05 N ATOM 61 CA ILE A 4 8.966 -5.649 -5.361 1.00 53.44 C ATOM 62 C ILE A 4 9.363 -5.960 -6.800 1.00 65.41 C ATOM 63 O ILE A 4 8.611 -6.593 -7.542 1.00 33.05 O ATOM 64 CB ILE A 4 8.237 -6.868 -4.766 1.00 40.03 C ATOM 65 CG1 ILE A 4 6.829 -6.985 -5.353 1.00 51.44 C ATOM 66 CG2 ILE A 4 8.177 -6.761 -3.250 1.00 24.31 C ATOM 67 CD1 ILE A 4 5.777 -6.250 -4.552 1.00 22.33 C ATOM 0 H ILE A 4 7.270 -4.505 -5.821 1.00 15.05 H new ATOM 0 HA ILE A 4 9.862 -5.451 -4.773 1.00 53.44 H new ATOM 0 HB ILE A 4 8.794 -7.768 -5.026 1.00 40.03 H new ATOM 0 HG12 ILE A 4 6.835 -6.597 -6.372 1.00 51.44 H new ATOM 0 HG13 ILE A 4 6.556 -8.039 -5.415 1.00 51.44 H new ATOM 0 HG21 ILE A 4 7.659 -7.630 -2.844 1.00 24.31 H new ATOM 0 HG22 ILE A 4 9.189 -6.722 -2.848 1.00 24.31 H new ATOM 0 HG23 ILE A 4 7.640 -5.855 -2.970 1.00 24.31 H new ATOM 0 HD11 ILE A 4 4.804 -6.377 -5.027 1.00 22.33 H new ATOM 0 HD12 ILE A 4 5.742 -6.654 -3.540 1.00 22.33 H new ATOM 0 HD13 ILE A 4 6.026 -5.190 -4.511 1.00 22.33 H new ATOM 79 N THR A 5 10.553 -5.513 -7.189 1.00 65.45 N ATOM 80 CA THR A 5 11.053 -5.745 -8.539 1.00 53.20 C ATOM 81 C THR A 5 11.243 -7.233 -8.807 1.00 63.31 C ATOM 82 O THR A 5 10.413 -7.870 -9.456 1.00 54.24 O ATOM 83 CB THR A 5 12.389 -5.017 -8.776 1.00 42.22 C ATOM 84 OG1 THR A 5 13.343 -5.407 -7.782 1.00 12.03 O ATOM 85 CG2 THR A 5 12.198 -3.508 -8.738 1.00 71.12 C ATOM 0 H THR A 5 11.189 -4.988 -6.588 1.00 65.45 H new ATOM 0 HA THR A 5 10.305 -5.348 -9.225 1.00 53.20 H new ATOM 0 HB THR A 5 12.758 -5.296 -9.763 1.00 42.22 H new ATOM 0 HG1 THR A 5 14.125 -5.805 -8.218 1.00 12.03 H new ATOM 0 HG21 THR A 5 13.156 -3.016 -8.908 1.00 71.12 H new ATOM 0 HG22 THR A 5 11.494 -3.211 -9.515 1.00 71.12 H new ATOM 0 HG23 THR A 5 11.807 -3.215 -7.763 1.00 71.12 H new ATOM 93 N THR A 6 12.343 -7.785 -8.302 1.00 53.15 N ATOM 94 CA THR A 6 12.643 -9.199 -8.488 1.00 14.01 C ATOM 95 C THR A 6 12.345 -9.995 -7.222 1.00 41.41 C ATOM 96 O THR A 6 11.980 -11.169 -7.288 1.00 11.25 O ATOM 97 CB THR A 6 14.116 -9.414 -8.881 1.00 43.22 C ATOM 98 OG1 THR A 6 14.254 -9.374 -10.306 1.00 72.50 O ATOM 99 CG2 THR A 6 14.628 -10.746 -8.354 1.00 5.41 C ATOM 0 H THR A 6 13.040 -7.274 -7.761 1.00 53.15 H new ATOM 0 HA THR A 6 12.004 -9.554 -9.296 1.00 14.01 H new ATOM 0 HB THR A 6 14.708 -8.614 -8.437 1.00 43.22 H new ATOM 0 HG1 THR A 6 15.194 -9.510 -10.548 1.00 72.50 H new ATOM 0 HG21 THR A 6 15.671 -10.876 -8.644 1.00 