USER MOD reduce.3.24.130724 H: found=0, std=0, add=160, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 1.14 K(o=1.1,f=-0.027) USER MOD Single : A 9 CYS SG : rot 83:sc= 0.00457 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.295 X(o=-0.29,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 1.511 -1.453 -2.438 1.00 35.24 N ATOM 18 CA LEU A 2 1.676 -2.837 -2.869 1.00 54.14 C ATOM 19 C LEU A 2 0.982 -3.076 -4.207 1.00 24.42 C ATOM 20 O LEU A 2 1.527 -3.741 -5.088 1.00 55.51 O ATOM 21 CB LEU A 2 1.116 -3.792 -1.813 1.00 53.45 C ATOM 22 CG LEU A 2 1.725 -5.194 -1.786 1.00 1.32 C ATOM 23 CD1 LEU A 2 1.438 -5.926 -3.087 1.00 71.42 C ATOM 24 CD2 LEU A 2 3.224 -5.119 -1.533 1.00 51.03 C ATOM 0 HA LEU A 2 2.742 -3.029 -2.993 1.00 54.14 H new ATOM 0 HB2 LEU A 2 1.255 -3.338 -0.832 1.00 53.45 H new ATOM 0 HB3 LEU A 2 0.042 -3.887 -1.971 1.00 53.45 H new ATOM 0 HG LEU A 2 1.266 -5.753 -0.970 1.00 1.32 H new ATOM 0 HD11 LEU A 2 1.879 -6.922 -3.049 1.00 71.42 H new ATOM 0 HD12 LEU A 2 0.360 -6.012 -3.226 1.00 71.42 H new ATOM 0 HD13 LEU A 2 1.868 -5.370 -3.920 1.00 71.42 H new ATOM 0 HD21 LEU A 2 3.641 -6.126 -1.517 1.00 51.03 H new ATOM 0 HD22 LEU A 2 3.699 -4.542 -2.327 1.00 51.03 H new ATOM 0 HD23 LEU A 2 3.407 -4.635 -0.574 1.00 51.03 H new ATOM 36 N GLU A 3 -0.221 -2.529 -4.350 1.00 45.24 N ATOM 37 CA GLU A 3 -0.987 -2.682 -5.581 1.00 60.54 C ATOM 38 C GLU A 3 -0.202 -2.158 -6.780 1.00 63.12 C ATOM 39 O GLU A 3 -0.430 -2.573 -7.917 1.00 12.04 O ATOM 40 CB GLU A 3 -2.324 -1.946 -5.472 1.00 5.34 C ATOM 41 CG GLU A 3 -3.488 -2.849 -5.102 1.00 22.21 C ATOM 42 CD GLU A 3 -4.658 -2.083 -4.517 1.00 12.30 C ATOM 43 OE1 GLU A 3 -4.420 -1.062 -3.838 1.00 30.42 O ATOM 44 OE2 GLU A 3 -5.813 -2.504 -4.739 1.00 41.22 O ATOM 0 H GLU A 3 -0.686 -1.977 -3.629 1.00 45.24 H new ATOM 0 HA GLU A 3 -1.177 -3.745 -5.730 1.00 60.54 H new ATOM 0 HB2 GLU A 3 -2.235 -1.158 -4.725 1.00 5.34 H new ATOM 0 HB3 GLU A 3 -2.540 -1.460 -6.424 1.00 5.34 H new ATOM 0 HG2 GLU A 3 -3.819 -3.390 -5.989 1.00 22.21 H new ATOM 0 HG3 GLU A 3 -3.150 -3.594 -4.382 1.00 22.21 H new ATOM 51 N LYS A 4 0.725 -1.243 -6.518 1.00 50.52 N ATOM 52 CA LYS A 4 1.546 -0.660 -7.573 