USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 161 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 4 LYS NZ :NH3+ -133:sc= -1.43 (180deg=-2.11) USER MOD Single : A 7 ASN : amide:sc= 0.641 K(o=0.64,f=-0.062) USER MOD Single : A 9 CYS SG : rot 83:sc= 0.552 USER MOD Single : A 13 LYS NZ :NH3+ 160:sc= -0.0295 (180deg=-0.256) USER MOD Single : A 14 ASN : amide:sc= -0.343 X(o=-0.34,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 1.727 -1.104 -2.095 1.00 71.31 N ATOM 18 CA LEU A 2 1.973 -2.526 -2.312 1.00 1.31 C ATOM 19 C LEU A 2 1.292 -3.008 -3.589 1.00 2.31 C ATOM 20 O LEU A 2 1.923 -3.629 -4.443 1.00 24.42 O ATOM 21 CB LEU A 2 1.473 -3.338 -1.116 1.00 64.21 C ATOM 22 CG LEU A 2 2.140 -4.697 -0.902 1.00 64.43 C ATOM 23 CD1 LEU A 2 1.838 -5.629 -2.066 1.00 21.24 C ATOM 24 CD2 LEU A 2 3.643 -4.532 -0.725 1.00 72.34 C ATOM 0 HA LEU A 2 3.048 -2.672 -2.419 1.00 1.31 H new ATOM 0 HB2 LEU A 2 1.611 -2.742 -0.214 1.00 64.21 H new ATOM 0 HB3 LEU A 2 0.401 -3.496 -1.232 1.00 64.21 H new ATOM 0 HG LEU A 2 1.734 -5.140 0.007 1.00 64.43 H new ATOM 0 HD11 LEU A 2 2.321 -6.591 -1.896 1.00 21.24 H new ATOM 0 HD12 LEU A 2 0.761 -5.773 -2.147 1.00 21.24 H new ATOM 0 HD13 LEU A 2 2.216 -5.191 -2.990 1.00 21.24 H new ATOM 0 HD21 LEU A 2 4.101 -5.509 -0.574 1.00 72.34 H new ATOM 0 HD22 LEU A 2 4.065 -4.067 -1.616 1.00 72.34 H new ATOM 0 HD23 LEU A 2 3.840 -3.901 0.142 1.00 72.34 H new ATOM 36 N GLU A 3 0.002 -2.714 -3.712 1.00 75.33 N ATOM 37 CA GLU A 3 -0.764 -3.117 -4.886 1.00 62.14 C ATOM 38 C GLU A 3 -0.122 -2.583 -6.164 1.00 14.54 C ATOM 39 O GLU A 3 -0.278 -3.161 -7.239 1.00 41.25 O ATOM 40 CB GLU A 3 -2.206 -2.617 -4.779 1.00 1.22 C ATOM 41 CG GLU A 3 -2.357 -1.131 -5.060 1.00 74.41 C ATOM 42 CD GLU A 3 -3.394 -0.472 -4.171 1.00 61.11 C ATOM 43 OE1 GLU A 3 -4.454 -1.090 -3.939 1.00 13.33 O ATOM 44 OE2 GLU A 3 -3.145 0.661 -3.708 1.00 73.51 O ATOM 0 H GLU A 3 -0.535 -2.199 -3.014 1.00 75.33 H new ATOM 0 HA GLU A 3 -0.768 -4.206 -4.929 1.00 62.14 H new ATOM 0 HB2 GLU A 3 -2.828 -3.176 -5.478 1.00 1.22 H new ATOM 0 HB3 GLU A 3 -2.582 -2.829 -3.778 1.00 1.22 H new ATOM 0 HG2 GLU A 3 -1.395 -0.638 -4.917 1.00 74.41 H new ATOM 0 HG3 GLU A 3 -2.636 -0.989 -6.104 1.00 74.41 H new ATOM 51 N LYS A 4 0.599 -1.474 -6.037 1.00 40.12 N ATOM 52 CA LYS A 4 1.266 -0.860 -7.179 1.00 55.33 C ATOM 53 C LYS A 4 2.516 -1.643 -7.565 1.00 44.30 C ATOM 54 O LYS A 4 2.977 -1.573 -8.705 1.00 35.13 O ATOM 55 CB LYS A 4 1.637 0.590 -6.860 1.00 53.33 C ATOM 56 CG LYS A 4 0.637 1.604 -7.389 1.00 10.45 C ATOM 57 CD LYS A 4 0.709 1.723 -8.902 1.00 23.53 C ATOM 58 CE LYS A 4 1.726 2.770 -9.331 1.00 74.51 C ATOM 59 NZ LYS A 4 3.050 2.163 -9.639 1.00 43.01 N ATOM 0 H LYS A 4 0.736 -0.982 -5.154 1.00 40.12 H new ATOM 0 HA LYS A 4 0.575 -0.875 -8.022 1.00 55.33 H new ATOM 0 HB2 LYS A 4 1.722 0.705 -5.779 1.00 53.33 H new ATOM 0 HB3 LYS A 4 2.619 0.806 -7.282 1.00 53.33 H new ATOM 0 HG2 LYS A 4 -0.370 1.310 -7.094 1.00 10.45 H new ATOM 0 HG3 LYS A 4 0.831 2.577 -6.937 1.00 10.45 H new ATOM 0 HD2 LYS A 4 0.976 0.757 -9.332 1.00 23.53 H new ATOM 0 HD3 LYS A 4 -0.273 1.986 -9.295 1.00 23.53 H new ATOM 0 HE2 LYS A 4 1.355 3.298 -10.210 1.00 74.51 H new ATOM 0 HE3 LYS A 4 1.841 3.510 -8.539 1.00 74.51 H new ATOM 0 HZ1 LYS A 4 3.801 2.713 -9.175 1.00 43.01 H new ATOM 0 HZ2 LYS A 4 3.073 1.184 -9.290 1.00 43.01 H new ATOM 0 HZ3 LYS A 4 3.203 2.167 -10.668 1.00 43.01 H new ATOM 73 N TRP A 5 3.060 -2.387 -6.609 1.00 64.55 N ATOM 74 CA TRP A 5 4.258 -3.185 -6.851 1.00 13.14 C ATOM 75 C TRP A 5 3.893 -4.572 -7.369 1.00 11.51 C ATOM 76 O TRP A 5 4.657 -5.187 -8.113 1.00 11.13 O ATOM 77 CB TRP A 5 5.081 -3.307 -5.567 1.00 41.34 C ATOM 78 CG TRP A 5 5.437 -1.983 -4.962 1.00 43.32 C ATOM 79 CD1 TRP A 5 5.278 -1.608 -3.659 1.00 24.25 C ATOM 80 CD2 TRP A 5 6.011 -0.858 -5.638 1.00 34.12 C ATOM 81 NE1 TRP A 5 5.718 -0.318 -3.483 1.00 64.30 N ATOM 82 CE2 TRP A 5 6.173 0.164 -4.682 1.00 22.21 C ATOM 83 CE3 TRP A 5 6.404 -0.615 -6.956 1.00 63.44 C ATOM 84 CZ2 TRP A 5 6.711 1.407 -5.005 1.00 71.44 C ATOM 85 CZ3 TRP A 5 6.938 0.619 -7.276 1.00 34.20 C ATOM 86 CH2 TRP A 5 7.088 1.617 -6.304 1.00 33.20 C ATOM 0 H TRP A 5 2.692 -2.455 -5.660 1.00 64.55 H new ATOM 0 HA TRP A 5 4.854 -2.680 -7.611 1.00 13.14 H new ATOM 0 HB2 TRP A 5 4.520 -3.892 -4.838 1.00 41.34 H new ATOM 0 HB3 TRP A 5 5.996 -3.858 -5.782 1.00 41.34 H new ATOM 0 HD1 TRP A 5 