5.41 H new ATOM 0 HG22 THR A 6 14.549 -10.762 -7.267 1.00 5.41 H new ATOM 0 HG23 THR A 6 14.031 -11.557 -8.773 1.00 5.41 H new ATOM 107 N ILE A 7 12.503 -9.348 -6.072 1.00 31.51 N ATOM 108 CA ILE A 7 12.249 -9.996 -4.791 1.00 61.52 C ATOM 109 C ILE A 7 10.855 -10.613 -4.754 1.00 12.23 C ATOM 110 O ILE A 7 10.581 -11.506 -3.952 1.00 75.40 O ATOM 111 CB ILE A 7 12.392 -9.006 -3.621 1.00 14.52 C ATOM 112 CG1 ILE A 7 13.018 -9.700 -2.410 1.00 13.24 C ATOM 113 CG2 ILE A 7 11.037 -8.416 -3.258 1.00 50.54 C ATOM 114 CD1 ILE A 7 13.640 -8.741 -1.419 1.00 21.24 C ATOM 0 H ILE A 7 12.805 -8.376 -6.001 1.00 31.51 H new ATOM 0 HA ILE A 7 12.995 -10.783 -4.682 1.00 61.52 H new ATOM 0 HB ILE A 7 13.050 -8.194 -3.930 1.00 14.52 H new ATOM 0 HG12 ILE A 7 12.253 -10.288 -1.903 1.00 13.24 H new ATOM 0 HG13 ILE A 7 13.780 -10.398 -2.755 1.00 13.24 H new ATOM 0 HG21 ILE A 7 11.154 -7.718 -2.429 1.00 50.54 H new ATOM 0 HG22 ILE A 7 10.626 -7.890 -4.120 1.00 50.54 H new ATOM 0 HG23 ILE A 7 10.358 -9.217 -2.965 1.00 50.54 H new ATOM 0 HD11 ILE A 7 14.064 -9.302 -0.587 1.00 21.24 H new ATOM 0 HD12 ILE A 7 14.428 -8.170 -1.911 1.00 21.24 H new ATOM 0 HD13 ILE A 7 12.877 -8.059 -1.045 1.00 21.24 H new ATOM 126 N HIS A 8 9.977 -10.131 -5.628 1.00 11.33 N ATOM 127 CA HIS A 8 8.610 -10.636 -5.697 1.00 23.04 C ATOM 128 C HIS A 8 8.597 -12.161 -5.748 1.00 11.22 C ATOM 129 O HIS A 8 7.620 -12.796 -5.353 1.00 41.11 O ATOM 130 CB HIS A 8 7.895 -10.067 -6.922 1.00 52.30 C ATOM 131 CG HIS A 8 6.401 -10.128 -6.826 1.00 24.21 C ATOM 132 ND1 HIS A 8 5.563 -9.541 -7.750 1.00 30.11 N ATOM 133 CD2 HIS A 8 5.597 -10.714 -5.908 1.00 53.35 C ATOM 134 CE1 HIS A 8 4.307 -9.761 -7.404 1.00 62.30 C ATOM 135 NE2 HIS A 8 4.300 -10.471 -6.290 1.00 61.12 N ATOM 0 H HIS A 8 10.188 -9.391 -6.298 1.00 11.33 H new ATOM 0 HA HIS A 8 8.084 -10.315 -4.798 1.00 23.04 H new ATOM 0 HB2 HIS A 8 8.200 -9.030 -7.061 1.00 52.30 H new ATOM 0 HB3 HIS A 8 8.217 -10.615 -7.807 1.00 52.30 H new ATOM 0 HD2 HIS A 8 5.916 -11.269 -5.038 1.00 53.35 H new ATOM 0 HE1 HIS A 8 3.435 -9.419 -7.941 1.00 62.30 H new ATOM 0 HE2 HIS A 8 3.467 -10.787 -5.794 1.00 61.12 H new ATOM 143 N ASN A 9 9.688 -12.741 -6.237 1.00 73.34 N ATOM 144 CA ASN A 9 9.800 -14.192 -6.341 1.00 45.44 C ATOM 145 C ASN A 9 9.932 -14.827 -4.961 1.00 22.42 C ATOM 146 O ASN A 9 9.178 -15.735 -4.609 1.00 34.15 O ATOM 147 CB ASN A 9 11.005 -14.570 -7.206 1.00 53.33 C ATOM 