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+ 128:sc= 0.015 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.398 K(o=-0.4,f=-6.6!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0177 USER MOD Single : A 12 SER OG : rot 180:sc= -0.581 USER MOD Single : A 13 ASN : amide:sc=-0.00461 K(o=-0.0046,f=-0.7) USER MOD Single : A 14 GLN : amide:sc= -0.0979 K(o=-0.098,f=-0.67) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.298 K(o=-0.3,f=-1.5) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.063 12.196 -1.813 1.00 0.00 N ATOM 2 CA ARG A 1 -0.425 11.196 -2.799 1.00 0.00 C ATOM 3 C ARG A 1 -1.680 11.695 -3.514 1.00 0.00 C ATOM 4 O ARG A 1 -2.511 12.383 -2.921 1.00 0.00 O ATOM 5 CB ARG A 1 -0.718 9.886 -2.062 1.00 0.00 C ATOM 6 CG ARG A 1 0.496 8.979 -1.932 1.00 0.00 C ATOM 7 CD ARG A 1 0.683 8.493 -0.503 1.00 0.00 C ATOM 8 NE ARG A 1 1.297 7.169 -0.451 1.00 0.00 N ATOM 9 CZ ARG A 1 1.547 6.515 0.678 1.00 0.00 C ATOM 10 NH1 ARG A 1 1.240 7.063 1.846 1.00 0.00 N ATOM 11 NH2 ARG A 1 2.105 5.312 0.642 1.00 0.00 N ATOM 0 H1 ARG A 1 0.192 11.738 -0.888 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.971 12.587 -2.135 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.632 12.964 -1.725 1.00 0.00 H new ATOM 0 HA ARG A 1 0.342 11.035 -3.557 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.099 10.115 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.507 9.350 -2.589 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.383 8.122 -2.596 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.388 9.516 -2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 1 1.305 9.203 0.043 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.284 8.464 -0.000 1.00 0.00 H new ATOM 0 HE ARG A 1 1.548 6.721 -1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.811 7.988 1.878 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.433 6.560 2.712 1.00 0.00 H new ATOM 0 HH21 ARG A 1 2.343 4.887 -0.254 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.296 4.812 1.510 1.00 0.00 H new ATOM 27 N PRO A 2 -1.831 11.354 -4.805 1.00 0.00 N ATOM 28 CA PRO A 2 -2.987 11.772 -5.604 1.00 0.00 C ATOM 29 C PRO A 2 -4.245 10.980 -5.263 1.00 0.00 C ATOM 30 O PRO A 2 -4.167 9.871 -4.736 1.00 0.00 O ATOM 31 CB PRO A 2 -2.546 11.475 -7.036 1.00 0.00 C ATOM 32 CG PRO A 2 -1.591 10.339 -6.904 1.00 0.00 C ATOM 33 CD PRO A 2 -0.884 10.537 -5.590 1.00 0.00 C ATOM 0 HA PRO A 2 -3.250 12.815 -5.428 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.395 11.209 -7.666 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.070 12.343 -7.493 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.116 9.384 -6.924 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.881 10.329 -7.731 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.674 9.586 -5.101 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.071 11.046 -5.721 1.00 0.00 H new ATOM 41 N GLU A 3 -5.405 11.555 -5.569 1.00 0.00 N ATOM 42 CA GLU A 3 -6.675 10.895 -5.294 1.00 0.00 C ATOM 43 C GLU A 3 -6.919 9.763 -6.285 1.00 0.00 C ATOM 44 O GLU A 3 -7.605 8.788 -5.975 1.00 0.00 O ATOM 45 CB GLU A 3 -7.826 11.900 -5.355 1.00 0.00 C ATOM 46 CG GLU A 3 -8.557 12.067 -4.032 1.00 0.00 C ATOM 47 CD GLU A 3 -8.168 13.342 -3.311 1.00 0.00 C ATOM 48 OE1 GLU A 3 -8.273 14.426 -3.922 1.00 0.00 O ATOM 49 OE2 GLU A 3 -7.757 13.257 -2.134 1.00 0.00 O ATOM 0 H GLU A 3 -5.490 12.473 -6.006 1.00 0.00 H new ATOM 0 HA GLU A 3 -6.628 10.475 -4.289 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.436 12.868 -5.670 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.537 11.580 -6.116 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -9.632 12.069 -4.212 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.343 