USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 170 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+ -130:sc= -0.0878 (180deg=-1.34) USER MOD Single : A 7 ASN : amide:sc= 0.829 K(o=0.83,f=-7.1!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.505 K(o=-0.51,f=-3.2!) USER MOD Single : A 14 GLN : amide:sc= -6.25! C(o=-6.2!,f=-10!) USER MOD Single : A 18 ASN : amide:sc= -1.87 K(o=-1.9,f=-4.9!) USER MOD Single : A 19 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.57) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.497 12.917 -5.601 1.00 0.00 N ATOM 2 CA ARG A 1 1.610 12.082 -4.746 1.00 0.00 C ATOM 3 C ARG A 1 0.138 12.395 -5.004 1.00 0.00 C ATOM 4 O ARG A 1 -0.535 12.990 -4.163 1.00 0.00 O ATOM 5 CB ARG A 1 1.950 12.344 -3.277 1.00 0.00 C ATOM 6 CG ARG A 1 1.464 11.252 -2.337 1.00 0.00 C ATOM 7 CD ARG A 1 2.619 10.417 -1.807 1.00 0.00 C ATOM 8 NE ARG A 1 3.688 11.246 -1.260 1.00 0.00 N ATOM 9 CZ ARG A 1 3.649 11.791 -0.049 1.00 0.00 C ATOM 10 NH1 ARG A 1 2.601 11.591 0.738 1.00 0.00 N ATOM 11 NH2 ARG A 1 4.659 12.537 0.379 1.00 0.00 N ATOM 0 H1 ARG A 1 3.191 12.308 -6.080 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.925 13.415 -6.312 1.00 0.00 H new ATOM 0 H3 ARG A 1 2.996 13.612 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 1 1.773 11.032 -4.988 1.00 0.00 H new ATOM 0 HB2 ARG A 1 3.030 12.446 -3.175 1.00 0.00 H new ATOM 0 HB3 ARG A 1 1.511 13.295 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.926 11.702 -1.502 1.00 0.00 H new ATOM 0 HG3 ARG A 1 0.758 10.607 -2.861 1.00 0.00 H new ATOM 0 HD2 ARG A 1 2.253 9.741 -1.034 1.00 0.00 H new ATOM 0 HD3 ARG A 1 3.016 9.797 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 1 4.510 11.416 -1.839 1.00 0.00 H new ATOM 0 HH11 ARG A 1 1.822 11.018 0.414 1.00 0.00 H new ATOM 0 HH12 ARG A 1 2.574 12.011 1.667 1.00 0.00 H new ATOM 0 HH21 ARG A 1 5.468 12.693 -0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.626 12.954 1.309 1.00 0.00 H new ATOM 27 N PRO A 2 -0.383 11.994 -6.175 1.00 0.00 N ATOM 28 CA PRO A 2 -1.781 12.234 -6.539 1.00 0.00 C ATOM 29 C PRO A 2 -2.735 11.276 -5.836 1.00 0.00 C ATOM 30 O PRO A 2 -2.309 10.285 -5.242 1.00 0.00 O ATOM 31 CB PRO A 2 -1.792 11.988 -8.046 1.00 0.00 C ATOM 32 CG PRO A 2 -0.711 10.987 -8.269 1.00 0.00 C ATOM 33 CD PRO A 2 0.349 11.277 -7.237 1.00 0.00 C ATOM 0 HA PRO A 2 -2.117 13.230 -6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.758 11.609 -8.379 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.602 12.907 -8.600 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.092 9.972 -8.161 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.306 11.070 -9.277 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.803 10.360 -6.861 1.00 0.00 H new ATOM 0 HD3 PRO A 2 1.154 11.886 -7.650 1.00 0.00 H new ATOM 41 N GLU A 3 -4.027 11.576 -5.909 1.00 0.00 N ATOM 42 CA GLU A 3 -5.042 10.739 -5.281 1.00 0.00 C ATOM 43 C GLU A 3 -5.725 9.847 -6.311 1.00 0.00 C ATOM 44 O GLU A 3 -6.238 8.777 -5.981 1.00 0.00 O ATOM 45 CB GLU A 3 -6.083 11.610 -4.573 1.00 0.00 C ATOM 46 CG GLU A 3 -6.125 11.403 -3.067 1.00 0.00 C ATOM 47 CD GLU A 3 -5.225 12.367 -2.319 1.00 0.00 C ATOM 48 OE1 GLU A 3 -5.562 13.568 -2.260 1.00 0.00 O ATOM 49 OE2 GLU A 3 -4.186 11.920 -1.790 1.00 0.00 O ATOM 0 H GLU A 3 -4.396 12.392 -6.397 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.549 10.102 -4.546 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -5.870 12.658 -4.782 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.068 11.396 -4.989 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.150 11.523 -2.716 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.827 10.380 -2.836 1.00 0.00 H new ATOM 56 N CYS A 4 -5.730 10.296 -7.561 1.00 0.00 N ATOM 57 CA CYS A 4 -6.352 9.542 -8.644 1.00 0.00 C ATOM 58 C CYS A 4 -5.524 9.648 -9.923 1.00 0.00 C ATOM 59 O CYS A 4 -4.789 10.616 -10.117 1.00 0.00 O ATOM 60 CB CYS A 4 -7.772 10.056 -8.892 1.00 0.00 C ATOM 61 SG CYS A 4 -8.664 9.175 -10.212 1.00 0.00 S ATOM 0 H CYS A 4 -5.310 11.179 -7.850 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.398 8.493 -8.352 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.342 9.975 -7.967 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.724 11.115 -9.145 1.00 0.00 H new ATOM 66 N VAL A 5 -5.643 8.647 -10.793 1.00 0.00 N ATOM 67 CA VAL A 5 -4.899 8.634 -12.047 1.00 0.00 C ATOM 68 C VAL A 5 -5.819 8.373 -13.236 1.00 0.00 C ATOM 69 O VAL A 5 -6.066 9.266 -14.047 1.00 0.00 O ATOM 70 CB VAL A 5 -3.787 7.570 -12.027 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.948 7.648 -13.293 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.916 7.732 -10.790 1.00 0.00 C ATOM 0 H VAL A 5 -6.247 7.837 -10.652 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.448 9.620 -12.155 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.253 6.585 -11.989 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.167 6.888 -13.260 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.584 7.477 -14.162 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.491 8.635 -13.366 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.135 6.971 -10.793 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.459 8.721 -10.794 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.529 7.619 -9.896 1.00 0.00 H new ATOM 82 N LEU A 6 -6.323 7.146 -13.337 1.00 0.00 N ATOM 83 CA LEU A 6 -7.210 6.771 -14.427 1.00 0.00 C ATOM 84 C LEU A 6 -8.670 7.024 -14.064 1.00 0.00 C ATOM 85 O LEU A 6 -9.017 7.142 -12.889 1.00 0.00 O ATOM 86 CB LEU A 6 -7.007 5.299 -14.762 1.00 0.00 C ATOM 87 CG LEU A 6 -7.500 4.863 -16.115 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.775 5.644 -17.179 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.256 3.382 -16.274 1.00 0.00 C ATOM 0 H LEU A 6 -6.130 6.395 -12.674 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.968 7.385 -15.295 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.943 5.073 -14.694 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.509 4.700 -14.002 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.569 5.053 -16.211 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.127 5.333 -18.162 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.968 6.708 -17.044 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.704 5.457 -17.102 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.611 3.058 -17.252 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.189 3.178 -16.189 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.792 2.839 -15.496 1.00 0.00 H new ATOM 101 N ASN A 7 -9.520 7.100 -15.084 1.00 0.00 N ATOM 102 CA ASN A 7 -10.946 7.332 -14.879 1.00 0.00 C ATOM 103 C ASN A 7 -11.574 6.181 -14.099 1.00 0.00 C ATOM 104 O ASN A 7 -12.391 6.395 -13.205 1.00 0.00 O ATOM 105 CB ASN A 7 -11.654 7.494 -16.227 1.00 0.00 C ATOM 106 CG ASN A 7 -11.891 8.949 -16.584 1.00 0.00 C ATOM 107 OD1 ASN A 7 -11.377 9.853 -15.923 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.672 9.183 -17.633 1.00 0.00 N ATOM 0 H ASN A 7 -9.245 7.004 -16.062 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.063 8.249 -14.301 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.056 7.024 -17.007 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.609 6.969 -16.198 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.867 10.142 -17.920 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.077 8.403 -18.152 1.00 0.00 H new ATOM 115 N SER