4.867 -2.233 -2.881 1.00 24.25 H new ATOM 0 HE1 TRP A 5 5.708 0.197 -2.603 1.00 64.30 H new ATOM 0 HE3 TRP A 5 6.293 -1.378 -7.712 1.00 63.44 H new ATOM 0 HZ2 TRP A 5 6.827 2.178 -4.257 1.00 71.44 H new ATOM 0 HZ3 TRP A 5 7.245 0.817 -8.292 1.00 34.20 H new ATOM 0 HH2 TRP A 5 7.509 2.571 -6.585 1.00 33.20 H new ATOM 97 N ARG A 6 2.721 -5.058 -6.972 1.00 5.32 N ATOM 98 CA ARG A 6 2.257 -6.373 -7.396 1.00 53.23 C ATOM 99 C ARG A 6 1.587 -6.297 -8.766 1.00 25.24 C ATOM 100 O ARG A 6 1.482 -7.299 -9.472 1.00 15.04 O ATOM 101 CB ARG A 6 1.279 -6.947 -6.370 1.00 34.22 C ATOM 102 CG ARG A 6 1.367 -8.458 -6.223 1.00 40.51 C ATOM 103 CD ARG A 6 0.035 -9.055 -5.796 1.00 42.33 C ATOM 104 NE ARG A 6 -0.323 -8.675 -4.432 1.00 63.42 N ATOM 105 CZ ARG A 6 -1.562 -8.723 -3.957 1.00 74.24 C ATOM 106 NH1 ARG A 6 -2.557 -9.132 -4.732 1.00 74.24 N ATOM 107 NH2 ARG A 6 -1.809 -8.362 -2.705 1.00 2.43 N ATOM 0 H ARG A 6 2.076 -4.561 -6.358 1.00 5.32 H new ATOM 0 HA ARG A 6 3.123 -7.030 -7.470 1.00 53.23 H new ATOM 0 HB2 ARG A 6 1.469 -6.485 -5.401 1.00 34.22 H new ATOM 0 HB3 ARG A 6 0.263 -6.677 -6.658 1.00 34.22 H new ATOM 0 HG2 ARG A 6 1.678 -8.899 -7.170 1.00 40.51 H new ATOM 0 HG3 ARG A 6 2.132 -8.709 -5.488 1.00 40.51 H new ATOM 0 HD2 ARG A 6 -0.746 -8.725 -6.481 1.00 42.33 H new ATOM 0 HD3 ARG A 6 0.085 -10.141 -5.868 1.00 42.33 H new ATOM 0 HE ARG A 6 0.420 -8.355 -3.810 1.00 63.42 H new ATOM 0 HH11 ARG A 6 -2.372 -9.411 -5.695 1.00 74.24 H new ATOM 0 HH12 ARG A 6 -3.508 -9.168 -4.365 1.00 74.24 H new ATOM 0 HH21 ARG A 6 -1.047 -8.047 -2.105 1.00 2.43 H new ATOM 0 HH22 ARG A 6 -2.761 -8.400 -2.342 1.00 2.43 H new ATOM 121 N ASN A 7 1.137 -5.102 -9.133 1.00 43.12 N ATOM 122 CA ASN A 7 0.477 -4.896 -10.417 1.00 43.52 C ATOM 123 C ASN A 7 1.482 -4.470 -11.483 1.00 64.44 C ATOM 124 O ASN A 7 1.233 -4.617 -12.681 1.00 25.22 O ATOM 125 CB ASN A 7 -0.621 -3.839 -10.286 1.00 12.34 C ATOM 126 CG ASN A 7 -1.954 -4.438 -9.881 1.00 54.24 C ATOM 127 OD1 ASN A 7 -2.509 -5.279 -10.589 1.00 14.05 O ATOM 128 ND2 ASN A 7 -2.475 -4.006 -8.739 1.00 10.52 N ATOM 0 H ASN A 7 1.217 -4.262 -8.560 1.00 43.12 H new ATOM 0 HA ASN A 7 0.028 -5.841 -10.722 1.00 43.52 H new ATOM 0 HB2 ASN A 