USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=2 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 18 ASN : amide:sc= 0 X(o=-0.38,f=-0.16) USER MOD Set 1.2: A 19 GLN : amide:sc= -0.376 K(o=-0.38,f=1) USER MOD Set 2.1: A 12 SER OG : rot -160:sc= -0.944 USER MOD Set 2.2: A 14 GLN : amide:sc= -0.0666 K(o=-1,f=-2.3) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.697 K(o=-0.7,f=-3.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0255 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.088) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.646 12.724 -6.152 1.00 0.00 N ATOM 2 CA ARG A 1 0.783 11.532 -5.945 1.00 0.00 C ATOM 3 C ARG A 1 -0.695 11.906 -5.994 1.00 0.00 C ATOM 4 O ARG A 1 -1.288 12.258 -4.974 1.00 0.00 O ATOM 5 CB ARG A 1 1.126 10.912 -4.590 1.00 0.00 C ATOM 6 CG ARG A 1 0.952 9.402 -4.552 1.00 0.00 C ATOM 7 CD ARG A 1 -0.152 8.988 -3.591 1.00 0.00 C ATOM 8 NE ARG A 1 0.310 8.000 -2.622 1.00 0.00 N ATOM 9 CZ ARG A 1 -0.394 7.627 -1.558 1.00 0.00 C ATOM 10 NH1 ARG A 1 -1.586 8.160 -1.330 1.00 0.00 N ATOM 11 NH2 ARG A 1 0.094 6.721 -0.722 1.00 0.00 N ATOM 0 H1 ARG A 1 2.646 12.440 -6.114 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.441 13.144 -7.081 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.456 13.424 -5.406 1.00 0.00 H new ATOM 0 HA ARG A 1 0.966 10.814 -6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 1 2.158 11.157 -4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 1 0.495 11.362 -3.823 1.00 0.00 H new ATOM 0 HG2 ARG A 1 0.720 9.037 -5.552 1.00 0.00 H new ATOM 0 HG3 ARG A 1 1.890 8.935 -4.252 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -0.523 9.867 -3.064 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.990 8.578 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 1 1.224 7.572 -2.769 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.964 8.857 -1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.125 7.873 -0.513 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.011 6.309 -0.895 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -0.448 6.436 0.094 1.00 0.00 H new ATOM 27 N PRO A 2 -1.312 11.834 -7.184 1.00 0.00 N ATOM 28 CA PRO A 2 -2.727 12.168 -7.361 1.00 0.00 C ATOM 29 C PRO A 2 -3.651 11.128 -6.735 1.00 0.00 C ATOM 30 O PRO A 2 -3.223 10.020 -6.413 1.00 0.00 O ATOM 31 CB PRO A 2 -2.899 12.194 -8.880 1.00 0.00 C ATOM 32 CG PRO A 2 -1.841 11.279 -9.392 1.00 0.00 C ATOM 33 CD PRO A 2 -0.677 11.424 -8.451 1.00 0.00 C ATOM 0 HA PRO A 2 -2.988 13.108 -6.874 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.893 11.855 -9.173 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.777 13.202 -9.276 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.195 10.249 -9.418 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.555 11.544 -10.410 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.129 10.488 -8.342 1.00 0.00 H new ATOM 0 HD3 PRO A 2 0.035 12.170 -8.804 1.00 0.00 H new ATOM 41 N GLU A 3 -4.919 11.493 -6.562 1.00 0.00 N ATOM 42 CA GLU A 3 -5.898 10.589 -5.970 1.00 0.00 C ATOM 43 C GLU A 3 -6.136 9.374 -6.862 1.00 0.00 C ATOM 44 O GLU A 3 -6.112 8.236 -6.392 1.00 0.00 O ATOM 45 CB GLU A 3 -7.218 11.324 -5.726 1.00 0.00 C ATOM 46 CG GLU A 3 -7.763 11.144 -4.317 1.00 0.00 C ATOM 47 CD GLU A 3 -8.610 9.896 -4.173 1.00 0.00 C ATOM 48 OE1 GLU A 3 -8.773 9.170 -5.177 1.00 0.00 O ATOM 49 OE2 GLU A 3 -9.113 9.644 -3.057 1.00 0.00 O ATOM 0 H GLU A 3 -5.291 12.406 -6.823 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.500 10.240 -5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -7.073 12.387 -5.918 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.960 10.969 -6.442 