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 -31:sc= 0.0163 USER MOD Single : A 9 HIS : no HD1:sc= -0.534 X(o=-0.53,f=-0.53) USER MOD Single : A 12 THR OG1 : rot 142:sc= 1.1 USER MOD Single : A 13 GLN : amide:sc= -0.0142 K(o=-0.014,f=-2.8!) USER MOD Single : A 14 ASN : amide:sc= -0.383 K(o=-0.38,f=-1.5) USER MOD Single : A 18 LYS NZ :NH3+ 132:sc= -0.299 (180deg=-1.5!) USER MOD Single : A 21 ASN : amide:sc= -0.471 K(o=-0.47,f=-8.3!) USER MOD Single : A 23 LYS NZ :NH3+ -164:sc= 1.01 (180deg=0.864) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.499 -7.965 -1.157 1.00 0.00 N ATOM 12 CA THR A 2 -7.066 -8.094 -1.171 1.00 0.00 C ATOM 13 C THR A 2 -6.389 -6.792 -0.870 1.00 0.00 C ATOM 14 O THR A 2 -7.027 -5.808 -0.472 1.00 0.00 O ATOM 15 CB THR A 2 -6.545 -8.604 -2.553 1.00 0.00 C ATOM 16 OG1 THR A 2 -6.886 -7.690 -3.595 1.00 0.00 O ATOM 17 CG2 THR A 2 -7.164 -9.976 -2.865 1.00 0.00 C ATOM 0 HA THR A 2 -6.824 -8.821 -0.396 1.00 0.00 H new ATOM 0 HB THR A 2 -5.459 -8.687 -2.499 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.731 -7.244 -3.376 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.799 -10.329 -3.829 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.883 -10.687 -2.088 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.250 -9.886 -2.899 1.00 0.00 H new ATOM 25 N CYS A 3 -5.044 -6.694 -1.061 1.00 0.00 N ATOM 26 CA CYS A 3 -4.422 -5.457 -1.022 1.00 0.00 C ATOM 27 C CYS A 3 -4.674 -4.877 -2.398 1.00 0.00 C ATOM 28 O CYS A 3 -3.780 -4.816 -3.246 1.00 0.00 O ATOM 29 CB CYS A 3 -2.931 -5.675 -0.609 1.00 0.00 C ATOM 30 SG CYS A 3 -2.144 -6.978 -1.582 1.00 0.00 S ATOM 0 H CYS A 3 -4.424 -7.484 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.793 -4.745 -0.285 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.379 -4.744 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.882 -5.932 0.449 1.00 0.00 H new ATOM 35 N GLU A 4 -5.966 -4.383 -2.668 1.00 0.00 N ATOM 36 CA GLU A 4 -6.264 -3.598 -3.827 1.00 0.00 C ATOM 37 C GLU A 4 -6.348 -2.196 -3.367 1.00 0.00 C ATOM 38 O GLU A 4 -5.950 -1.289 -4.101 1.00 0.00 O ATOM 39 CB GLU A 4 -7.686 -3.966 -4.310 1.00 0.00 C ATOM 40 CG GLU A 4 -8.241 -2.976 -5.381 1.00 0.00 C ATOM 41 CD GLU A 4 -7.446 -2.884 -6.658 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.350 -3.698 -6.895 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.788 -2.064 -7.516 1.00 0.00 O ATOM 0 H GLU A 4 -6.770 -4.549 -2.062 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.521 -3.755 -4.609 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.673 -4.973 -4.726 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.361 -3.983 -3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.260 -3.272 -5.629 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.297 -1.982 -4.937 1.00 0.00 H new ATOM 50 N ASP A 5 -6.865 -1.880 -2.121 1.00 0.00 N ATOM 51 CA ASP A 5 -6.944 -0.495 -1.765 1.00 0.00 C ATOM 52 C ASP A 5 -5.590 -0.101 -1.378 1.00 0.00 C ATOM 53 O ASP A 5 -5.043 0.772 -2.043 1.00 0.00 O ATOM 54 CB ASP A 5 -7.941 -0.285 -0.600 1.00 0.00 C ATOM 55 CG ASP A 5 -7.979 1.188 -0.169 1.00 0.00 C ATOM 56 OD1 ASP A 5 -6.964 1.899 -0.186 1.00 0.00 O ATOM 57 OD2 ASP A 5 -9.177 1.749 0.255 1.00 0.00 O ATOM 0 H ASP A 5 -7.199 -2.546 -1.424 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.308 0.111 -2.595 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -8.937 -0.604 -0.907 