USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 198 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+ -117:sc= 0.0909 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 87:sc= 1.15 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.007) USER MOD Single : A 17 GLN : amide:sc= -2.06! C(o=-2.1!,f=-4.9!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.917 -1.455 0.501 1.00 42.45 N ATOM 2 CA ARG A 1 2.522 -1.030 -0.756 1.00 61.33 C ATOM 3 C ARG A 1 1.574 -1.276 -1.926 1.00 53.22 C ATOM 4 O ARG A 1 0.444 -1.727 -1.738 1.00 10.11 O ATOM 5 CB ARG A 1 3.839 -1.773 -0.989 1.00 43.42 C ATOM 6 CG ARG A 1 4.956 -1.339 -0.054 1.00 63.01 C ATOM 7 CD ARG A 1 6.318 -1.454 -0.722 1.00 12.52 C ATOM 8 NE ARG A 1 7.408 -1.155 0.203 1.00 12.30 N ATOM 9 CZ ARG A 1 8.675 -1.481 -0.025 1.00 42.30 C ATOM 10 NH1 ARG A 1 9.010 -2.112 -1.142 1.00 22.03 N ATOM 11 NH2 ARG A 1 9.611 -1.174 0.865 1.00 73.52 N ATOM 0 H1 ARG A 1 1.800 -0.632 1.126 1.00 42.45 H new ATOM 0 H2 ARG A 1 0.987 -1.881 0.312 1.00 42.45 H new ATOM 0 H3 ARG A 1 2.531 -2.156 0.963 1.00 42.45 H new ATOM 0 HA ARG A 1 2.722 0.040 -0.691 1.00 61.33 H new ATOM 0 HB2 ARG A 1 3.669 -2.843 -0.867 1.00 43.42 H new ATOM 0 HB3 ARG A 1 4.158 -1.616 -2.020 1.00 43.42 H new ATOM 0 HG2 ARG A 1 4.789 -0.309 0.260 1.00 63.01 H new ATOM 0 HG3 ARG A 1 4.938 -1.953 0.846 1.00 63.01 H new ATOM 0 HD2 ARG A 1 6.444 -2.462 -1.117 1.00 12.52 H new ATOM 0 HD3 ARG A 1 6.365 -0.771 -1.570 1.00 12.52 H new ATOM 0 HE ARG A 1 7.184 -0.669 1.071 1.00 12.30 H new ATOM 0 HH11 ARG A 1 8.294 -2.348 -1.829 1.00 22.03 H new ATOM 0 HH12 ARG A 1 9.984 -2.361 -1.315 1.00 22.03 H new ATOM 0 HH21 ARG A 1 9.357 -0.687 1.725 1.00 73.52 H new ATOM 0 HH22 ARG A 1 10.584 -1.425 0.689 1.00 73.52 H new ATOM 25 N TRP A 2 2.041 -0.975 -3.132 1.00 60.45 N ATOM 26 CA TRP A 2 1.234 -1.163 -4.333 1.00 2.00 C ATOM 27 C TRP A 2 1.035 -2.645 -4.629 1.00 65.42 C ATOM 28 O TRP A 2 0.132 -3.024 -5.375 1.00 65.34 O ATOM 29 CB TRP A 2 1.895 -0.475 -5.529 1.00 33.31 C ATOM 30 CG TRP A 2 1.111 -0.611 -6.799 1.00 42.14 C ATOM 31 CD1 TRP A 2 1.323 -1.516 -7.800 1.00 51.42 C ATOM 32 CD2 TRP A 2 -0.008 0.185 -7.205 1.00 64.12 C ATOM 33 NE1 TRP A 2 0.403 -1.330 -8.804 1.00 30.11 N ATOM 34 CE2 TRP A 2 -0.425 -0.294 -8.463 1.00 0.43 C ATOM 35 CE3 TRP A 2 -0.699 1.254 -6.628 1.00 62.42 C ATOM 36 CZ2 TRP A 2 -1.501 0.262 -9.151 1.00 24.35 C ATOM 37 CZ3 TRP A 2 -1.766 1.804 -7.312 1.00 60.23 C ATOM 38 CH2 TRP A 2 -2.159 1.307 -8.562 1.00 51.01 C ATOM 0 H TRP A 2 2.974 -0.600 -3.305 1.00 60.45 H new ATOM 0 HA TRP A 2 0.257 -0.713 -4.158 1.00 2.00 H new ATOM 0 HB2 TRP A 2 2.027 0.583 -5.303 1.00 33.31 H new ATOM 0 HB3 TRP A 2 2.890 -0.896 -5.677 1.00 33.31 H new ATOM 0 HD1 TRP A 2 2.099 -2.267 -7.802 1.00 51.42 H new ATOM 0 HE1 TRP