11.211 -3.392 1.00 0.00 H new ATOM 56 N CYS A 4 -6.353 9.898 -7.481 1.00 0.00 N ATOM 57 CA CYS A 4 -6.510 8.885 -8.517 1.00 0.00 C ATOM 58 C CYS A 4 -5.738 9.259 -9.776 1.00 0.00 C ATOM 59 O CYS A 4 -5.074 10.295 -9.827 1.00 0.00 O ATOM 60 CB CYS A 4 -7.991 8.701 -8.857 1.00 0.00 C ATOM 61 SG CYS A 4 -8.892 10.259 -9.141 1.00 0.00 S ATOM 0 H CYS A 4 -5.783 10.698 -7.755 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.107 7.949 -8.131 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.073 8.079 -9.749 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.474 8.158 -8.045 1.00 0.00 H new ATOM 66 N VAL A 5 -5.839 8.412 -10.794 1.00 0.00 N ATOM 67 CA VAL A 5 -5.163 8.649 -12.063 1.00 0.00 C ATOM 68 C VAL A 5 -6.151 8.556 -13.221 1.00 0.00 C ATOM 69 O VAL A 5 -6.449 9.554 -13.878 1.00 0.00 O ATOM 70 CB VAL A 5 -4.020 7.643 -12.293 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.083 8.138 -13.385 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.260 7.392 -11.001 1.00 0.00 C ATOM 0 H VAL A 5 -6.385 7.551 -10.764 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.740 9.653 -12.020 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.454 6.698 -12.620 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.282 7.414 -13.533 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.639 8.259 -14.315 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.656 9.097 -13.091 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.457 6.679 -11.184 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.837 8.329 -10.639 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.940 6.988 -10.251 1.00 0.00 H new ATOM 82 N LEU A 6 -6.663 7.352 -13.459 1.00 0.00 N ATOM 83 CA LEU A 6 -7.620 7.124 -14.528 1.00 0.00 C ATOM 84 C LEU A 6 -9.042 7.409 -14.053 1.00 0.00 C ATOM 85 O LEU A 6 -9.317 7.414 -12.853 1.00 0.00 O ATOM 86 CB LEU A 6 -7.511 5.682 -15.016 1.00 0.00 C ATOM 87 CG LEU A 6 -7.956 5.437 -16.433 1.00 0.00 C ATOM 88 CD1 LEU A 6 -7.136 6.292 -17.363 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.785 3.971 -16.760 1.00 0.00 C ATOM 0 H LEU A 6 -6.427 6.518 -12.921 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.392 7.803 -15.350 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.473 5.363 -14.920 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.102 5.048 -14.354 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.007 5.701 -16.552 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.454 6.119 -18.391 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.278 7.343 -17.111 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.082 6.034 -17.260 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.106 3.787 -17.785 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.736 3.694 -16.653 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.390 3.373 -16.078 1.00 0.00 H new ATOM 101 N ASN A 7 -9.943 7.642 -15.001 1.00 0.00 N ATOM 102 CA ASN A 7 -11.335 7.924 -14.681 1.00 0.00 C ATOM 103 C ASN A 7 -11.988 6.729 -13.993 1.00 0.00 C ATOM 104 O ASN A 7 -12.648 6.873 -12.963 1.00 0.00 O ATOM 105 CB ASN A 7 -12.101 8.286 -15.953 1.00 0.00 C ATOM 106 CG ASN A 7 -11.854 9.718 -16.388 1.00 0.00 C ATOM 107 OD1 ASN A 7 -10.990 10.404 -15.842 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.612 10.175 -17.377 1.00 0.00 N ATOM 0 H ASN A 7 -9.732 7.641 -15.999 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.366 8.770 -13.994 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.808 7.609 -16.756 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -13.168 8.139 -15.786 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.490 11.130 -17.713 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.316 