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 Set 1.1: A 13 ASN : amide:sc= 0 X(o=-3.2,f=-3.5) USER MOD Set 1.2: A 14 GLN : amide:sc= -3.21! C(o=-3.2!,f=-3.5!) USER MOD Single : A 1 ARG N :NH3+ 150:sc= 0.0216 (180deg=-0.26) USER MOD Single : A 7 ASN : amide:sc= -2.49 K(o=-2.5,f=-17!) 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 18 ASN : amide:sc= -0.0213 X(o=-0.021,f=-0.16) USER MOD Single : A 19 GLN : amide:sc= -0.412 X(o=-0.41,f=-0.019) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.801 14.282 -3.000 1.00 0.00 N ATOM 2 CA ARG A 1 0.670 13.136 -3.937 1.00 0.00 C ATOM 3 C ARG A 1 -0.727 13.079 -4.548 1.00 0.00 C ATOM 4 O ARG A 1 -1.676 13.640 -3.999 1.00 0.00 O ATOM 5 CB ARG A 1 0.965 11.844 -3.170 1.00 0.00 C ATOM 6 CG ARG A 1 0.167 11.707 -1.883 1.00 0.00 C ATOM 7 CD ARG A 1 0.321 10.322 -1.274 1.00 0.00 C ATOM 8 NE ARG A 1 1.325 10.299 -0.212 1.00 0.00 N ATOM 9 CZ ARG A 1 2.628 10.136 -0.427 1.00 0.00 C ATOM 10 NH1 ARG A 1 3.090 9.983 -1.661 1.00 0.00 N ATOM 11 NH2 ARG A 1 3.472 10.123 0.597 1.00 0.00 N ATOM 0 H1 ARG A 1 1.486 14.044 -2.255 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.132 15.120 -3.520 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.123 14.485 -2.568 1.00 0.00 H new ATOM 0 HA ARG A 1 1.380 13.259 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.750 10.991 -3.814 1.00 0.00 H new ATOM 0 HB3 ARG A 1 2.029 11.805 -2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.498 12.459 -1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -0.886 11.901 -2.085 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.638 9.994 -0.873 1.00 0.00 H new ATOM 0 HD3 ARG A 1 0.601 9.613 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 1 1.008 10.415 0.751 1.00 0.00 H new ATOM 0 HH11 ARG A 1 2.445 9.990 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 1 4.090 9.858 -1.819 1.00 0.00 H new ATOM 0 HH21 ARG A 1 3.122 10.238 1.548 1.00 0.00 H new ATOM 0 HH22 ARG A 1 4.471 9.998 0.433 1.00 0.00 H new ATOM 27 N PRO A 2 -0.873 12.399 -5.696 1.00 0.00 N ATOM 28 CA PRO A 2 -2.163 12.271 -6.380 1.00 0.00 C ATOM 29 C PRO A 2 -3.107 11.310 -5.666 1.00 0.00 C ATOM 30 O PRO A 2 -2.670 10.342 -5.041 1.00 0.00 O ATOM 31 CB PRO A 2 -1.778 11.721 -7.752 1.00 0.00 C ATOM 32 CG PRO A 2 -0.522 10.960 -7.509 1.00 0.00 C ATOM 33 CD PRO A 2 0.207 11.700 -6.420 1.00 0.00 C ATOM 0 HA PRO A 2 -2.701 13.218 -6.419 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.560 11.078 -8.156 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.623 12.524 -8.472 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.739 9.935 -7.207 1.00 0.00 H new ATOM 0 HG3 PRO A 2 0.082 10.904 -8.415 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.752 11.018 -5.767 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.935 12.401 -6.829 1.00 0.00 H new ATOM 41 N GLU A 3 -4.404 11.582 -5.765 1.00 0.00 N ATOM 42 CA GLU A 3 -5.413 10.741 -5.131 1.00 0.00 C ATOM 43 C GLU A 3 -6.086 9.822 -6.151 1.00 0.00 C ATOM 44 O GLU A 3 -6.773 8.870 -5.779 1.00 0.00 O ATOM 45 CB GLU A 3 -6.468 11.608 -4.441 1.00 0.00 C ATOM 46 CG GLU A 3 -6.203 11.826 -2.960 1.00 0.00 C ATOM 47 CD GLU A 3 -6.709 10.684 -2.103 1.00 0.00 C ATOM 48 OE1 GLU A 3 -7.729 10.066 -2.477 1.00 0.00 O ATOM 49 OE2 GLU A 3 -6.086 10.405 -1.056 1.00 0.00 O ATOM 0 H GLU A 3 -4.781 12.379 -6.278 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.912 10.121 -4.387 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.513 12.576 -4.940 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.446 11.141 -4.562 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -5.132 11.948 -2.801 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -6.680 12.753 -2.642 1.00 