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.932 11.097 -3.613 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.359 12.016 -4.048 1.00 0.00 H new ATOM 56 N CYS A 4 -6.367 9.618 -8.150 1.00 0.00 N ATOM 57 CA CYS A 4 -6.612 8.534 -9.095 1.00 0.00 C ATOM 58 C CYS A 4 -5.758 8.686 -10.350 1.00 0.00 C ATOM 59 O CYS A 4 -5.097 9.705 -10.548 1.00 0.00 O ATOM 60 CB CYS A 4 -8.093 8.493 -9.482 1.00 0.00 C ATOM 61 SG CYS A 4 -8.833 10.128 -9.809 1.00 0.00 S ATOM 0 H CYS A 4 -6.389 10.552 -8.560 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.338 7.600 -8.605 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.207 7.872 -10.371 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.652 8.009 -8.681 1.00 0.00 H new ATOM 66 N VAL A 5 -5.797 7.666 -11.201 1.00 0.00 N ATOM 67 CA VAL A 5 -5.048 7.676 -12.452 1.00 0.00 C ATOM 68 C VAL A 5 -6.000 7.522 -13.631 1.00 0.00 C ATOM 69 O VAL A 5 -6.218 8.462 -14.395 1.00 0.00 O ATOM 70 CB VAL A 5 -4.000 6.548 -12.494 1.00 0.00 C ATOM 71 CG1 VAL A 5 -3.243 6.572 -13.815 1.00 0.00 C ATOM 72 CG2 VAL A 5 -3.041 6.664 -11.320 1.00 0.00 C ATOM 0 H VAL A 5 -6.342 6.818 -11.046 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.527 8.631 -12.516 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.519 5.593 -12.415 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.507 5.768 -13.827 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.944 6.435 -14.638 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.736 7.530 -13.926 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.308 5.858 -11.368 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.527 7.624 -11.363 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -3.599 6.593 -10.386 1.00 0.00 H new ATOM 82 N LEU A 6 -6.579 6.333 -13.763 1.00 0.00 N ATOM 83 CA LEU A 6 -7.522 6.054 -14.832 1.00 0.00 C ATOM 84 C LEU A 6 -8.935 6.413 -14.395 1.00 0.00 C ATOM 85 O LEU A 6 -9.272 6.310 -13.215 1.00 0.00 O ATOM 86 CB LEU A 6 -7.456 4.577 -15.204 1.00 0.00 C ATOM 87 CG LEU A 6 -7.817 4.245 -16.626 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.965 5.070 -17.551 1.00 0.00 C ATOM 89 CD2 LEU A 6 -7.597 2.768 -16.865 1.00 0.00 C ATOM 0 H LEU A 6 -6.408 5.546 -13.138 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.259 6.657 -15.701 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.445 4.218 -15.012 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.122 4.024 -14.541 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.866 4.474 -16.816 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.219 4.837 -18.585 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.144 6.129 -17.363 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.913 4.843 -17.376 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.858 2.523 -17.895 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.550 2.523 -16.688 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.225 2.192 -16.185 1.00 0.00 H new ATOM 101 N ASN A 7 -9.763 6.827 -15.343 1.00 0.00 N ATOM 102 CA ASN A 7 -11.137 7.187 -15.033 1.00 0.00 C ATOM 103 C ASN A 7 -11.830 6.046 -14.297 1.00 0.00 C ATOM 104 O ASN A 7 -12.365 6.229 -13.199 1.00 0.00 O ATOM 105 CB ASN A 7 -11.898 7.522 -16.316 1.00 0.00 C ATOM 106 CG ASN A 7 -11.720 8.967 -16.735 1.00 0.00 C ATOM 107 OD1 ASN A 7 -10.849 9.670 -16.224 1.00 0.00 O ATOM 108 ND2 ASN A 7 -12.548 9.417 -17.670 1.00 0.00 N ATOM 0 H ASN A 7 -9.509 6.921 -16.326 1.00 0.00 H new ATOM 0 HA ASN A 7 -11.129 8.066 -14.389 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -11.555 6.869 -17.119 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -12.959 7.317 -16.170 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.477 10.382 -17.993 