148 CG ASN A 9 10.703 -15.722 -8.145 1.00 42.22 C ATOM 149 OD1 ASN A 9 9.706 -15.704 -8.867 1.00 30.41 O ATOM 150 ND2 ASN A 9 11.566 -16.731 -8.139 1.00 43.02 N ATOM 0 H ASN A 9 10.506 -12.230 -6.567 1.00 73.34 H new ATOM 0 HA ASN A 9 8.891 -14.570 -6.810 1.00 45.44 H new ATOM 0 HB2 ASN A 9 11.318 -13.703 -7.788 1.00 53.33 H new ATOM 0 HB3 ASN A 9 11.841 -14.840 -6.561 1.00 53.33 H new ATOM 0 HD21 ASN A 9 11.416 -17.534 -8.750 1.00 43.02 H new ATOM 0 HD22 ASN A 9 12.379 -16.703 -7.524 1.00 43.02 H new ATOM 157 N LEU A 10 10.895 -14.345 -4.183 1.00 14.32 N ATOM 158 CA LEU A 10 11.126 -14.865 -2.839 1.00 54.25 C ATOM 159 C LEU A 10 9.922 -14.602 -1.940 1.00 23.34 C ATOM 160 O LEU A 10 9.670 -15.345 -0.990 1.00 50.24 O ATOM 161 CB LEU A 10 12.378 -14.229 -2.234 1.00 22.34 C ATOM 162 CG LEU A 10 12.501 -14.307 -0.712 1.00 22.35 C ATOM 163 CD1 LEU A 10 13.961 -14.421 -0.299 1.00 74.31 C ATOM 164 CD2 LEU A 10 11.855 -13.093 -0.061 1.00 54.02 C ATOM 0 H LEU A 10 11.529 -13.595 -4.459 1.00 14.32 H new ATOM 0 HA LEU A 10 11.273 -15.943 -2.912 1.00 54.25 H new ATOM 0 HB2 LEU A 10 13.253 -14.707 -2.674 1.00 22.34 H new ATOM 0 HB3 LEU A 10 12.406 -13.180 -2.528 1.00 22.34 H new ATOM 0 HG LEU A 10 11.977 -15.200 -0.370 1.00 22.35 H new ATOM 0 HD11 LEU A 10 14.029 -14.475 0.788 1.00 74.31 H new ATOM 0 HD12 LEU A 10 14.393 -15.322 -0.735 1.00 74.31 H new ATOM 0 HD13 LEU A 10 14.509 -13.548 -0.653 1.00 74.31 H new ATOM 0 HD21 LEU A 10 11.952 -13.166 1.022 1.00 54.02 H new ATOM 0 HD22 LEU A 10 12.350 -12.187 -0.410 1.00 54.02 H new ATOM 0 HD23 LEU A 10 10.799 -13.055 -0.329 1.00 54.02 H new ATOM 176 N PHE A 11 9.181 -13.543 -2.245 1.00 42.55 N ATOM 177 CA PHE A 11 8.003 -13.183 -1.465 1.00 41.52 C ATOM 178 C PHE A 11 6.777 -13.955 -1.943 1.00 41.15 C ATOM 179 O PHE A 11 5.995 -14.459 -1.138 1.00 31.52 O ATOM 180 CB PHE A 11 7.742 -11.678 -1.561 1.00 75.05 C ATOM 181 CG PHE A 11 8.544 -10.866 -0.585 1.00 62.43 C ATOM 182 CD1 PHE A 11 9.901 -10.667 -0.781 1.00 43.41 C ATOM 183 CD2 PHE A 11 7.942 -10.303 0.528 1.00 53.22 C ATOM 184 CE1 PHE A 11 10.642 -9.921 0.116 1.00 2.21 C ATOM 185 CE2 PHE A 11 8.677 -9.556 1.428 1.00 4.43 C ATOM 186 CZ PHE A 11 10.029 -9.364 1.221 1.00 3.44 C ATOM 0 H PHE A 11 9.375 -12.918 -3.028 1.00 42.55 H new ATOM 0 HA PHE A 11 8.193 -13.446 -0.424 1.00 41.52 H new ATOM 0 HB2 PHE A 11 7.968 -11.342 -2.573 1.00 75.05 H new ATOM 0 HB3 PHE A 11 6.682 -11.490 -1.393 1.00 75.05 H new ATOM 0 HD1 PHE A 11 10.385 -11.100 -1.644 1.00 43.41 H new ATOM 0 HD2 PHE A 11 6.885 -10.450 0.694 1.00 53.22 H new ATOM 0 HE1 PHE A 11 11.699 -9.774 -0.047 1.00 2.21 H new ATOM 0 HE2 PHE A 11 8.195 -9.123 2.292 1.00 4.43 H new ATOM 0 HZ PHE A 11 10.606 -8.779 1.922 1.00 3.44 H new ATOM 196 N ARG A 12 6.617 -14.042 -3.260 1.00 15.11 N ATOM 197 CA ARG A 12 5.485 -14.751 -3.846 1.00 45.34 C ATOM 198 C ARG A 12 5.278 -16.101 -3.166 1.00 13.51 C ATOM 199 O ARG A 12 4.161 -16.617 -3.114 1.00 1.31 O ATOM 200 CB ARG A 12 5.705 -14.952 -5.347 1.00 22.32 C ATOM 201 CG ARG A 12 4.812 -16.021 -5.955 1.00 55.20 C ATOM 202 CD ARG A 12 3.343 -15.747 -5.671 1.00 10.13 C ATOM 203 NE ARG A 12 2.554 -15.666 -6.897 1.00 11.21 N ATOM 204 CZ ARG A 12 2.499 -14.584 -7.665 1.00 41.33 C ATOM 205 NH1 ARG A 12 3.184 -13.497 -7.336 1.00 61.30 N ATOM 206 NH2 ARG A 12 1.758 -14.587 -8.766 1.00 63.12 N ATOM 0 H ARG A 12 7.256 -13.631 -3.941 1.00 15.11 H new ATOM 0 HA ARG A 12 4.591 -14.147 -3.694 1.00 45.34 H new ATOM 0 HB2 ARG A 12 5.528 -14.007 -5.861 1.00 22.32 H new ATOM 0 HB3 ARG A 12 6.747 -15.219 -5.520 1.00 22.32 H new ATOM 0 HG2 ARG A 12 4.974 -16.063 -7.032 1.00 55.20 H new ATOM 0 HG3 ARG A 12 5.086 -16.997 -5.554 1.00 55.20 H new ATOM 0 HD2 ARG A 12 2.944 -16.537 -5.034 1.00 10.13 H new ATOM 0 HD3 ARG A 12 3.249 -14.813 -5.117 1.00 10.13 H new ATOM 0 HE ARG A 12 2.016 -16.485 -7.179 1.00 11.21 H new ATOM 0 HH11 ARG A 12 3.755 -13.490 -6.491 1.00 61.30 H new ATOM 0 HH12 ARG A 12 3.140 -12.668 -7.928 1.00 61.30 H new ATOM 0 HH21 ARG A 12 1.230 -15.421 -9.023 1.00 63.12 H new ATOM 0 HH22 ARG A 12 1.717 -13.755 -9.355 1.00 63.12 H new ATOM 220 N LYS A 13 6.361 -16.668 -2.646 1.00 13.14 N ATOM 221 CA LYS A 13 6.299 -17.957 -1.968 1.00 33.25 C ATOM 222 C LYS A 13 6.350 -17.779 -0.454 1.00 2.35 C ATOM 223 O LYS A 13 5.649 -18.469 0.287 1.00 21.15 O ATOM 224 CB LYS A 13 7.452 -18.853 -2.426 1.00 35.45 C ATOM 225 CG LYS A 13 7.113 -20.334 -2.413 1.00 20.14 C ATOM 226 CD LYS A 13 8.364 -21.191 -2.314 1.00 72.22 C ATOM 227 CE LYS A 13 8.146 -22.394 -1.409 1.00 15.32 C ATOM 228 NZ LYS A 13 9.432 -23.035 -1.019 1.00 33.21 N ATOM 0 H LYS A 13 7.293 -16.255 -2.681 1.00 13.14 H new ATOM 0 HA LYS A 13 5.353 -18.431 -2.228 1.00 33.25 H new ATOM 0 HB2 LYS A 13 7.746 -18.565 -3.435 1.00 35.45 H new ATOM 0 HB3 LYS A 13 8.314 -18.680 -1.781 1.00 35.45 H new ATOM 0 HG2 