0.00 H new ATOM 56 N CYS A 4 -5.888 10.110 -7.437 1.00 0.00 N ATOM 57 CA CYS A 4 -6.480 9.306 -8.499 1.00 0.00 C ATOM 58 C CYS A 4 -5.677 9.438 -9.790 1.00 0.00 C ATOM 59 O CYS A 4 -4.979 10.431 -10.000 1.00 0.00 O ATOM 60 CB CYS A 4 -7.933 9.734 -8.734 1.00 0.00 C ATOM 61 SG CYS A 4 -8.700 9.008 -10.219 1.00 0.00 S ATOM 0 H CYS A 4 -5.323 10.893 -7.765 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.462 8.261 -8.191 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.526 9.458 -7.862 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.971 10.820 -8.815 1.00 0.00 H new ATOM 66 N VAL A 5 -5.781 8.431 -10.651 1.00 0.00 N ATOM 67 CA VAL A 5 -5.066 8.433 -11.920 1.00 0.00 C ATOM 68 C VAL A 5 -6.032 8.319 -13.096 1.00 0.00 C ATOM 69 O VAL A 5 -6.246 9.284 -13.830 1.00 0.00 O ATOM 70 CB VAL A 5 -4.041 7.282 -11.989 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.195 7.391 -13.247 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.164 7.277 -10.746 1.00 0.00 C ATOM 0 H VAL A 5 -6.354 7.603 -10.492 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.535 9.383 -11.985 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.584 6.338 -12.029 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.479 6.570 -13.276 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.840 7.341 -14.124 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.659 8.340 -13.244 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.446 6.459 -10.810 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.629 8.224 -10.674 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.787 7.144 -9.862 1.00 0.00 H new ATOM 82 N LEU A 6 -6.613 7.136 -13.272 1.00 0.00 N ATOM 83 CA LEU A 6 -7.553 6.896 -14.356 1.00 0.00 C ATOM 84 C LEU A 6 -8.992 7.086 -13.886 1.00 0.00 C ATOM 85 O LEU A 6 -9.295 6.922 -12.704 1.00 0.00 O ATOM 86 CB LEU A 6 -7.362 5.478 -14.879 1.00 0.00 C ATOM 87 CG LEU A 6 -7.760 5.247 -16.311 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.993 6.195 -17.193 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.464 3.810 -16.678 1.00 0.00 C ATOM 0 H LEU A 6 -6.447 6.327 -12.674 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.361 7.615 -15.152 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.312 5.208 -14.766 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.936 4.799 -14.249 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.826 5.430 -16.447 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.276 6.034 -18.233 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.223 7.222 -16.909 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.924 6.017 -17.076 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.749 3.633 -17.715 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.398 3.616 -16.557 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.031 3.144 -16.027 1.00 0.00 H new ATOM 101 N ASN A 7 -9.877 7.418 -14.819 1.00 0.00 N ATOM 102 CA ASN A 7 -11.283 7.613 -14.500 1.00 0.00 C ATOM 103 C ASN A 7 -11.853 6.363 -13.840 1.00 0.00 C ATOM 104 O ASN A 7 -12.412 6.421 -12.741 1.00 0.00 O ATOM 105 CB ASN A 7 -12.068 7.939 -15.771 1.00 0.00 C ATOM 106 CG ASN A 7 -11.773 9.332 -16.294 1.00 0.00 C ATOM 107 OD1 ASN A 7 -12.352 10.315 -15.831 1.00 0.00 O ATOM 108 ND2 ASN A 7 -10.870 9.422 -17.262 1.00 0.00 N ATOM 0 H ASN A 7 -9.644 7.557 -15.802 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.372 8.448 -13.805 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.827 7.206 -16.541 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -13.135 7.849 -15.568 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -10.631 10.333 -17.653 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -10.415 8.580 -17.615 