USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 186 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 2 THR OG1 : rot 170:sc= -0.517 USER MOD Single : A 9 HIS : no HE2:sc= -0.19 K(o=-0.19,f=-2.7!) USER MOD Single : A 12 THR OG1 : rot 94:sc= 1.2 USER MOD Single : A 13 GLN : amide:sc= -0.491 X(o=-0.49,f=0) USER MOD Single : A 14 ASN : amide:sc= -1.73! C(o=-1.7!,f=-6.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.381 K(o=-0.38,f=-1.9) USER MOD Single : A 23 LYS NZ :NH3+ -143:sc= -0.307 (180deg=-1.5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.124 -7.464 -0.412 1.00 0.00 N ATOM 12 CA THR A 2 -7.394 -7.371 -1.610 1.00 0.00 C ATOM 13 C THR A 2 -6.519 -6.161 -1.513 1.00 0.00 C ATOM 14 O THR A 2 -6.948 -5.123 -0.987 1.00 0.00 O ATOM 15 CB THR A 2 -8.437 -7.230 -2.763 1.00 0.00 C ATOM 16 OG1 THR A 2 -7.762 -7.077 -4.020 1.00 0.00 O ATOM 17 CG2 THR A 2 -9.352 -6.012 -2.520 1.00 0.00 C ATOM 0 HA THR A 2 -6.764 -8.241 -1.796 1.00 0.00 H new ATOM 0 HB THR A 2 -9.048 -8.133 -2.786 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.411 -7.151 -4.751 1.00 0.00 H new ATOM 0 HG21 THR A 2 -10.072 -5.930 -3.334 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.883 -6.138 -1.577 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.748 -5.106 -2.477 1.00 0.00 H new ATOM 25 N CYS A 3 -5.215 -6.200 -1.984 1.00 0.00 N ATOM 26 CA CYS A 3 -4.401 -5.064 -1.813 1.00 0.00 C ATOM 27 C CYS A 3 -4.583 -4.152 -3.012 1.00 0.00 C ATOM 28 O CYS A 3 -3.643 -3.467 -3.428 1.00 0.00 O ATOM 29 CB CYS A 3 -2.903 -5.397 -1.399 1.00 0.00 C ATOM 30 SG CYS A 3 -1.936 -6.452 -2.511 1.00 0.00 S ATOM 0 H CYS A 3 -4.779 -6.993 -2.454 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.730 -4.505 -0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.369 -4.454 -1.284 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.924 -5.873 -0.419 1.00 0.00 H new ATOM 35 N GLU A 4 -5.878 -4.012 -3.585 1.00 0.00 N ATOM 36 CA GLU A 4 -6.145 -2.967 -4.538 1.00 0.00 C ATOM 37 C GLU A 4 -6.917 -1.897 -3.839 1.00 0.00 C ATOM 38 O GLU A 4 -7.218 -0.864 -4.440 1.00 0.00 O ATOM 39 CB GLU A 4 -7.042 -3.369 -5.720 1.00 0.00 C ATOM 40 CG GLU A 4 -8.354 -3.910 -5.158 1.00 0.00 C ATOM 41 CD GLU A 4 -9.414 -4.020 -6.200 1.00 0.00 C ATOM 42 OE1 GLU A 4 -9.784 -2.903 -6.945 1.00 0.00 O ATOM 43 OE2 GLU A 4 -9.991 -5.101 -6.368 1.00 0.00 O ATOM 0 H GLU A 4 -6.673 -4.614 -3.372 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.168 -2.678 -4.924 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.230 -2.510 -6.365 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.550 -4.125 -6.332 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.180 -4.891 -4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.701 -3.256 -4.358 1.00 0.00 H new ATOM 50 N ASP A 5 -7.267 -2.031 -2.508 1.00 0.00 N ATOM 51 CA ASP A 5 -7.923 -0.934 -1.841 1.00 0.00 C ATOM 52 C ASP A 5 -6.863 -0.277 -1.065 1.00 0.00 C ATOM 53 O ASP A 5 -6.954 0.873 -0.623 1.00 0.00 O ATOM 54 CB ASP A 5 -8.940 -1.462 -0.816 1.00 0.00 C ATOM 55 CG ASP A 5 -9.599 -0.312 -0.097 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.749 0.921 -0.730 1.00 0.00 O ATOM 57 OD2 ASP A 5 -10.027 -0.468 1.053 1.00 0.00 O ATOM 0 H ASP A 5 -7.100 -2.859 -1.936 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.429 -0.289 -2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.695 -2.066 -1.320 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.440 -2.111 -0.097 1.00 0.00 H new ATOM 62 N CYS A 6 -5.738 -1.008 -0.869 1.00 0.00 N ATOM 63 CA CYS A 6 -4.736 -0.560 -0.043 1.00 0.00 C ATOM 64 C CYS A 6 -3.642 0.255 -0.708 1.00 0.00 C ATOM 65 O CYS A 6 -2.867 0.877 0.027 1.00 0.00 O ATOM 66 CB CYS A 6 -4.003 -1.788 0.351 1.00 0.00 C ATOM 67 SG CYS A 6 -5.018 -3.060 1.114 1.00 0.00 S ATOM 0 H CYS A 6 -5.558 -1.913 -1.305 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.216 0.050 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.524 -2.208 -0.533 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.208 -1.513 1.044 1.00 0.00 H new ATOM 72 N PRO A 7 -3.391 0.282 -2.124 1.00 0.00 N ATOM 73 CA PRO A 7 -2.186 0.733 -2.639 1.00 0.00 C ATOM 74 C PRO A 7 -2.220 2.207 -2.646 1.00 0.00 C ATOM 75 O PRO A 7 -1.219 2.863 -2.952 1.00 0.00 O ATOM 76 CB PRO A 7 -2.159 0.148 -4.053 1.00 0.00 C ATOM 77 CG PRO A 7 -3.576 0.437 -4.439 1.00 0.00 C ATOM 78 CD PRO A 7 -4.265 -0.134 -3.173 1.00 0.00 C ATOM 0 HA PRO A 7 -1.301 0.438 -2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.435 0.641 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.925 -0.917 -4.066 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.769 1.500 -4.585 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.880 -0.071 -5.354 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.271 0.266 -3.044 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.357 -1.219 -3.217 1.00 0.00 H new ATOM 86 N GLU A 8 -3.371 2.842 -2.267 1.00 0.00 N ATOM 87 CA GLU A 8 -3.420 4.233 -2.266 1.00 0.00 C ATOM 88 C GLU A 8 -3.017 4.700 -0.920 1.00 0.00 C ATOM 89 O GLU A 8 -2.801 5.895 -0.710 1.00 0.00 O ATOM 90 CB GLU A 8 -4.861 4.687 -2.495 1.00 0.00 C ATOM 91 CG GLU A 8 -5.359 4.144 -3.841 1.00 0.00 C ATOM 92 CD GLU A 8 -6.787 4.547 -4.027 1.00 0.00 C ATOM 93 OE1 GLU A 8 -7.291 5.388 -3.276 1.00 0.00 O ATOM 94 OE2 GLU A 8 -7.546 3.967 -5.035 1.00 0.00 O ATOM 0 H GLU A 8 -4.229 2.374 -1.974 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.768 4.630 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.499 4.329 -1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.917 5.776 -2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.748 4.535 -4.655 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.267 3.058 -3.867 1.00 0.00 H new ATOM 101 N HIS A 9 -2.929 3.781 0.108 1.00 0.00 N ATOM 102 CA HIS A 9 -2.836 4.239 1.445 1.00 0.00 C ATOM 103 C HIS A 9 -1.427 4.609 1.774 1.00 0.00 C ATOM 104 O HIS A 9 -1.194 5.686 2.331 1.00 0.00 O ATOM 105 CB HIS A 9 -3.270 3.064 2.342 1.00 0.00 C ATOM 106 CG HIS A 9 -3.225 3.418 3.813 1.00 0.00 C ATOM 107 ND1 HIS A 9 -2.822 4.614 4.375 1.00 0.00 N ATOM 108 CD2 HIS A 9 -3.581 2.603 4.799 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.942 4.517 5.758 1.00 0.00 C ATOM 110 NE2 HIS A 9 -3.387 3.342 5.997 1.00 0.00 N ATOM 0 H HIS A 9 -2.925 2.768 -0.010 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.462 5.119 1.594 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.282 2.760 2.074 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.620 2.209 2.156 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -2.492 5.431 3.862 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.943 1.589 4.709 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.707 5.281 6.484 1.00 0.00 H new ATOM 119 N CYS A 10 -0.383 3.767 1.496 1.00 0.00 N ATOM 120 CA CYS A 10 0.941 4.179 