9.571 -17.801 1.00 0.00 H new ATOM 115 N SER A 8 -11.794 5.545 -14.568 1.00 0.00 N ATOM 116 CA SER A 8 -12.361 4.320 -14.012 1.00 0.00 C ATOM 117 C SER A 8 -11.941 4.129 -12.556 1.00 0.00 C ATOM 118 O SER A 8 -12.582 3.388 -11.809 1.00 0.00 O ATOM 119 CB SER A 8 -11.928 3.112 -14.842 1.00 0.00 C ATOM 120 OG SER A 8 -10.522 2.937 -14.797 1.00 0.00 O ATOM 0 H SER A 8 -11.248 5.408 -15.419 1.00 0.00 H new ATOM 0 HA SER A 8 -13.447 4.408 -14.046 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.421 2.215 -14.468 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.248 3.244 -15.876 1.00 0.00 H new ATOM 0 HG SER A 8 -10.272 2.157 -15.335 1.00 0.00 H new ATOM 126 N ASP A 9 -10.860 4.797 -12.155 1.00 0.00 N ATOM 127 CA ASP A 9 -10.353 4.699 -10.788 1.00 0.00 C ATOM 128 C ASP A 9 -11.487 4.745 -9.765 1.00 0.00 C ATOM 129 O ASP A 9 -11.488 3.990 -8.793 1.00 0.00 O ATOM 130 CB ASP A 9 -9.361 5.830 -10.512 1.00 0.00 C ATOM 131 CG ASP A 9 -8.662 5.675 -9.176 1.00 0.00 C ATOM 132 OD1 ASP A 9 -9.362 5.567 -8.148 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.413 5.661 -9.158 1.00 0.00 O ATOM 0 H ASP A 9 -10.317 5.414 -12.760 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.847 3.738 -10.690 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.616 5.858 -11.307 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.887 6.784 -10.535 1.00 0.00 H new ATOM 138 N CYS A 10 -12.453 5.634 -9.989 1.00 0.00 N ATOM 139 CA CYS A 10 -13.585 5.770 -9.086 1.00 0.00 C ATOM 140 C CYS A 10 -14.724 4.844 -9.510 1.00 0.00 C ATOM 141 O CYS A 10 -14.602 4.106 -10.489 1.00 0.00 O ATOM 142 CB CYS A 10 -14.075 7.219 -9.065 1.00 0.00 C ATOM 143 SG CYS A 10 -12.783 8.473 -9.351 1.00 0.00 S ATOM 0 H CYS A 10 -12.471 6.268 -10.788 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.259 5.490 -8.084 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.848 7.336 -9.824 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.543 7.415 -8.100 1.00 0.00 H new ATOM 148 N PRO A 11 -15.847 4.863 -8.773 1.00 0.00 N ATOM 149 CA PRO A 11 -17.008 4.024 -9.059 1.00 0.00 C ATOM 150 C PRO A 11 -17.904 4.613 -10.145 1.00 0.00 C ATOM 151 O PRO A 11 -17.542 5.585 -10.810 1.00 0.00 O ATOM 152 CB PRO A 11 -17.764 3.983 -7.718 1.00 0.00 C ATOM 153 CG PRO A 11 -16.963 4.815 -6.762 1.00 0.00 C ATOM 154 CD PRO A 11 -16.079 5.692 -7.592 1.00 0.00 C ATOM 0 HA PRO A 11 -16.711 3.044 -9.432 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.774 4.379 -7.828 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.861 2.959 -7.357 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.617 5.414 -6.128 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -16.370 4.183 -6.101 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -16.563 6.636 -7.845 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.150 5.938 -7.078 1.00 0.00 H new ATOM 162 N SER A 12 -19.080 4.014 -10.314 1.00 0.00 N ATOM 163 CA SER A 12 -20.046 4.464 -11.312 1.00 0.00 C ATOM 164 C SER A 12 -19.370 4.736 -12.658 1.00 0.00 C ATOM 165 O SER A 12 -19.208 3.827 -13.471 1.00 0.00 O ATOM 166 CB SER A 12 -20.783 5.710 -10.812 1.00 0.00 C ATOM 167 OG SER A 12 -20.004 6.420 -9.864 1.00 0.00 O ATOM 0 H SER A 12 -19.388 3.210 -9.768 1.00 0.00 H new ATOM 0 HA SER A 12 -20.773 3.666 -11.465 1.00 0.00 H new ATOM 0 HB2 SER A 12 -21.017 6.360 -11.655 1.00 0.00 H new ATOM 0 HB3 SER A 12 -21.732 5.418 -10.362 1.00 0.00 H new ATOM 0 HG SER A 12 -20.497 7.211 -9.562 1.00 0.00 H new ATOM 173 N ASN A 13 -18.974 5.983 -12.887 1.00 0.00 N ATOM 174 CA ASN A 13 -18.318 6.360 -14.126 1.00 0.00 C ATOM 175 C ASN A 13 -17.728 7.757 -14.008 1.00 0.00 C ATOM 176 O ASN A 13 -17.639 8.493 -14.991 1.00 0.00 O ATOM 177 CB ASN A 13 -19.302 