USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 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+ -176:sc= 0 (180deg=-0.0106) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -1.86 K(o=-1.9,f=-4.8!) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.152) USER MOD Single : A 15 THR OG1 : rot -59:sc= 0.216 USER MOD Single : A 16 HIS : no HE2:sc= -0.0932 K(o=-0.093,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.417 -1.177 -1.155 1.00 55.22 N ATOM 2 CA ARG A 1 1.447 -0.767 -2.101 1.00 64.53 C ATOM 3 C ARG A 1 2.740 -1.544 -1.867 1.00 32.11 C ATOM 4 O ARG A 1 3.629 -1.086 -1.150 1.00 45.32 O ATOM 5 CB ARG A 1 1.713 0.734 -1.981 1.00 2.24 C ATOM 6 CG ARG A 1 0.531 1.597 -2.391 1.00 30.11 C ATOM 7 CD ARG A 1 0.986 2.886 -3.056 1.00 45.31 C ATOM 8 NE ARG A 1 1.309 2.690 -4.467 1.00 10.01 N ATOM 9 CZ ARG A 1 1.968 3.580 -5.201 1.00 25.54 C ATOM 10 NH1 ARG A 1 2.374 4.720 -4.660 1.00 13.23 N ATOM 11 NH2 ARG A 1 2.224 3.329 -6.478 1.00 63.42 N ATOM 0 H1 ARG A 1 -0.473 -0.685 -1.376 1.00 55.22 H new ATOM 0 H2 ARG A 1 0.271 -2.204 -1.224 1.00 55.22 H new ATOM 0 H3 ARG A 1 0.716 -0.934 -0.189 1.00 55.22 H new ATOM 0 HA ARG A 1 1.088 -0.985 -3.107 1.00 64.53 H new ATOM 0 HB2 ARG A 1 1.981 0.966 -0.950 1.00 2.24 H new ATOM 0 HB3 ARG A 1 2.573 0.993 -2.599 1.00 2.24 H new ATOM 0 HG2 ARG A 1 -0.108 1.039 -3.076 1.00 30.11 H new ATOM 0 HG3 ARG A 1 -0.071 1.832 -1.513 1.00 30.11 H new ATOM 0 HD2 ARG A 1 0.202 3.637 -2.965 1.00 45.31 H new ATOM 0 HD3 ARG A 1 1.861 3.274 -2.534 1.00 45.31 H new ATOM 0 HE ARG A 1 1.012 1.822 -4.913 1.00 10.01 H new ATOM 0 HH11 ARG A 1 2.181 4.916 -3.678 1.00 13.23 H new ATOM 0 HH12 ARG A 1 2.880 5.401 -5.226 1.00 13.23 H new ATOM 0 HH21 ARG A 1 1.915 2.452 -6.897 1.00 63.42 H new ATOM 0 HH22 ARG A 1 2.730 4.013 -7.041 1.00 63.42 H new ATOM 25 N TRP A 2 2.835 -2.721 -2.475 1.00 41.21 N ATOM 26 CA TRP A 2 4.019 -3.561 -2.332 1.00 35.30 C ATOM 27 C TRP A 2 4.903 -3.472 -3.571 1.00 13.11 C ATOM 28 O TRP A 2 4.683 -4.179 -4.554 1.00 54.01 O ATOM 29 CB TRP A 2 3.610 -5.015 -2.085 1.00 43.44 C ATOM 30 CG TRP A 2 4.397 -5.675 -0.994 1.00 34.42 C ATOM 31 CD1 TRP A 2 5.756 -5.696 -0.860 1.00 35.11 C ATOM 32 CD2 TRP A 2 3.871 -6.412 0.115 1.00 32.43 C ATOM 33 NE1 TRP A 2 6.106 -6.402 0.266 1.00 43.23 N ATOM 34 CE2 TRP A 2 4.968 -6.851 0.882 1.00 43.21 C ATOM 35 CE3 TRP A 2 2.580 -6.743 0.537 1.00 62.03 C ATOM 36 CZ2 TRP A 2 4.812 -7.603 2.043 1.00 12.43 C ATOM 37 CZ3 TRP A 2 2.426 -7.489 1.689 1.00 25.54 C ATOM 38 CH2 TRP A 2 3.537 -7.912 2.432 1.00 12.14 C ATOM 0 H TRP A 2 2.107 -3.115 -3.071 1.00 41.21 H new ATOM 0 HA TRP A 2 4.589 -3.200 -1.476 1.00 35.30 H new ATOM 0 HB2 TRP A 2 2.551 -5.049 -1.831 1.00 43.44 H new ATOM 0 HB3 TRP A 2 3.735 -5.582 -3.008 1.00 43.44 H new ATOM 0 HD1 TRP A 2 6.453 -5.227 -1.539 1.00 35.11 H new ATOM 0 HE1 TRP A 2 7.059 -6.565 0.591 1.00 43.23 H new