7 -0.320 -3.096 -9.547 1.00 12.34 H new ATOM 0 HB3 ASN A 7 -0.734 -3.317 -11.236 1.00 12.34 H new ATOM 0 HD21 ASN A 7 -3.371 -4.372 -8.416 1.00 10.52 H new ATOM 0 HD22 ASN A 7 -1.980 -3.308 -8.184 1.00 10.52 H new ATOM 135 N LEU A 8 2.619 -3.944 -11.041 1.00 12.34 N ATOM 136 CA LEU A 8 3.663 -3.498 -11.956 1.00 41.53 C ATOM 137 C LEU A 8 4.481 -4.679 -12.467 1.00 24.45 C ATOM 138 O LEU A 8 4.877 -4.716 -13.632 1.00 45.31 O ATOM 139 CB LEU A 8 4.580 -2.489 -11.262 1.00 64.14 C ATOM 140 CG LEU A 8 4.177 -1.019 -11.385 1.00 34.42 C ATOM 141 CD1 LEU A 8 5.042 -0.151 -10.485 1.00 22.31 C ATOM 142 CD2 LEU A 8 4.277 -0.557 -12.831 1.00 72.52 C ATOM 0 H LEU A 8 2.841 -3.816 -10.054 1.00 12.34 H new ATOM 0 HA LEU A 8 3.183 -3.017 -12.808 1.00 41.53 H new ATOM 0 HB2 LEU A 8 4.631 -2.743 -10.203 1.00 64.14 H new ATOM 0 HB3 LEU A 8 5.586 -2.604 -11.667 1.00 64.14 H new ATOM 0 HG LEU A 8 3.140 -0.919 -11.064 1.00 34.42 H new ATOM 0 HD11 LEU A 8 4.741 0.892 -10.586 1.00 22.31 H new ATOM 0 HD12 LEU A 8 4.919 -0.466 -9.449 1.00 22.31 H new ATOM 0 HD13 LEU A 8 6.088 -0.256 -10.774 1.00 22.31 H new ATOM 0 HD21 LEU A 8 3.986 0.491 -12.899 1.00 72.52 H new ATOM 0 HD22 LEU A 8 5.303 -0.672 -13.180 1.00 72.52 H new ATOM 0 HD23 LEU A 8 3.613 -1.158 -13.452 1.00 72.52 H new ATOM 154 N CYS A 9 4.729 -5.644 -11.588 1.00 30.03 N ATOM 155 CA CYS A 9 5.499 -6.829 -11.949 1.00 51.25 C ATOM 156 C CYS A 9 4.821 -7.593 -13.082 1.00 34.44 C ATOM 157 O CYS A 9 5.457 -8.379 -13.782 1.00 71.32 O ATOM 158 CB CYS A 9 5.672 -7.741 -10.734 1.00 41.11 C ATOM 159 SG CYS A 9 6.831 -7.111 -9.498 1.00 1.35 S ATOM 0 H CYS A 9 4.408 -5.629 -10.620 1.00 30.03 H new ATOM 0 HA CYS A 9 6.481 -6.503 -12.291 1.00 51.25 H new ATOM 0 HB2 CYS A 9 4.700 -7.889 -10.263 1.00 41.11 H new ATOM 0 HB3 CYS A 9 6.015 -8.719 -11.073 1.00 41.11 H new ATOM 0 HG CYS A 9 6.219 -6.269 -8.719 1.00 1.35 H new ATOM 165 N GLY A 10 3.523 -7.358 -13.254 1.00 22.13 N ATOM 166 CA GLY A 10 2.779 -8.033 -14.301 1.00 23.42 C ATOM 167 C GLY A 10 3.157 -7.548 -15.686 1.00 41.41 C ATOM 168 O GLY A 10 2.730 -8.118 -16.690 1.00 63.20 O ATOM 0 H GLY A 10 2.974 -6.712 -12.687 1.00 22.13 H new ATOM 0 HA2 GLY A 10 2.957 -9.106 -14.234 