1.833 1.00 0.00 C ATOM 121 C CYS A 10 1.432 4.998 0.706 1.00 0.00 C ATOM 122 O CYS A 10 2.564 5.510 0.724 1.00 0.00 O ATOM 123 CB CYS A 10 1.872 2.983 2.100 1.00 0.00 C ATOM 124 SG CYS A 10 3.564 3.487 2.502 1.00 0.00 S ATOM 0 H CYS A 10 -0.464 2.849 1.059 1.00 0.00 H new ATOM 0 HA CYS A 10 0.930 4.753 2.760 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.469 2.391 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.889 2.338 1.221 1.00 0.00 H new ATOM 129 N ALA A 11 0.574 5.234 -0.351 1.00 0.00 N ATOM 130 CA ALA A 11 0.974 6.082 -1.381 1.00 0.00 C ATOM 131 C ALA A 11 0.906 7.460 -0.881 1.00 0.00 C ATOM 132 O ALA A 11 1.511 8.364 -1.465 1.00 0.00 O ATOM 133 CB ALA A 11 0.038 5.961 -2.589 1.00 0.00 C ATOM 0 H ALA A 11 -0.358 4.831 -0.451 1.00 0.00 H new ATOM 0 HA ALA A 11 1.983 5.813 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.374 6.634 -3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.050 4.935 -2.957 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.976 6.228 -2.292 1.00 0.00 H new ATOM 139 N THR A 12 0.141 7.711 0.240 1.00 0.00 N ATOM 140 CA THR A 12 -0.050 9.014 0.705 1.00 0.00 C ATOM 141 C THR A 12 1.250 9.669 1.047 1.00 0.00 C ATOM 142 O THR A 12 1.454 10.846 0.734 1.00 0.00 O ATOM 143 CB THR A 12 -0.863 8.839 1.977 1.00 0.00 C ATOM 144 OG1 THR A 12 -2.080 8.170 1.657 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.163 10.210 2.607 1.00 0.00 C ATOM 0 H THR A 12 -0.324 6.990 0.791 1.00 0.00 H new ATOM 0 HA THR A 12 -0.533 9.639 -0.046 1.00 0.00 H new ATOM 0 HB THR A 12 -0.296 8.247 2.696 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.967 7.205 1.786 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.746 10.072 3.518 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.226 10.712 2.848 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.730 10.818 1.902 1.00 0.00 H new ATOM 153 N GLN A 13 2.209 8.986 1.765 1.00 0.00 N ATOM 154 CA GLN A 13 3.335 9.704 2.236 1.00 0.00 C ATOM 155 C GLN A 13 4.536 9.302 1.505 1.00 0.00 C ATOM 156 O GLN A 13 5.399 10.148 1.261 1.00 0.00 O ATOM 157 CB GLN A 13 3.578 9.302 3.702 1.00 0.00 C ATOM 158 CG GLN A 13 2.424 9.821 4.576 1.00 0.00 C ATOM 159 CD GLN A 13 2.555 9.345 6.000 1.00 0.00 C ATOM 160 OE1 GLN A 13 2.136 10.058 6.916 1.00 0.00 O ATOM 161 NE2 GLN A 13 3.119 8.097 6.297 1.00 0.00 N ATOM 0 H GLN A 13 2.185 7.992 1.994 1.00 0.00 H new ATOM 0 HA GLN A 13 3.147 10.771 2.113 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.652 8.218 3.785 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.525 9.713 4.050 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.411 10.911 4.555 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.473 9.483 4.164 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.467 7.503 5.545 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.181 7.783 7.265 1.00 0.00 H new ATOM 170 N ASN A 14 4.760 8.005 1.148 1.00 0.00 N ATOM 171 CA ASN A 14 6.050 7.703 0.674 1.00 0.00 C ATOM 172 C ASN A 14 6.022 7.147 -0.704 1.00 0.00 C ATOM 173 O ASN A 14 6.987 7.348 -1.457 1.00 0.00 O ATOM 174 CB ASN A 14 6.615 6.610 1.620 1.00 0.00 C ATOM 175 CG ASN A 14 8.021 6.218 1.222 1.00 0.00 C ATOM 176 OD1 ASN A 14 8.210 5.393 0.320 1.00 0.00 O ATOM 177 ND2 ASN A 14 9.119 6.777 1.895 1.00 0.00 N ATOM 0 H ASN A 14 4.091 7.236 1.190 1.00 0.00 H new ATOM 0 HA ASN A 14 6.651 8.612 0.654 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.613 