6.300 -15.297 1.00 0.00 C ATOM 178 CG ASN A 13 -20.552 7.122 -15.048 1.00 0.00 C ATOM 179 OD1 ASN A 13 -21.421 6.731 -14.268 1.00 0.00 O ATOM 180 ND2 ASN A 13 -20.649 8.270 -15.710 1.00 0.00 N ATOM 0 H ASN A 13 -19.098 6.750 -12.226 1.00 0.00 H new ATOM 0 HA ASN A 13 -17.511 5.652 -14.316 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -18.809 6.659 -16.200 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -19.583 5.263 -15.478 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -21.467 8.865 -15.581 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -19.905 8.556 -16.347 1.00 0.00 H new ATOM 187 N GLN A 14 -17.325 8.117 -12.794 1.00 0.00 N ATOM 188 CA GLN A 14 -16.744 9.429 -12.543 1.00 0.00 C ATOM 189 C GLN A 14 -15.448 9.610 -13.324 1.00 0.00 C ATOM 190 O GLN A 14 -14.966 8.681 -13.972 1.00 0.00 O ATOM 191 CB GLN A 14 -16.483 9.622 -11.049 1.00 0.00 C ATOM 192 CG GLN A 14 -17.741 9.896 -10.243 1.00 0.00 C ATOM 193 CD GLN A 14 -17.498 9.858 -8.748 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.719 10.649 -8.214 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.163 8.935 -8.062 1.00 0.00 N ATOM 0 H GLN A 14 -17.390 7.519 -11.970 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.458 10.181 -12.878 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.996 8.730 -10.655 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.787 10.450 -10.914 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.138 10.873 -10.518 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.501 9.159 -10.502 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -18.799 8.300 -8.545 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -18.038 8.861 -7.052 1.00 0.00 H new ATOM 204 N ALA A 15 -14.890 10.812 -13.255 1.00 0.00 N ATOM 205 CA ALA A 15 -13.648 11.125 -13.950 1.00 0.00 C ATOM 206 C ALA A 15 -12.592 11.626 -12.973 1.00 0.00 C ATOM 207 O ALA A 15 -12.919 12.206 -11.936 1.00 0.00 O ATOM 208 CB ALA A 15 -13.897 12.157 -15.041 1.00 0.00 C ATOM 0 H ALA A 15 -15.280 11.589 -12.722 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.276 10.211 -14.413 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.960 12.381 -15.551 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.616 11.761 -15.759 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.294 13.069 -14.595 1.00 0.00 H new ATOM 214 N CYS A 16 -11.325 11.400 -13.303 1.00 0.00 N ATOM 215 CA CYS A 16 -10.227 11.829 -12.444 1.00 0.00 C ATOM 216 C CYS A 16 -9.424 12.953 -13.092 1.00 0.00 C ATOM 217 O CYS A 16 -8.600 12.713 -13.975 1.00 0.00 O ATOM 218 CB CYS A 16 -9.309 10.649 -12.126 1.00 0.00 C ATOM 219 SG CYS A 16 -8.065 11.000 -10.841 1.00 0.00 S ATOM 0 H CYS A 16 -11.033 10.924 -14.156 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.657 12.208 -11.517 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.919 9.804 -11.805 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.797 10.344 -13.039 1.00 0.00 H new ATOM 224 N VAL A 17 -9.665 14.178 -12.637 1.00 0.00 N ATOM 225 CA VAL A 17 -8.961 15.342 -13.159 1.00 0.00 C ATOM 226 C VAL A 17 -7.995 15.897 -12.120 1.00 0.00 C ATOM 227 O VAL A 17 -8.335 16.013 -10.943 1.00 0.00 O ATOM 228 CB VAL A 17 -9.939 16.457 -13.573 1.00 0.00 C ATOM 229 CG1 VAL A 17 -9.208 17.549 -14.339 1.00 0.00 C ATOM 230 CG2 VAL A 17 -11.085 15.889 -14.397 1.00 0.00 C ATOM 0 H VAL A 17 -10.344 14.390 -11.906 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.409 15.012 -14.039 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.361 16.898 -12.670 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -9.914 18.329 -14.624 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -8.429 17.977 -13.708 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -8.756 