1.00 73.44 C ATOM 53 C LYS A 4 2.754 -1.542 -7.872 1.00 21.21 C ATOM 54 O LYS A 4 3.183 -1.655 -9.020 1.00 73.42 O ATOM 55 CB LYS A 4 2.011 0.741 -7.171 1.00 53.25 C ATOM 56 CG LYS A 4 0.986 1.826 -7.454 1.00 42.21 C ATOM 57 CD LYS A 4 1.030 2.270 -8.907 1.00 21.13 C ATOM 58 CE LYS A 4 2.261 3.116 -9.194 1.00 52.02 C ATOM 59 NZ LYS A 4 1.978 4.572 -9.058 1.00 34.55 N ATOM 0 H LYS A 4 0.927 -0.889 -5.583 1.00 50.52 H new ATOM 0 HA LYS A 4 0.938 -0.589 -8.475 1.00 73.44 H new ATOM 0 HB2 LYS A 4 2.248 0.745 -6.107 1.00 53.25 H new ATOM 0 HB3 LYS A 4 2.933 0.976 -7.703 1.00 53.25 H new ATOM 0 HG2 LYS A 4 -0.011 1.457 -7.216 1.00 42.21 H new ATOM 0 HG3 LYS A 4 1.172 2.682 -6.805 1.00 42.21 H new ATOM 0 HD2 LYS A 4 1.029 1.394 -9.556 1.00 21.13 H new ATOM 0 HD3 LYS A 4 0.132 2.841 -9.141 1.00 21.13 H new ATOM 0 HE2 LYS A 4 3.062 2.836 -8.509 1.00 52.02 H new ATOM 0 HE3 LYS A 4 2.617 2.908 -10.203 1.00 52.02 H new ATOM 0 HZ1 LYS A 4 2.842 5.114 -9.262 1.00 34.55 H new ATOM 0 HZ2 LYS A 4 1.232 4.845 -9.729 1.00 34.55 H new ATOM 0 HZ3 LYS A 4 1.662 4.775 -8.088 1.00 34.55 H new ATOM 73 N TRP A 5 3.297 -2.165 -6.832 1.00 60.03 N ATOM 74 CA TRP A 5 4.455 -3.038 -6.984 1.00 64.24 C ATOM 75 C TRP A 5 4.049 -4.384 -7.575 1.00 50.32 C ATOM 76 O TRP A 5 4.821 -5.012 -8.299 1.00 71.43 O ATOM 77 CB TRP A 5 5.143 -3.247 -5.634 1.00 43.13 C ATOM 78 CG TRP A 5 5.403 -1.969 -4.896 1.00 14.22 C ATOM 79 CD1 TRP A 5 5.098 -1.699 -3.592 1.00 54.02 C ATOM 80 CD2 TRP A 5 6.018 -0.787 -5.419 1.00 1.32 C ATOM 81 NE1 TRP A 5 5.486 -0.420 -3.273 1.00 64.23 N ATOM 82 CE2 TRP A 5 6.055 0.160 -4.376 1.00 55.24 C ATOM 83 CE3 TRP A 5 6.544 -0.436 -6.665 1.00 72.43 C ATOM 84 CZ2 TRP A 5 6.595 1.432 -4.545 1.00 54.22 C ATOM 85 CZ3 TRP A 5 7.079 0.827 -6.831 1.00 62.33 C ATOM 86 CH2 TRP A 5 7.102 1.748 -5.776 1.00 42.31 C ATOM 0 H TRP A 5 2.954 -2.082 -5.875 1.00 60.03 H new ATOM 0 HA TRP A 5 5.153 -2.557 -7.669 1.00 64.24 H new ATOM 0 HB2 TRP A 5 4.523 -3.896 -5.015 1.00 43.13 H new ATOM 0 HB3 TRP A 5 6.089 -3.766 -5.793 1.00 43.13 H new ATOM 0 HD1 TRP A 5 4.622 -2.389 -2.912 1.00 54.02 H new ATOM 0 HE1 TRP A 5 5.369 0.025 -2.363 1.00 64.23 H new ATOM 0 HE3 TRP