ATOM 0 HE3 TRP A 2 1.718 -6.421 -0.028 1.00 62.03 H new ATOM 0 HZ2 TRP A 2 5.667 -7.931 2.616 1.00 12.43 H new ATOM 0 HZ3 TRP A 2 1.433 -7.751 2.023 1.00 25.54 H new ATOM 0 HH2 TRP A 2 3.384 -8.493 3.329 1.00 12.14 H new ATOM 49 N SER A 3 5.904 -2.599 -3.517 1.00 15.23 N ATOM 50 CA SER A 3 6.819 -2.415 -4.637 1.00 30.02 C ATOM 51 C SER A 3 7.806 -3.575 -4.728 1.00 75.21 C ATOM 52 O SER A 3 8.909 -3.510 -4.186 1.00 1.23 O ATOM 53 CB SER A 3 7.579 -1.095 -4.491 1.00 34.13 C ATOM 54 OG SER A 3 6.695 -0.028 -4.192 1.00 72.43 O ATOM 0 H SER A 3 6.102 -2.008 -2.709 1.00 15.23 H new ATOM 0 HA SER A 3 6.230 -2.388 -5.554 1.00 30.02 H new ATOM 0 HB2 SER A 3 8.324 -1.186 -3.701 1.00 34.13 H new ATOM 0 HB3 SER A 3 8.117 -0.878 -5.413 1.00 34.13 H new ATOM 0 HG SER A 3 7.205 0.804 -4.102 1.00 72.43 H new ATOM 60 N ILE A 4 7.399 -4.636 -5.418 1.00 4.14 N ATOM 61 CA ILE A 4 8.247 -5.810 -5.581 1.00 61.33 C ATOM 62 C ILE A 4 8.507 -6.100 -7.056 1.00 12.32 C ATOM 63 O ILE A 4 7.695 -6.736 -7.728 1.00 73.31 O ATOM 64 CB ILE A 4 7.617 -7.055 -4.929 1.00 12.12 C ATOM 65 CG1 ILE A 4 6.227 -7.316 -5.514 1.00 24.01 C ATOM 66 CG2 ILE A 4 7.538 -6.879 -3.420 1.00 15.13 C ATOM 67 CD1 ILE A 4 5.200 -7.712 -4.477 1.00 13.11 C ATOM 0 H ILE A 4 6.488 -4.706 -5.872 1.00 4.14 H new ATOM 0 HA ILE A 4 9.191 -5.588 -5.084 1.00 61.33 H new ATOM 0 HB ILE A 4 8.248 -7.918 -5.142 1.00 12.12 H new ATOM 0 HG12 ILE A 4 5.884 -6.419 -6.029 1.00 24.01 H new ATOM 0 HG13 ILE A 4 6.299 -8.105 -6.262 1.00 24.01 H new ATOM 0 HG21 ILE A 4 7.091 -7.767 -2.973 1.00 15.13 H new ATOM 0 HG22 ILE A 4 8.541 -6.736 -3.017 1.00 15.13 H new ATOM 0 HG23 ILE A 4 6.926 -6.008 -3.187 1.00 15.13 H new ATOM 0 HD11 ILE A 4 4.239 -7.881 -4.963 1.00 13.11 H new ATOM 0 HD12 ILE A 4 5.521 -8.627 -3.978 1.00 13.11 H new ATOM 0 HD13 ILE A 4 5.099 -6.914 -3.741 1.00 13.11 H new ATOM 79 N THR A 5 9.646 -5.629 -7.554 1.00 60.11 N ATOM 80 CA THR A 5 10.014 -5.837 -8.949 1.00 21.43 C ATOM 81 C THR A 5 10.657 -7.205 -9.149 1.00 50.13 C ATOM 82 O THR A 5 10.338 -7.920 -10.100 1.00 13.11 O ATOM 83 CB THR A 5 10.986 -4.749 -9.442 1.00 13.30 C ATOM 84 OG1 THR A 5 11.299 -4.961 -10.823 1.00 1.10 O ATOM 85 CG2 THR A 5 12.266 -4.753 -8.620 1.00 14.32 C ATOM 0 H THR A 5 10.330 -5.101 -7.012 1.00 60.11 H new ATOM 0 HA THR A 5 9.094 -5.782 -9.530 1.00 21.43 H new ATOM 0 HB THR A 5 10.501 -3.780 -9.324 1.00 13.30 H new ATOM 0 HG1 THR A 5 11.916 -4.264 -11.129 1.00 1.10 H new ATOM 0 HG21 THR A 5 12.937 -3.976 -8.987 1.00 14.32 H new ATOM 0 HG22 THR A 5 12.027 -4.562 -7.574 1.00 14.32 H new ATOM 0 HG23 THR A 5 12.753 -5.724 -8.709 1.00 14.32 H new ATOM 93 N THR A 6 11.565 -7.565 -8.248 1.00 1.05 N ATOM 94 CA THR A 6 12.253 -8.847 -8.326 1.00 25.22 C ATOM 95 C THR A 6 12.030 -9.669 -7.062 1.00 34.51 C ATOM 96 O THR A 6 11.854 -10.887 -7.125 1.00 42.32 O ATOM 97 CB THR A 6 13.767 -8.660 -8.541 1.00 