6.977 2.646 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.969 5.733 1.594 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.068 6.502 1.639 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.968 7.458 2.639 1.00 0.00 H new ATOM 184 N ALA A 15 4.973 6.363 -1.155 1.00 0.00 N ATOM 185 CA ALA A 15 5.256 5.499 -2.235 1.00 0.00 C ATOM 186 C ALA A 15 4.038 5.112 -3.044 1.00 0.00 C ATOM 187 O ALA A 15 3.225 5.981 -3.372 1.00 0.00 O ATOM 188 CB ALA A 15 5.936 4.291 -1.614 1.00 0.00 C ATOM 0 H ALA A 15 4.022 6.347 -0.787 1.00 0.00 H new ATOM 0 HA ALA A 15 5.893 6.000 -2.964 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.187 3.573 -2.395 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.847 4.607 -1.106 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.263 3.824 -0.895 1.00 0.00 H new ATOM 194 N ARG A 16 3.829 3.779 -3.438 1.00 0.00 N ATOM 195 CA ARG A 16 2.565 3.339 -3.940 1.00 0.00 C ATOM 196 C ARG A 16 2.135 2.447 -2.766 1.00 0.00 C ATOM 197 O ARG A 16 2.461 2.872 -1.650 1.00 0.00 O ATOM 198 CB ARG A 16 2.713 2.621 -5.322 1.00 0.00 C ATOM 199 CG ARG A 16 1.382 2.320 -6.064 1.00 0.00 C ATOM 200 CD ARG A 16 0.866 3.674 -6.634 1.00 0.00 C ATOM 201 NE ARG A 16 -0.290 3.560 -7.522 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.242 2.885 -8.797 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.930 2.242 -9.276 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.402 2.874 -9.609 1.00 0.00 N ATOM 0 H ARG A 16 4.543 3.052 -3.395 1.00 0.00 H new ATOM 0 HA ARG A 16 1.831 4.107 -4.184 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.337 3.239 -5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.244 1.682 -5.169 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.541 1.599 -6.866 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.651 1.884 -5.384 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.605 4.328 -5.802 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.678 4.158 -7.177 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.172 3.977 -7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.780 2.246 -8.713 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.921 1.776 -10.183 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.252 3.338 -9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.387 2.402 -10.513 1.00 0.00 H new ATOM 218 N ALA A 17 1.553 1.130 -2.835 1.00 0.00 N ATOM 219 CA ALA A 17 1.493 0.351 -1.579 1.00 0.00 C ATOM 220 C ALA A 17 1.097 -1.135 -1.712 1.00 0.00 C ATOM 221 O ALA A 17 0.466 -1.511 -2.707 1.00 0.00 O ATOM 222 CB ALA A 17 0.534 1.040 -0.611 1.00 0.00 C ATOM 0 H ALA A 17 1.176 0.680 -3.669 1.00 0.00 H new ATOM 0 HA ALA A 17 2.519 0.333 -1.213 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.484 0.472 0.318 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.891 2.048 -0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.459 1.093 -1.058 1.00 0.00 H new ATOM 228 N LYS A 18 1.532 -2.092 -0.694 1.00 0.00 N ATOM 229 CA LYS A 18 1.348 -3.571 -0.782 1.00 0.00 C ATOM 230 C LYS A 18 1.592 -4.164 0.579 1.00 0.00 C ATOM 231 O LYS A 18 2.118 -3.411 1.400 1.00 0.00 O ATOM 232 CB LYS A 18 2.533 -4.214 -1.562 1.00 0.00 C ATOM 233 CG LYS A 18 2.639 -3.755 -2.998 1.00 0.00 C ATOM 234 CD LYS A 18 1.600 -4.345 -3.937 1.00 0.00 C ATOM 235 CE LYS A 18 2.016 -5.775 -4.261 1.00 0.00 C ATOM 236 NZ LYS A 18 1.106 -6.294 -5.264 1.00 0.00 N ATOM 0 H LYS A 18 2.001 -1.801 0.163 1.00 0.00 H new ATOM 0 HA LYS A 18 0.364 -3.744 -1.217 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.464 -3.981 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.422 -5.298 -1.544 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.556 -2.669 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.631 -4.008 -3.373 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.614 -4.331 -3.472 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.530 -3.752 -4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.042 -5.799 -4.629 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.985 -6.393 -3.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.371 -7.271 -5.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.135 -6.280 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.158 -5.704 -6.119 1.00 0.00 H new ATOM 250 N CYS A 19 1.588 -5.552 0.863 1.00 0.00 N ATOM 251 CA CYS A 19 0.417 -6.371 1.040 1.00 0.00 C ATOM 252 C CYS A 19 0.834 -6.999 2.394 1.00 0.00 C ATOM 253 O CYS A 19 1.602 -7.963 2.412 1.00 0.00 O ATOM 254 CB CYS A 19 0.301 -7.455 -0.100 1.00 0.00 C ATOM 255 SG CYS A 19 0.053 -6.737 -1.799 1.00 0.00 S ATOM 0 H CYS A 19 2.453 -6.083 0.965 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.550 -5.869 1.013 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.205 -8.064 -0.102 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.532 -8.120 0.128 1.00 0.00 H new ATOM 260 N ASP A 20 0.504 -6.337 3.581 1.00 0.00 N ATOM 261 CA ASP A 20 1.202 -6.516 4.857 1.00 0.00 C ATOM 262 C ASP A 20 0.522 -7.603 5.653 1.00 0.00 C ATOM 263 O ASP A 20 -0.499 -8.104 5.179 1.00 0.00 O ATOM 264 CB ASP A 20 1.081 -5.108 5.549 1.00 0.00 C ATOM 265 CG ASP A 20 1.617 -4.867 6.964 1.00 0.00 C ATOM 266 OD1 ASP A 20 1.952 -5.889 7.826 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.696 -3.695 7.375 1.00 0.00 O ATOM 0 H ASP A 20 -0.264 -5.669 3.638 1.00 0.00 H new ATOM 0 HA ASP A 20 2.243 -6.824 4.757 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.575 -4.389 4.895 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.022 -4.851 5.562 1.00 0.00 H new ATOM 272 N ASN A 21 1.067 -8.087 6.891 1.00 0.00 N ATOM 273 CA ASN A 21 0.561 -9.289 7.526 1.00 0.00 C ATOM 274 C ASN A 21 -0.909 -9.241 7.642 1.00 0.00 C ATOM 275 O ASN A 21 -1.573 -10.281 7.666 1.00 0.00 O ATOM 276 CB ASN A 21 1.139 -9.511 8.972 1.00 0.00 C ATOM 277 CG ASN A 21 0.567 -8.528 9.994 1.00 0.00 C ATOM 278 OD1 ASN A 21 -0.532 -8.768 10.510 1.00 0.00 O ATOM 279 ND2 ASN A 21 1.254 -7.387 10.405 1.00 0.00 N ATOM 0 H ASN A 21 1.827 -7.631 7.396 1.00 0.00 H new ATOM 0 HA ASN A 21 0.881 -10.111 6.886 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.922 -10.530 9.293 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.224 -9.410 8.945 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.849 -6.775 11.114 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.162 -7.164 9.997 1.00 0.00 H new ATOM 286 N ASP A 22 -1.525 -8.012 7.740 1.00 0.00 N ATOM 287 CA ASP A 22 -2.919 -7.953 7.872 1.00 0.00 C ATOM 288 C ASP A 22 -3.400 -6.738 7.157 1.00 0.00 C ATOM 289 O ASP A 22 -4.601 -6.468 7.078 1.00 0.00 O ATOM 290 CB ASP A 22 -3.279 -7.915 9.387 1.00 0.00 C ATOM 291 CG ASP A 22 -4.768 -7.885 9.643 1.00 0.00 C ATOM 292 OD1 ASP A 22 -5.519 -6.744 9.379 1.00 0.00 O ATOM 293 OD2 ASP A 22 -5.325 -8.881 10.124 1.00 0.00 O ATOM 0 H ASP A 22 -1.046 -7.112 7.725 