A 5 6.533 -1.140 -7.484 1.00 72.43 H new ATOM 0 HZ2 TRP A 5 6.613 2.144 -3.733 1.00 54.22 H new ATOM 0 HZ3 TRP A 5 7.486 1.109 -7.791 1.00 62.33 H new ATOM 0 HH2 TRP A 5 7.528 2.727 -5.937 1.00 42.31 H new ATOM 97 N ARG A 6 2.833 -4.820 -7.262 1.00 43.20 N ATOM 98 CA ARG A 6 2.326 -6.092 -7.762 1.00 15.22 C ATOM 99 C ARG A 6 1.916 -5.976 -9.227 1.00 50.41 C ATOM 100 O ARG A 6 1.888 -6.967 -9.954 1.00 71.53 O ATOM 101 CB ARG A 6 1.133 -6.554 -6.923 1.00 32.11 C ATOM 102 CG ARG A 6 1.142 -8.044 -6.620 1.00 3.52 C ATOM 103 CD ARG A 6 -0.183 -8.500 -6.030 1.00 62.40 C ATOM 104 NE ARG A 6 -0.184 -8.435 -4.571 1.00 71.50 N ATOM 105 CZ ARG A 6 -1.289 -8.481 -3.834 1.00 65.23 C ATOM 106 NH1 ARG A 6 -2.474 -8.592 -4.417 1.00 71.23 N ATOM 107 NH2 ARG A 6 -1.208 -8.417 -2.511 1.00 52.54 N ATOM 0 H ARG A 6 2.181 -4.311 -6.665 1.00 43.20 H new ATOM 0 HA ARG A 6 3.125 -6.829 -7.684 1.00 15.22 H new ATOM 0 HB2 ARG A 6 1.124 -6.001 -5.984 1.00 32.11 H new ATOM 0 HB3 ARG A 6 0.211 -6.304 -7.449 1.00 32.11 H new ATOM 0 HG2 ARG A 6 1.345 -8.601 -7.534 1.00 3.52 H new ATOM 0 HG3 ARG A 6 1.949 -8.270 -5.923 1.00 3.52 H new ATOM 0 HD2 ARG A 6 -0.987 -7.877 -6.421 1.00 62.40 H new ATOM 0 HD3 ARG A 6 -0.388 -9.522 -6.347 1.00 62.40 H new ATOM 0 HE ARG A 6 0.712 -8.350 -4.092 1.00 71.50 H new ATOM 0 HH11 ARG A 6 -2.539 -8.642 -5.434 1.00 71.23 H new ATOM 0 HH12 ARG A 6 -3.321 -8.627 -3.849 1.00 71.23 H new ATOM 0 HH21 ARG A 6 -0.297 -8.332 -2.059 1.00 52.54 H new ATOM 0 HH22 ARG A 6 -2.056 -8.452 -1.946 1.00 52.54 H new ATOM 121 N ASN A 7 1.599 -4.757 -9.653 1.00 34.23 N ATOM 122 CA ASN A 7 1.189 -4.511 -11.031 1.00 23.43 C ATOM 123 C ASN A 7 2.388 -4.129 -11.894 1.00 74.32 C ATOM 124 O ASN A 7 2.374 -4.315 -13.112 1.00 22.52 O ATOM 125 CB ASN A 7 0.136 -3.403 -11.082 1.00 34.21 C ATOM 126 CG ASN A 7 -1.279 -3.947 -11.018 1.00 3.44 C ATOM 127 OD1 ASN A 7 -1.744 -4.609 -11.945 1.00 40.54 O ATOM 128 ND2 ASN A 7 -1.970 -3.668 -9.918 1.00 61.33 N ATOM 0 H ASN A 7 1.618 -3.925 -9.064 1.00 34.23 H new ATOM 0 HA ASN A 7 0.757 -5.431 -11.426 1.00 23.43 H new ATOM 0 HB2 ASN A 7 0.296 -2.715 -10.252 1.00 34.21 H new ATOM 0 HB3 ASN A 7 0.261 -2.829 -12.000 1.00 