A 2 0.346 -1.875 -9.664 1.00 30.11 H new ATOM 0 HE3 TRP A 2 -0.404 1.643 -5.665 1.00 62.42 H new ATOM 0 HZ2 TRP A 2 -1.805 -0.118 -10.115 1.00 24.35 H new ATOM 0 HZ3 TRP A 2 -2.306 2.631 -6.876 1.00 60.23 H new ATOM 0 HH2 TRP A 2 -2.998 1.758 -9.071 1.00 51.01 H new ATOM 49 N LYS A 3 1.884 -3.481 -4.040 1.00 41.01 N ATOM 50 CA LYS A 3 1.801 -4.923 -4.239 1.00 42.04 C ATOM 51 C LYS A 3 0.458 -5.462 -3.759 1.00 73.31 C ATOM 52 O LYS A 3 -0.109 -6.372 -4.365 1.00 24.45 O ATOM 53 CB LYS A 3 2.940 -5.627 -3.498 1.00 71.21 C ATOM 54 CG LYS A 3 2.745 -5.679 -1.993 1.00 21.43 C ATOM 55 CD LYS A 3 3.884 -6.416 -1.308 1.00 44.22 C ATOM 56 CE LYS A 3 4.391 -5.653 -0.093 1.00 73.24 C ATOM 57 NZ LYS A 3 3.484 -5.810 1.077 1.00 11.24 N ATOM 0 H LYS A 3 2.638 -3.184 -3.420 1.00 41.01 H new ATOM 0 HA LYS A 3 1.892 -5.123 -5.307 1.00 42.04 H new ATOM 0 HB2 LYS A 3 3.036 -6.644 -3.879 1.00 71.21 H new ATOM 0 HB3 LYS A 3 3.877 -5.114 -3.717 1.00 71.21 H new ATOM 0 HG2 LYS A 3 2.677 -4.665 -1.599 1.00 21.43 H new ATOM 0 HG3 LYS A 3 1.801 -6.174 -1.764 1.00 21.43 H new ATOM 0 HD2 LYS A 3 3.546 -7.406 -1.002 1.00 44.22 H new ATOM 0 HD3 LYS A 3 4.701 -6.562 -2.014 1.00 44.22 H new ATOM 0 HE2 LYS A 3 5.387 -6.008 0.169 1.00 73.24 H new ATOM 0 HE3 LYS A 3 4.485 -4.596 -0.341 1.00 73.24 H new ATOM 0 HZ1 LYS A 3 3.863 -5.276 1.885 1.00 11.24 H new ATOM 0 HZ2 LYS A 3 2.540 -5.448 0.835 1.00 11.24 H new ATOM 0 HZ3 LYS A 3 3.414 -6.816 1.330 1.00 11.24 H new ATOM 71 N ARG A 4 -0.047 -4.894 -2.669 1.00 33.11 N ATOM 72 CA ARG A 4 -1.325 -5.318 -2.108 1.00 64.22 C ATOM 73 C ARG A 4 -2.488 -4.776 -2.934 1.00 64.10 C ATOM 74 O ARG A 4 -3.562 -5.376 -2.981 1.00 12.22 O ATOM 75 CB ARG A 4 -1.451 -4.847 -0.658 1.00 51.55 C ATOM 76 CG ARG A 4 -2.844 -5.030 -0.078 1.00 24.04 C ATOM 77 CD ARG A 4 -2.788 -5.583 1.338 1.00 54.30 C ATOM 78 NE ARG A 4 -3.916 -5.129 2.147 1.00 10.43 N ATOM 79 CZ ARG A 4 -5.123 -5.681 2.102 1.00 71.23 C ATOM 80 NH1 ARG A 4 -5.358 -6.703 1.291 1.00 64.45 N ATOM 81 NH2 ARG A 4 -6.098 -5.212 2.869 1.00 15.21 N ATOM 0 H ARG A 4 0.409 -4.139 -2.156 1.00 33.11 H new ATOM 0 HA ARG A 4 -1.361 -6.407 -2.133 1.00 64.22 H new ATOM 0 HB2 ARG A 4 -0.736 -5.394 -0.044 1.00 51.55 H new ATOM 0 HB3 ARG A 4 -1.179 -3.793 -0.602 1.00 51.55 H new ATOM 0 HG2 ARG A 4 -3.367 -4.074 -0.076 1.00 24.04 H new ATOM 0 HG3 ARG A 4 -3.418 -5.706 -0.712 1.00 24.04 H new ATOM 0 HD2 ARG A 4 -2.783 -6.672 1.302 1.00 54.30 H new ATOM 0 HD3 ARG A 4 -1.855 -5.275 1.811 1.00 54.30 H new ATOM 0 HE ARG A 4 -3.769 -4.344 2.782 1.00 10.43 H new ATOM 0 HH11 ARG A 4 -4.611 -7.067 0.700 1.00 64.45 H new ATOM 0 HH12 ARG A 4 -6.286 -7.125 1.258 1.00 64.45 H new ATOM 0 HH21 ARG A 4 -5.921 -4.426 3.495 1.00 15.21 H new ATOM 0 HH22 ARG A 4 -7.024 -5.637 2.833 1.00 15.21 H new ATOM 