USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0446 X(o=-0.045,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.341 X(o=-0.34,f=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 19 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.731 -1.875 -1.159 1.00 62.45 N ATOM 2 CA ARG A 1 2.783 -0.846 -1.567 1.00 53.02 C ATOM 3 C ARG A 1 2.023 -1.272 -2.820 1.00 45.24 C ATOM 4 O ARG A 1 0.793 -1.278 -2.840 1.00 53.32 O ATOM 5 CB ARG A 1 3.510 0.475 -1.823 1.00 1.30 C ATOM 6 CG ARG A 1 2.669 1.703 -1.514 1.00 42.22 C ATOM 7 CD ARG A 1 3.531 2.865 -1.045 1.00 20.10 C ATOM 8 NE ARG A 1 2.794 3.777 -0.175 1.00 15.10 N ATOM 9 CZ ARG A 1 3.377 4.628 0.661 1.00 4.32 C ATOM 10 NH1 ARG A 1 4.700 4.684 0.740 1.00 73.23 N ATOM 11 NH2 ARG A 1 2.638 5.427 1.421 1.00 61.43 N ATOM 0 H1 ARG A 1 4.236 -1.563 -0.305 1.00 62.45 H new ATOM 0 H2 ARG A 1 3.219 -2.757 -0.956 1.00 62.45 H new ATOM 0 H3 ARG A 1 4.415 -2.040 -1.925 1.00 62.45 H new ATOM 0 HA ARG A 1 2.066 -0.707 -0.758 1.00 53.02 H new ATOM 0 HB2 ARG A 1 4.416 0.504 -1.218 1.00 1.30 H new ATOM 0 HB3 ARG A 1 3.822 0.512 -2.867 1.00 1.30 H new ATOM 0 HG2 ARG A 1 2.112 1.997 -2.404 1.00 42.22 H new ATOM 0 HG3 ARG A 1 1.936 1.459 -0.745 1.00 42.22 H new ATOM 0 HD2 ARG A 1 4.400 2.480 -0.513 1.00 20.10 H new ATOM 0 HD3 ARG A 1 3.904 3.412 -1.911 1.00 20.10 H new ATOM 0 HE ARG A 1 1.775 3.759 -0.211 1.00 15.10 H new ATOM 0 HH11 ARG A 1 5.272 4.072 0.158 1.00 73.23 H new ATOM 0 HH12 ARG A 1 5.145 5.339 1.383 1.00 73.23 H new ATOM 0 HH21 ARG A 1 1.620 5.388 1.363 1.00 61.43 H new ATOM 0 HH22 ARG A 1 3.088 6.080 2.063 1.00 61.43 H new ATOM 25 N TRP A 2 2.766 -1.627 -3.863 1.00 55.40 N ATOM 26 CA TRP A 2 2.162 -2.053 -5.120 1.00 61.45 C ATOM 27 C TRP A 2 1.602 -3.467 -5.003 1.00 53.54 C ATOM 28 O TRP A 2 0.773 -3.886 -5.812 1.00 3.21 O ATOM 29 CB TRP A 2 3.191 -1.991 -6.251 1.00 30.45 C ATOM 30 CG TRP A 2 2.640 -2.412 -7.579 1.00 53.54 C ATOM 31 CD1 TRP A 2 2.734 -3.648 -8.152 1.00 13.11 C ATOM 32 CD2 TRP A 2 1.911 -1.594 -8.502 1.00 62.30 C ATOM 33 NE1 TRP A 2 2.107 -3.648 -9.375 1.00 23.41 N ATOM 34 CE2 TRP A 2 1.594 -2.401 -9.612 1.00 51.05 C ATOM 35 CE3 TRP A 2 1.494 -0.261 -8.497 1.00 41.45 C ATOM 36 CZ2 TRP A 2 0.881 -1.915 -10.705 1.00 71.43 C ATOM 37 CZ3 TRP A 2 0.787 0.220 -9.583 1.00 72.20 C ATOM 38 CH2 TRP A 2 0.485 -0.606 -10.674 1.00 41.22 C ATOM 0 H TRP A 2 3.786 -1.628 -3.863 1.00 55.40 H new ATOM 0 HA TRP A 2 1.340 -1.374 -5.348 1.00 61.45 H new ATOM 0 HB2 TRP A 2 3.572 -0.973 -6.330 1.00 30.45 H new ATOM 0 HB3 TRP A 2 4.037 -2.630 -5.998 1.00 30.45 H new ATOM 0 HD1 TRP A 2 3.228 -4.500 -7.709 1.00 13.11 H new ATOM 0 HE1 TRP A 2 2.035 -4.448 -10.004 1.00 23.41 H new ATOM 0 HE3 TRP A 2 1.720 0.382 -7.660 1.00 41.45 H new ATOM 0 HZ2 TRP A 2 0.649 -2.549 -11.548 1.00 71.43 H new ATOM 0 HZ3 TRP A 2 0.462 1.250 -9.591 1.00 72.20 H new ATOM 0 HH2 TRP A 2 -0.071 -0.201 -11.507 1.00 41.22 H new ATOM 49 N LYS A 3 2.058 -4.197 -3.992 1.00 62.51 N ATOM 50 CA LYS A 3 1.602 -5.564 -3.768 1.00 14.13 C ATOM 51 C LYS A 3 0.100 -5.599 -3.503 1.00 32.04 C ATOM 52 O LYS A 3 -0.592 -6.526 -3.922 1.00 75.54 O ATOM 53 CB LYS A 3 2.353 -6.188 -2.589 1.00 51.44 C ATOM 54 CG LYS A 3 1.897 -5.672 -1.236 1.00 0.54 C ATOM 55 CD LYS A 3 2.641 -6.354 -0.100 1.00 14.25 C ATOM 56 CE LYS A 3 1.717 -7.249 0.713 1.00 63.15 C ATOM 57 NZ LYS A 3 0.840 -6.462 1.623 1.00 44.33 N ATOM 0 H LYS A 3 2.744 -3.865 -3.314 1.00 62.51 H new ATOM 0 HA LYS A 3 1.809 -6.142 -4.669 1.00 14.13 H new ATOM 0 HB2 LYS A 3 2.224 -7.270 -2.618 1.00 51.44 H new ATOM 0 HB3 LYS A 3 3.419 -5.991 -2.703 1.00 51.44 H new ATOM 0 HG2 LYS A 3 2.058 -4.595 -1.183 1.00 0.54 H new ATOM 0 HG3 LYS A 3 0.826 -5.840 -1.123 1.00 0.54 H new ATOM 0 HD2 LYS A 3 3.461 -6.947 -0.505 1.00 14.25 H new ATOM 0 HD3 LYS A 3 3.084 -5.600 0.551 1.00 14.25 H new ATOM 0 HE2 LYS A 3 1.100 -7.842 0.038 1.00 63.15 H new ATOM 0 HE3 LYS A 3 2.313 -7.949 1.299 1.00 63.15 H new ATOM 0 HZ1 LYS A 3 0.226 -7.109 2.159 1.00 44.33 H new ATOM 0 HZ2 LYS A 3 1.428 -5.915 2.284 1.00 44.33 H new ATOM 0 HZ3 LYS A 3 0.253 -5.812 1.063 1.00 44.33 H new ATOM 71 N ARG A 4 -0.397 -4.583 -2.805 1.00 53.21 N ATOM 72 CA ARG A 4 -1.817 -4.498 -2.485 1.00 31.02 C ATOM 73 C ARG A 4 -2.624 -4.059 -3.703 1.00 70.23 C ATOM 74 O ARG A 4 -3.801 -4.397 -3.836 1.00 64.45 O ATOM 75 CB ARG A 4 -2.044 -3.520 -1.331 1.00 23.05 C ATOM 76 CG ARG A 4 -3.507 -3.182 -1.097 1.00 51.23 C ATOM 77 CD ARG A 4 -3.834 -3.118 0.386 1.00 14.04 C ATOM 78 NE ARG A 4 -3.821 -4.440 1.007 1.00 1.23 N ATOM 79 CZ ARG A 4 -4.227 -4.672 2.251 1.00 51.15 C ATOM 80 NH1 ARG A 4 -4.677 -3.676 3.001 1.00 3.04 N ATOM 81 NH2 ARG A 4 -4.184 -5.903 2.745 1.00 54.41 N ATOM 0 H ARG A 4 0.163 -3.807 -2.450 1.00 53.21 H new ATOM 0 HA ARG A 4 -2.155 -5.490 -2.184 1.00 31.02 H new ATOM 0 HB2 ARG A 4 -1.628 -3.946 -0.418 1.00 23.05 H new ATOM 0 HB3 ARG A 4 -1.495 -2.600 -1.532 1.00 23.05 H new ATOM 0 HG2 ARG A 4 -3.739 -2.225 -1.563 1.00 51.23 H new ATOM 0 HG3 ARG A 4 -4.136 -3.932 -1.577 1.00 51.23 H new ATOM 0 HD2 ARG A 4 -3.112 -2.474 0.889 1.00 14.04 H new ATOM 0 HD3 ARG A 4 -4.815 -2.663 0.522 1.00 14.04 H new ATOM 0 HE ARG A 4 -3.482 -5.228 0.456 1.00 1.23 H new ATOM 0 HH11 ARG A 4 -4.712 -2.729 2.624 1.00 3.04 H new ATOM 0 HH12 ARG A 4 -4.988 -3.857 3.955 1.00 3.04 H new ATOM 0 HH21 ARG A 4 -3.839 -6.672 2.170 1.00 54.41 H new ATOM 0 HH22 ARG A 4 -4.496 -6.081 3.700 1.00 54.41 H new ATOM 95 N HIS A 5 -1.984 -3.304 -4.590 1.00 43.20 N ATOM 96 CA HIS A 5 -2.642 -2.818 -5.798 1.00 22.51 C ATOM 97 C HIS A 