34.21 H new ATOM 0 HD21 ASN A 7 -2.927 -4.007 -9.817 1.00 61.33 H new ATOM 0 HD22 ASN A 7 -1.544 -3.115 -9.174 1.00 61.33 H new ATOM 135 N LEU A 8 3.423 -3.595 -11.256 1.00 50.22 N ATOM 136 CA LEU A 8 4.631 -3.187 -11.965 1.00 51.31 C ATOM 137 C LEU A 8 5.434 -4.402 -12.417 1.00 20.30 C ATOM 138 O LEU A 8 5.819 -4.506 -13.582 1.00 42.02 O ATOM 139 CB LEU A 8 5.494 -2.295 -11.071 1.00 52.42 C ATOM 140 CG LEU A 8 5.193 -0.796 -11.127 1.00 61.44 C ATOM 141 CD1 LEU A 8 5.913 -0.065 -10.005 1.00 42.13 C ATOM 142 CD2 LEU A 8 5.589 -0.223 -12.480 1.00 62.54 C ATOM 0 H LEU A 8 3.450 -3.434 -10.249 1.00 50.22 H new ATOM 0 HA LEU A 8 4.331 -2.624 -12.849 1.00 51.31 H new ATOM 0 HB2 LEU A 8 5.380 -2.630 -10.040 1.00 52.42 H new ATOM 0 HB3 LEU A 8 6.539 -2.446 -11.342 1.00 52.42 H new ATOM 0 HG LEU A 8 4.120 -0.655 -10.995 1.00 61.44 H new ATOM 0 HD11 LEU A 8 5.687 1.000 -10.061 1.00 42.13 H new ATOM 0 HD12 LEU A 8 5.581 -0.457 -9.044 1.00 42.13 H new ATOM 0 HD13 LEU A 8 6.988 -0.214 -10.105 1.00 42.13 H new ATOM 0 HD21 LEU A 8 5.368 0.844 -12.502 1.00 62.54 H new ATOM 0 HD22 LEU A 8 6.656 -0.376 -12.642 1.00 62.54 H new ATOM 0 HD23 LEU A 8 5.027 -0.726 -13.267 1.00 62.54 H new ATOM 154 N CYS A 9 5.681 -5.320 -11.489 1.00 1.33 N ATOM 155 CA CYS A 9 6.437 -6.530 -11.792 1.00 3.43 C ATOM 156 C CYS A 9 5.759 -7.332 -12.897 1.00 61.04 C ATOM 157 O CYS A 9 6.397 -8.138 -13.574 1.00 54.43 O ATOM 158 CB CYS A 9 6.585 -7.391 -10.537 1.00 23.21 C ATOM 159 SG CYS A 9 7.681 -6.687 -9.283 1.00 22.20 S ATOM 0 H CYS A 9 5.369 -5.249 -10.521 1.00 1.33 H new ATOM 0 HA CYS A 9 7.427 -6.233 -12.139 1.00 3.43 H new ATOM 0 HB2 CYS A 9 5.600 -7.546 -10.097 1.00 23.21 H new ATOM 0 HB3 CYS A 9 6.963 -8.372 -10.825 1.00 23.21 H new ATOM 0 HG CYS A 9 7.021 -5.832 -8.560 1.00 22.20 H new ATOM 165 N GLY A 10 4.460 -7.107 -13.074 1.00 5.13 N ATOM 166 CA GLY A 10 3.717 -7.818 -14.097 1.00 54.10 C ATOM 167 C GLY A 10 3.976 -7.271 -15.487 1.00 34.40 C ATOM 168 O GLY A 10 3.451 -7.789 -16.473 1.00 62.12 O ATOM 0 H GLY A 10 3.910 -6.445 -12.527 1.00 5.13 H new ATOM 0 HA2 GLY A 10 3.986 -8.874 -14.069 1.00 54.10 H new ATOM 0 HA3 GLY A 10 2.651 -7.755 -13.878 1.00 54.10 