USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.0204 K(o=-0.02,f=-1.7) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.871 USER MOD Single : A 13 GLN : amide:sc= -1.72 K(o=-1.7,f=-0.25) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.926 K(o=-0.93,f=-0.25) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.981 0.799 7.084 1.00 1.00 N ATOM 24 CA GLU A 3 0.929 0.068 6.413 1.00 1.00 C ATOM 25 C GLU A 3 -0.288 0.912 6.558 1.00 1.00 C ATOM 26 O GLU A 3 -0.354 1.729 7.487 1.00 1.00 O ATOM 27 CB GLU A 3 0.722 -1.304 7.068 1.00 1.00 C ATOM 28 CG GLU A 3 0.713 -1.254 8.590 1.00 1.00 C ATOM 29 CD GLU A 3 0.902 -2.618 9.227 1.00 1.00 C ATOM 30 OE1 GLU A 3 0.381 -3.610 8.676 1.00 1.00 O ATOM 31 OE2 GLU A 3 1.571 -2.694 10.281 1.00 1.00 O ATOM 0 HA GLU A 3 1.168 -0.121 5.366 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.221 -1.725 6.720 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.513 -1.978 6.739 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.504 -0.587 8.931 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.231 -0.828 8.929 1.00 1.00 H new ATOM 38 N ILE A 4 -1.236 0.754 5.701 1.00 1.00 N ATOM 39 CA ILE A 4 -2.452 1.497 5.855 1.00 1.00 C ATOM 40 C ILE A 4 -3.593 0.540 5.631 1.00 1.00 C ATOM 41 O ILE A 4 -3.453 -0.364 4.802 1.00 1.00 O ATOM 42 CB ILE A 4 -2.559 2.696 4.871 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.802 2.422 3.542 1.00 1.00 C ATOM 44 CG2 ILE A 4 -2.049 3.970 5.531 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.295 2.462 3.668 1.00 1.00 C ATOM 0 H ILE A 4 -1.202 0.129 4.896 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.477 1.928 6.856 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.612 2.827 4.622 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.098 1.444 3.163 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.113 3.158 2.801 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.130 4.801 4.830 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.645 4.184 6.418 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -1.006 3.838 5.818 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.157 2.261 2.697 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.015 3.448 4.015 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.031 1.706 4.383 1.00 1.00 H new ATOM 57 N ASN A 5 -4.718 0.689 6.333 1.00 1.00 N ATOM 58 CA ASN A 5 -5.779 -0.258 6.084 1.00 1.00 C ATOM 59 C ASN A 5 -6.515 0.190 4.843 1.00 1.00 C ATOM 60 O ASN A 5 -7.247 1.181 4.843 1.00 1.00 O ATOM 61 CB ASN A 5 -6.734 -0.327 7.280 1.00 1.00 C ATOM 62 CG ASN A 5 -7.660 -1.527 7.221 1.00 1.00 C ATOM 63 OD1 ASN A 5 -7.506 -2.405 6.372 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.630 -1.573 8.128 1.00 1.00 N ATOM 0 H ASN A 5 -4.903 1.409 7.031 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.366 -1.256 5.939 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.153 -0.366 8.202 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.330 0.585 7.317 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.282 -2.357 8.138 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -8.722 -0.824 8.814 1.00 1.00 H new ATOM 71 N VAL A 6 -6.302 -0.572 3.785 1.00 1.00 N ATOM 72 CA VAL A 6 -6.924 -0.326 2.509 1.00 1.00 C ATOM 73 C VAL A 6 -7.290 -1.659 1.866 1.00 1.00 C ATOM 74 O VAL A 6 -6.570 -2.645 2.038 1.00 1.00 O ATOM 75 CB VAL A 6 -6.037 0.590 1.586 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.334 0.388 0.100 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.261 2.048 1.961 1.00 1.00 C ATOM 0 H VAL A 6 -5.686 -1.385 3.794 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.844 0.239 2.658 1.00 1.00 H new ATOM 0 HB VAL A 6 -4.996 0.309 1.746 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.695 1.044 -0.491 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.140 -0.650 -0.172 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.379 0.626 -0.098 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.648 2.686 1.324 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.312 2.301 1.824 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -5.983 2.202 3.004 1.00 1.00 H new ATOM 87 N LYS A 7 -8.392 -1.702 1.136 1.00 1.00 N ATOM 88 CA LYS A 7 -8.778 -2.935 0.474 1.00 1.00 C ATOM 89 C LYS A 7 -7.925 -3.081 -0.778 1.00 1.00 C ATOM 90 O LYS A 7 -8.040 -2.287 -1.712 1.00 1.00 O ATOM 91 CB LYS A 7 -10.268 -2.911 0.109 1.00 1.00 C ATOM 92 CG LYS A 7 -10.851 -4.286 -0.196 1.00 1.00 C ATOM 93 CD LYS A 7 -11.733 -4.798 0.943 1.00 1.00 C ATOM 94 CE LYS A 7 -12.432 -6.103 0.573 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.915 -5.958 0.566 1.00 1.00 N ATOM 0 H LYS A 7 -9.023 -0.915 0.989 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.618 -3.783 1.140 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.826 -2.465 0.932 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.409 -2.267 -0.759 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -11.437 -4.236 -1.114 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -10.040 -4.993 -0.373 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.124 -4.951 1.834 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -12.479 -4.044 1.193 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.095 -6.429 -0.411 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.147 -6.881 1.281 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.351 -6.867 0.310 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.240 -5.672 1.511 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -14.190 -5.234 -0.128 1.00 1.00 H new ATOM 109 N CYS A 8 -7.067 -4.101 -0.799 1.00 1.00 N ATOM 110 CA CYS A 8 -6.181 -4.314 -1.938 1.00 1.00 C ATOM 111 C CYS A 8 -6.321 -5.715 -2.499 1.00 1.00 C ATOM 112 O CYS A 8 -6.739 -6.656 -1.823 1.00 1.00 O ATOM 113 CB CYS A 8 -4.684 -4.051 -1.573 1.00 1.00 C ATOM 114 SG CYS A 8 -3.753 -5.450 -0.839 1.00 1.00 S ATOM 0 H CYS A 8 -6.968 -4.784 -0.048 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.485 -3.594 -2.698 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.164 -3.735 -2.478 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.647 -3.215 -0.875 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.532 -5.078 -0.594 1.00 1.00 H new ATOM 119 N SER A 9 -5.958 -5.808 -3.753 1.00 1.00 N ATOM 120 CA SER A 9 -5.952 -7.041 -4.487 1.00 1.00 C ATOM 121 C SER A 9 -4.774 -6.941 -5.433 1.00 1.00 C ATOM 122 O SER A 9 -4.716 -6.020 -6.244 1.00 1.00 O ATOM 123 CB SER A 9 -7.273 -7.156 -5.236 1.00 1.00 C ATOM 124 OG SER A 9 -7.915 -8.392 -4.968 1.00 1.00 O ATOM 