LYS A 13 6.455 -20.550 -1.571 1.00 20.14 H new ATOM 0 HG3 LYS A 13 6.566 -20.591 -3.320 1.00 20.14 H new ATOM 0 HD2 LYS A 13 8.653 -21.530 -3.309 1.00 72.22 H new ATOM 0 HD3 LYS A 13 9.188 -20.590 -1.930 1.00 72.22 H new ATOM 0 HE2 LYS A 13 7.609 -22.082 -0.513 1.00 15.32 H new ATOM 0 HE3 LYS A 13 7.517 -23.123 -1.919 1.00 15.32 H new ATOM 0 HZ1 LYS A 13 9.241 -23.850 -0.403 1.00 33.21 H new ATOM 0 HZ2 LYS A 13 9.933 -23.356 -1.872 1.00 33.21 H new ATOM 0 HZ3 LYS A 13 10.022 -22.347 -0.509 1.00 33.21 H new ATOM 242 N LEU A 14 7.183 -16.848 0.000 1.00 72.12 N ATOM 243 CA LEU A 14 7.324 -16.578 1.426 1.00 4.53 C ATOM 244 C LEU A 14 6.036 -15.997 2.001 1.00 43.21 C ATOM 245 O LEU A 14 5.499 -16.504 2.986 1.00 14.31 O ATOM 246 CB LEU A 14 8.486 -15.612 1.669 1.00 14.14 C ATOM 247 CG LEU A 14 8.454 -14.843 2.991 1.00 53.13 C ATOM 248 CD1 LEU A 14 8.072 -15.767 4.137 1.00 41.21 C ATOM 249 CD2 LEU A 14 9.800 -14.186 3.258 1.00 20.12 C ATOM 0 H LEU A 14 7.770 -16.268 -0.599 1.00 72.12 H new ATOM 0 HA LEU A 14 7.531 -17.522 1.931 1.00 4.53 H new ATOM 0 HB2 LEU A 14 9.417 -16.176 1.622 1.00 14.14 H new ATOM 0 HB3 LEU A 14 8.509 -14.890 0.852 1.00 14.14 H new ATOM 0 HG LEU A 14 7.699 -14.060 2.916 1.00 53.13 H new ATOM 0 HD11 LEU A 14 8.054 -15.202 5.069 1.00 41.21 H new ATOM 0 HD12 LEU A 14 7.085 -16.190 3.950 1.00 41.21 H new ATOM 0 HD13 LEU A 14 8.803 -16.572 4.214 1.00 41.21 H new ATOM 0 HD21 LEU A 14 9.759 -13.643 4.202 1.00 20.12 H new ATOM 0 HD22 LEU A 14 10.574 -14.951 3.313 1.00 20.12 H new ATOM 0 HD23 LEU A 14 10.033 -13.492 2.450 1.00 20.12 H new ATOM 261 N THR A 15 5.544 -14.931 1.377 1.00 11.24 N ATOM 262 CA THR A 15 4.319 -14.282 1.826 1.00 55.55 C ATOM 263 C THR A 15 3.113 -14.779 1.037 1.00 34.21 C ATOM 264 O THR A 15 2.077 -14.115 0.982 1.00 31.33 O ATOM 265 CB THR A 15 4.411 -12.750 1.688 1.00 63.24 C ATOM 266 OG1 THR A 15 3.212 -12.141 2.177 1.00 13.44 O ATOM 267 CG2 THR A 15 4.634 -12.350 0.237 1.00 52.01 C ATOM 0 H THR A 15 5.975 -14.499 0.560 1.00 11.24 H new ATOM 0 HA THR A 15 4.193 -14.538 2.878 1.00 55.55 H new ATOM 0 HB THR A 15 5.260 -12.405 2.278 1.00 63.24 H new ATOM 0 HG1 THR A 15 2.439 -12.516 1.706 1.00 13.44 H new ATOM 0 HG21 THR A 15 4.696 -11.264 0.164 1.00 52.01 H new ATOM 0 HG22 THR A 15 5.563 -12.791 -0.123 1.00 52.01 H new ATOM 0 HG23 THR A 15 3.803 -12.708 -0.371 1.00 52.01 H new ATOM 275 N HIS A 16 3.253 -15.952 0.428 1.00 71.24 