H new ATOM 172 N VAL A 11 4.786 -6.220 -15.567 1.00 34.53 N ATOM 173 CA VAL A 11 5.113 -5.603 -16.846 1.00 53.42 C ATOM 174 C VAL A 11 6.609 -5.681 -17.128 1.00 10.34 C ATOM 175 O VAL A 11 7.032 -5.743 -18.282 1.00 21.10 O ATOM 176 CB VAL A 11 4.670 -4.128 -16.887 1.00 0.23 C ATOM 177 CG1 VAL A 11 5.059 -3.490 -18.212 1.00 11.34 C ATOM 178 CG2 VAL A 11 3.171 -4.015 -16.651 1.00 25.12 C ATOM 0 H VAL A 11 5.228 -5.778 -14.761 1.00 34.53 H new ATOM 0 HA VAL A 11 4.573 -6.159 -17.613 1.00 53.42 H new ATOM 0 HB VAL A 11 5.182 -3.591 -16.089 1.00 0.23 H new ATOM 0 HG11 VAL A 11 4.738 -2.448 -18.222 1.00 11.34 H new ATOM 0 HG12 VAL A 11 6.141 -3.537 -18.335 1.00 11.34 H new ATOM 0 HG13 VAL A 11 4.577 -4.026 -19.029 1.00 11.34 H new ATOM 0 HG21 VAL A 11 2.876 -2.966 -16.683 1.00 25.12 H new ATOM 0 HG22 VAL A 11 2.638 -4.566 -17.426 1.00 25.12 H new ATOM 0 HG23 VAL A 11 2.924 -4.432 -15.674 1.00 25.12 H new ATOM 188 N VAL A 12 7.407 -5.677 -16.064 1.00 75.22 N ATOM 189 CA VAL A 12 8.857 -5.749 -16.196 1.00 72.41 C ATOM 190 C VAL A 12 9.303 -7.150 -16.599 1.00 71.32 C ATOM 191 O VAL A 12 10.323 -7.321 -17.267 1.00 72.24 O ATOM 192 CB VAL A 12 9.560 -5.356 -14.883 1.00 70.33 C ATOM 193 CG1 VAL A 12 9.355 -6.430 -13.826 1.00 25.24 C ATOM 194 CG2 VAL A 12 11.041 -5.111 -15.126 1.00 5.41 C ATOM 0 H VAL A 12 7.073 -5.625 -15.102 1.00 75.22 H new ATOM 0 HA VAL A 12 9.140 -5.042 -16.976 1.00 72.41 H new ATOM 0 HB VAL A 12 9.117 -4.430 -14.516 1.00 70.33 H new ATOM 0 HG11 VAL A 12 9.859 -6.135 -12.905 1.00 25.24 H new ATOM 0 HG12 VAL A 12 8.289 -6.552 -13.633 1.00 25.24 H new ATOM 0 HG13 VAL A 12 9.770 -7.373 -14.181 1.00 25.24 H new ATOM 0 HG21 VAL A 12 11.523 -4.834 -14.188 1.00 5.41 H new ATOM 0 HG22 VAL A 12 11.501 -6.019 -15.516 1.00 5.41 H new ATOM 0 HG23 VAL A 12 11.163 -4.304 -15.848 1.00 5.41 H new ATOM 204 N LYS A 13 8.532 -8.152 -16.189 1.00 11.32 N ATOM 205 CA LYS A 13 8.845 -9.539 -16.508 1.00 22.40 C ATOM 206 C LYS A 13 7.790 -10.136 -17.434 1.00 65.23 C ATOM 207 O LYS A 13 7.474 -11.322 -17.347 1.00 51.22 O ATOM 208 CB LYS A 13 8.942 -10.370 -15.226 1.00 10.30 C ATOM 209 CG LYS A 13 10.247 -10.177 -14.473 1.00 41.34 C ATOM 210 