5 -2.549 -3.850 -6.919 1.00 11.53 C ATOM 98 O HIS A 5 -3.349 -3.836 -7.855 1.00 44.31 O ATOM 99 CB HIS A 5 -2.016 -1.499 -6.250 1.00 41.20 C ATOM 100 CG HIS A 5 -2.766 -0.289 -5.783 1.00 64.30 C ATOM 101 ND1 HIS A 5 -2.180 0.725 -5.056 1.00 5.13 N ATOM 102 CD2 HIS A 5 -4.062 0.066 -5.945 1.00 45.31 C ATOM 103 CE1 HIS A 5 -3.083 1.651 -4.789 1.00 41.41 C ATOM 104 NE2 HIS A 5 -4.233 1.276 -5.318 1.00 74.21 N ATOM 0 H HIS A 5 -1.010 -3.015 -4.495 1.00 43.20 H new ATOM 0 HA HIS A 5 -3.694 -2.651 -5.567 1.00 22.51 H new ATOM 0 HB2 HIS A 5 -0.992 -1.447 -5.880 1.00 41.20 H new ATOM 0 HB3 HIS A 5 -1.963 -1.486 -7.339 1.00 41.20 H new ATOM 0 HD2 HIS A 5 -4.820 -0.497 -6.469 1.00 45.31 H new ATOM 0 HE1 HIS A 5 -2.910 2.560 -4.233 1.00 41.41 H new ATOM 0 HE2 HIS A 5 -5.107 1.800 -5.269 1.00 74.21 H new ATOM 112 N ILE A 6 -1.569 -4.741 -6.816 1.00 50.25 N ATOM 113 CA ILE A 6 -1.373 -5.778 -7.821 1.00 61.33 C ATOM 114 C ILE A 6 -2.012 -7.093 -7.386 1.00 53.35 C ATOM 115 O ILE A 6 -2.555 -7.833 -8.207 1.00 44.53 O ATOM 116 CB ILE A 6 0.123 -6.016 -8.101 1.00 11.13 C ATOM 117 CG1 ILE A 6 0.298 -6.966 -9.287 1.00 31.42 C ATOM 118 CG2 ILE A 6 0.811 -6.572 -6.863 1.00 61.21 C ATOM 119 CD1 ILE A 6 1.599 -7.738 -9.256 1.00 53.12 C ATOM 0 H ILE A 6 -0.899 -4.766 -6.047 1.00 50.25 H new ATOM 0 HA ILE A 6 -1.854 -5.427 -8.734 1.00 61.33 H new ATOM 0 HB ILE A 6 0.587 -5.062 -8.353 1.00 11.13 H new ATOM 0 HG12 ILE A 6 -0.533 -7.671 -9.303 1.00 31.42 H new ATOM 0 HG13 ILE A 6 0.247 -6.392 -10.212 1.00 31.42 H new ATOM 0 HG21 ILE A 6 1.867 -6.735 -7.076 1.00 61.21 H new ATOM 0 HG22 ILE A 6 0.712 -5.862 -6.042 1.00 61.21 H new ATOM 0 HG23 ILE A 6 0.347 -7.518 -6.583 1.00 61.21 H new ATOM 0 HD11 ILE A 6 1.655 -8.391 -10.127 1.00 53.12 H new ATOM 0 HD12 ILE A 6 2.436 -7.040 -9.271 1.00 53.12 H new ATOM 0 HD13 ILE A 6 1.644 -8.339 -8.348 1.00 53.12 H new ATOM 131 N SER A 7 -1.946 -7.376 -6.089 1.00 52.05 N ATOM 132 CA SER A 7 -2.517 -8.602 -5.545 1.00 30.31 C ATOM 133 C SER A 7 -3.967 -8.771 -5.990 1.00 25.20 C ATOM 134 O SER A 7 -4.389 -9.866 -6.360 1.00 51.13 O ATOM 135 CB SER A 7 -2.439 -8.592 -4.017 1.00 43.21 C ATOM 136 OG SER A 7 -3.215 -9.638 -3.459 1.00 53.33 O ATOM 0 H SER A 7 -1.503 -6.773 -5.396 1.00 52.05 H new ATOM 0 HA SER A 7 -1.938 -9.443 -5.926 1.00 30.31 H new ATOM 0 HB2 SER A 7 -1.401 -8.698 -3.702 1.00 43.21 H new ATOM 0 HB3 SER A 7 -2.791 -7.632 -3.638 1.00 43.21 H new ATOM 0 HG SER A 7 -3.147 -9.610 -2.482 1.00 53.33 H new ATOM 142 N GLU A 8 -4.722 -7.678 -5.950 1.00 74.32 N ATOM 143 CA GLU A 8 -6.125 -7.705 -6.348 1.00 61.55 C ATOM 144 C GLU A 8 -6.260 -7.647 -7.867 1.00 54.33 C ATOM 145 O GLU A 8 -7.215 -8.176 -8.436 1.00 22.22 O ATOM 146 CB GLU A 8 -6.881 -6.537 -5.712 1.00 74.44 C ATOM 147 CG GLU A 8 -8.284 -6.347 -6.265 1.00 63.25 C ATOM 148 CD GLU A 8 -9.321 -6.166 -5.175 1.00 14.22 C ATOM 149 OE1 GLU A 8 -9.274 -5.130 -4.478 1.00 21.41 O ATOM 150 OE2 GLU A 8 -10.180 -7.058 -5.018 1.00 32.43 O ATOM 0 H GLU A 8 -4.387 -6.764 -5.647 1.00 74.32 H new ATOM 0 HA GLU A 8 -6.558 -8.642 -5.998 1.00 61.55 H new ATOM 0 HB2 GLU A 8 -6.942 -6.698 -4.636 1.00 74.44 H new ATOM 0 HB3 GLU A 8 -6.312 -5.620 -5.865 1.00 74.44 H new ATOM 0 HG2 GLU A 8 -8.297 -5.477 -6.922 1.00 63.25 H new ATOM 0 HG3 GLU A 8 -8.550 -7.210 -6.875 1.00 63.25 H new ATOM 157 N GLN A 9 -5.299 -6.999 -8.517 1.00 3.43 N ATOM 158 CA GLN A 9 -5.311 -6.869 -9.969 1.00 34.30 C ATOM 159 C GLN A 9 -4.922 -8.185 -10.636 1.00 13.51 C ATOM 160 O GLN A 9 -5.696 -8.756 -11.405 1.00 55.42 O ATOM 161 CB GLN A 9 -4.358 -5.758 -10.412 1.00 12.25 C ATOM 162 CG GLN A 9 -4.180 -5.673 -11.919 1.00 35.11 C ATOM 163 CD GLN A 9 -3.296 -4.516 -12.338 1.00 43.31 C ATOM 164 OE1 GLN A 9 -3.616 -3.781 -13.273 1.00 61.42 O ATOM 165 NE2 GLN A 9 -2.175 -4.346 -11.647 1.00 22.45 N ATOM 0 H GLN A 9 -4.502 -6.556 -8.061 1.00 3.43 H new ATOM 0 HA GLN A 9 -6.324 -6.612 -10.277 1.00 34.30 H new ATOM 0 HB2 GLN A 9 -4.732 -4.802 -10.044 1.00 12.25 H new ATOM 0 HB3 GLN A 9 -3.385 -5.919 -9.948 1.00 12.25 H new ATOM 0 HG2 GLN A 9 -3.748 -6.605 -12.283 1.00 35.11 H new ATOM 0 HG3 GLN A 9 -5.157 -5.568 -12.391 1.00 35.11 H new ATOM 0 HE21 GLN A 9 -1.948 -4.978 -10.879 1.00 22.45 H new ATOM 0 HE22 GLN A 9 -1.541 -3.583 -11.884 1.00 22.45 H new ATOM 174 N LEU A 10 -3.719 -8.660 -10.337 1.00 25.20 N ATOM 175 CA LEU A 10 -3.226 -9.909 -10.908 1.00 2.10 C ATOM 176 C LEU A 10 -4.157 -11.068 -10.568 1.00 31.12 C ATOM 177 O LEU A 10 -4.117 -12.118 -11.209 1.00 22.32 O ATOM 178 CB LEU A 10 -1.815 -10.206 -10.395 1.00 55.44 C ATOM 179 CG LEU A 10 -1.708 -10.619 -8.927 1.00 71.53 C ATOM 180 CD1 LEU A 10 -1.767 -12.133 -8.794 1.00 21.32 C ATOM 181 CD2 LEU A 10 -0.426 -10.077 -8.313 1.00 22.53 C ATOM 0 H LEU A 10 -3.066 -8.200 -9.703 1.00 25.20 H new ATOM 0 HA LEU A 10 -3.196 -9.797 -11.992 1.00 2.10 H new ATOM 0 HB2 LEU A 10 -1.387 -11.000 -11.007 1.00 55.44 H new ATOM 0 HB3 LEU A 10 -1.200 -9.319 -10.548 1.00 55.44 H new ATOM 0 HG LEU A 10 -2.554 -10.194 -8.386 1.00 71.53 H new ATOM 0 HD11 LEU A 10 -1.689 -12.409 -7.742 1.00 21.32 H new ATOM 0 HD12 LEU A 10 -2.713 -12.497 -9.196 1.00 21.32 H new ATOM 0 HD13 LEU A 10 -0.941 -12.579 -9.348 1.00 21.32 H new ATOM 0 HD21 LEU A 10 -0.366 -10.381 -7.268 1.00 22.53 H new ATOM 0 HD22 LEU A 10 0.433 -10.473 -8.855 1.00 22.53 H new ATOM 0 HD23 LEU A 10 -0.424 -8.989 -8.375 1.00 22.53 H new ATOM 193 N ARG A 11 -4.996 -10.869 -9.557 1.00 13.03 N ATOM 194 CA ARG A 11 -5.939 -11.897 -9.132 1.00 63.21 C ATOM 195 C ARG A 11 -7.101 -12.009 -10.115 1.00 1.44 C ATOM 