N ATOM 276 CA HIS A 16 2.173 -16.540 -0.358 1.00 1.24 C ATOM 277 C HIS A 16 0.879 -16.586 0.448 1.00 35.44 C ATOM 278 O HIS A 16 -0.215 -16.624 -0.117 1.00 24.54 O ATOM 279 CB HIS A 16 2.554 -17.948 -0.814 1.00 63.32 C ATOM 280 CG HIS A 16 1.623 -18.518 -1.840 1.00 2.03 C ATOM 281 ND1 HIS A 16 1.203 -18.022 -3.027 1.00 2.43 N flip ATOM 282 CD2 HIS A 16 1.007 -19.744 -1.699 1.00 13.53 C flip ATOM 283 CE1 HIS A 16 0.350 -18.947 -3.576 1.00 65.14 C flip ATOM 284 NE2 HIS A 16 0.249 -19.977 -2.755 1.00 62.22 N flip ATOM 0 H HIS A 16 4.103 -16.514 0.463 1.00 71.24 H new ATOM 0 HA HIS A 16 2.012 -15.914 -1.236 1.00 1.24 H new ATOM 0 HB2 HIS A 16 3.564 -17.928 -1.223 1.00 63.32 H new ATOM 0 HB3 HIS A 16 2.575 -18.609 0.053 1.00 63.32 H new ATOM 0 HD2 HIS A 16 1.126 -20.409 -0.857 1.00 13.53 H new ATOM 0 HE1 HIS A 16 -0.156 -18.849 -4.525 1.00 65.14 H new ATOM 0 HE2 HIS A 16 -0.318 -20.811 -2.910 1.00 62.22 H new ATOM 292 N ARG A 17 1.010 -16.584 1.771 1.00 40.21 N ATOM 293 CA ARG A 17 -0.149 -16.628 2.654 1.00 11.20 C ATOM 294 C ARG A 17 -0.972 -15.349 2.535 1.00 53.51 C ATOM 295 O ARG A 17 -2.178 -15.347 2.788 1.00 23.32 O ATOM 296 CB ARG A 17 0.295 -16.828 4.104 1.00 2.11 C ATOM 297 CG ARG A 17 1.097 -18.100 4.325 1.00 3.14 C ATOM 298 CD ARG A 17 2.551 -17.792 4.651 1.00 73.44 C ATOM 299 NE ARG A 17 2.776 -17.670 6.088 1.00 14.34 N ATOM 300 CZ ARG A 17 3.981 -17.578 6.638 1.00 3.34 C ATOM 301 NH1 ARG A 17 5.065 -17.594 5.875 1.00 70.23 N ATOM 302 NH2 ARG A 17 4.105 -17.469 7.955 1.00 13.40 N ATOM 0 H ARG A 17 1.908 -16.552 2.255 1.00 40.21 H new ATOM 0 HA ARG A 17 -0.772 -17.470 2.352 1.00 11.20 H new ATOM 0 HB2 ARG A 17 0.895 -15.972 4.413 1.00 2.11 H new ATOM 0 HB3 ARG A 17 -0.586 -16.848 4.746 1.00 2.11 H new ATOM 0 HG2 ARG A 17 0.654 -18.674 5.139 1.00 3.14 H new ATOM 0 HG3 ARG A 17 1.047 -18.723 3.432 1.00 3.14 H new ATOM 0 HD2 ARG A 17 3.187 -18.581 4.250 1.00 73.44 H new ATOM 0 HD3 ARG A 17 2.844 -16.865 4.158 1.00 73.44 H new ATOM 0 HE ARG A 17 1.963 -17.655 6.704 1.00 14.34 H new ATOM 0 HH11 ARG A 17 4.975 -17.677 4.862 1.00 70.23 H new ATOM 0 HH12 ARG A 17 5.989 -17.523 6.301 1.00 70.23 H new ATOM 0 HH21 ARG A 17 3.274 -17.456 8.546 1.00 13.40 H new ATOM 0 HH22 ARG A 17 5.031 -17.398 8.376 1.00 13.40 H new ATOM 316 N LEU A 18 -0.314 -14.261 2.149 1.00 63.44 N ATOM 317 CA LEU A 18 -0.984 -12.975 1.996 1.00 1.32 C ATOM 318 C LEU A 18 -1.065 -12.574 0.527 