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -13.255 8.798 -18.066 1.00 0.00 H new ATOM 115 N SER A 8 -11.801 4.863 -14.905 1.00 0.00 N ATOM 116 CA SER A 8 -12.418 3.680 -14.316 1.00 0.00 C ATOM 117 C SER A 8 -12.005 3.516 -12.859 1.00 0.00 C ATOM 118 O SER A 8 -12.731 2.923 -12.060 1.00 0.00 O ATOM 119 CB SER A 8 -12.034 2.429 -15.108 1.00 0.00 C ATOM 120 OG SER A 8 -12.043 2.684 -16.502 1.00 0.00 O ATOM 0 H SER A 8 -11.355 4.699 -15.808 1.00 0.00 H new ATOM 0 HA SER A 8 -13.499 3.811 -14.356 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.043 2.092 -14.803 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.730 1.622 -14.878 1.00 0.00 H new ATOM 0 HG SER A 8 -11.792 1.869 -16.985 1.00 0.00 H new ATOM 126 N ASP A 9 -10.835 4.047 -12.517 1.00 0.00 N ATOM 127 CA ASP A 9 -10.328 3.959 -11.153 1.00 0.00 C ATOM 128 C ASP A 9 -11.402 4.354 -10.145 1.00 0.00 C ATOM 129 O ASP A 9 -11.779 3.559 -9.284 1.00 0.00 O ATOM 130 CB ASP A 9 -9.102 4.855 -10.981 1.00 0.00 C ATOM 131 CG ASP A 9 -8.266 4.465 -9.777 1.00 0.00 C ATOM 132 OD1 ASP A 9 -8.603 4.900 -8.656 1.00 0.00 O ATOM 133 OD2 ASP A 9 -7.277 3.724 -9.957 1.00 0.00 O ATOM 0 H ASP A 9 -10.222 4.542 -13.165 1.00 0.00 H new ATOM 0 HA ASP A 9 -10.042 2.924 -10.968 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.487 4.802 -11.880 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.424 5.891 -10.876 1.00 0.00 H new ATOM 138 N CYS A 10 -11.884 5.589 -10.251 1.00 0.00 N ATOM 139 CA CYS A 10 -12.902 6.082 -9.339 1.00 0.00 C ATOM 140 C CYS A 10 -14.265 5.460 -9.607 1.00 0.00 C ATOM 141 O CYS A 10 -14.471 4.772 -10.608 1.00 0.00 O ATOM 142 CB CYS A 10 -13.006 7.607 -9.385 1.00 0.00 C ATOM 143 SG CYS A 10 -12.751 8.378 -11.018 1.00 0.00 S ATOM 0 H CYS A 10 -11.585 6.261 -10.957 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.587 5.783 -8.339 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -13.992 7.895 -9.019 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -12.275 8.022 -8.691 1.00 0.00 H new ATOM 148 N PRO A 11 -15.212 5.696 -8.686 1.00 0.00 N ATOM 149 CA PRO A 11 -16.571 5.176 -8.762 1.00 0.00 C ATOM 150 C PRO A 11 -17.485 6.058 -9.607 1.00 0.00 C ATOM 151 O PRO A 11 -17.040 7.035 -10.210 1.00 0.00 O ATOM 152 CB PRO A 11 -17.033 5.183 -7.291 1.00 0.00 C ATOM 153 CG PRO A 11 -15.902 5.781 -6.500 1.00 0.00 C ATOM 154 CD PRO A 11 -15.030 6.490 -7.473 1.00 0.00 C ATOM 0 HA PRO A 11 -16.606 4.194 -9.235 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -17.944 5.769 -7.172 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -17.257 4.173 -6.948 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -16.280 6.470 -5.745 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -15.345 5.006 -5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -15.337 7.526 -7.615 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -13.989 6.507 -7.150 1.00 0.00 H new ATOM 162 N SER A 12 -18.767 5.708 -9.638 1.00 0.00 N ATOM 163 CA SER A 12 -19.753 6.465 -10.401 1.00 0.00 C ATOM 164 C SER A 12 -19.268 6.731 -11.824 1.00 0.00 C ATOM 165 O SER A 12 -19.678 7.706 -12.454 1.00 0.00 O ATOM 166 CB SER A 12 -20.064 7.789 -9.699 1.00 0.00 C ATOM 167 OG SER A 12 -19.016 8.159 -8.819 1.00 0.00 O ATOM 0 H SER A 12 -19.148 4.902 -9.142 1.00 0.00 H new ATOM 0 HA SER A 12 -20.662 5.867 -10.458 1.00 0.00 H new ATOM 0 HB2 SER A 12 -20.212 8.572 -10.442 1.00 0.00 H new ATOM 0 HB3 SER A 12 -20.996 7.698 -9.141 1.00 0.00 H new ATOM 0 HG SER A 12 -19.352 8.806 -8.164 1.00 0.00 H new ATOM 173 N ASN A 13 -18.399 5.860 -12.325 1.00 0.00 N ATOM 174 CA ASN A 13 -17.866 6.004 -13.677 1.00 0.00 C ATOM 175 C ASN A 13 -17.380 7.429 -13.926 1.00 0.00 C ATOM 176 O ASN A 13 -17.370 