95 N HIS A 5 -2.266 -3.638 -3.584 1.00 5.12 N ATOM 96 CA HIS A 5 -3.295 -3.015 -4.408 1.00 40.30 C ATOM 97 C HIS A 5 -3.275 -3.583 -5.824 1.00 33.22 C ATOM 98 O HIS A 5 -4.264 -3.494 -6.552 1.00 72.32 O ATOM 99 CB HIS A 5 -3.095 -1.499 -4.452 1.00 33.55 C ATOM 100 CG HIS A 5 -4.329 -0.723 -4.107 1.00 43.30 C ATOM 101 ND1 HIS A 5 -5.172 -0.188 -5.058 1.00 62.33 N ATOM 102 CD2 HIS A 5 -4.861 -0.393 -2.907 1.00 3.41 C ATOM 103 CE1 HIS A 5 -6.168 0.438 -4.458 1.00 51.34 C ATOM 104 NE2 HIS A 5 -6.003 0.329 -3.152 1.00 70.35 N ATOM 0 H HIS A 5 -1.383 -3.129 -3.556 1.00 5.12 H new ATOM 0 HA HIS A 5 -4.265 -3.234 -3.961 1.00 40.30 H new ATOM 0 HB2 HIS A 5 -2.298 -1.225 -3.760 1.00 33.55 H new ATOM 0 HB3 HIS A 5 -2.763 -1.213 -5.450 1.00 33.55 H new ATOM 0 HD2 HIS A 5 -4.462 -0.650 -1.937 1.00 3.41 H new ATOM 0 HE1 HIS A 5 -6.980 0.952 -4.951 1.00 51.34 H new ATOM 0 HE2 HIS A 5 -6.623 0.718 -2.441 1.00 70.35 H new ATOM 112 N ILE A 6 -2.144 -4.166 -6.207 1.00 11.35 N ATOM 113 CA ILE A 6 -1.997 -4.748 -7.534 1.00 62.35 C ATOM 114 C ILE A 6 -2.206 -6.258 -7.499 1.00 34.34 C ATOM 115 O ILE A 6 -2.768 -6.840 -8.427 1.00 41.41 O ATOM 116 CB ILE A 6 -0.609 -4.448 -8.130 1.00 64.11 C ATOM 117 CG1 ILE A 6 -0.546 -4.903 -9.590 1.00 34.55 C ATOM 118 CG2 ILE A 6 0.478 -5.128 -7.311 1.00 32.24 C ATOM 119 CD1 ILE A 6 0.852 -5.240 -10.058 1.00 52.25 C ATOM 0 H ILE A 6 -1.316 -4.247 -5.616 1.00 11.35 H new ATOM 0 HA ILE A 6 -2.761 -4.292 -8.164 1.00 62.35 H new ATOM 0 HB ILE A 6 -0.442 -3.371 -8.097 1.00 64.11 H new ATOM 0 HG12 ILE A 6 -1.184 -5.778 -9.717 1.00 34.55 H new ATOM 0 HG13 ILE A 6 -0.953 -4.116 -10.225 1.00 34.55 H new ATOM 0 HG21 ILE A 6 1.453 -4.906 -7.745 1.00 32.24 H new ATOM 0 HG22 ILE A 6 0.445 -4.760 -6.286 1.00 32.24 H new ATOM 0 HG23 ILE A 6 0.316 -6.206 -7.315 1.00 32.24 H new ATOM 0 HD11 ILE A 6 0.821 -5.555 -11.101 1.00 52.25 H new ATOM 0 HD12 ILE A 6 1.489 -4.361 -9.963 1.00 52.25 H new ATOM 0 HD13 ILE A 6 1.255 -6.048 -9.447 1.00 52.25 H new ATOM 131 N SER A 7 -1.753 -6.888 -6.419 1.00 42.24 N ATOM 132 CA SER A 7 -1.889 -8.331 -6.263 1.00 22.14 C ATOM 133 C SER A 7 -3.332 -8.769 -6.494 1.00 63.22 C ATOM 134 O SER A 7 -3.587 -9.777 -7.152 1.00 51.15 O ATOM 135 CB SER A 7 -1.432 -8.759 -4.867 1.00 24.22 C ATOM 136 OG SER A 7 -0.026 -8.930 -4.821 1.00 4.23 O ATOM 0 H SER A 7 -1.289 -6.421 -5.640 1.00 42.24 H new ATOM 0 HA SER A 7 -1.257 -8.813 -7.009 1.00 22.14 H new ATOM 0 HB2 SER A 7 -1.734 -8.009 -4.136 1.00 24.22 H new ATOM 0 HB3 SER A 7 -1.924 -9.691 -4.590 1.00 24.22 H new ATOM 0 HG SER A 7 0.401 -8.073 -4.612 1.00 4.23 H new ATOM 142 N GLU A 8 -4.271 -8.004 -5.947 1.00 50.44 N ATOM 143 CA GLU A 8 -5.688 -8.313 -6.093 1.00 75.05 C ATOM 144 C GLU A 8 -6.208 -7.857 -7.454 1.00 45.20 C ATOM 145 O GLU A 8 -7.102 -8.478 -8.028 1.00 44.10 O ATOM 146 CB GLU A 8 -6.496 -7.647 -4.978 1.00 13.03 C ATOM 147 CG GLU A 8 -7.998 -7.687 -5.206 1.00 41.34 C ATOM 148 CD GLU A 8 -8.760 -8.186 -3.994 1.00 64.10 C ATOM 149 OE1 GLU A 8 -9.291 -9.315 -4.052 1.00 1.14 O ATOM 150 OE2 GLU A 8 -8.825 -7.449 -2.988 1.00 42.24 O ATOM 0 H GLU A 8 -4.076 -7.166 -5.399 1.00 50.44 H new ATOM 0 HA GLU A 8 -5.806 -9.394 -6.022 1.00 75.05 H new ATOM 0 HB2 GLU A 8 -6.268 -8.138 -4.032 1.00 13.03 H new ATOM 0 HB3 GLU A 8 -6.179 -6.608 -4.882 1.00 13.03 H new ATOM 0 HG2 GLU A 8 -8.349 -6.688 -5.465 1.00 41.34 H new ATOM 0 HG3 GLU A 8 -8.215 -8.332 -6.058 1.00 41.34 H new ATOM 157 N GLN A 9 -5.640 -6.768 -7.962 1.00 52.34 N ATOM 158 CA GLN A 9 -6.046 -6.228 -9.254 1.00 54.44 C ATOM 159 C GLN A 9 -5.545 -7.108 -10.394 1.00 40.25 C ATOM 160 O GLN A 9 -6.335 -7.639 -11.176 1.00 62.41 O ATOM 161 CB GLN A 9 -5.517 -4.802 -9.424 1.00 75.31 C ATOM 162 CG GLN A 9 -6.532 -3.845 -10.029 1.00 2.14 C ATOM 163 CD GLN A 9 -6.947 -2.750 -9.066 1.00 31.34 C ATOM 164 OE1 GLN A 9 -6.119 -1.961 -8.610 1.00 61.10 O ATOM 165 NE2 GLN A 9 -8.236 -2.697 -8.750 1.00 41.41 N ATOM 0 H GLN A 9 -4.898 -6.243 -7.499 1.00 52.34 H new ATOM 0 HA GLN A 9 -7.135 -6.210 -9.285 1.00 54.44 H new ATOM 0 HB2 GLN A 9 -5.205 -4.421 -8.452 1.00 75.31 H new ATOM 0 HB3 GLN A 9 -4.630 -4.825 -10.057 1.00 75.31 H new ATOM 0 HG2 GLN A 9 -6.110 -3.393 -10.927 1.00 2.14 H new ATOM 0 HG3 GLN A 9 -7.414 -4.405 -10.339 1.00 2.14 H new ATOM 0 HE21 GLN A 9 -8.888 -3.371 -9.152 1.00 41.41 H new ATOM 0 HE22 GLN A 9 -8.574 -1.982 -8.106 1.00 41.41 H new ATOM 174 N LEU A 10 -4.228 -7.258 -10.484 1.00 51.42 N ATOM 175 CA LEU A 10 -3.620 -8.074 -11.530 1.00 14.24 C ATOM 176 C LEU A 10 -4.174 -9.495 -11.502 1.00 3.14 C ATOM 177 O LEU A 10 -4.105 -10.218 -12.496 1.00 22.15 O ATOM 178 CB LEU A 10 -2.100 -8.103 -11.362 1.00 52.33 C ATOM 179 CG LEU A 10 -1.572 -8.890 -10.163 1.00 2.14 C ATOM 180 CD1 LEU A 10 -1.320 -10.340 -10.545 1.00 33.33 C ATOM 181 CD2 LEU A 10 -0.301 -8.250 -9.623 1.00 63.42 C ATOM 0 H LEU A 10 -3.561 -6.825 -9.845 1.00 51.42 H new ATOM 0 HA LEU A 10 -3.864 -7.628 -12.494 1.00 14.24 H new ATOM 0 HB2 LEU A 10 -1.662 -8.523 -12.268 1.00 52.33 H new ATOM 0 HB3 LEU A 10 -1.744 -7.076 -11.282 1.00 52.33 H new ATOM 0 HG LEU A 10 -2.328 -8.869 -9.378 1.00 2.14 H new ATOM 0 HD11 LEU A 10 -0.944 -10.885 -9.679 1.00 33.33 H new ATOM 0 HD12 LEU A 10 -2.251 -10.794 -10.883 1.00 33.33 H new ATOM 0 HD13 LEU A 10 -0.583 -10.382 -11.347 1.00 33.33 H new ATOM 0 HD21 LEU A 10 0.061 -8.823 -8.770 1.00 63.42 H new ATOM 0 HD22 LEU A 10 0.461 -8.240 -10.403 1.00 63.42 H new ATOM 0 HD23 LEU A 10 -0.513 -7.228 -9.310 1.00 63.42 H new ATOM 193 N ARG A 11 -4.724 -9.888 -10.357 1.00 41.24 N ATOM 194 CA ARG A 11 -5.290 -11.222 -10.200 