CD LYS A 13 10.064 -10.380 -12.979 1.00 21.13 C ATOM 211 CE LYS A 13 11.267 -9.875 -12.196 1.00 72.22 C ATOM 212 NZ LYS A 13 12.418 -10.816 -12.280 1.00 32.54 N ATOM 0 H LYS A 13 7.685 -8.028 -15.634 1.00 11.32 H new ATOM 0 HA LYS A 13 9.807 -9.559 -17.021 1.00 22.40 H new ATOM 0 HB2 LYS A 13 8.112 -10.109 -14.570 1.00 10.30 H new ATOM 0 HB3 LYS A 13 8.830 -11.425 -15.477 1.00 10.30 H new ATOM 0 HG2 LYS A 13 10.992 -10.879 -14.848 1.00 41.34 H new ATOM 0 HG3 LYS A 13 10.631 -9.174 -14.660 1.00 41.34 H new ATOM 0 HD2 LYS A 13 9.167 -9.857 -12.647 1.00 21.13 H new ATOM 0 HD3 LYS A 13 9.911 -11.439 -12.771 1.00 21.13 H new ATOM 0 HE2 LYS A 13 11.567 -8.900 -12.580 1.00 72.22 H new ATOM 0 HE3 LYS A 13 10.988 -9.735 -11.152 1.00 72.22 H new ATOM 0 HZ1 LYS A 13 13.217 -10.436 -11.734 1.00 32.54 H new ATOM 0 HZ2 LYS A 13 12.140 -11.740 -11.891 1.00 32.54 H new ATOM 0 HZ3 LYS A 13 12.701 -10.930 -13.274 1.00 32.54 H new ATOM 226 N ASN A 14 7.251 -9.307 -18.322 1.00 3.33 N ATOM 227 CA ASN A 14 6.233 -9.753 -19.265 1.00 74.40 C ATOM 228 C ASN A 14 6.743 -9.663 -20.700 1.00 51.30 C ATOM 229 O ASN A 14 6.374 -8.768 -21.461 1.00 51.00 O ATOM 230 CB ASN A 14 4.962 -8.916 -19.110 1.00 13.21 C ATOM 231 CG ASN A 14 3.707 -9.702 -19.440 1.00 4.14 C ATOM 232 OD1 ASN A 14 3.187 -10.441 -18.604 1.00 13.53 O ATOM 233 ND2 ASN A 14 3.216 -9.546 -20.663 1.00 43.25 N ATOM 0 H ASN A 14 7.503 -8.322 -18.408 1.00 3.33 H new ATOM 0 HA ASN A 14 6.002 -10.795 -19.045 1.00 74.40 H new ATOM 0 HB2 ASN A 14 4.897 -8.546 -18.087 1.00 13.21 H new ATOM 0 HB3 ASN A 14 5.023 -8.044 -19.761 1.00 13.21 H new ATOM 0 HD21 ASN A 14 2.374 -10.049 -20.943 1.00 43.25 H new ATOM 0 HD22 ASN A 14 3.680 -8.923 -21.323 1.00 43.25 H new ATOM 240 N PRO A 15 7.612 -10.611 -21.080 1.00 60.10 N ATOM 241 CA PRO A 15 8.191 -10.661 -22.426 1.00 11.11 C ATOM 242 C PRO A 15 7.162 -11.041 -23.486 1.00 3.34 C ATOM 243 O PRO A 15 7.442 -10.990 -24.684 1.00 14.54 O ATOM 244 CB PRO A 15 9.265 -11.745 -22.310 1.00 72.31 C ATOM 245 CG PRO A 15 8.805 -12.616 -21.192 1.00 4.33 C ATOM 246 CD PRO A 15 8.096 -11.708 -20.225 1.00 60.13 C ATOM 0 HA PRO A 15 8.577 -9.691 -22.740 1.00 11.11 H new ATOM 