17.124 -15.235 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -11.764 16.694 -14.679 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -10.688 15.417 -15.296 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -11.625 15.148 -13.807 1.00 0.00 H new ATOM 240 N ASN A 18 -6.791 16.242 -12.560 1.00 0.00 N ATOM 241 CA ASN A 18 -5.781 16.787 -11.662 1.00 0.00 C ATOM 242 C ASN A 18 -5.473 15.810 -10.531 1.00 0.00 C ATOM 243 O ASN A 18 -5.414 16.194 -9.363 1.00 0.00 O ATOM 244 CB ASN A 18 -6.253 18.124 -11.088 1.00 0.00 C ATOM 245 CG ASN A 18 -5.136 19.144 -10.997 1.00 0.00 C ATOM 246 OD1 ASN A 18 -4.747 19.744 -11.998 1.00 0.00 O ATOM 247 ND2 ASN A 18 -4.615 19.346 -9.792 1.00 0.00 N ATOM 0 H ASN A 18 -6.491 16.154 -13.531 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.867 16.947 -12.234 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.053 18.521 -11.712 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.674 17.961 -10.096 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.861 20.022 -9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.969 18.825 -8.989 1.00 0.00 H new ATOM 254 N GLN A 19 -5.269 14.546 -10.890 1.00 0.00 N ATOM 255 CA GLN A 19 -4.956 13.510 -9.914 1.00 0.00 C ATOM 256 C GLN A 19 -6.039 13.403 -8.843 1.00 0.00 C ATOM 257 O GLN A 19 -5.764 13.008 -7.711 1.00 0.00 O ATOM 258 CB GLN A 19 -3.608 13.802 -9.264 1.00 0.00 C ATOM 259 CG GLN A 19 -2.431 13.191 -10.006 1.00 0.00 C ATOM 260 CD GLN A 19 -1.101 13.764 -9.561 1.00 0.00 C ATOM 261 OE1 GLN A 19 -1.042 14.608 -8.668 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.021 13.309 -10.186 1.00 0.00 N ATOM 0 H GLN A 19 -5.315 14.215 -11.854 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.910 12.556 -10.439 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.469 14.881 -9.204 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.618 13.425 -8.241 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.428 12.112 -9.850 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.555 13.358 -11.076 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.115 12.608 -10.921 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.902 13.660 -9.931 1.00 0.00 H new ATOM 271 N LYS A 20 -7.268 13.751 -9.206 1.00 0.00 N ATOM 272 CA LYS A 20 -8.387 13.687 -8.271 1.00 0.00 C ATOM 273 C LYS A 20 -9.689 13.381 -9.008 1.00 0.00 C ATOM 274 O LYS A 20 -9.861 13.756 -10.166 1.00 0.00 O ATOM 275 CB LYS A 20 -8.504 15.003 -7.496 1.00 0.00 C ATOM 276 CG LYS A 20 -9.813 15.160 -6.734 1.00 0.00 C ATOM 277 CD LYS A 20 -9.834 16.445 -5.921 1.00 0.00 C ATOM 278 CE LYS A 20 -11.224 17.057 -5.884 1.00 0.00 C ATOM 279 NZ LYS A 20 -11.184 18.534 -6.068 1.00 0.00 N ATOM 0 H LYS A 20 -7.516 14.080 -10.139 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.201 12.880 -7.562 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.675 15.073 -6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.400 15.834 -8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.646 15.159 -7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.954 14.306 -6.071 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.499 16.239 -4.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.132 17.160 -6.350 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.839 16.610 -6.665 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.699 16.822 -4.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.152 18.914 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.619 18.963 -5.