7.903 -15.063 1.00 0.00 O ATOM 177 CB ASN A 13 -18.934 5.633 -14.708 1.00 0.00 C ATOM 178 CG ASN A 13 -18.647 4.310 -15.391 1.00 0.00 C ATOM 179 OD1 ASN A 13 -18.244 3.341 -14.748 1.00 0.00 O ATOM 180 ND2 ASN A 13 -18.856 4.263 -16.702 1.00 0.00 N ATOM 0 H ASN A 13 -18.048 5.048 -11.817 1.00 0.00 H new ATOM 0 HA ASN A 13 -17.017 5.328 -13.778 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -19.906 5.581 -14.217 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -18.998 6.420 -15.460 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -18.682 3.399 -17.216 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -19.191 5.091 -17.195 1.00 0.00 H new ATOM 187 N GLN A 14 -16.981 8.106 -12.856 1.00 0.00 N ATOM 188 CA GLN A 14 -16.496 9.478 -12.955 1.00 0.00 C ATOM 189 C GLN A 14 -15.130 9.528 -13.633 1.00 0.00 C ATOM 190 O GLN A 14 -14.590 8.497 -14.037 1.00 0.00 O ATOM 191 CB GLN A 14 -16.417 10.111 -11.565 1.00 0.00 C ATOM 192 CG GLN A 14 -17.776 10.432 -10.965 1.00 0.00 C ATOM 193 CD GLN A 14 -17.695 10.794 -9.495 1.00 0.00 C ATOM 194 OE1 GLN A 14 -16.637 10.691 -8.876 1.00 0.00 O ATOM 195 NE2 GLN A 14 -18.819 11.222 -8.930 1.00 0.00 N ATOM 0 H GLN A 14 -16.984 7.727 -11.909 1.00 0.00 H new ATOM 0 HA GLN A 14 -17.200 10.044 -13.565 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -15.885 9.434 -10.896 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -15.830 11.027 -11.625 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -18.225 11.259 -11.515 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -18.435 9.573 -11.088 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -19.673 11.291 -9.483 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -18.827 11.481 -7.944 1.00 0.00 H new ATOM 204 N ALA A 15 -14.578 10.731 -13.757 1.00 0.00 N ATOM 205 CA ALA A 15 -13.276 10.912 -14.389 1.00 0.00 C ATOM 206 C ALA A 15 -12.279 11.548 -13.426 1.00 0.00 C ATOM 207 O ALA A 15 -12.652 12.353 -12.572 1.00 0.00 O ATOM 208 CB ALA A 15 -13.412 11.764 -15.642 1.00 0.00 C ATOM 0 H ALA A 15 -15.011 11.594 -13.429 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.897 9.928 -14.667 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.433 11.891 -16.104 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -14.084 11.272 -16.345 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.817 12.740 -15.376 1.00 0.00 H new ATOM 214 N CYS A 16 -11.009 11.184 -13.572 1.00 0.00 N ATOM 215 CA CYS A 16 -9.957 11.721 -12.716 1.00 0.00 C ATOM 216 C CYS A 16 -9.593 13.143 -13.129 1.00 0.00 C ATOM 217 O CYS A 16 -9.012 13.362 -14.192 1.00 0.00 O ATOM 218 CB CYS A 16 -8.720 10.825 -12.769 1.00 0.00 C ATOM 219 SG CYS A 16 -7.674 10.918 -11.279 1.00 0.00 S ATOM 0 H CYS A 16 -10.684 10.520 -14.274 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.332 11.746 -11.693 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.038 9.792 -12.914 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.122 11.099 -13.638 1.00 0.00 H new ATOM 224 N VAL A 17 -9.934 14.107 -12.279 1.00 0.00 N ATOM 225 CA VAL A 17 -9.642 15.508 -12.550 1.00 0.00 C ATOM 226 C VAL A 17 -8.754 16.105 -11.462 1.00 0.00 C ATOM 227 O VAL A 17 -8.992 15.908 -10.268 1.00 0.00 O ATOM 228 CB VAL A 17 -10.932 16.341 -12.659 1.00 0.00 C ATOM 229 CG1 VAL A 17 -10.638 17.701 -13.274 1.00 0.00 C ATOM 230 CG2 VAL A 17 -11.983 15.596 -13.468 1.00 0.00 C ATOM 0 H VAL A 17 -10.414 13.941 -11.395 1.00 0.00 H new ATOM 0 HA VAL A 17 -9.116 15.542 -13.504 1.00 0.00 H new ATOM 0 HB VAL A 17 -11.327 16.500 -11.655 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -11.561 18.276 -13.343 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -9.923 18.236 -12.649 