A 8 -11.182 4.959 -14.446 1.00 0.00 N ATOM 116 CA SER A 8 -11.702 3.769 -13.781 1.00 0.00 C ATOM 117 C SER A 8 -11.442 3.820 -12.276 1.00 0.00 C ATOM 118 O SER A 8 -12.091 3.114 -11.504 1.00 0.00 O ATOM 119 CB SER A 8 -11.069 2.511 -14.376 1.00 0.00 C ATOM 120 OG SER A 8 -11.870 1.980 -15.417 1.00 0.00 O ATOM 0 H SER A 8 -10.505 4.767 -15.185 1.00 0.00 H new ATOM 0 HA SER A 8 -12.780 3.739 -13.941 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.077 2.747 -14.761 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.939 1.762 -13.595 1.00 0.00 H new ATOM 0 HG SER A 8 -11.442 1.177 -15.782 1.00 0.00 H new ATOM 126 N ASP A 9 -10.492 4.658 -11.863 1.00 0.00 N ATOM 127 CA ASP A 9 -10.153 4.800 -10.453 1.00 0.00 C ATOM 128 C ASP A 9 -11.410 4.913 -9.592 1.00 0.00 C ATOM 129 O ASP A 9 -11.503 4.305 -8.526 1.00 0.00 O ATOM 130 CB ASP A 9 -9.269 6.030 -10.254 1.00 0.00 C ATOM 131 CG ASP A 9 -7.845 5.800 -10.724 1.00 0.00 C ATOM 132 OD1 ASP A 9 -7.663 5.112 -11.750 1.00 0.00 O ATOM 133 OD2 ASP A 9 -6.914 6.310 -10.066 1.00 0.00 O ATOM 0 H ASP A 9 -9.944 5.249 -12.488 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.609 3.908 -10.141 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.696 6.873 -10.797 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.261 6.302 -9.198 1.00 0.00 H new ATOM 138 N CYS A 10 -12.377 5.692 -10.068 1.00 0.00 N ATOM 139 CA CYS A 10 -13.630 5.884 -9.356 1.00 0.00 C ATOM 140 C CYS A 10 -14.691 4.926 -9.906 1.00 0.00 C ATOM 141 O CYS A 10 -14.391 4.096 -10.763 1.00 0.00 O ATOM 142 CB CYS A 10 -14.093 7.338 -9.498 1.00 0.00 C ATOM 143 SG CYS A 10 -12.746 8.556 -9.679 1.00 0.00 S ATOM 0 H CYS A 10 -12.313 6.202 -10.949 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.481 5.669 -8.298 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.750 7.412 -10.365 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.688 7.602 -8.624 1.00 0.00 H new ATOM 148 N PRO A 11 -15.945 5.017 -9.426 1.00 0.00 N ATOM 149 CA PRO A 11 -17.023 4.147 -9.886 1.00 0.00 C ATOM 150 C PRO A 11 -17.699 4.677 -11.146 1.00 0.00 C ATOM 151 O PRO A 11 -17.572 5.855 -11.478 1.00 0.00 O ATOM 152 CB PRO A 11 -17.990 4.162 -8.707 1.00 0.00 C ATOM 153 CG PRO A 11 -17.817 5.510 -8.087 1.00 0.00 C ATOM 154 CD PRO A 11 -16.414 5.968 -8.404 1.00 0.00 C ATOM 0 HA PRO A 11 -16.670 3.153 -10.159 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -19.017 4.007 -9.036 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.760 3.368 -7.997 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -18.550 6.213 -8.483 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.972 5.461 -7.009 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.404 6.992 -8.778 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.779 5.946 -7.519 1.00 0.00 H new ATOM 162 N SER A 12 -18.410 3.798 -11.846 1.00 0.00 N ATOM 163 CA SER A 12 -19.101 4.173 -13.073 1.00 0.00 C ATOM 164 C SER A 12 -20.016 5.373 -12.845 1.00 0.00 C ATOM 165 O SER A 12 -21.200 5.217 -12.548 1.00 0.00 O ATOM 166 CB SER A 12 -19.914 2.993 -13.606 1.00 0.00 C ATOM 167 OG SER A 12 -20.656 3.363 -14.755 1.00 0.00 O ATOM 0 H SER A 12 -18.522 2.819 -11.583 1.00 0.00 H new ATOM 0 HA SER A 12 -18.348 4.451 -13.810 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.245 2.168 -13.851 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.592 2.635 -12.831 1.00 0.00 H new ATOM 0 HG SER A 12 -21.166 2.591 -15.078 1.00 0.00 H new ATOM 173 N ASN A 13 -19.456 6.571 -12.989 1.00 0.00 N ATOM 174 CA ASN A 13 -20.212 7.807 -12.803 1.00 0.00 C ATOM 175 C ASN A 13 -19.271 9.003 -12.735 1.00 0.00 C ATOM 176 O ASN A 13 -19.469 10.005 -13.423 1.00 0.00 O ATOM 177 CB ASN A 13 -21.060 7.739 -11.529 1.00 0.00 C ATOM 