1.00 71.04 C ATOM 195 C ARG A 11 -6.664 -11.311 -10.859 1.00 1.53 C ATOM 196 O ARG A 11 -7.021 -12.337 -11.438 1.00 3.33 O ATOM 197 CB ARG A 11 -5.399 -11.582 -8.717 1.00 53.45 C ATOM 198 CG ARG A 11 -6.204 -12.844 -8.455 1.00 23.24 C ATOM 199 CD ARG A 11 -5.483 -13.773 -7.490 1.00 71.10 C ATOM 200 NE ARG A 11 -4.381 -14.482 -8.134 1.00 23.43 N ATOM 201 CZ ARG A 11 -3.730 -15.495 -7.571 1.00 41.42 C ATOM 202 NH1 ARG A 11 -4.070 -15.914 -6.360 1.00 65.33 N ATOM 203 NH2 ARG A 11 -2.737 -16.089 -8.220 1.00 73.54 N ATOM 0 H ARG A 11 -4.789 -9.301 -9.525 1.00 41.24 H new ATOM 0 HA ARG A 11 -4.624 -11.932 -10.691 1.00 71.04 H new ATOM 0 HB2 ARG A 11 -4.397 -11.709 -8.308 1.00 53.45 H new ATOM 0 HB3 ARG A 11 -5.858 -10.750 -8.183 1.00 53.45 H new ATOM 0 HG2 ARG A 11 -7.178 -12.577 -8.046 1.00 23.24 H new ATOM 0 HG3 ARG A 11 -6.385 -13.364 -9.396 1.00 23.24 H new ATOM 0 HD2 ARG A 11 -5.100 -13.196 -6.649 1.00 71.10 H new ATOM 0 HD3 ARG A 11 -6.191 -14.496 -7.085 1.00 71.10 H new ATOM 0 HE ARG A 11 -4.095 -14.184 -9.067 1.00 23.43 H new ATOM 0 HH11 ARG A 11 -4.833 -15.459 -5.858 1.00 65.33 H new ATOM 0 HH12 ARG A 11 -3.569 -16.692 -5.930 1.00 65.33 H new ATOM 0 HH21 ARG A 11 -2.473 -15.768 -9.152 1.00 73.54 H new ATOM 0 HH22 ARG A 11 -2.238 -16.866 -7.787 1.00 73.54 H new ATOM 217 N ARG A 12 -7.430 -10.229 -10.765 1.00 40.41 N ATOM 218 CA ARG A 12 -8.765 -10.185 -11.350 1.00 2.32 C ATOM 219 C ARG A 12 -8.689 -10.038 -12.867 1.00 33.12 C ATOM 220 O ARG A 12 -8.419 -11.004 -13.581 1.00 15.10 O ATOM 221 CB ARG A 12 -9.568 -9.027 -10.754 1.00 41.12 C ATOM 222 CG ARG A 12 -10.077 -9.299 -9.348 1.00 41.30 C ATOM 223 CD ARG A 12 -11.483 -9.878 -9.367 1.00 1.32 C ATOM 224 NE ARG A 12 -11.671 -10.892 -8.333 1.00 61.21 N ATOM 225 CZ ARG A 12 -11.870 -10.607 -7.051 1.00 54.02 C ATOM 226 NH1 ARG A 12 -11.908 -9.345 -6.648 1.00 12.45 N ATOM 227 NH2 ARG A 12 -12.033 -11.586 -6.170 1.00 52.40 N ATOM 0 H ARG A 12 -7.149 -9.371 -10.290 1.00 40.41 H new ATOM 0 HA ARG A 12 -9.268 -11.124 -11.118 1.00 2.32 H new ATOM 0 HB2 ARG A 12 -8.944 -8.133 -10.739 1.00 41.12 H new ATOM 0 HB3 ARG A 12 -10.417 -8.812 -11.403 1.00 41.12 H new ATOM 0 HG2 ARG A 12 -9.404 -9.992 -8.844 1.00 41.30 H new ATOM 0 HG3 ARG A 12 -10.071 -8.373 -8.772 1.00 41.30 H new ATOM 0 HD2 ARG A 12 -12.207 -9.076 -9.224 1.00 1.32 H new ATOM 0 HD3 ARG A 12 -11.681 -10.316 -10.345 1.00 1.32 H new ATOM 0 HE ARG A 12 -11.648 -11.873 -8.611 1.00 61.21 H new ATOM 0 HH11 ARG A 12 -11.784 -8.590 -7.323 1.00 12.45 H new ATOM 0 HH12 ARG A 12 -12.061 -9.129 -5.663 1.00 12.45 H new ATOM 0 HH21 ARG A 12 -12.005 -12.558 -6.477 1.00 52.40 H new ATOM 0 HH22 ARG A 12 -12.186 -11.366 -5.186 1.00 52.40 H new ATOM 241 N ARG A 13 -8.930 -8.824 -13.351 1.00 70.34 N ATOM 242 CA ARG A 13 -8.891 -8.552 -14.783 1.00 51.31 C ATOM 243 C ARG A 13 -7.885 -7.449 -15.099 1.00 54.44 C ATOM 244 O ARG A 13 -7.399 -7.342 -16.225 1.00 60.54 O ATOM 245 CB ARG A 13 -10.279 -8.150 -15.285 1.00 72.44 C ATOM 246 CG ARG A 13 -10.881 -6.973 -14.536 1.00 33.22 C ATOM 247 CD ARG A 13 -11.798 -6.153 -15.430 1.00 62.23 C ATOM 248 NE ARG A 13 -11.048 -5.346 -16.389 1.00 71.32 N ATOM 249 CZ ARG A 13 -11.596 -4.394 -17.136 1.00 34.21 C ATOM 250 NH1 ARG A 13 -12.892 -4.131 -17.034 1.00 61.14 N ATOM 251 NH2 ARG A 13 -10.848 -3.703 -17.986 1.00 52.30 N ATOM 0 H ARG A 13 -9.154 -8.014 -12.773 1.00 70.34 H new ATOM 0 HA ARG A 13 -8.578 -9.463 -15.293 1.00 51.31 H new ATOM 0 HB2 ARG A 13 -10.215 -7.901 -16.344 1.00 72.44 H new ATOM 0 HB3 ARG A 13 -10.949 -9.005 -15.199 1.00 72.44 H new ATOM 0 HG2 ARG A 13 -11.441 -7.337 -13.675 1.00 33.22 H new ATOM 0 HG3 ARG A 13 -10.083 -6.338 -14.152 1.00 33.22 H new ATOM 0 HD2 ARG A 13 -12.473 -6.820 -15.967 1.00 62.23 H new ATOM 0 HD3 ARG A 13 -12.417 -5.501 -14.814 1.00 62.23 H new ATOM 0 HE ARG A 13 -10.049 -5.523 -16.491 1.00 71.32 H new ATOM 0 HH11 ARG A 13 -13.470 -4.660 -16.381 1.00 61.14 H new ATOM 0 HH12 ARG A 13 -13.311 -3.400 -17.609 1.00 61.14 H new ATOM 0 HH21 ARG A 13 -9.851 -3.902 -18.067 1.00 52.30 H new ATOM 0 HH22 ARG A 13 -11.270 -2.972 -18.559 1.00 52.30 H new ATOM 265 N ASP A 14 -7.579 -6.630 -14.099 1.00 52.00 N ATOM 266 CA ASP A 14 -6.631 -5.535 -14.270 1.00 32.01 C ATOM 267 C ASP A 14 -5.197 -6.053 -14.270 1.00 65.54 C ATOM 268 O ASP A 14 -4.384 -5.661 -13.433 1.00 30.12 O ATOM 269 CB ASP A 14 -6.812 -4.498 -13.160 1.00 64.11 C ATOM 270 CG ASP A 14 -7.872 -3.468 -13.497 1.00 23.11 C ATOM 271 OD1 ASP A 14 -7.989 -2.472 -12.753 1.00 11.22 O ATOM 272 OD2 ASP A 14 -8.583 -3.658 -14.505 1.00 54.31 O ATOM 0 H ASP A 14 -7.974 -6.703 -13.161 1.00 52.00 H new ATOM 0 HA ASP A 14 -6.828 -5.064 -15.233 1.00 32.01 H new ATOM 0 HB2 ASP A 14 -7.084 -5.005 -12.234 1.00 64.11 H new ATOM 0 HB3 ASP A 14 -5.863 -3.993 -12.980 1.00 64.11 H new ATOM 277 N ARG A 15 -4.893 -6.938 -15.215 1.00 4.22 N ATOM 278 CA ARG A 15 -3.557 -7.512 -15.323 1.00 2.24 C ATOM 279 C ARG A 15 -2.584 -6.513 -15.943 1.00 54.11 C ATOM 280 O ARG A 15 -1.975 -6.785 -16.978 1.00 44.33 O ATOM 281 CB ARG A 15 -3.594 -8.791 -16.161 1.00 34.14 C ATOM 282 CG ARG A 15 -4.166 -8.590 -17.555 1.00 2.45 C ATOM 283 CD ARG A 15 -3.451 -9.455 -18.580 1.00 43.13 C ATOM 284 NE ARG A 15 -4.340 -10.452 -19.170 1.00 63.13 N ATOM 285 CZ ARG A 15 -5.293 -10.159 -20.048 1.00 32.24 C ATOM 286 NH1 ARG A 15 -5.480 -8.905 -20.435 1.00 1.13 N ATOM 287 NH2 ARG A 15 -6.062 -11.122 -20.540 1.00 20.21 N ATOM 0 H ARG A 15 -5.554 -7.273 -15.916 1.00 4.22 H new ATOM 0 HA ARG A 15 -3.211 -7.754 -14.318 1.00 2.24 H new ATOM 0 HB2 ARG A 15 -2.583 -9.189 -16.246 1.00 34.14 H