1.00 0.00 H new ATOM 115 N SER A 8 -11.692 5.227 -14.517 1.00 0.00 N ATOM 116 CA SER A 8 -12.177 3.947 -14.009 1.00 0.00 C ATOM 117 C SER A 8 -11.826 3.771 -12.534 1.00 0.00 C ATOM 118 O SER A 8 -12.524 3.071 -11.800 1.00 0.00 O ATOM 119 CB SER A 8 -11.588 2.795 -14.826 1.00 0.00 C ATOM 120 OG SER A 8 -11.934 2.911 -16.196 1.00 0.00 O ATOM 0 H SER A 8 -11.227 5.168 -15.423 1.00 0.00 H new ATOM 0 HA SER A 8 -13.263 3.937 -14.106 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.503 2.788 -14.721 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.952 1.845 -14.435 1.00 0.00 H new ATOM 0 HG SER A 8 -11.544 2.164 -16.696 1.00 0.00 H new ATOM 126 N ASP A 9 -10.740 4.414 -12.107 1.00 0.00 N ATOM 127 CA ASP A 9 -10.293 4.334 -10.717 1.00 0.00 C ATOM 128 C ASP A 9 -11.474 4.435 -9.754 1.00 0.00 C ATOM 129 O ASP A 9 -11.744 3.507 -8.992 1.00 0.00 O ATOM 130 CB ASP A 9 -9.283 5.445 -10.422 1.00 0.00 C ATOM 131 CG ASP A 9 -8.669 5.318 -9.041 1.00 0.00 C ATOM 132 OD1 ASP A 9 -9.377 4.871 -8.115 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.479 5.666 -8.886 1.00 0.00 O ATOM 0 H ASP A 9 -10.153 4.997 -12.704 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.814 3.366 -10.572 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.492 5.421 -11.172 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.776 6.413 -10.509 1.00 0.00 H new ATOM 138 N CYS A 10 -12.173 5.564 -9.792 1.00 0.00 N ATOM 139 CA CYS A 10 -13.318 5.774 -8.923 1.00 0.00 C ATOM 140 C CYS A 10 -14.598 5.204 -9.522 1.00 0.00 C ATOM 141 O CYS A 10 -14.676 4.936 -10.722 1.00 0.00 O ATOM 142 CB CYS A 10 -13.505 7.261 -8.623 1.00 0.00 C ATOM 143 SG CYS A 10 -13.317 8.380 -10.049 1.00 0.00 S ATOM 0 H CYS A 10 -11.965 6.345 -10.415 1.00 0.00 H new ATOM 0 HA CYS A 10 -13.114 5.243 -7.993 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -14.498 7.406 -8.199 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -12.786 7.552 -7.858 1.00 0.00 H new ATOM 148 N PRO A 11 -15.626 5.028 -8.678 1.00 0.00 N ATOM 149 CA PRO A 11 -16.934 4.509 -9.073 1.00 0.00 C ATOM 150 C PRO A 11 -17.356 4.957 -10.469 1.00 0.00 C ATOM 151 O PRO A 11 -17.142 6.108 -10.861 1.00 0.00 O ATOM 152 CB PRO A 11 -17.875 5.099 -8.001 1.00 0.00 C ATOM 153 CG PRO A 11 -16.993 5.910 -7.094 1.00 0.00 C ATOM 154 CD PRO A 11 -15.624 5.338 -7.252 1.00 0.00 C ATOM 0 HA PRO A 11 -16.943 3.420 -9.125 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -18.647 5.720 -8.455 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -18.385 4.309 -7.449 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -17.012 6.965 -7.369 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -17.329 5.844 -6.059 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -14.844 6.051 -6.984 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -15.472 4.452 -6.636 1.00 0.00 H new ATOM 162 N SER A 12 -17.962 4.036 -11.214 1.00 0.00 N ATOM 163 CA SER A 12 -18.423 4.316 -12.570 1.00 0.00 C ATOM 164 C SER A 12 -19.123 5.668 -12.645 1.00 0.00 C ATOM 165 O SER A 12 -19.625 6.174 -11.642 1.00 0.00 O ATOM 166 CB SER A 12 -19.374 3.215 -13.043 1.00 0.00 C ATOM 167 OG SER A 12 -20.356 2.932 -12.061 1.00 0.00 O ATOM 0 H SER A 12 -18.146 3.084 -10.898 1.00 0.00 H new ATOM 0 HA SER A 12 -17.550 4.344 -13.222 1.00 0.00 H new ATOM 0 HB2 SER A 12 -19.860 3.523 -13.969 1.00 0.00 H new ATOM 0 HB3 SER A 12 -18.807 2.311 -13.266 1.00 0.00 H new ATOM 0 HG SER A 12 -20.952 2.226 -12.388 1.00 0.00 H new ATOM 173 N ASN A 13 -19.145 6.251 -13.844 1.00 0.00 N ATOM 174 CA ASN A 13 -19.776 7.553 -14.071 1.00 0.00 C ATOM 175 C ASN A 13 -18.827 8.696 -13.720 1.00 0.00 C ATOM 176 O ASN A 13 -18.680 9.647 -14.486 1.00 0.00 O ATOM 177 CB ASN A 13 -21.078 7.689 -13.273 1.00 0.00 C ATOM 178 CG ASN A 13 -21.989 8.764 -13.834 1.00 0.00 C ATOM 179 OD1 ASN A 13 -21.948 9.916 -13.402 1.00 0.00 O ATOM 180 ND2 ASN A 13 -22.820 8.389 -14.800 1.00 0.00 N ATOM 0 H ASN A 13 -18.730 5.839 -14.679 1.00 0.00 H new ATOM 0 HA ASN A 13 -20.014 7.613 -15.133 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -21.603 6.734 -13.274 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -20.842 7.922 -12.235 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -23.459 9.067 -15.215 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -22.819 7.423 -15.127 1.00 0.00 H new ATOM 187 N GLN A 14 -18.182 8.600 -12.562 1.00 0.00 N ATOM 188 CA GLN A 14 -17.249 9.630 -12.123 1.00 0.00 C ATOM 189 C GLN A 14 -16.076 9.748 -13.093 1.00 0.00 C ATOM 190 O GLN A 14 -15.980 8.991 -14.059 1.00 0.00 O ATOM 191 CB GLN A 14 -16.735 9.309 -10.718 1.00 0.00 C ATOM 192 CG GLN A 14 -17.768 9.511 -9.617 1.00 0.00 C ATOM 193 CD GLN A 14 -19.163 9.069 -10.016 1.00 0.00 C ATOM 194 OE1 GLN A 14 -19.617 7.990 -9.640 1.00 0.00 O ATOM 195 NE2 GLN A 14 -19.851 9.907 -10.784 1.00 0.00 N ATOM 0 H GLN A 14 -18.288 7.821 -11.912 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.776 10.584 -12.102 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -16.393 8.274 -10.695 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.868 9.936 -10.508 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -17.458 8.957 -8.731 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -17.793 10.565 -9.341 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.435 10.792 -11.073 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -20.795 9.665 -11.085 1.00 0.00 H new ATOM 204 N ALA A 15 -15.188 10.702 -12.832 1.00 0.00 N ATOM 205 CA ALA A 15 -14.024 10.916 -13.687 1.00 0.00 C ATOM 206 C ALA A 15 -12.778 11.212 -12.861 1.00 0.00 C ATOM 207 O ALA A 15 -12.863 11.496 -11.668 1.00 0.00 O ATOM 208 CB ALA A 15 -14.286 12.055 -14.661 1.00 0.00 C ATOM 0 H ALA A 15 -15.251 11.338 -12.037 1.00 0.00 H new ATOM 0 HA ALA A 15 -13.849 9.998 -14.249 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -13.410 12.203 -15.292 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -15.145 11.810 -15.285 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -14.491 12.970 -14.105 1.00 0.00 H new ATOM 214 N CYS A 16 -11.619 11.149 -13.509 1.00 0.00 N ATOM 215 CA CYS A 16 -10.352 11.416 -12.839 1.00 0.00 C ATOM 216 C CYS A 16 -9.659 12.621 -13.463 1.00 0.00 C ATOM 217 O CYS A 16 -9.124 12.542 -14.568 1.00 0.00 O ATOM 218 CB CYS A 16 -9.441 10.190 -12.914 1.00 0.00 C ATOM 219 SG CYS A 16 -8.062 10.214 -11.723 1.00 0.00 S ATOM 0 H CYS A 16 -11.532 10.915 -14.498 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.559 11.637 -11.792 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.039 9.295 -12.743 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.035 10.114 -13.923 1.00 0.00 H new ATOM 224 N VAL A 17 -9.676 13.739 -12.746 1.00 0.00 N ATOM 225 CA VAL A 17 -9.053 14.965 -13.224 1.00 0.00 C ATOM 226 C VAL A 17 -8.361 15.701 -12.079 1.00 0.00 C ATOM 227 O VAL A 17 -8.797 15.631 -10.930 1.00 0.00 O ATOM 228 CB VAL A 17 -10.090 15.887 -13.895 1.00 0.00 C ATOM 229 CG1 VAL A 17 -11.323 15.983 -13.027 1.00 0.00 C ATOM 230 CG2 VAL A 17 -9.513 17.267 -14.185 1.00 0.00 C ATOM 0 H VAL A 17 -10.116 13.820 -11.829 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.305 14.690 -13.967 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.366 15.452 -14.856 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -12.054 16.636 -13.504 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -11.754 14.990 -12.896 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -11.052 16.392 -12.054 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -10.274 17.888 -14.658 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -9.194 17.732 -13.252 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -8.657 17.170 -14.853 1.00 0.00 H new ATOM 240 N ASN A 18 -7.279 16.401 -12.401 1.00 0.00 N ATOM 241 CA ASN A 18 -6.527 17.143 -11.398 1.00 0.00 C ATOM 242 C ASN A 18 -5.941 16.194 -10.356 1.00 0.00 C ATOM 243 O ASN A 18 -6.050 16.428 -9.152 1.00 0.00 O ATOM 244 CB ASN A 18 -7.425 18.184 -10.725 1.00 0.00 C ATOM 245 CG ASN A 18 -7.140 19.592 -11.209 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.992 20.037 -11.219 1.00 0.00 O ATOM 247 ND2 ASN A 18 -8.187 20.303 -11.614 1.00 0.00 N ATOM 0 H ASN A 18 -6.904 16.470 -13.347 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.705 17.659 -11.894 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.469 17.940 -10.920 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.284 18.138 -9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.056 21.257 -11.950 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.121 19.895 -11.589 1.00 0.00 H new ATOM 254 N GLN A 19 -5.319 15.120 -10.832 1.00 0.00 N ATOM 255 CA GLN A 19 -4.714 14.133 -9.949 1.00 0.00 C ATOM 256 C GLN A 19 -5.718 13.638 -8.911 1.00 0.00 C ATOM 257 O GLN A 19 -5.335 13.154 -7.846 1.00 0.00 O ATOM 258 CB GLN A 19 -3.494 14.734 -9.259 1.00 0.00 C ATOM 259 CG GLN A 19 -2.242 14.723 -10.121 1.00 0.00 C ATOM 260 CD GLN A 19 -1.003 15.135 -9.353 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.065 14.544 -9.513 1.00 0.00 O ATOM 262 NE2 GLN A 19 -1.139 16.155 -8.514 1.00 0.00 N ATOM 0 H GLN A 19 -5.221 14.912 -11.826 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.402 13.279 -10.550 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.718 15.761 -8.972 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.298 14.182 -8.340 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.096 13.723 -10.530 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.382 15.396 -10.967 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.044 16.615 -8.413 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.339 16.478 -7.970 1.00 0.00 H new ATOM 271 N LYS A 20 -7.002 13.763 -9.233 1.00 0.00 N ATOM 272 CA LYS A 20 -8.067 13.331 -8.336 1.00 0.00 C ATOM 273 C LYS A 20 -9.304 12.925 -9.132 1.00 0.00 C ATOM 274 O LYS A 20 -9.295 12.947 -10.362 1.00 0.00 O ATOM 275 CB LYS A 20 -8.425 14.454 -7.358 1.00 0.00 C ATOM 276 CG LYS A 20 -7.566 14.474 -6.104 1.00 0.00 C ATOM 277 CD LYS A 20 -7.526 15.861 -5.481 1.00 0.00 C ATOM 278 CE LYS A 20 -8.325 15.914 -4.188 1.00 0.00 C ATOM 279 NZ LYS A 20 -8.382 17.292 -3.627 1.00 0.00 N ATOM 0 H LYS A 20 -7.330 14.162 -10.113 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.712 12.468 -7.773 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.328 15.412 -7.869 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.471 14.351 -7.069 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.959 13.760 -5.381 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.553 14.154 -6.350 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.492 16.142 -5.283 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.925 16.590 -6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.338 15.555 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.876 15.242 -3.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.935 17.286 -2.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.417 17.626 -3.