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.653 -0.908 0.247 1.00 0.00 H new ATOM 62 N CYS A 6 -4.947 -0.733 -0.301 1.00 0.00 N ATOM 63 CA CYS A 6 -3.617 -0.366 0.152 1.00 0.00 C ATOM 64 C CYS A 6 -2.699 0.096 -0.928 1.00 0.00 C ATOM 65 O CYS A 6 -2.108 1.147 -0.682 1.00 0.00 O ATOM 66 CB CYS A 6 -3.080 -1.529 0.895 1.00 0.00 C ATOM 67 SG CYS A 6 -4.240 -1.772 2.220 1.00 0.00 S ATOM 0 H CYS A 6 -5.369 -1.491 0.235 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.692 0.511 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.012 -2.411 0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.078 -1.331 1.274 1.00 0.00 H new ATOM 72 N PRO A 7 -2.562 -0.504 -2.240 1.00 0.00 N ATOM 73 CA PRO A 7 -2.031 0.190 -3.407 1.00 0.00 C ATOM 74 C PRO A 7 -2.178 1.706 -3.446 1.00 0.00 C ATOM 75 O PRO A 7 -1.472 2.377 -4.207 1.00 0.00 O ATOM 76 CB PRO A 7 -2.772 -0.524 -4.523 1.00 0.00 C ATOM 77 CG PRO A 7 -2.509 -1.952 -4.059 1.00 0.00 C ATOM 78 CD PRO A 7 -2.951 -1.847 -2.571 1.00 0.00 C ATOM 0 HA PRO A 7 -0.943 0.134 -3.452 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.833 -0.275 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.362 -0.314 -5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.094 -2.684 -4.616 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.462 -2.236 -4.162 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.023 -2.003 -2.452 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.450 -2.584 -1.943 1.00 0.00 H new ATOM 86 N GLU A 8 -3.070 2.332 -2.603 1.00 0.00 N ATOM 87 CA GLU A 8 -3.220 3.705 -2.548 1.00 0.00 C ATOM 88 C GLU A 8 -2.806 4.187 -1.183 1.00 0.00 C ATOM 89 O GLU A 8 -2.264 5.287 -1.043 1.00 0.00 O ATOM 90 CB GLU A 8 -4.736 3.882 -2.600 1.00 0.00 C ATOM 91 CG GLU A 8 -5.117 5.344 -2.445 1.00 0.00 C ATOM 92 CD GLU A 8 -6.604 5.418 -2.363 1.00 0.00 C ATOM 93 OE1 GLU A 8 -7.279 4.382 -2.395 1.00 0.00 O ATOM 94 OE2 GLU A 8 -7.228 6.650 -2.243 1.00 0.00 O ATOM 0 H GLU A 8 -3.681 1.827 -1.962 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.654 4.223 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.118 3.501 -3.547 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -5.202 3.295 -1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.663 5.765 -1.548 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.751 5.926 -3.291 1.00 0.00 H new ATOM 101 N HIS A 9 -3.070 3.392 -0.071 1.00 0.00 N ATOM 102 CA HIS A 9 -2.978 3.920 1.255 1.00 0.00 C ATOM 103 C HIS A 9 -1.554 4.259 1.654 1.00 0.00 C ATOM 104 O HIS A 9 -1.344 4.825 2.739 1.00 0.00 O ATOM 105 CB HIS A 9 -3.547 2.907 2.295 1.00 0.00 C ATOM 106 CG HIS A 9 -3.578 3.516 3.681 1.00 0.00 C ATOM 107 ND1 HIS A 9 -4.155 4.718 4.015 1.00 0.00 N ATOM 108 CD2 HIS A 9 -3.044 2.992 4.780 1.00 0.00 C ATOM 109 CE1 HIS A 9 -3.956 4.946 5.376 1.00 0.00 C ATOM 110 NE2 HIS A 9 -3.303 3.937 5.815 1.00 0.00 N ATOM 0 H HIS A 9 -3.339 2.409 -0.120 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.566 4.838 1.252 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.553 2.606 2.003 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.935 2.005 2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.524 2.050 4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -4.287 5.802 5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.005 3.823 6.784 1.00 0.00 H new ATOM 119 N CYS A 10 -0.468 3.930 0.860 1.00 0.00 N ATOM 120 CA CYS A 