41.14 C ATOM 98 OG1 THR A 6 14.054 -8.558 -9.941 1.00 13.33 O ATOM 99 CG2 THR A 6 14.547 -9.821 -7.942 1.00 52.34 C ATOM 0 H THR A 6 11.841 -6.986 -7.455 1.00 1.05 H new ATOM 0 HA THR A 6 11.834 -9.378 -9.181 1.00 25.22 H new ATOM 0 HB THR A 6 14.072 -7.741 -8.040 1.00 41.14 H new ATOM 0 HG1 THR A 6 15.018 -8.438 -10.069 1.00 13.33 H new ATOM 0 HG21 THR A 6 15.613 -9.666 -8.106 1.00 52.34 H new ATOM 0 HG22 THR A 6 14.349 -9.878 -6.872 1.00 52.34 H new ATOM 0 HG23 THR A 6 14.238 -10.751 -8.418 1.00 52.34 H new ATOM 107 N ILE A 7 12.036 -8.998 -5.916 1.00 3.43 N ATOM 108 CA ILE A 7 11.832 -9.667 -4.637 1.00 71.11 C ATOM 109 C ILE A 7 10.523 -10.450 -4.630 1.00 24.14 C ATOM 110 O ILE A 7 10.325 -11.341 -3.803 1.00 0.34 O ATOM 111 CB ILE A 7 11.822 -8.662 -3.470 1.00 43.24 C ATOM 112 CG1 ILE A 7 12.508 -9.265 -2.243 1.00 45.01 C ATOM 113 CG2 ILE A 7 10.396 -8.250 -3.138 1.00 31.23 C ATOM 114 CD1 ILE A 7 12.938 -8.234 -1.223 1.00 51.21 C ATOM 0 H ILE A 7 12.180 -7.991 -5.847 1.00 3.43 H new ATOM 0 HA ILE A 7 12.666 -10.356 -4.505 1.00 71.11 H new ATOM 0 HB ILE A 7 12.375 -7.772 -3.771 1.00 43.24 H new ATOM 0 HG12 ILE A 7 11.828 -9.973 -1.768 1.00 45.01 H new ATOM 0 HG13 ILE A 7 13.382 -9.830 -2.567 1.00 45.01 H new ATOM 0 HG21 ILE A 7 10.406 -7.540 -2.311 1.00 31.23 H new ATOM 0 HG22 ILE A 7 9.939 -7.784 -4.011 1.00 31.23 H new ATOM 0 HG23 ILE A 7 9.820 -9.130 -2.853 1.00 31.23 H new ATOM 0 HD11 ILE A 7 13.417 -8.733 -0.381 1.00 51.21 H new ATOM 0 HD12 ILE A 7 13.642 -7.540 -1.682 1.00 51.21 H new ATOM 0 HD13 ILE A 7 12.065 -7.685 -0.871 1.00 51.21 H new ATOM 126 N HIS A 8 9.633 -10.113 -5.558 1.00 22.45 N ATOM 127 CA HIS A 8 8.343 -10.787 -5.660 1.00 4.23 C ATOM 128 C HIS A 8 8.522 -12.302 -5.682 1.00 11.11 C ATOM 129 O HIS A 8 7.616 -13.049 -5.315 1.00 55.53 O ATOM 130 CB HIS A 8 7.604 -10.330 -6.918 1.00 21.22 C ATOM 131 CG HIS A 8 6.129 -10.587 -6.872 1.00 64.34 C ATOM 132 ND1 HIS A 8 5.256 -10.130 -7.836 1.00 73.13 N ATOM 133 CD2 HIS A 8 5.375 -11.260 -5.972 1.00 63.52 C ATOM 134 CE1 HIS A 8 4.028 -10.509 -7.530 1.00 31.30 C ATOM 135 NE2 HIS A 8 4.073 -11.197 -6.403 1.00 61.34 N ATOM 0 H HIS A 8 9.781 -9.378 -6.250 1.00 22.45 H new ATOM 0 HA HIS A 8 7.751 -10.522 -4.784 1.00 4.23 H new ATOM 0 HB2 HIS A 8 7.774 -9.263 -7.062 1.00 21.22 H new ATOM 0 HB3 HIS A 8 8.027 -10.840 -7.783 1.00 21.22 H new ATOM 0 HD1 HIS A 8 5.517 -9.584 -8.657 1.00 73.13 H new ATOM 0 HD2 HIS A 8 5.731 -11.755 -5.080 1.00 63.52 H new ATOM 0 HE1 HIS A 8 3.139 -10.293 -8.104 1.00 31.30 H new ATOM 143 N ASN A 9 9.696 -12.748 -6.115 1.00 64.33 N ATOM 144 CA ASN A 9 9.993 -14.174 -6.187 1.00 31.54 C ATOM 145 C ASN A 9 10.237 -14.750 -4.795 1.00 10.43 C ATOM 146 O ASN A 9 9.798 -15.857 -4.483 1.00 34.33 O ATOM 147 CB ASN A 9 11.216 -14.419 -7.073 1.00 52.41 C ATOM 148 CG ASN A 9 10.849 -14.559 -8.538 1.00 22.31 C ATOM 149 OD1 ASN A 9 10.522 -13.577 -9.204 1.00 75.53 O ATOM 150 ND2 ASN A 9 10.903 -15.785 -9.046 1.00 33.11 N ATOM 0 H ASN A 9 10.458 -12.143 -6.421 1.00 64.33 H new ATOM 0 HA ASN A 9 9.130 -14.677 -6.624 1.00 31.54 H new ATOM 0 HB2 ASN A 9 11.919 -13.594 -6.954 1.00 52.41 H new ATOM 0 HB3 ASN A 9 11.727 -15.323 -6.741 1.00 52.41 H new ATOM 0 HD21 ASN A 9 10.668 -15.942 -10.026 1.00 33.11 H new ATOM 0 HD22 ASN A 9 11.180 -16.570 -8.456 1.00 33.11 H new ATOM 157 N LEU A 10 10.939 -13.990 -3.962 1.00 5.24 N ATOM 158 CA LEU A 10 11.242 -14.423 -2.602 1.00 11.22 C ATOM 159 C LEU A 10 10.078 -14.122 -1.663 1.00 72.40 C ATOM 160 O LEU A 10 10.143 -14.404 -0.466 1.00 42.22 O ATOM 161 CB LEU A 10 12.511 -13.734 -2.096 1.00 54.43 C ATOM 162 CG LEU A 10 12.907 -14.034 -0.650 1.00 40.04 C ATOM 163 CD1 LEU A 10 12.869 -15.531 -0.386 1.00 73.25 C ATOM 164 CD2 LEU A 10 14.289 -13.473 -0.349 1.00 11.43 C ATOM 0 H LEU A 10 11.309 -13.071 -4.204 1.00 5.24 H new ATOM 0 HA LEU A 10 11.403 -15.501 -2.618 1.00 11.22 H new ATOM 0 HB2 LEU A 10 13.339 -14.020 -2.745 1.00 54.43 H new ATOM 0 HB3 LEU A 10 12.382 -12.657 -2.200 1.00 54.43 H new ATOM 0 HG LEU A 10 12.188 -13.551 0.011 1.00 40.04 H new ATOM 0 HD11 LEU A 10 13.154 -15.725 0.648 1.00 73.25 H new ATOM 0 HD12 LEU A 10 11.861 -15.906 -0.561 1.00 73.25 H new ATOM 0 HD13 LEU A 10 13.565 -16.036 -1.055 1.00 73.25 H new ATOM 0 HD21 LEU A 10 14.555 -13.696 0.684 1.00 11.43 H new ATOM 0 HD22 LEU A 10 15.020 -13.928 -1.018 1.00 11.43 H new ATOM 0 HD23 LEU A 10 14.284 -12.393 -0.498 1.00 11.43 H new ATOM 176 N PHE A 11 9.012 -13.551 -2.214 1.00 62.13 N ATOM 177 CA PHE A 11 7.832 -13.214 -1.427 1.00 3.44 C ATOM 178 C PHE A 11 6.621 -14.019 -1.888 1.00 64.33 C ATOM 179 O PHE A 11 5.856 -14.532 -1.072 1.00 32.10 O ATOM 180 CB PHE A 11 7.533 -11.717 -1.532 1.00 44.33 C ATOM 181 CG PHE A 11 8.253 -10.888 -0.507 1.00 43.13 C ATOM 182 CD1 PHE A 11 9.609 -10.632 -0.632 1.00 23.11 C ATOM 183 CD2 PHE A 11 7.574 -10.365 0.581 1.00 0.03 C ATOM 184 CE1 PHE A 11 10.275 -9.869 0.309 1.00 32.44 C ATOM 185 CE2 PHE A 11 8.234 -9.601 1.525 1.00 20.45 C ATOM 186 CZ PHE A 11 9.586 -9.354 1.390 1.00 22.31 C ATOM 0 H PHE A 11 8.941 -13.312 -3.203 1.00 62.13 H new ATOM 0 HA PHE A 11 8.038 -13.465 -0.386 1.00 3.44 H new ATOM 0 HB2 PHE A 11 7.808 -11.369 -2.528 1.00 44.33 H new ATOM 0 HB3 PHE A 11 6.460 -11.561 -1.425 1.00 44.33 H new ATOM 0 HD1 PHE A 11 10.152 -11.033 -1.475 1.00 23.11 H new ATOM 0 HD2 PHE A 11 6.517 -10.556 0.693 1.00 0.03 H new ATOM 0 HE1 PHE A 11 11.332 -9.676 0.199 1.00 32.44 H new ATOM 0 HE2 PHE A 11 7.693 -9.197 2.368 1.00 20.45 H new ATOM 0 HZ PHE A 11 10.104 -8.759 2.128 1.00 22.31 H new ATOM 196 N ARG A 12 6.455 -14.125 -3.203 1.00 30.34 N ATOM 197 CA ARG A 12 5.337 -14.866 -3.774 1.00 30.42 C ATOM 198 C ARG A 12 5.158 -16.208 -3.070 1.00 33.24 C ATOM 199 O ARG A 12 4.049 -16.737 -2.989 1.00 55.45 O ATOM 200 