178 CG ASN A 13 -22.541 7.906 -11.810 1.00 0.00 C ATOM 179 OD1 ASN A 13 -22.948 8.128 -12.951 1.00 0.00 O ATOM 180 ND2 ASN A 13 -23.356 7.796 -10.767 1.00 0.00 N ATOM 0 H ASN A 13 -18.476 6.713 -13.235 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.877 7.927 -13.659 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -20.892 6.782 -11.035 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.734 8.516 -10.837 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -24.363 7.896 -10.894 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.975 7.612 -9.839 1.00 0.00 H new ATOM 187 N GLN A 14 -18.250 8.889 -11.896 1.00 0.00 N ATOM 188 CA GLN A 14 -17.274 9.957 -11.728 1.00 0.00 C ATOM 189 C GLN A 14 -16.126 9.809 -12.721 1.00 0.00 C ATOM 190 O GLN A 14 -16.048 8.825 -13.457 1.00 0.00 O ATOM 191 CB GLN A 14 -16.727 9.948 -10.296 1.00 0.00 C ATOM 192 CG GLN A 14 -17.733 10.367 -9.224 1.00 0.00 C ATOM 193 CD GLN A 14 -19.185 10.157 -9.622 1.00 0.00 C ATOM 194 OE1 GLN A 14 -19.647 10.689 -10.631 1.00 0.00 O ATOM 195 NE2 GLN A 14 -19.909 9.377 -8.828 1.00 0.00 N ATOM 0 H GLN A 14 -18.076 8.065 -11.320 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.773 10.907 -11.919 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.368 8.945 -10.065 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.866 10.614 -10.247 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.532 9.805 -8.312 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.580 11.420 -8.989 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.485 8.956 -8.001 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -20.890 9.198 -9.045 1.00 0.00 H new ATOM 204 N ALA A 15 -15.235 10.793 -12.732 1.00 0.00 N ATOM 205 CA ALA A 15 -14.086 10.778 -13.627 1.00 0.00 C ATOM 206 C ALA A 15 -12.810 11.125 -12.876 1.00 0.00 C ATOM 207 O ALA A 15 -12.855 11.597 -11.739 1.00 0.00 O ATOM 208 CB ALA A 15 -14.294 11.749 -14.778 1.00 0.00 C ATOM 0 H ALA A 15 -15.287 11.614 -12.129 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.986 9.770 -14.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.426 11.724 -15.436 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.183 11.463 -15.339 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.423 12.757 -14.385 1.00 0.00 H new ATOM 214 N CYS A 16 -11.672 10.898 -13.517 1.00 0.00 N ATOM 215 CA CYS A 16 -10.385 11.194 -12.907 1.00 0.00 C ATOM 216 C CYS A 16 -9.750 12.418 -13.556 1.00 0.00 C ATOM 217 O CYS A 16 -9.432 12.410 -14.745 1.00 0.00 O ATOM 218 CB CYS A 16 -9.450 9.994 -13.022 1.00 0.00 C ATOM 219 SG CYS A 16 -8.013 10.076 -11.908 1.00 0.00 S ATOM 0 H CYS A 16 -11.615 10.510 -14.459 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.551 11.408 -11.851 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.012 9.085 -12.809 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.097 9.917 -14.050 1.00 0.00 H new ATOM 224 N VAL A 17 -9.573 13.469 -12.765 1.00 0.00 N ATOM 225 CA VAL A 17 -8.985 14.705 -13.257 1.00 0.00 C ATOM 226 C VAL A 17 -8.315 15.475 -12.120 1.00 0.00 C ATOM 227 O VAL A 17 -8.707 15.353 -10.959 1.00 0.00 O ATOM 228 CB VAL A 17 -10.053 15.579 -13.941 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.304 15.613 -13.095 1.00 0.00 C ATOM 230 CG2 VAL A 17 -9.538 16.986 -14.223 1.00 0.00 C ATOM 0 H VAL A 17 -9.829 13.488 -11.778 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.224 14.449 -13.994 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.292 15.134 -14.907 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.056 16.232 -13.583 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -11.690 14.601 -12.975 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.070 16.031 -12.116 