10 0.827 4.283 1.334 1.00 0.00 C ATOM 121 C CYS A 10 1.352 5.368 0.473 1.00 0.00 C ATOM 122 O CYS A 10 2.411 5.952 0.752 1.00 0.00 O ATOM 123 CB CYS A 10 1.790 3.086 1.356 1.00 0.00 C ATOM 124 SG CYS A 10 3.388 3.634 2.017 1.00 0.00 S ATOM 0 H CYS A 10 -0.506 3.454 -0.041 1.00 0.00 H new ATOM 0 HA CYS A 10 0.745 4.621 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.382 2.284 1.972 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.915 2.684 0.351 1.00 0.00 H new ATOM 129 N ALA A 11 0.570 5.787 -0.594 1.00 0.00 N ATOM 130 CA ALA A 11 0.922 6.952 -1.325 1.00 0.00 C ATOM 131 C ALA A 11 0.631 8.091 -0.441 1.00 0.00 C ATOM 132 O ALA A 11 1.095 9.211 -0.670 1.00 0.00 O ATOM 133 CB ALA A 11 0.082 7.071 -2.608 1.00 0.00 C ATOM 0 H ALA A 11 -0.274 5.313 -0.916 1.00 0.00 H new ATOM 0 HA ALA A 11 1.970 6.919 -1.623 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.371 7.972 -3.150 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.254 6.198 -3.238 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.975 7.128 -2.347 1.00 0.00 H new ATOM 139 N THR A 12 -0.153 7.831 0.665 1.00 0.00 N ATOM 140 CA THR A 12 -0.395 8.779 1.656 1.00 0.00 C ATOM 141 C THR A 12 0.891 9.418 2.141 1.00 0.00 C ATOM 142 O THR A 12 0.898 10.599 2.500 1.00 0.00 O ATOM 143 CB THR A 12 -1.003 7.940 2.773 1.00 0.00 C ATOM 144 OG1 THR A 12 -2.177 7.282 2.275 1.00 0.00 O ATOM 145 CG2 THR A 12 -1.360 8.822 3.980 1.00 0.00 C ATOM 0 H THR A 12 -0.607 6.933 0.833 1.00 0.00 H new ATOM 0 HA THR A 12 -1.025 9.598 1.310 1.00 0.00 H new ATOM 0 HB THR A 12 -0.276 7.197 3.102 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.228 6.377 2.647 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.793 8.204 4.767 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.459 9.308 4.355 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.082 9.580 3.676 1.00 0.00 H new ATOM 153 N GLN A 13 2.069 8.664 2.196 1.00 0.00 N ATOM 154 CA GLN A 13 3.273 9.252 2.709 1.00 0.00 C ATOM 155 C GLN A 13 4.364 9.080 1.729 1.00 0.00 C ATOM 156 O GLN A 13 5.068 10.039 1.404 1.00 0.00 O ATOM 157 CB GLN A 13 3.760 8.363 3.883 1.00 0.00 C ATOM 158 CG GLN A 13 2.889 8.420 5.144 1.00 0.00 C ATOM 159 CD GLN A 13 3.186 9.698 5.888 1.00 0.00 C ATOM 160 OE1 GLN A 13 3.886 10.575 5.369 1.00 0.00 O ATOM 161 NE2 GLN A 13 2.720 9.868 7.193 1.00 0.00 N ATOM 0 H GLN A 13 2.154 7.694 1.892 1.00 0.00 H new ATOM 0 HA GLN A 13 3.071 10.293 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.809 7.330 3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.775 8.660 4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.834 8.378 4.875 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.091 7.558 5.780 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.142 9.148 7.626 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.957 10.713 7.713 1.00 0.00 H new ATOM 170 N ASN A 14 4.671 7.823 1.284 1.00 0.00 N ATOM 171 CA ASN A 14 5.942 7.595 0.704 1.00 0.00 C ATOM 172 C ASN A 14 5.801 7.022 -0.642 1.00 0.00 C ATOM 173 O ASN A 14 6.659 7.237 -1.507 1.00 0.00 O ATOM 174 CB ASN A 14 6.550 6.448 1.582 1.00 0.00 C ATOM 175 CG ASN A 14 7.908 5.965 1.096 1.00 0.00 C ATOM 176 OD1 ASN A 14 8.531 6.582 0.228 1.00 0.00 O ATOM 177 ND2 ASN A 14 8.460 4.788 1.635 1.00 0.00 N ATOM 0 H ASN A 14 4.054 7.012 1.332 1.00 0.00 H new ATOM 0 HA ASN A 14 6.523 8.516 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.645 