new ATOM 0 HB3 ARG A 15 -4.188 -9.541 -15.638 1.00 34.14 H new ATOM 0 HG2 ARG A 15 -5.229 -8.831 -17.552 1.00 2.45 H new ATOM 0 HG3 ARG A 15 -4.078 -7.541 -17.838 1.00 2.45 H new ATOM 0 HD2 ARG A 15 -3.043 -8.821 -19.368 1.00 43.13 H new ATOM 0 HD3 ARG A 15 -2.608 -9.957 -18.106 1.00 43.13 H new ATOM 0 HE ARG A 15 -4.223 -11.427 -18.893 1.00 63.13 H new ATOM 0 HH11 ARG A 15 -4.891 -8.162 -20.059 1.00 1.13 H new ATOM 0 HH12 ARG A 15 -6.213 -8.683 -21.109 1.00 1.13 H new ATOM 0 HH21 ARG A 15 -5.922 -12.088 -20.244 1.00 20.21 H new ATOM 0 HH22 ARG A 15 -6.793 -10.896 -21.214 1.00 20.21 H new ATOM 301 N LEU A 16 -2.445 -5.357 -15.304 1.00 43.44 N ATOM 302 CA LEU A 16 -1.547 -4.316 -15.793 1.00 64.14 C ATOM 303 C LEU A 16 -0.158 -4.882 -16.071 1.00 5.24 C ATOM 304 O LEU A 16 0.549 -4.409 -16.960 1.00 52.24 O ATOM 305 CB LEU A 16 -1.452 -3.177 -14.777 1.00 34.14 C ATOM 306 CG LEU A 16 -1.008 -3.570 -13.367 1.00 63.35 C ATOM 307 CD1 LEU A 16 0.446 -3.187 -13.140 1.00 2.30 C ATOM 308 CD2 LEU A 16 -1.903 -2.918 -12.324 1.00 41.22 C ATOM 0 H LEU A 16 -2.942 -5.117 -14.446 1.00 43.44 H new ATOM 0 HA LEU A 16 -1.955 -3.928 -16.726 1.00 64.14 H new ATOM 0 HB2 LEU A 16 -0.756 -2.432 -15.161 1.00 34.14 H new ATOM 0 HB3 LEU A 16 -2.428 -2.696 -14.708 1.00 34.14 H new ATOM 0 HG LEU A 16 -1.097 -4.652 -13.267 1.00 63.35 H new ATOM 0 HD11 LEU A 16 0.745 -3.474 -12.132 1.00 2.30 H new ATOM 0 HD12 LEU A 16 1.076 -3.702 -13.866 1.00 2.30 H new ATOM 0 HD13 LEU A 16 0.561 -2.110 -13.260 1.00 2.30 H new ATOM 0 HD21 LEU A 16 -1.572 -3.209 -11.327 1.00 41.22 H new ATOM 0 HD22 LEU A 16 -1.847 -1.834 -12.423 1.00 41.22 H new ATOM 0 HD23 LEU A 16 -2.933 -3.243 -12.474 1.00 41.22 H new ATOM 320 N GLN A 17 0.226 -5.898 -15.304 1.00 11.40 N ATOM 321 CA GLN A 17 1.530 -6.529 -15.469 1.00 1.53 C ATOM 322 C GLN A 17 1.762 -6.927 -16.922 1.00 63.14 C ATOM 323 O GLN A 17 2.832 -6.681 -17.480 1.00 72.23 O ATOM 324 CB GLN A 17 1.643 -7.758 -14.566 1.00 71.30 C ATOM 325 CG GLN A 17 0.499 -8.745 -14.737 1.00 23.23 C ATOM 326 CD GLN A 17 0.505 -9.833 -13.681 1.00 70.32 C ATOM 327 OE1 GLN A 17 0.960 -9.621 -12.557 1.00 35.03 O ATOM 328 NE2 GLN A 17 -0.002 -11.008 -14.038 1.00 45.35 N ATOM 0 H GLN A 17 -0.347 -6.301 -14.563 1.00 11.40 H new ATOM 0 HA GLN A 17 2.294 -5.806 -15.184 1.00 1.53 H new ATOM 0 HB2 GLN A 17 2.585 -8.266 -14.774 1.00 71.30 H new ATOM 0 HB3 GLN A 17 1.679 -7.433 -13.526 1.00 71.30 H new ATOM 0 HG2 GLN A 17 -0.449 -8.208 -14.695 1.00 23.23 H new ATOM 0 HG3 GLN A 17 0.563 -9.202 -15.725 1.00 23.23 H new ATOM 0 HE21 GLN A 17 -0.369 -11.140 -14.981 1.00 45.35 H new ATOM 0 HE22 GLN A 17 -0.025 -11.778 -13.369 1.00 45.35 H new ATOM 337 N ARG A 18 0.754 -7.544 -17.530 1.00 11.30 N ATOM 338 CA ARG A 18 0.849 -7.978 -18.919 1.00 1.25 C ATOM 339 C