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.321 17.570 -14.706 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.254 17.464 -13.286 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.670 16.931 -14.880 1.00 0.00 H new ATOM 240 N ASN A 18 -7.299 16.261 -12.462 1.00 0.00 N ATOM 241 CA ASN A 18 -6.570 17.042 -11.470 1.00 0.00 C ATOM 242 C ASN A 18 -5.980 16.132 -10.398 1.00 0.00 C ATOM 243 O ASN A 18 -6.123 16.390 -9.204 1.00 0.00 O ATOM 244 CB ASN A 18 -7.490 18.079 -10.823 1.00 0.00 C ATOM 245 CG ASN A 18 -6.762 18.938 -9.806 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.569 18.756 -9.565 1.00 0.00 O ATOM 247 ND2 ASN A 18 -7.479 19.880 -9.204 1.00 0.00 N ATOM 0 H ASN A 18 -6.962 16.374 -13.418 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.756 17.560 -11.977 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.915 18.718 -11.597 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.322 17.570 -10.337 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.043 20.488 -8.511 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.466 19.995 -9.435 1.00 0.00 H new ATOM 254 N GLN A 19 -5.315 15.066 -10.834 1.00 0.00 N ATOM 255 CA GLN A 19 -4.703 14.116 -9.915 1.00 0.00 C ATOM 256 C GLN A 19 -5.687 13.700 -8.824 1.00 0.00 C ATOM 257 O GLN A 19 -5.289 13.351 -7.713 1.00 0.00 O ATOM 258 CB GLN A 19 -3.451 14.727 -9.287 1.00 0.00 C ATOM 259 CG GLN A 19 -2.232 14.686 -10.193 1.00 0.00 C ATOM 260 CD GLN A 19 -1.028 15.374 -9.581 1.00 0.00 C ATOM 261 OE1 GLN A 19 -0.012 14.739 -9.299 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.135 16.682 -9.373 1.00 0.00 N ATOM 0 H GLN A 19 -5.187 14.840 -11.820 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.423 13.226 -10.479 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.658 15.763 -9.018 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.223 14.197 -8.362 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.981 13.648 -10.411 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.474 15.162 -11.143 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.996 17.169 -9.622 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.356 17.199 -8.965 1.00 0.00 H new ATOM 271 N LYS A 20 -6.975 13.741 -9.152 1.00 0.00 N ATOM 272 CA LYS A 20 -8.021 13.370 -8.205 1.00 0.00 C ATOM 273 C LYS A 20 -9.317 13.030 -8.936 1.00 0.00 C ATOM 274 O LYS A 20 -9.382 13.089 -10.163 1.00 0.00 O ATOM 275 CB LYS A 20 -8.267 14.509 -7.215 1.00 0.00 C ATOM 276 CG LYS A 20 -7.535 14.336 -5.894 1.00 0.00 C ATOM 277 CD LYS A 20 -8.176 15.161 -4.790 1.00 0.00 C ATOM 278 CE LYS A 20 -8.036 16.652 -5.054 1.00 0.00 C ATOM 279 NZ LYS A 20 -7.631 17.397 -3.830 1.00 0.00 N ATOM 0 H LYS A 20 -7.320 14.028 -10.068 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.688 12.487 -7.659 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.958 15.449 -7.672 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.337 14.586 -7.021 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.537 13.283 -5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.493 14.632 -6.013 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.232 14.903 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.712 14.915 -3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -7.297 16.814 -5.839 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.983 17.046 -5.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.546 18.410 -4.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.349 17.264 -3.