0 HB2 PRO A 15 9.360 -12.309 -23.238 1.00 72.31 H new ATOM 0 HB3 PRO A 15 10.243 -11.312 -22.098 1.00 72.31 H new ATOM 0 HG2 PRO A 15 8.137 -13.397 -21.555 1.00 4.33 H new ATOM 0 HG3 PRO A 15 9.648 -13.114 -20.713 1.00 4.33 H new ATOM 0 HD2 PRO A 15 7.274 -12.219 -19.723 1.00 60.13 H new ATOM 0 HD3 PRO A 15 8.768 -11.345 -19.448 1.00 60.13 H new ATOM 254 N LYS A 16 5.971 -11.422 -23.037 1.00 51.34 N ATOM 255 CA LYS A 16 4.899 -11.809 -23.947 1.00 12.15 C ATOM 256 C LYS A 16 4.359 -10.597 -24.698 1.00 54.43 C ATOM 257 O LYS A 16 4.208 -10.629 -25.920 1.00 14.43 O ATOM 258 CB LYS A 16 3.767 -12.489 -23.173 1.00 13.50 C ATOM 259 CG LYS A 16 4.252 -13.387 -22.049 1.00 22.40 C ATOM 260 CD LYS A 16 3.126 -14.244 -21.494 1.00 4.32 C ATOM 261 CE LYS A 16 3.548 -15.698 -21.356 1.00 62.54 C ATOM 262 NZ LYS A 16 4.546 -15.886 -20.267 1.00 61.12 N ATOM 0 H LYS A 16 5.724 -11.471 -22.049 1.00 51.34 H new ATOM 0 HA LYS A 16 5.308 -12.511 -24.673 1.00 12.15 H new ATOM 0 HB2 LYS A 16 3.111 -11.724 -22.758 1.00 13.50 H new ATOM 0 HB3 LYS A 16 3.168 -13.080 -23.866 1.00 13.50 H new ATOM 0 HG2 LYS A 16 5.053 -14.029 -22.415 1.00 22.40 H new ATOM 0 HG3 LYS A 16 4.673 -12.776 -21.250 1.00 22.40 H new ATOM 0 HD2 LYS A 16 2.820 -13.859 -20.521 1.00 4.32 H new ATOM 0 HD3 LYS A 16 2.259 -14.177 -22.151 1.00 4.32 H new ATOM 0 HE2 LYS A 16 2.671 -16.313 -21.155 1.00 62.54 H new ATOM 0 HE3 LYS A 16 3.970 -16.044 -22.299 1.00 62.54 H new ATOM 0 HZ1 LYS A 16 4.808 -16.891 -20.206 1.00 61.12 H new ATOM 0 HZ2 LYS A 16 5.394 -15.319 -20.471 1.00 61.12 H new ATOM 0 HZ3 LYS A 16 4.135 -15.580 -19.362 1.00 61.12 H new ATOM 276 N ARG A 17 4.071 -9.529 -23.961 1.00 53.12 N ATOM 277 CA ARG A 17 3.548 -8.306 -24.559 1.00 33.31 C ATOM 278 C ARG A 17 4.579 -7.184 -24.491 1.00 11.42 C ATOM 279 O ARG A 17 4.400 -6.125 -25.094 1.00 72.51 O ATOM 280 CB ARG A 17 2.262 -7.876 -23.850 1.00 2.00 C ATOM 281 CG ARG A 17 1.048 -8.706 -24.234 1.00 21.15 C ATOM 282 CD ARG A 17 0.572 -8.380 -25.640 1.00 52.43 C ATOM 283 NE ARG A 17 -0.490 -9.280 -26.082 1.00 23.34 N ATOM 284 CZ ARG A 17 -1.058 -9.215 -27.280 1.00 40.35 C ATOM 285 NH1 ARG A 17 -0.668 -8.296 -28.153 1.00 52.11 N ATOM 