0 H SER A 9 -5.651 -5.006 -4.303 1.00 1.00 H new ATOM 0 HA SER A 9 -5.855 -7.925 -3.857 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.929 -6.334 -4.948 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.095 -7.062 -6.307 1.00 1.00 H new ATOM 0 HG SER A 9 -8.761 -8.435 -5.461 1.00 1.00 H new ATOM 130 N GLY A 10 -3.870 -7.898 -5.385 1.00 1.00 N ATOM 131 CA GLY A 10 -2.688 -7.785 -6.207 1.00 1.00 C ATOM 132 C GLY A 10 -1.817 -6.633 -5.727 1.00 1.00 C ATOM 133 O GLY A 10 -2.267 -5.810 -4.932 1.00 1.00 O ATOM 0 H GLY A 10 -3.927 -8.735 -4.806 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.122 -8.716 -6.172 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.974 -7.625 -7.247 1.00 1.00 H new ATOM 137 N SER A 11 -0.589 -6.559 -6.212 1.00 1.00 N ATOM 138 CA SER A 11 0.341 -5.505 -5.800 1.00 1.00 C ATOM 139 C SER A 11 -0.079 -4.087 -6.239 1.00 1.00 C ATOM 140 O SER A 11 -0.096 -3.160 -5.418 1.00 1.00 O ATOM 141 CB SER A 11 1.742 -5.811 -6.332 1.00 1.00 C ATOM 142 OG SER A 11 1.686 -6.356 -7.640 1.00 1.00 O ATOM 0 H SER A 11 -0.206 -7.215 -6.893 1.00 1.00 H new ATOM 0 HA SER A 11 0.330 -5.504 -4.710 1.00 1.00 H new ATOM 0 HB2 SER A 11 2.338 -4.898 -6.341 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.242 -6.512 -5.664 1.00 1.00 H new ATOM 0 HG SER A 11 2.595 -6.541 -7.957 1.00 1.00 H new ATOM 148 N PRO A 12 -0.425 -3.877 -7.522 1.00 1.00 N ATOM 149 CA PRO A 12 -0.796 -2.555 -8.050 1.00 1.00 C ATOM 150 C PRO A 12 -1.996 -1.896 -7.392 1.00 1.00 C ATOM 151 O PRO A 12 -2.095 -0.669 -7.375 1.00 1.00 O ATOM 152 CB PRO A 12 -1.048 -2.808 -9.505 1.00 1.00 C ATOM 153 CG PRO A 12 -1.557 -4.134 -9.391 1.00 1.00 C ATOM 154 CD PRO A 12 -0.547 -4.862 -8.580 1.00 1.00 C ATOM 0 HA PRO A 12 0.001 -1.840 -7.848 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -1.766 -2.113 -9.939 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -0.143 -2.750 -10.110 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -2.533 -4.142 -8.907 1.00 1.00 H new ATOM 0 HG3 PRO A 12 -1.683 -4.594 -10.371 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -0.898 -5.831 -8.226 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.387 -5.037 -9.114 1.00 1.00 H new ATOM 162 N GLN A 13 -2.913 -2.692 -6.856 1.00 1.00 N ATOM 163 CA GLN A 13 -4.085 -2.129 -6.197 1.00 1.00 C ATOM 164 C GLN A 13 -3.659 -1.319 -4.981 1.00 1.00 C ATOM 165 O GLN A 13 -4.264 -0.299 -4.672 1.00 1.00 O ATOM 166 CB GLN A 13 -5.055 -3.223 -5.786 1.00 1.00 C ATOM 167 CG GLN A 13 -5.993 -3.685 -6.903 1.00 1.00 C ATOM 168 CD GLN A 13 -5.284 -3.942 -8.223 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.895 -5.071 -8.525 1.00 1.00 O ATOM 170 NE2 GLN A 13 -5.119 -2.894 -9.022 1.00 1.00 N ATOM 0 H GLN A 13 -2.871 -3.711 -6.863 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.594 -1.473 -6.903 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.486 -4.081 -5.427 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.654 -2.865 -4.949 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.499 -4.598 -6.588 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.764 -2.930 -7.055 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -5.456 -1.975 -8.734 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -4.655 -3.008 -9.923 1.00 1.00 