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -10.219 17.566 -14.271 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -12.887 16.201 -13.534 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -11.601 15.403 -14.471 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -12.214 14.649 -12.980 1.00 0.00 H new ATOM 240 N ASN A 18 -7.728 16.838 -11.888 1.00 0.00 N ATOM 241 CA ASN A 18 -6.794 17.478 -10.964 1.00 0.00 C ATOM 242 C ASN A 18 -6.454 16.570 -9.784 1.00 0.00 C ATOM 243 O ASN A 18 -6.717 16.915 -8.632 1.00 0.00 O ATOM 244 CB ASN A 18 -7.384 18.793 -10.450 1.00 0.00 C ATOM 245 CG ASN A 18 -6.336 19.880 -10.311 1.00 0.00 C ATOM 246 OD1 ASN A 18 -5.252 19.647 -9.777 1.00 0.00 O ATOM 247 ND2 ASN A 18 -6.656 21.076 -10.790 1.00 0.00 N ATOM 0 H ASN A 18 -7.521 17.004 -12.873 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.873 17.677 -11.511 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.165 19.129 -11.132 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.858 18.623 -9.483 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.991 21.847 -10.723 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.567 21.224 -11.225 1.00 0.00 H new ATOM 254 N GLN A 19 -5.855 15.413 -10.078 1.00 0.00 N ATOM 255 CA GLN A 19 -5.457 14.451 -9.056 1.00 0.00 C ATOM 256 C GLN A 19 -6.633 13.608 -8.555 1.00 0.00 C ATOM 257 O GLN A 19 -6.525 12.386 -8.452 1.00 0.00 O ATOM 258 CB GLN A 19 -4.796 15.171 -7.890 1.00 0.00 C ATOM 259 CG GLN A 19 -3.768 16.205 -8.320 1.00 0.00 C ATOM 260 CD GLN A 19 -3.784 17.440 -7.442 1.00 0.00 C ATOM 261 OE1 GLN A 19 -4.833 18.047 -7.223 1.00 0.00 O ATOM 262 NE2 GLN A 19 -2.618 17.821 -6.935 1.00 0.00 N ATOM 0 H GLN A 19 -5.634 15.121 -11.030 1.00 0.00 H new ATOM 0 HA GLN A 19 -4.745 13.767 -9.518 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.565 15.661 -7.293 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.313 14.436 -7.246 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.774 15.757 -8.294 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.960 16.495 -9.353 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.773 17.288 -7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.567 18.646 -6.338 1.00 0.00 H new ATOM 271 N LYS A 20 -7.744 14.259 -8.239 1.00 0.00 N ATOM 272 CA LYS A 20 -8.926 13.564 -7.741 1.00 0.00 C ATOM 273 C LYS A 20 -9.840 13.162 -8.887 1.00 0.00 C ATOM 274 O LYS A 20 -9.433 13.174 -10.044 1.00 0.00 O ATOM 275 CB LYS A 20 -9.675 14.463 -6.761 1.00 0.00 C ATOM 276 CG LYS A 20 -9.641 13.960 -5.328 1.00 0.00 C ATOM 277 CD LYS A 20 -10.905 14.337 -4.575 1.00 0.00 C ATOM 278 CE LYS A 20 -11.107 13.458 -3.351 1.00 0.00 C ATOM 279 NZ LYS A 20 -12.477 12.877 -3.306 1.00 0.00 N ATOM 0 H LYS A 20 -7.853 15.270 -8.318 1.00 0.00 H new ATOM 0 HA LYS A 20 -8.607 12.657 -7.228 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -9.244 15.464 -6.797 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -10.713 14.551 -7.082 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.524 12.876 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.773 14.376 -4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.850 15.382 -4.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.766 14.244 -5.237 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.371 12.654 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.932 14.045 -2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.575 12.284 -2.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.179 13.644 -3.