6.799 2.609 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.858 5.606 1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.366 4.453 1.308 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.954 4.270 2.353 1.00 0.00 H new ATOM 184 N ALA A 15 4.791 6.156 -0.896 1.00 0.00 N ATOM 185 CA ALA A 15 5.040 5.153 -1.817 1.00 0.00 C ATOM 186 C ALA A 15 3.884 4.838 -2.698 1.00 0.00 C ATOM 187 O ALA A 15 3.011 5.679 -2.914 1.00 0.00 O ATOM 188 CB ALA A 15 5.380 3.938 -0.969 1.00 0.00 C ATOM 0 H ALA A 15 3.862 6.170 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 15 5.832 5.463 -2.498 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.593 3.089 -1.619 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.255 4.155 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.536 3.697 -0.323 1.00 0.00 H new ATOM 194 N ARG A 16 3.792 3.586 -3.254 1.00 0.00 N ATOM 195 CA ARG A 16 2.629 3.149 -3.883 1.00 0.00 C ATOM 196 C ARG A 16 2.329 2.010 -2.984 1.00 0.00 C ATOM 197 O ARG A 16 2.729 2.184 -1.822 1.00 0.00 O ATOM 198 CB ARG A 16 2.886 2.848 -5.355 1.00 0.00 C ATOM 199 CG ARG A 16 1.644 2.482 -6.149 1.00 0.00 C ATOM 200 CD ARG A 16 2.101 2.560 -7.625 1.00 0.00 C ATOM 201 NE ARG A 16 1.023 2.528 -8.599 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.135 3.384 -8.532 1.00 0.00 C ATOM 203 NH1 ARG A 16 -0.331 4.360 -7.508 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.115 3.260 -9.538 1.00 0.00 N ATOM 0 H ARG A 16 4.549 2.903 -3.247 1.00 0.00 H new ATOM 0 HA ARG A 16 1.787 3.834 -3.980 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.352 3.719 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.602 2.029 -5.426 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.288 1.484 -5.894 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.825 3.173 -5.949 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.672 3.478 -7.766 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.778 1.729 -7.826 1.00 0.00 H new ATOM 0 HE ARG A 16 1.089 1.865 -9.371 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.369 4.478 -6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -1.170 4.939 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -0.994 2.578 -10.287 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.945 3.852 -9.517 1.00 0.00 H new ATOM 218 N ALA A 17 1.771 0.747 -3.291 1.00 0.00 N ATOM 219 CA ALA A 17 1.633 -0.091 -2.140 1.00 0.00 C ATOM 220 C ALA A 17 1.419 -1.590 -2.266 1.00 0.00 C ATOM 221 O ALA A 17 1.042 -2.093 -3.329 1.00 0.00 O ATOM 222 CB ALA A 17 0.544 0.510 -1.335 1.00 0.00 C ATOM 0 H ALA A 17 1.472 0.387 -4.197 1.00 0.00 H new ATOM 0 HA ALA A 17 2.630 -0.097 -1.700 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.386 -0.085 -0.435 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.818 1.527 -1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.374 0.531 -1.922 1.00 0.00 H new ATOM 228 N LYS A 18 1.759 -2.381 -1.118 1.00 0.00 N ATOM 229 CA LYS A 18 1.801 -3.830 -1.086 1.00 0.00 C ATOM 230 C LYS A 18 0.852 -4.377 -0.024 1.00 0.00 C ATOM 231 O LYS A 18 -0.244 -3.839 0.186 1.00 0.00 O ATOM 232 CB LYS A 18 3.177 -4.357 -0.599 1.00 0.00 C ATOM 233 CG LYS A 18 4.371 -4.239 -1.519 1.00 0.00 C ATOM 234 CD LYS A 18 4.230 -5.275 -2.640 1.00 0.00 C ATOM 235 CE LYS A 18 5.615 -5.506 -3.267 1.00 0.00 C ATOM 236 NZ LYS A 18 6.511 -6.076 -2.231 1.00 0.00 N ATOM 0 H LYS A 18 2.001 -1.960 