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.402 -8.827 7.435 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.850 -8.788 9.878 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.821 -7.036 9.841 1.00 0.00 H new ATOM 298 N LYS A 23 -2.472 -5.905 6.545 1.00 0.00 N ATOM 299 CA LYS A 23 -2.920 -4.723 5.905 1.00 0.00 C ATOM 300 C LYS A 23 -2.381 -4.750 4.547 1.00 0.00 C ATOM 301 O LYS A 23 -1.993 -5.819 4.066 1.00 0.00 O ATOM 302 CB LYS A 23 -2.311 -3.407 6.457 1.00 0.00 C ATOM 303 CG LYS A 23 -2.477 -3.095 7.934 1.00 0.00 C ATOM 304 CD LYS A 23 -1.481 -3.966 8.709 1.00 0.00 C ATOM 305 CE LYS A 23 -1.025 -3.219 9.965 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.338 -1.971 9.545 1.00 0.00 N ATOM 0 H LYS A 23 -1.466 -6.069 6.512 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.003 -4.718 6.027 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.243 -3.419 6.239 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.742 -2.580 5.893 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.290 -2.038 8.125 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.498 -3.302 8.256 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.946 -4.913 8.984 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.622 -4.203 8.081 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.880 -2.986 10.599 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.352 -3.843 10.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.462 -1.784 10.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.012 -2.078 8.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.007 -1.176 9.587 1.00 0.00 H new ATOM 320 N CYS A 24 -2.155 -3.559 3.879 1.00 0.00 N ATOM 321 CA CYS A 24 -1.284 -3.513 2.812 1.00 0.00 C ATOM 322 C CYS A 24 -0.445 -2.315 3.055 1.00 0.00 C ATOM 323 O CYS A 24 -1.020 -1.223 3.126 1.00 0.00 O ATOM 324 CB CYS A 24 -2.168 -3.198 1.684 1.00 0.00 C ATOM 325 SG CYS A 24 -3.529 -4.373 1.599 1.00 0.00 S ATOM 0 H CYS A 24 -2.595 -2.670 4.115 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.680 -4.407 2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.560 -2.187 1.793 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.601 -3.222 0.753 1.00 0.00 H new ATOM 330 N VAL A 25 0.920 -2.392 3.298 1.00 0.00 N ATOM 331 CA VAL A 25 1.590 -1.201 3.684 1.00 0.00 C ATOM 332 C VAL A 25 2.274 -0.626 2.450 1.00 0.00 C ATOM 333 O VAL A 25 1.604 0.146 1.787 1.00 0.00 O ATOM 334 CB VAL A 25 2.522 -1.463 4.895 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.623 -2.491 4.594 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.160 -0.136 5.332 1.00 0.00 C ATOM 0 H VAL A 25 1.495 -3.231 3.225 1.00 0.00 H new ATOM 0 HA VAL A 25 0.895 -0.443 4.045 1.00 0.00 H new ATOM 0 HB VAL A 25 1.910 -1.882 5.693 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.242 -2.631 5.480 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.167 -3.441 4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.242 -2.131 3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.817 -0.311 6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.738 0.279 4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.378 0.568 5.616 1.00 0.00 H new ATOM 346 N CYS A 26 3.597 -0.870 2.004 1.00 0.00 N ATOM 347 CA CYS A 26 4.136 0.005 0.982 1.00 0.00 C ATOM 348 C CYS A 26 4.809 -0.736 -0.176 1.00 0.00 C ATOM 349 O CYS A 26 5.326 -1.842 0.004 1.00 0.00 O ATOM 350 CB CYS A 26 5.282 0.815 