ARG A 18 1.230 -6.813 -19.827 1.00 45.04 C ATOM 340 O ARG A 18 1.842 -7.008 -20.877 1.00 51.24 O ATOM 341 CB ARG A 18 -0.478 -8.584 -19.378 1.00 13.31 C ATOM 342 CG ARG A 18 -0.410 -9.228 -20.753 1.00 32.44 C ATOM 343 CD ARG A 18 0.008 -10.688 -20.663 1.00 45.45 C ATOM 344 NE ARG A 18 1.028 -11.026 -21.653 1.00 1.12 N ATOM 345 CZ ARG A 18 1.602 -12.221 -21.738 1.00 13.02 C ATOM 346 NH1 ARG A 18 1.257 -13.187 -20.897 1.00 41.32 N ATOM 347 NH2 ARG A 18 2.522 -12.452 -22.665 1.00 71.25 N ATOM 0 H ARG A 18 -0.138 -7.755 -17.083 1.00 11.30 H new ATOM 0 HA ARG A 18 1.629 -8.737 -18.984 1.00 1.25 H new ATOM 0 HB2 ARG A 18 -0.797 -9.331 -18.651 1.00 13.31 H new ATOM 0 HB3 ARG A 18 -1.240 -7.804 -19.389 1.00 13.31 H new ATOM 0 HG2 ARG A 18 -1.383 -9.156 -21.238 1.00 32.44 H new ATOM 0 HG3 ARG A 18 0.298 -8.683 -21.377 1.00 32.44 H new ATOM 0 HD2 ARG A 18 0.390 -10.895 -19.663 1.00 45.45 H new ATOM 0 HD3 ARG A 18 -0.864 -11.325 -20.809 1.00 45.45 H new ATOM 0 HE ARG A 18 1.315 -10.305 -22.315 1.00 1.12 H new ATOM 0 HH11 ARG A 18 0.550 -13.013 -20.183 1.00 41.32 H new ATOM 0 HH12 ARG A 18 1.699 -14.104 -20.964 1.00 41.32 H new ATOM 0 HH21 ARG A 18 2.790 -11.712 -23.314 1.00 71.25 H new ATOM 0 HH22 ARG A 18 2.962 -13.370 -22.729 1.00 71.25 H new ATOM 361 N GLN A 19 0.864 -5.603 -19.416 1.00 24.44 N ATOM 362 CA GLN A 19 1.167 -4.408 -20.194 1.00 23.04 C ATOM 363 C GLN A 19 2.563 -3.886 -19.869 1.00 62.51 C ATOM 364 O GLN A 19 3.433 -3.832 -20.738 1.00 3.34 O ATOM 365 CB GLN A 19 0.127 -3.320 -19.922 1.00 3.34 C ATOM 366 CG GLN A 19 -1.013 -3.303 -20.927 1.00 43.30 C ATOM 367 CD GLN A 19 -1.625 -1.926 -21.091 1.00 53.24 C ATOM 368 OE1 GLN A 19 -2.151 -1.350 -20.138 1.00 43.45 O ATOM 369 NE2 GLN A 19 -1.561 -1.390 -22.305 1.00 2.23 N ATOM 0 H GLN A 19 0.357 -5.425 -18.549 1.00 24.44 H new ATOM 0 HA GLN A 19 1.136 -4.675 -21.250 1.00 23.04 H new ATOM 0 HB2 GLN A 19 -0.283 -3.463 -18.922 1.00 3.34 H new ATOM 0 HB3 GLN A 19 0.620 -2.348 -19.928 1.00 3.34 H new ATOM 0 HG2 GLN A 19 -0.646 -3.651 -21.893 1.00 43.30 H new ATOM 0 HG3 GLN A 19 -1.784 -4.004 -20.608 1.00 43.30 H new ATOM 0 HE21 GLN A 19 -1.116 -1.903 -23.066 1.00 2.23 H new ATOM 0 HE22 GLN A 19 -1.957 -0.466 -22.476 1.00 2.23 H new ATOM 378 N ALA A 20 2.769 -3.504 -18.613 1.00 64.11 N ATOM 379 CA ALA A 20 4.060 -2.988 -18.174 1.00 20.53 C ATOM 380 C ALA A 20 4.992 -4.122 -17.759 1.00 34.14 C ATOM 381 O ALA A 20 5.709 -4.016 -16.763 1.00 41.21 O ATOM 382 CB ALA A 20 3.873 -2.009 -17.025 1.00 4.42 C ATOM 0 H ALA A 20 2.059 -3.542 -17.882 1.00 64.11 H new ATOM 0 HA ALA A 20 4.519 -2.464 -19.013 1.00 20.53 H new ATOM 0 HB1 ALA A 20 4.845 -1.631 -16.707 1.00 4.42 H new ATOM 0 HB2 ALA A 20 3.250 -1.177 -17.354 1.00 4.42 H new ATOM 0 HB3 ALA A 20 3.390 -2.516 -16.190 1.00 4.42 H new