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.833 17.928 -4.315 1.00 0.00 H new ATOM 293 N CYS A 21 -10.368 12.561 -8.426 1.00 0.00 N ATOM 294 CA CYS A 21 -11.612 12.160 -9.074 1.00 0.00 C ATOM 295 C CYS A 21 -12.736 13.135 -8.739 1.00 0.00 C ATOM 296 O CYS A 21 -12.732 13.760 -7.679 1.00 0.00 O ATOM 297 CB CYS A 21 -12.003 10.741 -8.653 1.00 0.00 C ATOM 298 SG CYS A 21 -13.644 10.218 -9.247 1.00 0.00 S ATOM 0 H CYS A 21 -10.395 12.535 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.452 12.175 -10.152 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.253 10.043 -9.026 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.985 10.678 -7.565 1.00 0.00 H new ATOM 303 N ARG A 22 -13.697 13.262 -9.649 1.00 0.00 N ATOM 304 CA ARG A 22 -14.825 14.164 -9.447 1.00 0.00 C ATOM 305 C ARG A 22 -16.091 13.616 -10.098 1.00 0.00 C ATOM 306 O ARG A 22 -16.097 12.508 -10.634 1.00 0.00 O ATOM 307 CB ARG A 22 -14.505 15.547 -10.018 1.00 0.00 C ATOM 308 CG ARG A 22 -13.785 16.456 -9.036 1.00 0.00 C ATOM 309 CD ARG A 22 -14.337 17.871 -9.080 1.00 0.00 C ATOM 310 NE ARG A 22 -13.372 18.849 -8.583 1.00 0.00 N ATOM 311 CZ ARG A 22 -13.474 20.156 -8.794 1.00 0.00 C ATOM 312 NH1 ARG A 22 -14.494 20.639 -9.489 1.00 0.00 N ATOM 313 NH2 ARG A 22 -12.556 20.981 -8.311 1.00 0.00 N ATOM 0 H ARG A 22 -13.717 12.752 -10.532 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.999 14.248 -8.374 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -13.890 15.430 -10.910 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -15.433 16.026 -10.331 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.886 16.056 -8.027 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.720 16.472 -9.267 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.612 18.121 -10.104 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.248 17.924 -8.483 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.576 18.509 -8.044 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.202 20.007 -9.862 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.571 21.643 -9.650 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.770 20.612 -7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.636 21.985 -8.474 1.00 0.00 H new ATOM 327 N ASP A 23 -17.161 14.403 -10.047 1.00 0.00 N ATOM 328 CA ASP A 23 -18.436 14.002 -10.632 1.00 0.00 C ATOM 329 C ASP A 23 -18.804 14.908 -11.804 1.00 0.00 C ATOM 330 O ASP A 23 -19.585 15.847 -11.652 1.00 0.00 O ATOM 331 CB ASP A 23 -19.544 14.042 -9.576 1.00 0.00 C ATOM 332 CG ASP A 23 -19.066 13.577 -8.213 1.00 0.00 C ATOM 333 OD1 ASP A 23 -18.524 12.455 -8.125 1.00 0.00 O ATOM 334 OD2 ASP A 23 -19.236 14.334 -7.234 1.00 0.00 O ATOM 0 H ASP A 23 -17.171 15.323 -9.606 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.332 12.981 -11.000 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.928 15.059 -9.495 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -20.373 13.413 -9.900 1.00 0.00 H new ATOM 339 N PRO A 24 -18.243 14.636 -12.994 1.00 0.00 N ATOM 340 CA PRO A 24 -18.515 15.429 -14.194 1.00 0.00 C ATOM 341 C PRO A 24 -19.996 15.763 -14.344 1.00 0.00 C ATOM 342 O PRO A 24 -20.734 14.932 -14.913 1.00 0.00 O ATOM 343 CB PRO A 24 -18.054 14.510 -15.323 1.00 0.00 C ATOM 344 CG PRO A 24 -16.953 13.705 -14.721 1.00 0.00 C ATOM 345 CD PRO A 24 -17.300 13.533 -13.264 1.00 0.00 C ATOM 346 OXT PRO A 24 -20.405 16.853 -13.891 1.00 0.00 O ATOM 0 HA PRO A 24 -18.010 16.395 -14.175 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.866 13.873 -15.673 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.704 15.082 -16.183 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -16.864 12.738 -15.216 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -15.994 14.211 -14.835 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.756 12.561 -13.073 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -16.415 13.600 -12.631 1.00 0.00 H new