H new ATOM 179 N CYS A 14 -2.623 -1.791 -4.282 1.00 1.00 N ATOM 180 CA CYS A 14 -2.097 -1.071 -3.122 1.00 1.00 C ATOM 181 C CYS A 14 -1.233 0.097 -3.601 1.00 1.00 C ATOM 182 O CYS A 14 -1.071 1.098 -2.893 1.00 1.00 O ATOM 183 CB CYS A 14 -1.296 -1.995 -2.201 1.00 1.00 C ATOM 184 SG CYS A 14 -0.932 -1.281 -0.555 1.00 1.00 S ATOM 0 H CYS A 14 -2.136 -2.661 -4.498 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.936 -0.688 -2.541 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.849 -2.925 -2.067 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.356 -2.251 -2.690 1.00 1.00 H new ATOM 189 N LEU A 15 -0.684 -0.031 -4.809 1.00 1.00 N ATOM 190 CA LEU A 15 0.110 1.040 -5.392 1.00 1.00 C ATOM 191 C LEU A 15 -0.745 2.300 -5.581 1.00 1.00 C ATOM 192 O LEU A 15 -0.238 3.418 -5.482 1.00 1.00 O ATOM 193 CB LEU A 15 0.705 0.603 -6.737 1.00 1.00 C ATOM 194 CG LEU A 15 2.139 0.063 -6.675 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.499 -0.648 -7.973 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.120 1.192 -6.392 1.00 1.00 C ATOM 0 H LEU A 15 -0.776 -0.860 -5.396 1.00 1.00 H new ATOM 0 HA LEU A 15 0.927 1.268 -4.707 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.063 -0.166 -7.167 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.684 1.453 -7.418 1.00 1.00 H new ATOM 0 HG LEU A 15 2.202 -0.659 -5.861 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.520 -1.024 -7.911 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.814 -1.481 -8.134 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.421 0.052 -8.805 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.133 0.792 -6.351 1.00 1.00 H new ATOM 0 HD22 LEU A 15 3.056 1.937 -7.185 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.875 1.656 -5.437 1.00 1.00 H new ATOM 208 N LYS A 16 -2.048 2.123 -5.856 1.00 1.00 N ATOM 209 CA LYS A 16 -2.934 3.271 -6.071 1.00 1.00 C ATOM 210 C LYS A 16 -3.073 4.117 -4.805 1.00 1.00 C ATOM 211 O LYS A 16 -2.840 5.324 -4.844 1.00 1.00 O ATOM 212 CB LYS A 16 -4.311 2.807 -6.569 1.00 1.00 C ATOM 213 CG LYS A 16 -4.573 3.152 -8.034 1.00 1.00 C ATOM 214 CD LYS A 16 -6.061 3.143 -8.357 1.00 1.00 C ATOM 215 CE LYS A 16 -6.317 3.498 -9.814 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.733 3.897 -10.050 1.00 1.00 N ATOM 0 H LYS A 16 -2.501 1.213 -5.933 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.482 3.899 -6.839 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.392 1.728 -6.437 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.085 3.263 -5.952 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.158 4.135 -8.256 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.057 2.436 -8.674 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.475 2.158 -8.143 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.579 3.853 -7.712 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -5.656 4.313 -10.110 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -6.071 2.643 -10.444 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.865 4.131 -11.055 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -8.363 3.111 -9.