CB ARG A 12 5.557 -15.090 -5.271 1.00 41.41 C ATOM 201 CG ARG A 12 6.796 -15.910 -5.589 1.00 23.32 C ATOM 202 CD ARG A 12 6.995 -16.061 -7.089 1.00 4.21 C ATOM 203 NE ARG A 12 5.756 -16.423 -7.772 1.00 3.12 N ATOM 204 CZ ARG A 12 5.571 -16.285 -9.080 1.00 30.50 C ATOM 205 NH1 ARG A 12 6.540 -15.797 -9.842 1.00 75.04 N ATOM 206 NH2 ARG A 12 4.415 -16.637 -9.628 1.00 60.52 N ATOM 0 H ARG A 12 7.080 -13.707 -3.892 1.00 30.34 H new ATOM 0 HA ARG A 12 4.432 -14.276 -3.631 1.00 30.42 H new ATOM 0 HB2 ARG A 12 4.683 -15.592 -5.687 1.00 41.41 H new ATOM 0 HB3 ARG A 12 5.635 -14.122 -5.767 1.00 41.41 H new ATOM 0 HG2 ARG A 12 7.672 -15.432 -5.151 1.00 23.32 H new ATOM 0 HG3 ARG A 12 6.709 -16.895 -5.132 1.00 23.32 H new ATOM 0 HD2 ARG A 12 7.376 -15.126 -7.500 1.00 4.21 H new ATOM 0 HD3 ARG A 12 7.750 -16.824 -7.280 1.00 4.21 H new ATOM 0 HE ARG A 12 4.991 -16.802 -7.214 1.00 3.12 H new ATOM 0 HH11 ARG A 12 7.430 -15.527 -9.424 1.00 75.04 H new ATOM 0 HH12 ARG A 12 6.395 -15.692 -10.846 1.00 75.04 H new ATOM 0 HH21 ARG A 12 3.668 -17.014 -9.045 1.00 60.52 H new ATOM 0 HH22 ARG A 12 4.273 -16.531 -10.633 1.00 60.52 H new ATOM 220 N LYS A 13 6.257 -16.755 -2.561 1.00 14.12 N ATOM 221 CA LYS A 13 6.222 -18.034 -1.862 1.00 65.45 C ATOM 222 C LYS A 13 6.372 -17.837 -0.357 1.00 73.04 C ATOM 223 O LYS A 13 5.713 -18.511 0.436 1.00 51.12 O ATOM 224 CB LYS A 13 7.333 -18.951 -2.380 1.00 63.10 C ATOM 225 CG LYS A 13 7.079 -19.485 -3.779 1.00 41.32 C ATOM 226 CD LYS A 13 8.375 -19.873 -4.472 1.00 54.50 C ATOM 227 CE LYS A 13 8.549 -21.383 -4.524 1.00 14.33 C ATOM 228 NZ LYS A 13 8.472 -21.997 -3.169 1.00 52.51 N ATOM 0 H LYS A 13 7.183 -16.332 -2.620 1.00 14.12 H new ATOM 0 HA LYS A 13 5.255 -18.499 -2.055 1.00 65.45 H new ATOM 0 HB2 LYS A 13 8.276 -18.404 -2.375 1.00 63.10 H new ATOM 0 HB3 LYS A 13 7.448 -19.791 -1.695 1.00 63.10 H new ATOM 0 HG2 LYS A 13 6.421 -20.352 -3.724 1.00 41.32 H new ATOM 0 HG3 LYS A 13 6.562 -18.729 -4.370 1.00 41.32 H new ATOM 0 HD2 LYS A 13 8.382 -19.470 -5.485 1.00 54.50 H new ATOM 0 HD3 LYS A 13 9.218 -19.426 -3.945 1.00 54.50 H new ATOM 0 HE2 LYS A 13 7.779 -21.816 -5.163 1.00 14.33 H new ATOM 0 HE3 LYS A 13 9.511 -21.622 -4.977 1.00 14.33 H new ATOM 0 HZ1 LYS A 13 8.857 -22.963 -3.203 1.00 52.51 H new ATOM 0 HZ2 LYS A 13 9.025 -21.427 -2.498 1.00 52.51 H new ATOM 0 HZ3 LYS A 13 7.480 -22.031 -2.859 1.00 52.51 H new ATOM 242 N LEU A 14 7.240 -16.909 0.030 1.00 71.13 N ATOM 243 CA LEU A 14 7.474 -16.622 1.441 1.00 44.45 C ATOM 244 C LEU A 14 6.216 -16.066 2.100 1.00 70.14 C ATOM 245 O LEU A 14 5.781 -16.554 3.144 1.00 41.25 O ATOM 246 CB LEU A 14 8.626 -15.626 1.594 1.00 30.50 C ATOM 247 CG LEU A 14 8.877 -15.103 3.009 1.00 70.42 C ATOM 248 CD1 LEU A 14 7.960 -13.929 3.314 1.00 31.54 C ATOM 249 CD2 LEU A 14 8.683 -16.214 4.030 1.00 32.44 C ATOM 0 H LEU A 14 7.793 -16.343 -0.613 1.00 71.13 H new