1.00 23.42 H new ATOM 0 HA3 GLY A 10 1.712 -7.876 -14.143 1.00 23.42 H new ATOM 172 N VAL A 11 3.959 -6.489 -15.742 1.00 1.10 N ATOM 173 CA VAL A 11 4.394 -5.926 -17.015 1.00 11.44 C ATOM 174 C VAL A 11 5.913 -5.807 -17.073 1.00 13.34 C ATOM 175 O VAL A 11 6.523 -6.013 -18.122 1.00 31.13 O ATOM 176 CB VAL A 11 3.772 -4.537 -17.256 1.00 33.53 C ATOM 177 CG1 VAL A 11 4.343 -3.908 -18.517 1.00 4.43 C ATOM 178 CG2 VAL A 11 2.256 -4.641 -17.341 1.00 44.14 C ATOM 0 H VAL A 11 4.320 -6.004 -14.921 1.00 1.10 H new ATOM 0 HA VAL A 11 4.056 -6.608 -17.795 1.00 11.44 H new ATOM 0 HB VAL A 11 4.023 -3.894 -16.413 1.00 33.53 H new ATOM 0 HG11 VAL A 11 3.892 -2.928 -18.671 1.00 4.43 H new ATOM 0 HG12 VAL A 11 5.422 -3.798 -18.412 1.00 4.43 H new ATOM 0 HG13 VAL A 11 4.124 -4.546 -19.373 1.00 4.43 H new ATOM 0 HG21 VAL A 11 1.832 -3.651 -17.511 1.00 44.14 H new ATOM 0 HG22 VAL A 11 1.982 -5.300 -18.165 1.00 44.14 H new ATOM 0 HG23 VAL A 11 1.866 -5.047 -16.407 1.00 44.14 H new ATOM 188 N VAL A 12 6.519 -5.473 -15.937 1.00 55.34 N ATOM 189 CA VAL A 12 7.967 -5.328 -15.858 1.00 1.31 C ATOM 190 C VAL A 12 8.666 -6.668 -16.059 1.00 55.24 C ATOM 191 O VAL A 12 9.872 -6.722 -16.297 1.00 63.42 O ATOM 192 CB VAL A 12 8.398 -4.735 -14.503 1.00 63.12 C ATOM 193 CG1 VAL A 12 9.888 -4.429 -14.504 1.00 42.52 C ATOM 194 CG2 VAL A 12 7.589 -3.487 -14.186 1.00 51.33 C ATOM 0 H VAL A 12 6.029 -5.298 -15.060 1.00 55.34 H new ATOM 0 HA VAL A 12 8.261 -4.646 -16.656 1.00 1.31 H new ATOM 0 HB VAL A 12 8.204 -5.473 -13.725 1.00 63.12 H new ATOM 0 HG11 VAL A 12 10.174 -4.011 -13.539 1.00 42.52 H new ATOM 0 HG12 VAL A 12 10.448 -5.347 -14.682 1.00 42.52 H new ATOM 0 HG13 VAL A 12 10.111 -3.709 -15.292 1.00 42.52 H new ATOM 0 HG21 VAL A 12 7.907 -3.082 -13.225 1.00 51.33 H new ATOM 0 HG22 VAL A 12 7.749 -2.742 -14.965 1.00 51.33 H new ATOM 0 HG23 VAL A 12 6.530 -3.742 -14.140 1.00 51.33 H new ATOM 204 N LYS A 13 7.899 -7.749 -15.963 1.00 53.32 N ATOM 205 CA LYS A 13 8.442 -9.091 -16.137 1.00 12.34 C ATOM 206 C LYS A 13 7.587 -9.903 -17.104 1.00 33.03 C ATOM 207 O LYS A 13 7.532 -11.129 -17.019 1.00 63.00 O ATOM 208 CB LYS A 13 8.525 -9.808 -14.787 1.00 42.41 C ATOM 209 CG LYS A 13 