196 O ARG A 11 -7.494 -13.108 -10.504 1.00 33.32 O ATOM 197 CB ARG A 11 -6.469 -11.586 -7.731 1.00 51.04 C ATOM 198 CG ARG A 11 -7.638 -12.463 -7.314 1.00 21.31 C ATOM 199 CD ARG A 11 -7.434 -13.037 -5.921 1.00 21.25 C ATOM 200 NE ARG A 11 -7.017 -14.436 -5.961 1.00 20.35 N ATOM 201 CZ ARG A 11 -6.546 -15.093 -4.906 1.00 73.23 C ATOM 202 NH1 ARG A 11 -6.434 -14.481 -3.736 1.00 23.14 N ATOM 203 NH2 ARG A 11 -6.188 -16.366 -5.022 1.00 5.52 N ATOM 0 H ARG A 11 -5.042 -10.005 -9.017 1.00 13.03 H new ATOM 0 HA ARG A 11 -5.412 -12.851 -9.109 1.00 63.21 H new ATOM 0 HB2 ARG A 11 -5.660 -11.707 -7.011 1.00 51.04 H new ATOM 0 HB3 ARG A 11 -6.777 -10.541 -7.692 1.00 51.04 H new ATOM 0 HG2 ARG A 11 -8.558 -11.880 -7.337 1.00 21.31 H new ATOM 0 HG3 ARG A 11 -7.758 -13.276 -8.030 1.00 21.31 H new ATOM 0 HD2 ARG A 11 -6.682 -12.450 -5.393 1.00 21.25 H new ATOM 0 HD3 ARG A 11 -8.361 -12.951 -5.354 1.00 21.25 H new ATOM 0 HE ARG A 11 -7.091 -14.936 -6.847 1.00 20.35 H new ATOM 0 HH11 ARG A 11 -6.710 -13.503 -3.643 1.00 23.14 H new ATOM 0 HH12 ARG A 11 -6.072 -14.988 -2.928 1.00 23.14 H new ATOM 0 HH21 ARG A 11 -6.274 -16.840 -5.921 1.00 5.52 H new ATOM 0 HH22 ARG A 11 -5.827 -16.870 -4.212 1.00 5.52 H new ATOM 217 N ARG A 12 -7.646 -10.863 -10.511 1.00 21.12 N ATOM 218 CA ARG A 12 -8.764 -10.832 -11.446 1.00 62.11 C ATOM 219 C ARG A 12 -8.352 -10.183 -12.764 1.00 60.43 C ATOM 220 O ARG A 12 -8.248 -10.854 -13.792 1.00 11.33 O ATOM 221 CB ARG A 12 -9.944 -10.072 -10.838 1.00 71.11 C ATOM 222 CG ARG A 12 -10.485 -10.704 -9.566 1.00 73.11 C ATOM 223 CD ARG A 12 -11.196 -12.017 -9.855 1.00 63.21 C ATOM 224 NE ARG A 12 -12.031 -12.445 -8.736 1.00 73.13 N ATOM 225 CZ ARG A 12 -12.604 -13.641 -8.662 1.00 71.34 C ATOM 226 NH1 ARG A 12 -12.432 -14.524 -9.637 1.00 11.21 N ATOM 227 NH2 ARG A 12 -13.351 -13.957 -7.612 1.00 25.12 N ATOM 0 H ARG A 12 -7.331 -9.944 -10.199 1.00 21.12 H new ATOM 0 HA ARG A 12 -9.067 -11.860 -11.646 1.00 62.11 H new ATOM 0 HB2 ARG A 12 -9.634 -9.049 -10.622 1.00 71.11 H new ATOM 0 HB3 ARG A 12 -10.746 -10.014 -11.574 1.00 71.11 H new ATOM 0 HG2 ARG A 12 -9.666 -10.878 -8.868 1.00 73.11 H new ATOM 0 HG3 ARG A 12 -11.176 -10.014 -9.081 1.00 73.11 H new ATOM 0 HD2 ARG A 12 -11.813 -11.906 -10.746 1.00 63.21 H new ATOM 0 HD3 ARG A 12 -10.458 -12.789 -10.072 1.00 63.21 H new ATOM 0 HE ARG A 12 -12.182 -11.790 -7.969 1.00 73.13 H new ATOM 0 HH11 ARG A 12 -11.859 -14.285 -10.446 1.00 11.21 H new ATOM 0 HH12 ARG A 12 -12.873 -15.442 -9.578 1.00 11.21 H new ATOM 0 HH21 ARG A 12 -13.486 -13.281 -6.860 1.00 25.12 H new ATOM 0 HH22 ARG A 12 -13.790 -14.876 -7.557 1.00 25.12 H new ATOM 241 N ARG A 13 -8.119 -8.875 -12.727 1.00 34.41 N ATOM 242 CA ARG A 13 -7.721 -8.136 -13.918 1.00 42.15 C ATOM 243 C ARG A 13 -6.204 -8.151 -14.085 1.00 52.45 C ATOM 244 O ARG A 13 -5.552 -7.109 -14.016 1.00 41.31 O ATOM 245 CB ARG A 13 -8.222 -6.693 -13.840 1.00 51.34 C ATOM 246 CG ARG A 13 -7.736 -5.945 -12.610 1.00 10.13 C ATOM 247 CD ARG A 13 -8.869 -5.695 -11.626 1.00 42.45 C ATOM 248 NE ARG A 13 -9.510 -4.401 -11.848 1.00 21.22 N ATOM 249 CZ ARG A 13 -10.717 -4.091 -11.388 1.00 2.12 C ATOM 250 NH1 ARG A 13 -11.410 -4.976 -10.685 1.00 4.15 N ATOM 251 NH2 ARG A 13 -11.233 -2.893 -11.631 1.00 2.34 N ATOM 0 H ARG A 13 -8.199 -8.306 -11.885 1.00 34.41 H new ATOM 0 HA ARG A 13 -8.170 -8.623 -14.784 1.00 42.15 H new ATOM 0 HB2 ARG A 13 -7.899 -6.157 -14.732 1.00 51.34 H new ATOM 0 HB3 ARG A 13 -9.312 -6.695 -13.846 1.00 51.34 H new ATOM 0 HG2 ARG A 13 -6.948 -6.519 -12.122 1.00 10.13 H new ATOM 0 HG3 ARG A 13 -7.297 -4.994 -12.911 1.00 10.13 H new ATOM 0 HD2 ARG A 13 -9.611 -6.488 -11.718 1.00 42.45 H new ATOM 0 HD3 ARG A 13 -8.482 -5.738 -10.608 1.00 42.45 H new ATOM 0 HE ARG A 13 -9.003 -3.698 -12.385 1.00 21.22 H new ATOM 0 HH11 ARG A 13 -11.017 -5.898 -10.496 1.00 4.15 H new ATOM 0 HH12 ARG A 13 -12.337 -4.735 -10.333 1.00 4.15 H new ATOM 0 HH21 ARG A 13 -10.703 -2.209 -12.171 1.00 2.34 H new ATOM 0 HH22 ARG A 13 -12.160 -2.656 -11.277 1.00 2.34 H new ATOM 265 N ASP A 14 -5.650 -9.338 -14.305 1.00 40.31 N ATOM 266 CA ASP A 14 -4.210 -9.488 -14.483 1.00 34.45 C ATOM 267 C ASP A 14 -3.779 -9.002 -15.863 1.00 31.52 C ATOM 268 O ASP A 14 -3.224 -9.765 -16.655 1.00 11.55 O ATOM 269 CB ASP A 14 -3.802 -10.950 -14.292 1.00 43.11 C ATOM 270 CG ASP A 14 -4.714 -11.907 -15.033 1.00 70.52 C ATOM 271 OD1 ASP A 14 -5.736 -12.326 -14.449 1.00 65.30 O ATOM 272 OD2 ASP A 14 -4.407 -12.237 -16.198 1.00 30.44 O ATOM 0 H ASP A 14 -6.176 -10.210 -14.364 1.00 40.31 H new ATOM 0 HA ASP A 14 -3.710 -8.878 -13.731 1.00 34.45 H new ATOM 0 HB2 ASP A 14 -2.778 -11.087 -14.639 1.00 43.11 H new ATOM 0 HB3 ASP A 14 -3.813 -11.191 -13.229 1.00 43.11 H new ATOM 277 N ARG A 15 -4.039 -7.730 -16.144 1.00 52.04 N ATOM 278 CA ARG A 15 -3.680 -7.143 -17.430 1.00 31.12 C ATOM 279 C ARG A 15 -2.330 -6.436 -17.347 1.00 33.53 C ATOM 280 O ARG A 15 -1.764 -6.034 -18.364 1.00 73.21 O ATOM 281 CB ARG A 15 -4.758 -6.156 -17.883 1.00 25.04 C ATOM 282 CG ARG A 15 -6.175 -6.666 -17.679 1.00 1.32 C ATOM 283 CD ARG A 15 -7.205 -5.631 -18.104 1.00 34.14 C ATOM 284 NE ARG A 15 -7.531 -4.707 -17.021 1.00 14.11 N ATOM 285 CZ ARG A 15 -8.527 -3.830 -17.078 1.00 53.33 C ATOM 286 NH1 ARG A 15 -9.291 -3.758 -18.160 1.00 64.21 N ATOM 287 NH2 ARG A 15 -8.762 -3.022 -16.052 1.00 3.00 N ATOM 0 H ARG A 15 -4.497 -7.086 -15.499 1.00 52.04 H new ATOM 0 HA ARG A 15 -3.605 -7.948 -18.160 1.00 31.12 H new ATOM 0 HB2 ARG A 15 -4.635 -5.221 -17.337 1.00 25.04 H new ATOM 0 HB3 ARG A 15 -4.611 -5.930 -18.939 1.00 25.04 H new ATOM 0 HG2 ARG A 15 -6.320 -7.582 -18.252 1.00 1.32 H new ATOM 0 HG3 ARG A 15 -6.324 -6.920 -16.630 1.00 1.32 H new ATOM 0 HD2 ARG A 15 -6.824 -5.070 -18.957 1.00 34.14 H new ATOM 0 HD3 ARG A 15 -8.112 -6.137 -18.434 1.00 34.14 H new ATOM 0 HE ARG A 15 -6.963 -4.737 -16.174 1.00 14.11 H new ATOM 0 HH11 ARG A 15 -9.114 -4.377 -18.951 1.00 64.21 H new ATOM 0 HH12 ARG A 15 -10.055 -3.084 -18.201 1.00 64.21 H new ATOM 0 HH21 ARG A 15 -8.177 -3.074 -15.218 1.00 3.00 H new ATOM 0 HH22 ARG A 15 -9.527 -2.349 -16.098 1.00 3.00 H new ATOM 301 N LEU A 16 -1.820 -6.288 -16.129 1.00 70.32 N ATOM 302 CA LEU A 16 -0.536 -5.630 -15.913 1.00 15.34 C ATOM 303 C LEU A 16 0.615 -6.510 -16.389 1.00 15.02 C ATOM 304 O LEU A 16 1.642 -6.010 -16.847 1.00 34.12 O ATOM 305 CB LEU A 16 -0.357 -5.293 -14.431 1.00 72.41 C ATOM 306 CG LEU A 16 1.086 -5.191 -13.936 1.00 51.30 C ATOM 307 CD1 LEU A 16 1.829 -4.092 -14.681 1.00 33.25 C ATOM 308 CD2 LEU A 16 1.118 -4.937 -12.436 1.00 3.20 C ATOM 0 H LEU A 16 -2.276 -6.614 -15.277 1.00 70.32 H new ATOM 0 HA LEU A 16 -0.526 -4.707 -16.493 1.00 15.34 H new ATOM 0 HB2 LEU A 16 -0.856 -4.345 -14.232 1.00 72.41 H new ATOM 0 HB3 LEU A 16 -0.869 -6.053 -13.842 1.00 72.41 H new ATOM 0 HG LEU A 16 1.587 -6.139 -14.135 1.00 51.30 H new ATOM 0 HD11 LEU A 16 2.854 -4.034 -14.316 1.00 33.25 H new ATOM 0 HD12 LEU A 16 1.836 -4.316 -15.748 1.00 33.25 H new ATOM 0 HD13 LEU A 16 1.330 -3.138 -14.514 1.00 33.25 H new ATOM 0 HD21 LEU A 16 2.153 -4.867 -12.101 1.00 3.20 H new ATOM 0 HD22 LEU A 16 0.601 -4.004 -12.214 1.00 3.20 H new ATOM 0 HD23 LEU A 16 0.623 -5.758 -11.917 1.00 3.20 H new ATOM 320 N GLN A 17 0.434 -7.822 -16.279 1.00 72.21 N ATOM 321 CA GLN A 17 1.457 -8.772 -16.700 1.00 42.42 C ATOM 322 C GLN A 17 1.912 -8.484 -18.127 1.00 63.11 C ATOM 323 O GLN A 17 3.080 -8.676 -18.467 1.00 10.50 O ATOM 324 CB GLN A 17 0.927 -10.203 -16.600 1.00 1.01 C ATOM 325 CG GLN A 17 1.914 -11.253 -17.085 1.00 0.44 C ATOM 326 CD GLN A 17 1.323 -12.648 -17.096 1.00 72.51 C ATOM 327 OE1 GLN A 17 0.224 -12.865 -17.607 1.00 72.54 O ATOM 328 NE2 GLN A 17 2.051 -13.605 -16.531 1.00 54.31 N ATOM 0 H GLN A 17 -0.411 -8.251 -15.902 1.00 72.21 H new ATOM 0 HA GLN A 17 2.314 -8.663 -16.035 1.00 42.42 H new ATOM 0 HB2 GLN A 17 0.666 -10.413 -15.563 1.00 1.01 H new ATOM 0 HB3 GLN A 17 0.009 -10.283 -17.182 1.00 1.01 H new ATOM 0 HG2 GLN A 17 2.247 -10.996 -18.090 1.00 0.44 H new ATOM 0 HG3 GLN A 17 2.796 -11.241 -16.444 1.00 0.44 H new ATOM 0 HE21 GLN A 17 2.957 -13.381 -16.119 1.00 54.31 H new ATOM 0 HE22 GLN A 17 1.704 -14.564 -16.509 1.00 54.31 H new ATOM 337 N ARG A 18 0.983 -8.024 -18.958 1.00 73.21 N ATOM 338 CA ARG A 18 1.288 -7.712 -20.349 1.00 43.10 C ATOM 339 C ARG A 18 1.837 -6.294 -20.480 