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -7.961 4.728 -9.468 1.00 1.00 H new ATOM 230 N PRO A 17 -3.454 3.513 -3.664 1.00 1.00 N ATOM 231 CA PRO A 17 -3.550 4.260 -2.400 1.00 1.00 C ATOM 232 C PRO A 17 -2.231 4.970 -2.054 1.00 1.00 C ATOM 233 O PRO A 17 -2.220 6.130 -1.606 1.00 1.00 O ATOM 234 CB PRO A 17 -3.862 3.151 -1.377 1.00 1.00 C ATOM 235 CG PRO A 17 -4.574 2.109 -2.172 1.00 1.00 C ATOM 236 CD PRO A 17 -3.953 2.124 -3.535 1.00 1.00 C ATOM 0 HA PRO A 17 -4.297 5.053 -2.431 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -2.951 2.756 -0.928 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.483 3.524 -0.562 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -4.471 1.128 -1.708 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.641 2.324 -2.228 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.145 1.397 -3.618 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.679 1.883 -4.311 1.00 1.00 H new ATOM 244 N CYS A 18 -1.111 4.302 -2.320 1.00 1.00 N ATOM 245 CA CYS A 18 0.194 4.890 -2.032 1.00 1.00 C ATOM 246 C CYS A 18 0.517 6.021 -3.015 1.00 1.00 C ATOM 247 O CYS A 18 1.312 6.908 -2.705 1.00 1.00 O ATOM 248 CB CYS A 18 1.293 3.819 -2.051 1.00 1.00 C ATOM 249 SG CYS A 18 2.431 3.886 -0.618 1.00 1.00 S ATOM 0 H CYS A 18 -1.080 3.368 -2.728 1.00 1.00 H new ATOM 0 HA CYS A 18 0.155 5.317 -1.030 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.825 2.835 -2.084 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.874 3.926 -2.967 1.00 1.00 H new ATOM 254 N LYS A 19 -0.100 5.992 -4.201 1.00 1.00 N ATOM 255 CA LYS A 19 0.128 7.036 -5.200 1.00 1.00 C ATOM 256 C LYS A 19 -0.302 8.392 -4.652 1.00 1.00 C ATOM 257 O LYS A 19 0.438 9.374 -4.739 1.00 1.00 O ATOM 258 CB LYS A 19 -0.638 6.737 -6.494 1.00 1.00 C ATOM 259 CG LYS A 19 -0.405 7.774 -7.586 1.00 1.00 C ATOM 260 CD LYS A 19 -1.331 7.560 -8.775 1.00 1.00 C ATOM 261 CE LYS A 19 -0.884 8.371 -9.982 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.651 9.642 -10.116 1.00 1.00 N ATOM 0 H LYS A 19 -0.754 5.264 -4.489 1.00 1.00 H new ATOM 0 HA LYS A 19 1.194 7.058 -5.426 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.341 5.756 -6.865 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.704 6.685 -6.273 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.562 8.773 -7.178 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.632 7.725 -7.919 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -1.353 6.502 -9.034 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -2.348 7.843 -8.501 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.179 8.597 -9.894 1.00 1.00 H new ATOM 0 HE3 LYS A 19 -1.009 7.775 -10.886 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.315 10.164 -10.951 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.663 9.427 -10.226 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -1.511 10.223 -9.265 1.00 1.00 H new ATOM 276 N ASP A 20 -1.506 8.439 -4.089 1.00 1.00 N ATOM 277 CA ASP A 20 -2.028 9.669 -3.511 1.00 1.00 C ATOM 278 C ASP A 20 -1.297 10.009 -2.214 1.00 1.00 C ATOM 279 O ASP A 20 -1.320 11.157 -1.767 1.00 1.00 O ATOM 280 CB ASP A 20 -3.533 9.555 -3.256 1.00 1.00 C ATOM 281 CG ASP A 20 -4.272 10.847 -3.564 1.00 1.00 C ATOM 282 OD1 ASP A 20 -4.578 11.089 -4.751 1.00 1.00 O ATOM 283 OD2 ASP A 20 -4.546 11.615 -2.617 1.00 1.00 O ATOM 0 H ASP A 20 -2.136 7.640 -4.022 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.859 