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.715 17.039 -3.493 1.00 0.00 H new ATOM 293 N CYS A 21 -10.346 12.674 -8.174 1.00 0.00 N ATOM 294 CA CYS A 21 -11.639 12.327 -8.753 1.00 0.00 C ATOM 295 C CYS A 21 -12.626 13.483 -8.618 1.00 0.00 C ATOM 296 O CYS A 21 -12.578 14.242 -7.650 1.00 0.00 O ATOM 297 CB CYS A 21 -12.206 11.078 -8.077 1.00 0.00 C ATOM 298 SG CYS A 21 -13.563 10.286 -9.000 1.00 0.00 S ATOM 0 H CYS A 21 -10.310 12.618 -7.156 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.489 12.123 -9.813 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.402 10.354 -7.941 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.565 11.346 -7.083 1.00 0.00 H new ATOM 303 N ARG A 22 -13.521 13.607 -9.594 1.00 0.00 N ATOM 304 CA ARG A 22 -14.521 14.670 -9.584 1.00 0.00 C ATOM 305 C ARG A 22 -15.779 14.237 -10.335 1.00 0.00 C ATOM 306 O ARG A 22 -15.772 13.247 -11.067 1.00 0.00 O ATOM 307 CB ARG A 22 -13.939 15.952 -10.198 1.00 0.00 C ATOM 308 CG ARG A 22 -14.983 16.982 -10.615 1.00 0.00 C ATOM 309 CD ARG A 22 -14.340 18.227 -11.202 1.00 0.00 C ATOM 310 NE ARG A 22 -13.409 18.856 -10.270 1.00 0.00 N ATOM 311 CZ ARG A 22 -12.445 19.692 -10.645 1.00 0.00 C ATOM 312 NH1 ARG A 22 -12.291 19.997 -11.926 1.00 0.00 N ATOM 313 NH2 ARG A 22 -11.634 20.222 -9.741 1.00 0.00 N ATOM 0 H ARG A 22 -13.574 12.985 -10.401 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.798 14.874 -8.550 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.262 16.410 -9.477 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.342 15.684 -11.070 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.657 16.540 -11.349 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.588 17.258 -9.751 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.812 17.964 -12.119 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.117 18.941 -11.475 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.503 18.643 -9.277 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.912 19.590 -12.625 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.551 20.638 -12.212 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.748 19.989 -8.755 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.896 20.863 -10.032 1.00 0.00 H new ATOM 327 N ASP A 23 -16.854 14.992 -10.144 1.00 0.00 N ATOM 328 CA ASP A 23 -18.126 14.699 -10.796 1.00 0.00 C ATOM 329 C ASP A 23 -18.219 15.408 -12.146 1.00 0.00 C ATOM 330 O ASP A 23 -18.447 16.616 -12.205 1.00 0.00 O ATOM 331 CB ASP A 23 -19.288 15.132 -9.901 1.00 0.00 C ATOM 332 CG ASP A 23 -19.308 14.387 -8.581 1.00 0.00 C ATOM 333 OD1 ASP A 23 -18.692 13.304 -8.502 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.938 14.888 -7.625 1.00 0.00 O ATOM 0 H ASP A 23 -16.871 15.815 -9.541 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.184 13.624 -10.964 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.217 16.203 -9.710 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -20.229 14.964 -10.425 1.00 0.00 H new ATOM 339 N PRO A 24 -18.045 14.667 -13.254 1.00 0.00 N ATOM 340 CA PRO A 24 -18.114 15.239 -14.602 1.00 0.00 C ATOM 341 C PRO A 24 -19.513 15.737 -14.948 1.00 0.00 C ATOM 342 O PRO A 24 -20.460 14.925 -14.894 1.00 0.00 O ATOM 343 CB PRO A 24 -17.722 14.071 -15.512 1.00 0.00 C ATOM 344 CG PRO A 24 -18.023 12.849 -14.716 1.00 0.00 C ATOM 345 CD PRO A 24 -17.768 13.218 -13.282 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.650 16.937 -15.269 1.00 0.00 O ATOM 0 HA PRO A 24 -17.466 16.110 -14.706 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.290 14.087 -16.442 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.667 14.117 -15.782 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.056 12.534 -14.860 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.390 12.017 -15.024 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.421 12.670 -12.603 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.742 12.998 -12.986 1.00 0.00 H new TER 354 PRO A 24