286 NH2 ARG A 17 -2.018 -10.070 -27.609 1.00 11.24 N ATOM 0 H ARG A 17 4.191 -9.486 -22.949 1.00 53.12 H new ATOM 0 HA ARG A 17 3.326 -8.509 -25.607 1.00 33.31 H new ATOM 0 HB2 ARG A 17 2.411 -7.943 -22.772 1.00 2.00 H new ATOM 0 HB3 ARG A 17 2.063 -6.829 -24.080 1.00 2.00 H new ATOM 0 HG2 ARG A 17 1.295 -9.766 -24.169 1.00 21.15 H new ATOM 0 HG3 ARG A 17 0.241 -8.523 -23.524 1.00 21.15 H new ATOM 0 HD2 ARG A 17 0.212 -7.352 -25.671 1.00 52.43 H new ATOM 0 HD3 ARG A 17 1.412 -8.444 -26.331 1.00 52.43 H new ATOM 0 HE ARG A 17 -0.813 -9.998 -25.434 1.00 23.34 H new ATOM 0 HH11 ARG A 17 0.070 -7.637 -27.905 1.00 52.11 H new ATOM 0 HH12 ARG A 17 -1.106 -8.248 -29.073 1.00 52.11 H new ATOM 0 HH21 ARG A 17 -2.321 -10.779 -26.941 1.00 11.24 H new ATOM 0 HH22 ARG A 17 -2.453 -10.018 -28.530 1.00 11.24 H new ATOM 300 N ARG A 18 5.658 -7.422 -23.752 1.00 73.02 N ATOM 301 CA ARG A 18 6.716 -6.431 -23.604 1.00 5.22 C ATOM 302 C ARG A 18 8.080 -7.042 -23.911 1.00 44.14 C ATOM 303 O ARG A 18 8.171 -8.164 -24.410 1.00 44.13 O ATOM 304 CB ARG A 18 6.711 -5.856 -22.186 1.00 63.11 C ATOM 305 CG ARG A 18 6.728 -4.337 -22.145 1.00 11.23 C ATOM 306 CD ARG A 18 5.392 -3.778 -21.680 1.00 43.54 C ATOM 307 NE ARG A 18 5.536 -2.465 -21.056 1.00 33.22 N ATOM 308 CZ ARG A 18 4.517 -1.642 -20.834 1.00 5.41 C ATOM 309 NH1 ARG A 18 3.288 -1.993 -21.183 1.00 71.25 N ATOM 310 NH2 ARG A 18 4.728 -0.464 -20.261 1.00 2.44 N ATOM 0 H ARG A 18 5.822 -8.293 -23.247 1.00 73.02 H new ATOM 0 HA ARG A 18 6.528 -5.627 -24.316 1.00 5.22 H new ATOM 0 HB2 ARG A 18 5.826 -6.215 -21.660 1.00 63.11 H new ATOM 0 HB3 ARG A 18 7.579 -6.235 -21.646 1.00 63.11 H new ATOM 0 HG2 ARG A 18 7.518 -3.999 -21.475 1.00 11.23 H new ATOM 0 HG3 ARG A 18 6.962 -3.948 -23.136 1.00 11.23 H new ATOM 0 HD2 ARG A 18 4.715 -3.703 -22.531 1.00 43.54 H new ATOM 0 HD3 ARG A 18 4.937 -4.469 -20.970 1.00 43.54 H new ATOM 0 HE ARG A 18 6.469 -2.164 -20.776 1.00 33.22 H new ATOM 0 HH11 ARG A 18 3.122 -2.898 -21.624 1.00 71.25 H new ATOM 0 HH12 ARG A 18 2.508 -1.358 -21.011 1.00 71.25 H new ATOM 0 HH21 ARG A 18 5.673 -0.190 -19.991 1.00 2.44 H new ATOM 0 HH22 ARG A 18 3.946 0.168 -20.091 1.00 2.44 H new