9.717 -9.384 -13.946 1.00 13.22 C ATOM 210 CD LYS A 13 11.010 -9.991 -14.464 1.00 54.24 C ATOM 211 CE LYS A 13 12.037 -10.147 -13.354 1.00 33.55 C ATOM 212 NZ LYS A 13 11.656 -11.220 -12.393 1.00 70.23 N ATOM 0 H LYS A 13 6.899 -7.722 -15.765 1.00 53.32 H new ATOM 0 HA LYS A 13 9.444 -8.999 -16.556 1.00 12.34 H new ATOM 0 HB2 LYS A 13 7.610 -9.618 -14.227 1.00 42.41 H new ATOM 0 HB3 LYS A 13 8.576 -10.883 -14.959 1.00 42.41 H new ATOM 0 HG2 LYS A 13 9.797 -8.297 -13.950 1.00 13.22 H new ATOM 0 HG3 LYS A 13 9.560 -9.689 -12.911 1.00 13.22 H new ATOM 0 HD2 LYS A 13 10.803 -10.964 -14.909 1.00 54.24 H new ATOM 0 HD3 LYS A 13 11.419 -9.360 -15.253 1.00 54.24 H new ATOM 0 HE2 LYS A 13 13.010 -10.377 -13.789 1.00 33.55 H new ATOM 0 HE3 LYS A 13 12.142 -9.202 -12.821 1.00 33.55 H new ATOM 0 HZ1 LYS A 13 12.498 -11.531 -11.868 1.00 70.23 H new ATOM 0 HZ2 LYS A 13 10.948 -10.853 -11.726 1.00 70.23 H new ATOM 0 HZ3 LYS A 13 11.256 -12.026 -12.914 1.00 70.23 H new ATOM 226 N ASN A 14 6.922 -9.211 -18.023 1.00 54.11 N ATOM 227 CA ASN A 14 6.070 -9.869 -19.007 1.00 52.12 C ATOM 228 C ASN A 14 6.648 -9.723 -20.411 1.00 50.15 C ATOM 229 O ASN A 14 6.188 -8.915 -21.218 1.00 53.33 O ATOM 230 CB ASN A 14 4.657 -9.284 -18.962 1.00 12.11 C ATOM 231 CG ASN A 14 3.595 -10.310 -19.306 1.00 72.34 C ATOM 232 OD1 ASN A 14 2.982 -10.907 -18.421 1.00 10.11 O ATOM 233 ND2 ASN A 14 3.373 -10.520 -20.599 1.00 35.54 N ATOM 0 H ASN A 14 6.957 -8.195 -18.107 1.00 54.11 H new ATOM 0 HA ASN A 14 6.025 -10.930 -18.760 1.00 52.12 H new ATOM 0 HB2 ASN A 14 4.464 -8.885 -17.966 1.00 12.11 H new ATOM 0 HB3 ASN A 14 4.590 -8.449 -19.659 1.00 12.11 H new ATOM 0 HD21 ASN A 14 2.671 -11.199 -20.892 1.00 35.54 H new ATOM 0 HD22 ASN A 14 3.905 -10.002 -21.298 1.00 35.54 H new ATOM 240 N PRO A 15 7.681 -10.524 -20.712 1.00 40.33 N ATOM 241 CA PRO A 15 8.344 -10.503 -22.020 1.00 32.44 C ATOM 242 C PRO A 15 7.459 -11.066 -23.127 1.00 0.41 C ATOM 243 O PRO A 15 7.818 -11.024 -24.304 1.00 75.00 O ATOM 244 CB PRO A 15 9.570 -11.396 -21.810 1.00 13.23 C ATOM 245 CG PRO A 15 9.188 -12.308 -20.696 1.00 34.40 C ATOM 246 CD PRO A 15 8.281 -11.511 -19.799 1.00 44.14 C ATOM 0 HA PRO A 15 8.587 -9.489 -22.338 1.00 32.44 H new ATOM 0 HB2 PRO A 15 9.812 -11.955 -22.714 1.00 13.23 H new ATOM 0 HB3 PRO A 15 10.450 -10.806 -21.555 1.00 13.23 H new ATOM 0 HG2 PRO A 15 8.681 -13.195 -21.075 1.00 34.40 H new ATOM 0 HG3 PRO A 15 10.069 -12.652 -20.154 1.00 34.40 H new ATOM 0 HD2 PRO A 15 7.523 -12.140 -19.333 1.00 44.14 H new ATOM 0 HD3 PRO A 15 8.835 -11.029 -18.993 1.00 44.14 H new ATOM 254 N LYS A 16 6.301 -11.591 -22.743 1.00 33.22 N ATOM 255 CA LYS A 16 5.363 -12.161 -23.703 1.00 15.33 C ATOM 256 C LYS A 16 4.813 -11.083 -24.632 1.00 4.11 C ATOM 257 O LYS A 16 4.793 -11.253 -25.851 1.00 41.41 O ATOM 258 CB LYS A 16 4.211 -12.854 -22.972 1.00 33.04 C ATOM 259 CG LYS A 16 4.648 -13.618 -21.734 1.00 62.31 C ATOM 260 CD LYS A 16 5.796 -14.566 -22.041 1.00 10.34 C ATOM 261 CE LYS A 16 5.406 -15.591 -23.094 1.00 62.11 C ATOM 262 NZ LYS A 16 6.224 -16.831 -22.990 1.00 73.41 N ATOM 0 H LYS A 16 5.989 -11.634 -21.773 1.00 33.22 H new ATOM 0 HA LYS A 16 5.899 -12.896 -24.304 1.00 15.33 H new ATOM 0 HB2 LYS A 16 3.472 -12.106 -22.685 1.00 33.04 H new ATOM 0 HB3 LYS A 16 3.718 -13.542 -23.658 1.00 33.04 H new ATOM 0 HG2 LYS A 16 4.953 -12.914 -20.960 1.00 62.31 H new ATOM 0 HG3 LYS A 16 3.804 -14.183 -21.337 1.00 62.31 H new ATOM 0 HD2 LYS A 16 6.657 -13.995 -22.389 1.00 10.34 H new ATOM 0 HD3 LYS A 16 6.100 -15.078 -21.128 1.00 10.34 H new ATOM 0 HE2 LYS A 16 4.351 -15.842 -22.984 1.00 62.11 H new ATOM 0 HE3 LYS A 16 5.529 -15.157 -24.086 1.00 62.11 H new ATOM 0 HZ1 LYS A 16 5.928 -17.505 -23.725 1.00 73.41 H new ATOM 0 HZ2 LYS A 16 7.229 -16.596 -23.120 1.00 73.41 H new ATOM 0 HZ3 LYS A 16 6.087 -17.259 -22.052 1.00 73.41 H new ATOM 276 N ARG A 17 4.370 -9.974 -24.048 1.00 64.21 N ATOM 277 CA ARG A 17 3.822 -8.869 -24.824 1.00 55.12 C ATOM 278 C ARG A 17 4.679 -7.616 -24.668 1.00 32.32 C ATOM 279 O ARG A 17 4.544 -6.660 -25.432 1.00 34.24 O ATOM 280 CB ARG A 17 2.385 -8.575 -24.387 1.00 42.34 C ATOM 281 CG ARG A 17 1.565 -7.848 -25.441 1.00 21.12 C ATOM 282 CD ARG A 17 1.081 -8.799 -26.524 1.00 34.53 C ATOM 283 NE ARG A 17 0.635 -8.087 -27.719 1.00 23.44 N ATOM 284 CZ ARG A 17 -0.560 -7.520 -27.833 1.00 52.11 C ATOM 285 NH1 ARG A 17 -1.425 -7.580 -26.830 