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 18 1.558 -4.140 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.421 -3.835 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.057 -5.411 -0.349 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.428 -3.234 -1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.294 -4.406 -0.964 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.833 -6.210 -2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.526 -4.923 -3.395 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.538 -6.185 -4.116 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.021 -4.568 -3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.010 -6.901 -2.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.204 -5.358 -1.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.947 -6.369 -1.407 1.00 0.00 H new ATOM 250 N CYS A 19 1.230 -5.559 0.713 1.00 0.00 N ATOM 251 CA CYS A 19 0.350 -6.252 1.513 1.00 0.00 C ATOM 252 C CYS A 19 1.094 -6.399 2.854 1.00 0.00 C ATOM 253 O CYS A 19 2.307 -6.612 2.809 1.00 0.00 O ATOM 254 CB CYS A 19 0.273 -7.618 0.778 1.00 0.00 C ATOM 255 SG CYS A 19 -0.145 -7.381 -1.020 1.00 0.00 S ATOM 0 H CYS A 19 2.169 -5.957 0.691 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.636 -5.819 1.682 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.226 -8.139 0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.480 -8.248 1.251 1.00 0.00 H new ATOM 260 N ASP A 20 0.491 -6.183 4.106 1.00 0.00 N ATOM 261 CA ASP A 20 1.312 -6.084 5.322 1.00 0.00 C ATOM 262 C ASP A 20 1.117 -7.389 6.018 1.00 0.00 C ATOM 263 O ASP A 20 0.922 -8.371 5.299 1.00 0.00 O ATOM 264 CB ASP A 20 0.882 -4.843 6.157 1.00 0.00 C ATOM 265 CG ASP A 20 1.636 -4.504 7.424 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.673 -5.301 7.889 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.314 -3.472 8.049 1.00 0.00 O ATOM 0 H ASP A 20 -0.513 -6.084 4.255 1.00 0.00 H new ATOM 0 HA ASP A 20 2.373 -5.925 5.128 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.935 -3.973 5.502 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.166 -4.976 6.426 1.00 0.00 H new ATOM 272 N ASN A 21 1.107 -7.568 7.407 1.00 0.00 N ATOM 273 CA ASN A 21 0.852 -8.886 7.881 1.00 0.00 C ATOM 274 C ASN A 21 -0.580 -9.160 7.592 1.00 0.00 C ATOM 275 O ASN A 21 -0.922 -10.248 7.124 1.00 0.00 O ATOM 276 CB ASN A 21 1.104 -9.041 9.409 1.00 0.00 C ATOM 277 CG ASN A 21 0.262 -8.106 10.250 1.00 0.00 C ATOM 278 OD1 ASN A 21 -0.216 -7.067 9.766 1.00 0.00 O ATOM 279 ND2 ASN A 21 0.017 -8.434 11.592 1.00 0.00 N ATOM 0 H ASN A 21 1.264 -6.848 8.113 1.00 0.00 H new ATOM 0 HA ASN A 21 1.528 -9.584 7.387 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.896 -10.070 9.702 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.158 -8.857 9.617 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.554 -7.819 12.171 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.410 -9.288 11.988 1.00 0.00 H new ATOM 286 N ASP A 22 -1.521 -8.165 7.813 1.00 0.00 N ATOM 287 CA ASP A 22 -2.886 -8.368 7.468 1.00 0.00 C ATOM 288 C ASP A 22 -3.406 -7.074 6.964 1.00 0.00 C ATOM 289 O ASP A 22 -4.352 -7.022 6.173 1.00 0.00 O ATOM 290 CB ASP A 22 -3.742 -8.617 8.751 1.00 0.00 C ATOM 291 CG ASP A 22 -3.433 -9.886 9.511 1.00 0.00 C ATOM 292 OD1 ASP A 22 -2.550 -10.663 9.135 1.00 0.00 O ATOM 293 OD2 ASP A 22 -4.165 -10.186 10.658 1.00 0.00 O ATOM 0 H ASP A 22 -1.313 -7.254 8.221 1.00 0.00 H new ATOM 0 HA ASP A 22 -2.945 -9.199 6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -3.608 -7.771 9.425 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.794 -8.634 8.466 1.00 0.00 H new ATOM 298 N LYS A 23 -2.832 -5.915 7.450 1.00 0.00 N ATOM 299 CA LYS A 23 -3.413 -4.640 7.190 1.00 0.00 C ATOM 300 C LYS A 23 -2.415 -3.896 6.294 1.00 0.00 C ATOM 301 O LYS A 23 -1.531 -3.134 6.712 1.00 0.00 O ATOM 302 CB LYS A 23 -3.800 -4.026 8.608 1.00 0.00 C ATOM 303 CG LYS A 23 -2.732 -4.111 9.774 1.00 0.00 C ATOM 304 CD LYS A 23 -1.431 -3.398 9.500 1.00 0.00 C ATOM 305 CE LYS A 23 -1.671 -1.900 9.336 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.563 -1.396 8.536 1.00 0.00 N ATOM 0 H LYS A 23 -1.980 -5.888 8.011 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.348 -4.612 6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.049 -2.975 8.460 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.708 -4.523 8.950 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.172 -3.696 10.681 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.518 -5.161 9.975 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.733 -3.574 10.319 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.971 -3.800 8.597 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.625 -1.710 8.843 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.709 -1.403 10.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.520 -0.360 8.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.328 -1.807 8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.705 -1.661 7.540 1.00 0.00 H new ATOM 320 N CYS A 24 -2.543 -4.182 4.967 1.00 0.00 N ATOM 321 CA CYS A 24 -1.648 -3.811 3.911 1.00 0.00 C ATOM 322 C CYS A 24 -1.025 -2.392 3.895 1.00 0.00 C ATOM 323 O CYS A 24 -1.486 -1.479 4.598 1.00 0.00 O ATOM 324 CB CYS A 24 -2.423 -4.281 2.683 1.00 0.00 C ATOM 325 SG CYS A 24 -4.136 -3.735 2.658 1.00 0.00 S ATOM 0 H CYS A 24 -3.339 -4.715 4.618 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.669 -4.279 4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.922 -3.917 1.786 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.397 -5.370 2.643 1.00 0.00 H new ATOM 330 N VAL A 25 0.227 -2.213 3.134 1.00 0.00 N ATOM 331 CA VAL A 25 1.084 -1.025 3.284 1.00 0.00 C ATOM 332 C VAL A 25 1.910 -0.798 1.956 1.00 0.00 C ATOM 333 O VAL A 25 1.234 -0.712 0.955 1.00 0.00 O ATOM 334 CB VAL A 25 1.946 -1.140 4.560 1.00 0.00 C ATOM 335 CG1 VAL A 25 2.910 -2.333 4.447 1.00 0.00 C ATOM 336 CG2 VAL A 25 2.745 0.153 4.784 1.00 0.00 C ATOM 0 H VAL A 25 0.578 -2.894 2.460 1.00 0.00 H new ATOM 0 HA VAL A 25 0.478 -0.130 3.425 1.00 0.00 H new ATOM 0 HB VAL A 25 1.282 -1.298 5.410 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.511 -2.402 5.353 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.338 -3.252 4.320 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.565 -2.192 3.587 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.348 0.056 5.687 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.398 0.330 3.929 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.057 0.991 4.895 1.00 0.00 H new ATOM 346 N CYS A 26 3.384 -0.631 1.816 1.00 0.00 N ATOM 347 CA CYS A 26 3.990 0.176 0.667 1.00 0.00 C ATOM 348 C CYS A 26 4.732 -0.559 -0.528 1.00 0.00 C ATOM 349 O CYS A 26 5.250 -1.672 -0.373 1.00 0.00 O ATOM 350 CB CYS A 26 5.137 0.984 1.297 