10.474 -4.226 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.942 8.751 -3.867 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.703 9.282 -2.215 1.00 1.00 H new ATOM 288 N ALA A 21 -0.642 9.012 -1.605 1.00 1.00 N ATOM 289 CA ALA A 21 0.100 9.252 -0.367 1.00 1.00 C ATOM 290 C ALA A 21 1.451 9.944 -0.621 1.00 1.00 C ATOM 291 O ALA A 21 2.137 10.330 0.327 1.00 1.00 O ATOM 292 CB ALA A 21 0.315 7.941 0.372 1.00 1.00 C ATOM 0 H ALA A 21 -0.612 8.050 -1.943 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.498 9.926 0.246 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.868 8.129 1.292 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.651 7.497 0.613 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.882 7.256 -0.259 1.00 1.00 H new ATOM 298 N GLY A 22 1.834 10.103 -1.891 1.00 1.00 N ATOM 299 CA GLY A 22 3.083 10.785 -2.214 1.00 1.00 C ATOM 300 C GLY A 22 4.340 9.993 -1.889 1.00 1.00 C ATOM 301 O GLY A 22 5.428 10.565 -1.810 1.00 1.00 O ATOM 0 H GLY A 22 1.305 9.774 -2.698 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.086 11.025 -3.277 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.115 11.731 -1.673 1.00 1.00 H new ATOM 305 N MET A 23 4.208 8.683 -1.698 1.00 1.00 N ATOM 306 CA MET A 23 5.362 7.838 -1.382 1.00 1.00 C ATOM 307 C MET A 23 5.647 6.847 -2.514 1.00 1.00 C ATOM 308 O MET A 23 4.933 6.820 -3.516 1.00 1.00 O ATOM 309 CB MET A 23 5.126 7.094 -0.068 1.00 1.00 C ATOM 310 CG MET A 23 5.087 8.009 1.147 1.00 1.00 C ATOM 311 SD MET A 23 6.596 8.983 1.337 1.00 1.00 S ATOM 312 CE MET A 23 5.922 10.565 1.843 1.00 1.00 C ATOM 0 H MET A 23 3.320 8.184 -1.755 1.00 1.00 H new ATOM 0 HA MET A 23 6.235 8.481 -1.272 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.185 6.548 -0.132 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.915 6.354 0.069 1.00 1.00 H new ATOM 0 HG2 MET A 23 4.234 8.682 1.062 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.932 7.409 2.044 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.735 11.274 1.999 1.00 1.00 H new ATOM 0 HE2 MET A 23 5.256 10.942 1.067 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.364 10.443 2.771 1.00 1.00 H new ATOM 322 N ARG A 24 6.699 6.040 -2.356 1.00 1.00 N ATOM 323 CA ARG A 24 7.069 5.057 -3.379 1.00 1.00 C ATOM 324 C ARG A 24 7.189 3.643 -2.789 1.00 1.00 C ATOM 325 O ARG A 24 7.495 3.476 -1.611 1.00 1.00 O ATOM 326 CB ARG A 24 8.401 5.452 -4.035 1.00 1.00 C ATOM 327 CG ARG A 24 8.403 6.840 -4.666 1.00 1.00 C ATOM 328 CD ARG A 24 9.745 7.159 -5.317 1.00 1.00 C ATOM 329 NE ARG A 24 9.823 8.547 -5.779 1.00 1.00 N ATOM 330 CZ ARG A 24 10.889 9.077 -6.388 1.00 1.00 C ATOM 331 NH1 ARG A 24 11.972 8.343 -6.617 1.00 1.00 N ATOM 332 NH2 ARG A 24 10.869 10.348 -6.769 1.00 1.00 N ATOM 0 H ARG A 24 7.306 6.047 -1.536 1.00 1.00 H new ATOM 0 HA ARG A 24 6.277 5.048 -4.128 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.190 5.406 -3.284 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.647 4.717 -4.801 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.612 6.902 -5.413 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.181 7.587 -3.904 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.547 6.971 -4.603 1.00 1.00 H new ATOM 0 HD3 ARG A 24 9.906 6.488 -6.161 1.00 1.00 H new ATOM 