1.634 1.00 0.00 C ATOM 351 SG CYS A 26 4.739 1.834 3.048 1.00 0.00 S ATOM 0 H CYS A 26 4.215 -1.611 2.336 1.00 0.00 H new ATOM 0 HA CYS A 26 3.299 0.589 0.599 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.058 0.127 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.733 1.462 0.882 1.00 0.00 H new ATOM 356 N GLU A 27 4.875 -0.100 -1.441 1.00 0.00 N ATOM 357 CA GLU A 27 5.790 -0.514 -2.504 1.00 0.00 C ATOM 358 C GLU A 27 6.183 0.794 -3.095 1.00 0.00 C ATOM 359 O GLU A 27 5.520 1.745 -2.705 1.00 0.00 O ATOM 360 CB GLU A 27 5.110 -1.360 -3.604 1.00 0.00 C ATOM 361 CG GLU A 27 3.972 -0.566 -4.244 1.00 0.00 C ATOM 362 CD GLU A 27 3.294 -1.363 -5.320 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.715 -2.487 -5.633 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.165 -0.847 -5.941 1.00 0.00 O ATOM 0 H GLU A 27 4.286 0.693 -1.696 1.00 0.00 H new ATOM 0 HA GLU A 27 6.599 -1.134 -2.118 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.841 -1.640 -4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.724 -2.285 -3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.245 -0.287 -3.481 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.363 0.360 -4.665 1.00 0.00 H new ATOM 371 N PRO A 28 7.225 1.042 -4.013 1.00 0.00 N ATOM 372 CA PRO A 28 7.595 2.374 -4.355 1.00 0.00 C ATOM 373 C PRO A 28 6.643 2.929 -5.373 1.00 0.00 C ATOM 374 O PRO A 28 5.821 2.200 -5.936 1.00 0.00 O ATOM 375 CB PRO A 28 8.993 2.162 -4.949 1.00 0.00 C ATOM 376 CG PRO A 28 8.725 0.928 -5.786 1.00 0.00 C ATOM 377 CD PRO A 28 8.029 0.043 -4.701 1.00 0.00 C ATOM 0 HA PRO A 28 7.578 3.081 -3.525 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.327 3.010 -5.548 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.752 1.993 -4.185 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.080 1.131 -6.641 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.638 0.477 -6.175 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.420 -0.747 -5.140 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.747 -0.439 -4.037 1.00 0.00 H new ATOM 385 N LYS A 29 6.668 4.295 -5.607 1.00 0.00 N ATOM 386 CA LYS A 29 5.717 4.938 -6.465 1.00 0.00 C ATOM 387 C LYS A 29 6.013 4.577 -7.888 1.00 0.00 C ATOM 388 O LYS A 29 5.296 3.758 -8.471 1.00 0.00 O ATOM 389 CB LYS A 29 5.870 6.459 -6.226 1.00 0.00 C ATOM 390 CG LYS A 29 7.301 6.900 -6.613 1.00 0.00 C ATOM 391 CD LYS A 29 7.707 8.175 -5.839 1.00 0.00 C ATOM 392 CE LYS A 29 6.734 9.341 -6.063 1.00 0.00 C ATOM 393 NZ LYS A 29 7.189 10.469 -5.236 1.00 0.00 N ATOM 0 H LYS A 29 7.352 4.928 -5.193 1.00 0.00 H new ATOM 0 HA LYS A 29 4.694 4.625 -6.255 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.137 7.007 -6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.676 6.695 -5.180 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.006 6.097 -6.396 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.352 7.088 -7.686 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.756 7.948 -4.774 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.708 8.478 -6.147 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.711 9.623 -7.116 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.720 9.051 -5.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.547 11.277 -5.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.191 10.187 -4.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.151 10.742 -5.520 1.00 0.00 H new