1.00 73.42 N ATOM 286 NH2 ARG A 17 -0.892 -6.890 -28.953 1.00 13.34 N ATOM 0 H ARG A 17 4.380 -9.818 -23.040 1.00 64.21 H new ATOM 0 HA ARG A 17 3.823 -9.160 -25.874 1.00 55.12 H new ATOM 0 HB2 ARG A 17 1.891 -9.514 -24.138 1.00 42.34 H new ATOM 0 HB3 ARG A 17 2.406 -7.975 -23.477 1.00 42.34 H new ATOM 0 HG2 ARG A 17 0.709 -7.366 -24.969 1.00 21.12 H new ATOM 0 HG3 ARG A 17 2.167 -7.058 -25.891 1.00 21.12 H new ATOM 0 HD2 ARG A 17 1.885 -9.485 -26.790 1.00 34.53 H new ATOM 0 HD3 ARG A 17 0.262 -9.404 -26.136 1.00 34.53 H new ATOM 0 HE ARG A 17 1.277 -8.022 -28.509 1.00 23.44 H new ATOM 0 HH11 ARG A 17 -1.173 -8.063 -25.968 1.00 73.42 H new ATOM 0 HH12 ARG A 17 -2.342 -7.143 -26.921 1.00 73.42 H new ATOM 0 HH21 ARG A 17 -0.229 -6.841 -29.727 1.00 13.34 H new ATOM 0 HH22 ARG A 17 -1.810 -6.455 -29.040 1.00 13.34 H new ATOM 300 N ARG A 18 5.560 -7.629 -23.673 1.00 31.01 N ATOM 301 CA ARG A 18 6.438 -6.494 -23.415 1.00 53.23 C ATOM 302 C ARG A 18 7.862 -6.794 -23.872 1.00 44.51 C ATOM 303 O ARG A 18 8.112 -7.791 -24.549 1.00 74.21 O ATOM 304 CB ARG A 18 6.431 -6.145 -21.926 1.00 1.41 C ATOM 305 CG ARG A 18 5.057 -6.242 -21.283 1.00 61.45 C ATOM 306 CD ARG A 18 4.098 -5.214 -21.861 1.00 14.52 C ATOM 307 NE ARG A 18 4.671 -3.870 -21.861 1.00 73.21 N ATOM 308 CZ ARG A 18 4.237 -2.887 -22.641 1.00 44.55 C ATOM 309 NH1 ARG A 18 3.232 -3.095 -23.480 1.00 15.14 N ATOM 310 NH2 ARG A 18 4.810 -1.691 -22.584 1.00 64.00 N ATOM 0 H ARG A 18 5.685 -8.413 -23.032 1.00 31.01 H new ATOM 0 HA ARG A 18 6.065 -5.641 -23.982 1.00 53.23 H new ATOM 0 HB2 ARG A 18 7.116 -6.812 -21.402 1.00 1.41 H new ATOM 0 HB3 ARG A 18 6.812 -5.132 -21.797 1.00 1.41 H new ATOM 0 HG2 ARG A 18 4.653 -7.243 -21.434 1.00 61.45 H new ATOM 0 HG3 ARG A 18 5.146 -6.093 -20.207 1.00 61.45 H new ATOM 0 HD2 ARG A 18 3.835 -5.496 -22.881 1.00 14.52 H new ATOM 0 HD3 ARG A 18 3.174 -5.214 -21.282 1.00 14.52 H new ATOM 0 HE ARG A 18 5.447 -3.676 -21.227 1.00 73.21 H new ATOM 0 HH11 ARG A 18 2.789 -4.013 -23.528 1.00 15.14 H new ATOM 0 HH12 ARG A 18 2.901 -2.337 -24.078 1.00 15.14 H new ATOM 0 HH21 ARG A 18 5.584 -1.527 -21.941 1.00 64.00 H new ATOM 0 HH22 ARG A 18 4.476 -0.936 -23.184 1.00 64.00 H new