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.636 12.296 -4.154 1.00 0.00 H new ATOM 293 N CYS A 21 -11.075 12.805 -8.558 1.00 0.00 N ATOM 294 CA CYS A 21 -12.045 12.403 -9.569 1.00 0.00 C ATOM 295 C CYS A 21 -13.293 13.274 -9.504 1.00 0.00 C ATOM 296 O CYS A 21 -13.613 13.845 -8.461 1.00 0.00 O ATOM 297 CB CYS A 21 -12.421 10.933 -9.400 1.00 0.00 C ATOM 298 SG CYS A 21 -13.436 10.272 -10.762 1.00 0.00 S ATOM 0 H CYS A 21 -11.428 12.786 -7.601 1.00 0.00 H new ATOM 0 HA CYS A 21 -11.583 12.536 -10.547 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.509 10.341 -9.319 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.964 10.812 -8.463 1.00 0.00 H new ATOM 303 N ARG A 22 -13.993 13.377 -10.631 1.00 0.00 N ATOM 304 CA ARG A 22 -15.204 14.184 -10.711 1.00 0.00 C ATOM 305 C ARG A 22 -16.048 13.774 -11.913 1.00 0.00 C ATOM 306 O ARG A 22 -15.558 13.123 -12.835 1.00 0.00 O ATOM 307 CB ARG A 22 -14.840 15.666 -10.811 1.00 0.00 C ATOM 308 CG ARG A 22 -16.003 16.601 -10.524 1.00 0.00 C ATOM 309 CD ARG A 22 -15.530 17.892 -9.879 1.00 0.00 C ATOM 310 NE ARG A 22 -15.672 19.037 -10.774 1.00 0.00 N ATOM 311 CZ ARG A 22 -16.842 19.572 -11.104 1.00 0.00 C ATOM 312 NH1 ARG A 22 -17.966 19.066 -10.614 1.00 0.00 N ATOM 313 NH2 ARG A 22 -16.891 20.613 -11.924 1.00 0.00 N ATOM 0 H ARG A 22 -13.740 12.910 -11.502 1.00 0.00 H new ATOM 0 HA ARG A 22 -15.788 14.018 -9.806 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.032 15.881 -10.112 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.459 15.871 -11.811 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.528 16.827 -11.452 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.717 16.105 -9.867 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.100 18.072 -8.968 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.485 17.789 -9.586 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.826 19.449 -11.168 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.932 18.265 -9.983 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.864 19.478 -10.868 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.029 21.005 -12.303 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.791 21.022 -12.176 1.00 0.00 H new ATOM 327 N ASP A 23 -17.321 14.162 -11.900 1.00 0.00 N ATOM 328 CA ASP A 23 -18.228 13.835 -12.993 1.00 0.00 C ATOM 329 C ASP A 23 -17.768 14.492 -14.294 1.00 0.00 C ATOM 330 O ASP A 23 -17.374 15.659 -14.303 1.00 0.00 O ATOM 331 CB ASP A 23 -19.651 14.286 -12.657 1.00 0.00 C ATOM 332 CG ASP A 23 -20.638 13.135 -12.658 1.00 0.00 C ATOM 333 OD1 ASP A 23 -20.581 12.304 -11.728 1.00 0.00 O ATOM 334 OD2 ASP A 23 -21.466 13.064 -13.590 1.00 0.00 O ATOM 0 H ASP A 23 -17.745 14.702 -11.146 1.00 0.00 H new ATOM 0 HA ASP A 23 -18.220 12.753 -13.128 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -19.656 14.764 -11.678 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -19.971 15.036 -13.380 1.00 0.00 H new ATOM 339 N PRO A 24 -17.811 13.751 -15.414 1.00 0.00 N ATOM 340 CA PRO A 24 -17.394 14.272 -16.718 1.00 0.00 C ATOM 341 C PRO A 24 -18.432 15.208 -17.325 1.00 0.00 C ATOM 342 O PRO A 24 -19.640 14.973 -17.109 1.00 0.00 O ATOM 343 CB PRO A 24 -17.250 13.009 -17.566 1.00 0.00 C ATOM 344 CG PRO A 24 -18.222 12.048 -16.974 1.00 0.00 C ATOM 345 CD PRO A 24 -18.266 12.349 -15.499 1.00 0.00 C ATOM 346 OXT PRO A 24 -18.030 16.169 -18.014 1.00 0.00 O ATOM 0 HA PRO A 24 -16.482 14.866 -16.652 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -17.476 13.207 -18.614 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -16.233 12.619 -17.527 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.208 12.164 -17.424 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.910 11.019 -17.152 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -19.272 12.229 -15.096 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -17.615 11.682 -14.935 1.00 0.00 H new