0 HE ARG A 24 9.013 9.147 -5.626 1.00 1.00 H new ATOM 0 HH11 ARG A 24 11.996 7.365 -6.328 1.00 1.00 H new ATOM 0 HH12 ARG A 24 12.780 8.757 -7.082 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.041 10.919 -6.597 1.00 1.00 H new ATOM 0 HH22 ARG A 24 11.681 10.754 -7.234 1.00 1.00 H new ATOM 346 N PHE A 25 6.949 2.634 -3.634 1.00 1.00 N ATOM 347 CA PHE A 25 7.045 1.220 -3.235 1.00 1.00 C ATOM 348 C PHE A 25 6.082 0.846 -2.098 1.00 1.00 C ATOM 349 O PHE A 25 5.867 1.620 -1.159 1.00 1.00 O ATOM 350 CB PHE A 25 8.484 0.884 -2.824 1.00 1.00 C ATOM 351 CG PHE A 25 9.516 1.226 -3.866 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.937 0.275 -4.785 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.070 2.496 -3.924 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.890 0.585 -5.739 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.023 2.812 -4.876 1.00 1.00 C ATOM 356 CZ PHE A 25 11.433 1.855 -5.784 1.00 1.00 C ATOM 0 H PHE A 25 6.684 2.770 -4.609 1.00 1.00 H new ATOM 0 HA PHE A 25 6.754 0.632 -4.106 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.722 1.417 -1.904 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.548 -0.181 -2.601 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.516 -0.719 -4.755 1.00 1.00 H new ATOM 0 HD2 PHE A 25 9.753 3.248 -3.217 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.209 -0.165 -6.448 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.446 3.805 -4.909 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.177 2.099 -6.528 1.00 1.00 H new ATOM 460 N LYS A 32 -5.155 -5.818 4.312 1.00 1.00 N ATOM 461 CA LYS A 32 -4.429 -4.585 4.658 1.00 1.00 C ATOM 462 C LYS A 32 -3.400 -4.195 3.583 1.00 1.00 C ATOM 463 O LYS A 32 -3.015 -5.019 2.752 1.00 1.00 O ATOM 464 CB LYS A 32 -3.747 -4.734 6.025 1.00 1.00 C ATOM 465 CG LYS A 32 -4.518 -4.081 7.165 1.00 1.00 C ATOM 466 CD LYS A 32 -4.397 -4.883 8.454 1.00 1.00 C ATOM 467 CE LYS A 32 -5.532 -4.568 9.417 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.829 -5.712 10.326 1.00 1.00 N ATOM 0 HA LYS A 32 -5.162 -3.780 4.709 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.619 -5.794 6.244 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.750 -4.296 5.974 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.142 -3.071 7.328 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.569 -3.990 6.889 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.400 -5.948 8.222 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.442 -4.664 8.932 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.271 -3.692 10.011 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.428 -4.314 8.850 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.608 -5.454 10.965 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -6.104 -6.541 9.