1.00 0.00 C ATOM 351 SG CYS A 26 4.573 2.037 2.656 1.00 0.00 S ATOM 0 H CYS A 26 4.068 -1.032 2.458 1.00 0.00 H new ATOM 0 HA CYS A 26 3.121 0.671 0.233 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.901 0.299 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.605 1.603 0.532 1.00 0.00 H new ATOM 356 N GLU A 27 4.828 0.157 -1.820 1.00 0.00 N ATOM 357 CA GLU A 27 5.669 -0.232 -3.022 1.00 0.00 C ATOM 358 C GLU A 27 6.352 1.046 -3.447 1.00 0.00 C ATOM 359 O GLU A 27 6.042 2.047 -2.830 1.00 0.00 O ATOM 360 CB GLU A 27 4.823 -0.577 -4.288 1.00 0.00 C ATOM 361 CG GLU A 27 4.132 -1.905 -4.217 1.00 0.00 C ATOM 362 CD GLU A 27 3.311 -2.094 -5.454 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.080 -1.016 -6.309 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.836 -3.207 -5.709 1.00 0.00 O ATOM 0 H GLU A 27 4.298 1.012 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 27 6.289 -1.081 -2.733 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.075 0.202 -4.436 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.474 -0.564 -5.162 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.865 -2.706 -4.126 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.497 -1.952 -3.333 1.00 0.00 H new ATOM 371 N PRO A 28 7.262 1.218 -4.525 1.00 0.00 N ATOM 372 CA PRO A 28 7.668 2.527 -4.915 1.00 0.00 C ATOM 373 C PRO A 28 6.641 3.099 -5.868 1.00 0.00 C ATOM 374 O PRO A 28 5.793 2.369 -6.395 1.00 0.00 O ATOM 375 CB PRO A 28 8.979 2.224 -5.655 1.00 0.00 C ATOM 376 CG PRO A 28 8.539 1.020 -6.475 1.00 0.00 C ATOM 377 CD PRO A 28 7.882 0.169 -5.342 1.00 0.00 C ATOM 0 HA PRO A 28 7.775 3.244 -4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.309 3.056 -6.278 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.798 1.990 -4.975 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.835 1.284 -7.264 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.375 0.509 -6.952 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.149 -0.538 -5.730 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.617 -0.409 -4.782 1.00 0.00 H new ATOM 385 N LYS A 29 6.640 4.468 -6.101 1.00 0.00 N ATOM 386 CA LYS A 29 5.658 5.093 -6.947 1.00 0.00 C ATOM 387 C LYS A 29 5.977 4.784 -8.378 1.00 0.00 C ATOM 388 O LYS A 29 5.245 4.027 -9.020 1.00 0.00 O ATOM 389 CB LYS A 29 5.743 6.618 -6.682 1.00 0.00 C ATOM 390 CG LYS A 29 7.159 7.130 -7.054 1.00 0.00 C ATOM 391 CD LYS A 29 7.449 8.498 -6.391 1.00 0.00 C ATOM 392 CE LYS A 29 6.437 9.581 -6.793 1.00 0.00 C ATOM 393 NZ LYS A 29 6.785 10.814 -6.066 1.00 0.00 N ATOM 0 H LYS A 29 7.320 5.113 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 29 4.652 4.730 -6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.989 7.142 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 29 5.533 6.828 -5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.907 6.403 -6.737 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.243 7.222 -8.137 1.00 0.00 H new ATOM 0 HD2 LYS A 29 7.438 8.381 -5.307 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.452 8.824 -6.666 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.466 9.751 -7.869 1.00 0.00 H new ATOM 0 HE3 LYS A 29 5.423 9.266 -6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.114 11.567 -6.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.738 10.638 -5.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.749 11.108 -6.323 1.00 0.00 H new