1.00 53.23 C ATOM 319 O LEU A 18 -2.080 -12.046 0.072 1.00 51.33 O ATOM 320 CB LEU A 18 -0.246 -11.896 2.791 1.00 50.22 C ATOM 321 CG LEU A 18 -0.401 -10.463 2.281 1.00 40.41 C ATOM 322 CD1 LEU A 18 -1.861 -10.037 2.319 1.00 63.55 C ATOM 323 CD2 LEU A 18 0.455 -9.509 3.101 1.00 25.12 C ATOM 0 H LEU A 18 0.683 -14.244 1.936 1.00 63.44 H new ATOM 0 HA LEU A 18 -1.998 -13.073 2.383 1.00 1.32 H new ATOM 0 HB2 LEU A 18 -0.593 -11.932 3.824 1.00 50.22 H new ATOM 0 HB3 LEU A 18 0.815 -12.144 2.803 1.00 50.22 H new ATOM 0 HG LEU A 18 -0.060 -10.428 1.246 1.00 40.41 H new ATOM 0 HD11 LEU A 18 -1.951 -9.014 1.952 1.00 63.55 H new ATOM 0 HD12 LEU A 18 -2.451 -10.702 1.688 1.00 63.55 H new ATOM 0 HD13 LEU A 18 -2.229 -10.089 3.344 1.00 63.55 H new ATOM 0 HD21 LEU A 18 0.332 -8.494 2.724 1.00 25.12 H new ATOM 0 HD22 LEU A 18 0.145 -9.548 4.145 1.00 25.12 H new ATOM 0 HD23 LEU A 18 1.502 -9.801 3.022 1.00 25.12 H new ATOM 335 N PHE A 19 0.009 -12.830 -0.212 1.00 25.24 N ATOM 336 CA PHE A 19 0.059 -12.497 -1.630 1.00 65.45 C ATOM 337 C PHE A 19 -0.349 -13.694 -2.485 1.00 22.14 C ATOM 338 O PHE A 19 0.097 -13.839 -3.623 1.00 4.02 O ATOM 339 CB PHE A 19 1.466 -12.036 -2.018 1.00 53.45 C ATOM 340 CG PHE A 19 1.511 -10.629 -2.544 1.00 22.15 C ATOM 341 CD1 PHE A 19 0.627 -10.213 -3.526 1.00 21.30 C ATOM 342 CD2 PHE A 19 2.439 -9.723 -2.055 1.00 54.10 C ATOM 343 CE1 PHE A 19 0.666 -8.920 -4.011 1.00 40.41 C ATOM 344 CE2 PHE A 19 2.482 -8.428 -2.536 1.00 10.00 C ATOM 345 CZ PHE A 19 1.595 -8.026 -3.516 1.00 65.20 C ATOM 0 H PHE A 19 0.857 -13.267 0.148 1.00 25.24 H new ATOM 0 HA PHE A 19 -0.646 -11.685 -1.812 1.00 65.45 H new ATOM 0 HB2 PHE A 19 2.118 -12.111 -1.147 1.00 53.45 H new ATOM 0 HB3 PHE A 19 1.866 -12.711 -2.774 1.00 53.45 H new ATOM 0 HD1 PHE A 19 -0.101 -10.908 -3.917 1.00 21.30 H new ATOM 0 HD2 PHE A 19 3.136 -10.032 -1.290 1.00 54.10 H new ATOM 0 HE1 PHE A 19 -0.029 -8.609 -4.776 1.00 40.41 H new ATOM 0 HE2 PHE A 19 3.209 -7.731 -2.146 1.00 10.00 H new ATOM 0 HZ PHE A 19 1.628 -7.015 -3.894 1.00 65.20 H new ATOM 355 N ARG A 20 -1.199 -14.549 -1.926 1.00 75.14 N ATOM 356 CA ARG A 20 -1.667 -15.734 -2.635 1.00 70.21 C ATOM 357 C ARG A 20 -2.199 -15.367 -4.017 1.00 45.34 C ATOM 358 O ARG A 20 -2.111 -16.157 -4.957 1.00 44.14 O ATOM 359 CB ARG A 20 -2.759 -16.440 -1.828 1.00 44.32 C ATOM 360 CG ARG A 20 -3.801 -15.493 -1.256 1.00 40.11 C ATOM 361 CD ARG A 20 -4.959 -16.253 -0.628 1.00 3.11 C ATOM 362 NE ARG A 20 -4.499 -17.277 0.306 1.00 25.10 N ATOM 363 CZ ARG A 20 -5.281 -18.234 0.791 1.00 33.51 C ATOM 364 NH1 ARG A 20 -6.556 -18.299 0.432 1.00 50.50 N ATOM 365 NH2 ARG A 20 -4.789 -19.131 1.637 1.00 52.32 N ATOM 0 H ARG A 20 -1.578 -14.443 -0.985 1.00 75.14 H new ATOM 0 HA ARG A 20 -0.821 -16.410 -2.758 1.00 70.21 H new ATOM 0 HB2 ARG A 20 -3.256 -17.171 -2.466 1.00 44.32 H new ATOM 0 HB3 ARG A 20 -2.295 -16.993 -1.011 1.00 44.32 H new ATOM 0 HG2 ARG A 20 -3.338 -14.850 -0.508 1.00 40.11 H new ATOM 0 HG3 ARG A 20 -4.177 -14.843 -2.046 1.00 40.11 H new ATOM 0 HD2 ARG A 20 -5.611 -15.553 -0.106 1.00 3.11 H new ATOM 0 HD3 ARG A 20 -5.555 -16.719 -1.413 1.00 3.11 H new ATOM 0 HE ARG A 20 -3.523 -17.256 0.602 1.00 25.10 H new ATOM 0 HH11 ARG A 20 -6.938 -17.613 -0.218 1.00 50.50 H new ATOM 0 HH12 ARG A 20 -7.154 -19.035 0.806 1.00 50.50 H new ATOM 0 HH21 ARG A 20 -3.809 -19.086 1.915 1.00 52.32 H new ATOM 0 HH22 ARG A 20 -5.391 -19.866 2.009 1.00 52.32 H new ATOM 379 N ARG A 21 -2.750 -14.163 -4.133 1.00 32.12 N ATOM 380 CA ARG A 21 -3.297 -13.692 -5.399 1.00 55.32 C ATOM 381 C ARG A 21 -2.288 -12.815 -6.135 1.00 13.02 C ATOM 382 O ARG A 21 -2.437 -12.547 -7.327 1.00 51.01 O ATOM 383 CB ARG A 21 -4.590 -12.910 -5.161 1.00 14.41 C ATOM 384 CG ARG A 21 -5.832 -13.610 -5.689 1.00 1.21 C ATOM 385 CD ARG A 21 -6.512 -14.431 -4.605 1.00 21.12 C ATOM 386 NE ARG A 21 -6.509 -15.858 -4.916 1.00 53.14 N ATOM 387 CZ ARG A 21 -7.289 -16.410 -5.839 1.00 41.04 C ATOM 388 NH1 ARG A 21 -8.129 -15.659 -6.538 1.00 41.20 N ATOM 389 NH2 ARG A 21 -7.229 -17.716 -6.065 1.00 61.15 N ATOM 0 H ARG A 21 -2.829 -13.496 -3.365 1.00 32.12 H new ATOM 0 HA ARG A 21 -3.515 -14.562 -6.018 1.00 55.32 H new ATOM 0 HB2 ARG A 21 -4.708 -12.737 -4.091 1.00 14.41 H new ATOM 0 HB3 ARG A 21 -4.505 -11.932 -5.635 1.00 14.41 H new ATOM 0 HG2 ARG A 21 -6.531 -12.869 -6.078 1.00 1.21 H new ATOM 0 HG3 ARG A 21 -5.559 -14.259 -6.521 1.00 1.21 H new ATOM 0 HD2 ARG A 21 -6.005 -14.266 -3.654 1.00 21.12 H new ATOM 0 HD3 ARG A 21 -7.540 -14.089 -4.482 1.00 21.12 H new ATOM 0 HE ARG A 21 -5.874 -16.464 -4.396 1.00 53.14 H new ATOM 0 HH11 ARG A 21 -8.178 -14.654 -6.368 1.00 41.20 H new ATOM 0 HH12 ARG A 21 -8.727 -16.086 -7.246 1.00 41.20 H new ATOM 0 HH21 ARG A 21 -6.584 -18.297 -5.530 1.00 61.15 H new ATOM 0 HH22 ARG A 21 -7.828 -18.139 -6.774 1.00 61.15 H new TER 403 ARG A 21