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.983 -5.939 10.886 1.00 1.00 H new ATOM 482 N CYS A 33 -2.962 -2.929 3.612 1.00 1.00 N ATOM 483 CA CYS A 33 -1.980 -2.410 2.646 1.00 1.00 C ATOM 484 C CYS A 33 -0.623 -2.160 3.321 1.00 1.00 C ATOM 485 O CYS A 33 -0.548 -1.993 4.538 1.00 1.00 O ATOM 486 CB CYS A 33 -2.438 -1.054 2.105 1.00 1.00 C ATOM 487 SG CYS A 33 -2.758 -1.022 0.304 1.00 1.00 S ATOM 0 H CYS A 33 -3.273 -2.241 4.297 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.891 -3.153 1.854 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.347 -0.757 2.628 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.678 -0.309 2.339 1.00 1.00 H new ATOM 492 N HIS A 34 0.441 -2.140 2.520 1.00 1.00 N ATOM 493 CA HIS A 34 1.779 -1.844 3.028 1.00 1.00 C ATOM 494 C HIS A 34 2.424 -0.705 2.219 1.00 1.00 C ATOM 495 O HIS A 34 2.558 -0.814 1.001 1.00 1.00 O ATOM 496 CB HIS A 34 2.658 -3.101 2.980 1.00 1.00 C ATOM 497 CG HIS A 34 3.180 -3.523 4.321 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.524 -3.559 4.631 1.00 1.00 N ATOM 499 CD2 HIS A 34 2.531 -3.933 5.439 1.00 1.00 C ATOM 500 CE1 HIS A 34 4.680 -3.972 5.875 1.00 1.00 C ATOM 501 NE2 HIS A 34 3.487 -4.205 6.388 1.00 1.00 N ATOM 0 H HIS A 34 0.402 -2.325 1.518 1.00 1.00 H new ATOM 0 HA HIS A 34 1.691 -1.521 4.065 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.082 -3.920 2.550 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.501 -2.919 2.313 1.00 1.00 H new ATOM 0 HD2 HIS A 34 1.462 -4.028 5.561 1.00 1.00 H new ATOM 0 HE1 HIS A 34 5.623 -4.098 6.386 1.00 1.00 H new ATOM 0 HE2 HIS A 34 3.304 -4.534 7.336 1.00 1.00 H new ATOM 509 N CYS A 35 2.825 0.384 2.887 1.00 1.00 N ATOM 510 CA CYS A 35 3.485 1.502 2.196 1.00 1.00 C ATOM 511 C CYS A 35 4.856 1.771 2.827 1.00 1.00 C ATOM 512 O CYS A 35 5.007 1.650 4.043 1.00 1.00 O ATOM 513 CB CYS A 35 2.650 2.786 2.234 1.00 1.00 C ATOM 514 SG CYS A 35 1.433 2.924 0.873 1.00 1.00 S ATOM 0 H CYS A 35 2.707 0.516 3.892 1.00 1.00 H new ATOM 0 HA CYS A 35 3.600 1.210 1.152 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.122 2.836 3.186 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.321 3.644 2.196 1.00 1.00 H new ATOM 519 N THR A 36 5.862 2.132 2.021 1.00 1.00 N ATOM 520 CA THR A 36 7.195 2.410 2.572 1.00 1.00 C ATOM 521 C THR A 36 7.678 3.828 2.225 1.00 1.00 C ATOM 522 O THR A 36 8.064 4.091 1.086 1.00 1.00 O ATOM 523 CB THR A 36 8.239 1.395 2.065 1.00 1.00 C ATOM 524 OG1 THR A 36 9.559 1.832 2.412 1.00 1.00 O ATOM 525 CG2 THR A 36 8.138 1.219 0.559 1.00 1.00 C ATOM 0 H THR A 36 5.784 2.237 1.009 1.00 1.00 H new ATOM 0 HA THR A 36 7.097 2.323 3.654 1.00 1.00 H new ATOM 0 HB THR A 36 8.038 0.435 2.541 1.00 1.00 H new ATOM 0 HG1 THR A 36 10.215 1.181 2.087 1.00 1.00 H new ATOM 0 HG21 THR A 36 8.885 0.498 0.226 1.00 1.00 H new ATOM 0 HG22 THR A 36 7.143 0.856 0.301 1.00 1.00 H new ATOM 0 HG23 THR A 36 8.314 2.176 0.068 1.00 1.00 H new ATOM 533 N PRO A 37 7.668 4.765 3.205 1.00 1.00 N ATOM 534 CA PRO A 37 8.116 6.147 2.986 1.00 1.00 C ATOM 535 C PRO A 37 9.646 6.274 2.925 1.00 1.00 C ATOM 536 O PRO A 37 10.362 5.450 3.494 1.00 1.00 O ATOM 537 CB PRO A 37 7.564 6.890 4.198 1.00 1.00 C ATOM 538 CG PRO A 37 7.538 5.867 5.277 1.00 1.00 C ATOM 539 CD PRO A 37 7.218 4.559 4.602 1.00 1.00 C ATOM 0 HA PRO A 37 7.768 6.539 2.030 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.196 7.736 4.467 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.568 7.286 4.002 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.498 5.817 5.790 1.00 1.00 H new ATOM 0 HG3 PRO A 37 6.788 6.112 6.029 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.742 3.727 5.073 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.153 4.334 4.650 1.00 1.00 H new