ATOM 0 HA LEU A 14 7.739 -17.556 1.937 1.00 44.45 H new ATOM 0 HB2 LEU A 14 9.540 -16.100 1.236 1.00 30.50 H new ATOM 0 HB3 LEU A 14 8.432 -14.774 0.942 1.00 30.50 H new ATOM 0 HG LEU A 14 9.909 -14.757 3.071 1.00 70.42 H new ATOM 0 HD11 LEU A 14 8.153 -13.570 4.325 1.00 31.54 H new ATOM 0 HD12 LEU A 14 8.148 -13.126 2.602 1.00 31.54 H new ATOM 0 HD13 LEU A 14 6.921 -14.249 3.234 1.00 31.54 H new ATOM 0 HD21 LEU A 14 8.866 -15.824 5.031 1.00 32.44 H new ATOM 0 HD22 LEU A 14 7.662 -16.591 3.968 1.00 32.44 H new ATOM 0 HD23 LEU A 14 9.382 -17.024 3.823 1.00 32.44 H new ATOM 261 N THR A 15 5.633 -15.043 1.482 1.00 73.51 N ATOM 262 CA THR A 15 4.424 -14.422 2.007 1.00 34.13 C ATOM 263 C THR A 15 3.190 -14.883 1.239 1.00 22.35 C ATOM 264 O THR A 15 2.223 -14.136 1.092 1.00 14.13 O ATOM 265 CB THR A 15 4.509 -12.885 1.944 1.00 33.42 C ATOM 266 OG1 THR A 15 3.336 -12.305 2.527 1.00 61.54 O ATOM 267 CG2 THR A 15 4.655 -12.410 0.507 1.00 63.14 C ATOM 0 H THR A 15 5.979 -14.627 0.617 1.00 73.51 H new ATOM 0 HA THR A 15 4.337 -14.732 3.048 1.00 34.13 H new ATOM 0 HB THR A 15 5.388 -12.568 2.506 1.00 33.42 H new ATOM 0 HG1 THR A 15 2.543 -12.614 2.042 1.00 61.54 H new ATOM 0 HG21 THR A 15 4.713 -11.322 0.488 1.00 63.14 H new ATOM 0 HG22 THR A 15 5.564 -12.830 0.076 1.00 63.14 H new ATOM 0 HG23 THR A 15 3.793 -12.738 -0.074 1.00 63.14 H new ATOM 275 N HIS A 16 3.230 -16.119 0.752 1.00 62.31 N ATOM 276 CA HIS A 16 2.114 -16.681 0.000 1.00 52.25 C ATOM 277 C HIS A 16 0.799 -16.477 0.745 1.00 14.43 C ATOM 278 O HIS A 16 -0.265 -16.384 0.133 1.00 53.41 O ATOM 279 CB HIS A 16 2.342 -18.171 -0.257 1.00 2.22 C ATOM 280 CG HIS A 16 2.325 -19.002 0.989 1.00 74.43 C ATOM 281 ND1 HIS A 16 1.370 -19.965 1.237 1.00 34.52 N ATOM 282 CD2 HIS A 16 3.154 -19.012 2.059 1.00 53.04 C ATOM 283 CE1 HIS A 16 1.611 -20.530 2.407 1.00 71.32 C ATOM 284 NE2 HIS A 16 2.689 -19.970 2.926 1.00 54.14 N ATOM 0 H HIS A 16 4.023 -16.750 0.865 1.00 62.31 H new ATOM 0 HA HIS A 16 2.054 -16.160 -0.956 1.00 52.25 H new ATOM 0 HB2 HIS A 16 1.573 -18.536 -0.938 1.00 2.22 H new ATOM 0 HB3 HIS A 16 3.301 -18.302 -0.759 1.00 2.22 H new ATOM 0 HD1 HIS A 16 0.598 -20.204 0.615 1.00 34.52 H new ATOM 0 HD2 HIS A 16 4.020 -18.383 2.204 1.00 53.04 H new ATOM 0 HE1 HIS A 16 1.026 -21.316 2.862 1.00 71.32 H new ATOM 292 N ARG A 17 0.880 -16.408 2.070 1.00 35.41 N ATOM 293 CA ARG A 17 -0.304 -16.217 2.899 1.00 35.30 C ATOM 294 C ARG A 17 -1.036 -14.934 2.515 1.00 63.30 C ATOM 295 O ARG A 17 -2.253 -14.830 2.673 1.00 2.52 O ATOM 296 CB ARG A 17 0.084 -16.172 4.378 1.00 61.40 C ATOM 297 CG ARG A 17 0.692 -17.469 4.888 1.00 41.24 C ATOM 298 CD ARG A 17 1.566 -17.232 6.110 1.00 54.13 C ATOM 299 NE ARG A 17 2.815 -17.984 6.043 1.00 25.33 N ATOM 300 CZ ARG A 17 2.887 -19.304 6.176 1.00 33.13 C ATOM 301 NH1 ARG A 17 1.785 -20.013 6.381 1.00 24.51 N ATOM 302 NH2 ARG A 17 4.061 -19.917 6.104 1.00 63.03 N ATOM 0 H ARG A 17 1.753 -16.482 2.592 1.00 35.41 H new ATOM 0 HA ARG A 17 -0.973 -17.061 2.732 1.00 35.30 H new ATOM 0 HB2 ARG A 17 0.796 -15.361 4.534 1.00 61.40 H new ATOM 0 HB3 ARG A 17 -0.801 -15.938 4.970 1.00 61.40 H new ATOM 0 HG2 ARG A 17 -0.103 -18.171 5.139 1.00 41.24 H new ATOM 0 HG3 ARG A 17 1.286 -17.929 4.098 1.00 41.24 H new ATOM 0 HD2 ARG A 17 1.787 -16.168 6.196 1.00 54.13 H new ATOM 0 HD3 ARG A 17 1.019 -17.518 7.008 1.00 54.13 H new ATOM 0 HE ARG A 17 3.680 -17.468 5.885 1.00 25.33 H new ATOM 0 HH11 ARG A 17 0.880 -19.545 6.437 1.00 24.51 H new ATOM 0 HH12 ARG A 17 1.842 -21.026 6.483 1.00 24.51 H new ATOM 0 HH21 ARG A 17 4.911 -19.375 5.946 1.00 63.03 H new ATOM 0 HH22 ARG A 17 4.114 -20.930 6.206 1.00 63.03 H new ATOM 316 N LEU A 18 -0.286 -13.961 2.010 1.00 0.35 N ATOM 317 CA LEU A 18 -0.862 -12.684 1.604 1.00 53.31 C ATOM 318 C LEU A 18 -1.021 -12.616 0.088 1.00 12.24 C ATOM 319 O LEU A 18 -2.020 -12.105 -0.419 1.00 43.33 O ATOM 320 CB LEU A 18 0.016 -11.528 2.088 1.00 35.43 C ATOM 321 CG LEU A 18 0.502 -11.616 3.535 1.00 14.35 C ATOM 322 CD1 LEU A 18 1.050 -10.274 3.996 1.00 33.14 C ATOM 323 CD2 LEU A 18 -0.625 -12.076 4.449 1.00 25.34 C ATOM 0 H LEU A 18 0.722 -14.032 1.872 1.00 0.35 H new ATOM 0 HA LEU A 18 -1.849 -12.598 2.059 1.00 53.31 H new ATOM 0 HB2 LEU A 18 0.887 -11.462 1.436 1.00 35.43 H new ATOM 0 HB3 LEU A 18 -0.542 -10.599 1.969 1.00 35.43 H new ATOM 0 HG LEU A 18 1.306 -12.350 3.584 1.00 14.35 H new ATOM 0 HD11 LEU A 18 1.391 -10.355 5.028 1.00 33.14 H new ATOM 0 HD12 LEU A 18 1.886 -9.984 3.359 1.00 33.14 H new ATOM 0 HD13 LEU A 18 0.266 -9.519 3.932 1.00 33.14 H new ATOM 0 HD21 LEU A 18 -0.261 -12.133 5.475 1.00 25.34 H new ATOM 0 HD22 LEU A 18 -1.450 -11.365 4.395 1.00 25.34 H new ATOM 0 HD23 LEU A 18 -0.972 -13.059 4.132 1.00 25.34 H new ATOM 335 N PHE A 19 -0.031 -13.136 -0.629 1.00 73.51 N ATOM 336 CA PHE A 19 -0.062 -13.136 -2.087 1.00 64.30 C ATOM 337 C PHE A 19 -0.601 -14.460 -2.620 1.00 30.40 C ATOM 338 O PHE A 19 -0.174 -14.939 -3.671 1.00 53.31 O ATOM 339 CB PHE A 19 1.339 -12.881 -2.647 1.00 41.34 C ATOM 340 CG PHE A 19 1.646 -11.425 -2.852 1.00 43.22 C ATOM 341 CD1 PHE A 19 1.545 -10.527 -1.802 1.00 21.35 C ATOM 342 CD2 PHE A 19 2.036 -10.954 -4.096 1.00 13.33 C ATOM 343 CE1 PHE A 19 1.827 -9.187 -1.987 1.00 5.15 C ATOM 344 CE2 PHE A 19 2.320 -9.615 -4.287 1.00 12.45 C ATOM 345 CZ PHE A 19 2.214 -8.730 -3.231 1.00 43.10 C ATOM 0 H PHE A 19 0.803 -13.563 -0.225 1.00 73.51 H new ATOM 0 HA PHE A 19 -0.728 -12.336 -2.411 1.00 64.30 H new ATOM 0 HB2 PHE A 19 2.077 -13.308 -1.967 1.00 41.34 H new ATOM 0 HB3 PHE A 19 1.442 -13.403 -3.598 1.00 41.34 H new ATOM 0 HD1 PHE A 19 1.242 -10.879 -0.827 1.00 21.35 H new ATOM 0 HD2 PHE A 19 2.119 -11.641 -4.925 1.00 13.33 H new ATOM 0 HE1 PHE A 19 1.745 -8.498 -1.159 1.00 5.15 H new ATOM 0 HE2 PHE