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.754 18.758 -6.988 1.00 0.00 H new ATOM 293 N CYS A 21 -10.599 12.692 -8.327 1.00 0.00 N ATOM 294 CA CYS A 21 -11.881 12.330 -8.919 1.00 0.00 C ATOM 295 C CYS A 21 -12.804 13.541 -9.027 1.00 0.00 C ATOM 296 O CYS A 21 -12.620 14.542 -8.333 1.00 0.00 O ATOM 297 CB CYS A 21 -12.556 11.233 -8.096 1.00 0.00 C ATOM 298 SG CYS A 21 -13.750 10.231 -9.040 1.00 0.00 S ATOM 0 H CYS A 21 -10.472 12.374 -7.366 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.689 11.957 -9.925 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.789 10.576 -7.686 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.069 11.691 -7.250 1.00 0.00 H new ATOM 303 N ARG A 22 -13.796 13.438 -9.905 1.00 0.00 N ATOM 304 CA ARG A 22 -14.756 14.515 -10.115 1.00 0.00 C ATOM 305 C ARG A 22 -15.913 14.036 -10.984 1.00 0.00 C ATOM 306 O ARG A 22 -15.800 13.030 -11.686 1.00 0.00 O ATOM 307 CB ARG A 22 -14.072 15.717 -10.771 1.00 0.00 C ATOM 308 CG ARG A 22 -13.843 16.883 -9.821 1.00 0.00 C ATOM 309 CD ARG A 22 -15.105 17.714 -9.640 1.00 0.00 C ATOM 310 NE ARG A 22 -14.983 18.663 -8.537 1.00 0.00 N ATOM 311 CZ ARG A 22 -16.019 19.281 -7.976 1.00 0.00 C ATOM 312 NH1 ARG A 22 -17.249 19.056 -8.418 1.00 0.00 N ATOM 313 NH2 ARG A 22 -15.825 20.129 -6.975 1.00 0.00 N ATOM 0 H ARG A 22 -13.956 12.615 -10.485 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.149 14.819 -9.145 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.113 15.399 -11.180 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.680 16.057 -11.610 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.513 16.505 -8.853 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -13.043 17.515 -10.206 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.318 18.255 -10.562 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.951 17.052 -9.457 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.050 18.864 -8.176 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.403 18.408 -9.190 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.041 19.531 -7.986 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -14.880 20.308 -6.634 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.620 20.602 -6.546 1.00 0.00 H new ATOM 327 N ASP A 23 -17.027 14.759 -10.935 1.00 0.00 N ATOM 328 CA ASP A 23 -18.203 14.400 -11.718 1.00 0.00 C ATOM 329 C ASP A 23 -18.172 15.074 -13.090 1.00 0.00 C ATOM 330 O ASP A 23 -18.296 16.295 -13.189 1.00 0.00 O ATOM 331 CB ASP A 23 -19.477 14.803 -10.972 1.00 0.00 C ATOM 332 CG ASP A 23 -20.356 13.611 -10.649 1.00 0.00 C ATOM 333 OD1 ASP A 23 -19.842 12.637 -10.060 1.00 0.00 O ATOM 334 OD2 ASP A 23 -21.557 13.650 -10.986 1.00 0.00 O ATOM 0 H ASP A 23 -17.140 15.595 -10.362 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.197 13.320 -11.863 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.208 15.314 -10.048 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -20.040 15.514 -11.577 1.00 0.00 H new ATOM 339 N PRO A 24 -18.006 14.289 -14.170 1.00 0.00 N ATOM 340 CA PRO A 24 -17.961 14.826 -15.536 1.00 0.00 C ATOM 341 C PRO A 24 -19.284 15.462 -15.951 1.00 0.00 C ATOM 342 O PRO A 24 -20.322 14.771 -15.874 1.00 0.00 O ATOM 343 CB PRO A 24 -17.665 13.596 -16.400 1.00 0.00 C ATOM 344 CG PRO A 24 -18.108 12.436 -15.579 1.00 0.00 C ATOM 345 CD PRO A 24 -17.850 12.824 -14.152 1.00 0.00 C ATOM 346 OXT PRO A 24 -19.270 16.644 -16.354 1.00 0.00 O ATOM 0 HA PRO A 24 -17.219 15.618 -15.635 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.204 13.639 -17.346 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.604 13.528 -16.640 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.164 12.222 -15.741 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.556 11.535 -15.845 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.558 12.352 -13.472 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.852 12.529 -13.828 1.00 0.00 H new