1.00 63.20 C ATOM 340 O ARG A 18 2.577 -5.990 -21.415 1.00 3.41 O ATOM 341 CB ARG A 18 0.037 -7.868 -21.216 1.00 4.13 C ATOM 342 CG ARG A 18 0.276 -7.575 -22.688 1.00 21.40 C ATOM 343 CD ARG A 18 -0.988 -7.779 -23.509 1.00 21.35 C ATOM 344 NE ARG A 18 -2.135 -7.088 -22.927 1.00 52.53 N ATOM 345 CZ ARG A 18 -2.316 -5.774 -23.002 1.00 12.43 C ATOM 346 NH1 ARG A 18 -1.430 -5.014 -23.630 1.00 2.54 N ATOM 347 NH2 ARG A 18 -3.386 -5.218 -22.448 1.00 10.45 N ATOM 0 H ARG A 18 0.012 -7.859 -18.692 1.00 73.21 H new ATOM 0 HA ARG A 18 2.049 -8.412 -20.693 1.00 43.10 H new ATOM 0 HB2 ARG A 18 -0.341 -8.885 -21.113 1.00 4.13 H new ATOM 0 HB3 ARG A 18 -0.739 -7.200 -20.843 1.00 4.13 H new ATOM 0 HG2 ARG A 18 0.625 -6.549 -22.804 1.00 21.40 H new ATOM 0 HG3 ARG A 18 1.065 -8.225 -23.066 1.00 21.40 H new ATOM 0 HD2 ARG A 18 -0.823 -7.417 -24.524 1.00 21.35 H new ATOM 0 HD3 ARG A 18 -1.205 -8.845 -23.582 1.00 21.35 H new ATOM 0 HE ARG A 18 -2.835 -7.644 -22.436 1.00 52.53 H new ATOM 0 HH11 ARG A 18 -0.606 -5.438 -24.057 1.00 2.54 H new ATOM 0 HH12 ARG A 18 -1.572 -4.005 -23.686 1.00 2.54 H new ATOM 0 HH21 ARG A 18 -4.070 -5.800 -21.964 1.00 10.45 H new ATOM 0 HH22 ARG A 18 -3.524 -4.209 -22.506 1.00 10.45 H new ATOM 361 N GLN A 19 1.469 -5.433 -19.537 1.00 72.02 N ATOM 362 CA GLN A 19 1.924 -4.048 -19.549 1.00 14.34 C ATOM 363 C GLN A 19 3.429 -3.967 -19.317 1.00 71.01 C ATOM 364 O GLN A 19 4.162 -3.405 -20.130 1.00 3.45 O ATOM 365 CB GLN A 19 1.187 -3.238 -18.480 1.00 21.10 C ATOM 366 CG GLN A 19 -0.259 -2.935 -18.836 1.00 14.22 C ATOM 367 CD GLN A 19 -0.385 -2.021 -20.039 1.00 12.35 C ATOM 368 OE1 GLN A 19 -0.110 -0.823 -19.954 1.00 62.43 O ATOM 369 NE2 GLN A 19 -0.803 -2.581 -21.167 1.00 61.35 N ATOM 0 H GLN A 19 0.858 -5.670 -18.756 1.00 72.02 H new ATOM 0 HA GLN A 19 1.703 -3.628 -20.530 1.00 14.34 H new ATOM 0 HB2 GLN A 19 1.213 -3.786 -17.538 1.00 21.10 H new ATOM 0 HB3 GLN A 19 1.717 -2.299 -18.318 1.00 21.10 H new ATOM 0 HG2 GLN A 19 -0.783 -3.869 -19.038 1.00 14.22 H new ATOM 0 HG3 GLN A 19 -0.751 -2.473 -17.980 1.00 14.22 H new ATOM 0 HE21 GLN A 19 -1.020 -3.577 -21.192 1.00 61.35 H new ATOM 0 HE22 GLN A 19 -0.908 -2.015 -22.009 1.00 61.35 H new ATOM 378 N ALA A 20 3.882 -4.533 -18.203 1.00 44.42 N ATOM 379 CA ALA A 20 5.300 -4.526 -17.866 1.00 3.03 C ATOM 380 C ALA A 20 5.861 -3.108 -17.876 1.00 54.33 C ATOM 381 O ALA A 20 5.461 -2.266 -17.071 1.00 31.24 O ATOM 382 CB ALA A 20 6.077 -5.409 -18.831 1.00 33.40 C ATOM 0 H ALA A 20 3.288 -5.002 -17.519 1.00 44.42 H new ATOM 0 HA ALA A 20 5.409 -4.925 -16.857 1.00 3.03 H new ATOM 0 HB1 ALA A 20 7.134 -5.394 -18.567 1.00 33.40 H new ATOM 0 HB2 ALA A 20 5.703 -6.431 -18.771 1.00 33.40 H new ATOM 0 HB3 ALA A 20 5.951 -5.036 -19.847 1.00 33.40 H new TER 388 ALA A 20