A 19 2.625 -9.261 -5.261 1.00 12.45 H new ATOM 0 HZ PHE A 19 2.433 -7.683 -3.379 1.00 43.10 H new ATOM 355 N ARG A 20 -1.541 -15.047 -1.887 1.00 32.43 N ATOM 356 CA ARG A 20 -2.138 -16.317 -2.284 1.00 11.12 C ATOM 357 C ARG A 20 -2.850 -16.186 -3.627 1.00 33.31 C ATOM 358 O ARG A 20 -2.942 -17.149 -4.388 1.00 71.52 O ATOM 359 CB ARG A 20 -3.123 -16.798 -1.217 1.00 13.54 C ATOM 360 CG ARG A 20 -4.306 -15.865 -1.016 1.00 15.22 C ATOM 361 CD ARG A 20 -4.629 -15.683 0.459 1.00 22.42 C ATOM 362 NE ARG A 20 -5.407 -14.472 0.705 1.00 72.35 N ATOM 363 CZ ARG A 20 -5.962 -14.180 1.875 1.00 34.24 C ATOM 364 NH1 ARG A 20 -5.825 -15.007 2.903 1.00 72.13 N ATOM 365 NH2 ARG A 20 -6.656 -13.058 2.021 1.00 72.44 N ATOM 0 H ARG A 20 -1.906 -14.664 -1.015 1.00 32.43 H new ATOM 0 HA ARG A 20 -1.338 -17.050 -2.386 1.00 11.12 H new ATOM 0 HB2 ARG A 20 -3.493 -17.785 -1.494 1.00 13.54 H new ATOM 0 HB3 ARG A 20 -2.594 -16.910 -0.270 1.00 13.54 H new ATOM 0 HG2 ARG A 20 -4.086 -14.896 -1.464 1.00 15.22 H new ATOM 0 HG3 ARG A 20 -5.178 -16.265 -1.534 1.00 15.22 H new ATOM 0 HD2 ARG A 20 -5.185 -16.549 0.818 1.00 22.42 H new ATOM 0 HD3 ARG A 20 -3.702 -15.640 1.030 1.00 22.42 H new ATOM 0 HE ARG A 20 -5.531 -13.814 -0.065 1.00 72.35 H new ATOM 0 HH11 ARG A 20 -5.292 -15.870 2.796 1.00 72.13 H new ATOM 0 HH12 ARG A 20 -6.253 -14.780 3.801 1.00 72.13 H new ATOM 0 HH21 ARG A 20 -6.764 -12.419 1.234 1.00 72.44 H new ATOM 0 HH22 ARG A 20 -7.082 -12.835 2.921 1.00 72.44 H new ATOM 379 N ARG A 21 -3.353 -14.989 -3.910 1.00 60.24 N ATOM 380 CA ARG A 21 -4.058 -14.733 -5.160 1.00 73.24 C ATOM 381 C ARG A 21 -3.120 -14.884 -6.355 1.00 15.24 C ATOM 382 O ARG A 21 -3.447 -14.472 -7.468 1.00 24.00 O ATOM 383 CB ARG A 21 -4.666 -13.329 -5.149 1.00 71.35 C ATOM 384 CG ARG A 21 -3.630 -12.217 -5.157 1.00 72.12 C ATOM 385 CD ARG A 21 -4.075 -11.036 -4.309 1.00 41.22 C ATOM 386 NE ARG A 21 -5.363 -10.503 -4.745 1.00 30.20 N ATOM 387 CZ ARG A 21 -5.521 -9.764 -5.838 1.00 32.54 C ATOM 388 NH1 ARG A 21 -4.477 -9.473 -6.601 1.00 54.34 N ATOM 389 NH2 ARG A 21 -6.726 -9.316 -6.168 1.00 65.33 N ATOM 0 H ARG A 21 -3.285 -14.181 -3.291 1.00 60.24 H new ATOM 0 HA ARG A 21 -4.858 -15.467 -5.254 1.00 73.24 H new ATOM 0 HB2 ARG A 21 -5.314 -13.216 -6.018 1.00 71.35 H new ATOM 0 HB3 ARG A 21 -5.295 -13.222 -4.265 1.00 71.35 H new ATOM 0 HG2 ARG A 21 -2.681 -12.599 -4.781 1.00 72.12 H new ATOM 0 HG3 ARG A 21 -3.457 -11.886 -6.181 1.00 72.12 H new ATOM 0 HD2 ARG A 21 -4.145 -11.345 -3.266 1.00 41.22 H new ATOM 0 HD3 ARG A 21 -3.322 -10.250 -4.359 1.00 41.22 H new ATOM 0 HE ARG A 21 -6.186 -10.709 -4.179 1.00 30.20 H new ATOM 0 HH11 ARG A 21 -3.550 -9.816 -6.350 1.00 54.34 H new ATOM 0 HH12 ARG A 21 -4.601 -8.906 -7.440 1.00 54.34 H new ATOM 0 HH21 ARG A 21 -7.531 -9.539 -5.583 1.00 65.33 H new ATOM 0 HH22 ARG A 21 -6.847 -8.749 -7.007 1.00 65.33 H new TER 403 ARG A 21