USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -119:sc= 0.114 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -80:sc= 0.11 USER MOD Single : A 12 THR OG1 : rot 180:sc=0.000756 USER MOD Single : A 15 SER OG : rot -64:sc= -0.635! USER MOD Single : A 17 SER OG : rot 95:sc= -8.75! USER MOD Single : A 23 SER OG : rot 41:sc= -0.878! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.072 -13.520 5.873 1.00 0.00 N ATOM 2 CA ALA A 1 -1.514 -12.510 4.931 1.00 0.00 C ATOM 3 C ALA A 1 -1.227 -11.217 5.687 1.00 0.00 C ATOM 4 O ALA A 1 -1.668 -11.041 6.822 1.00 0.00 O ATOM 5 CB ALA A 1 -2.525 -12.246 3.813 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.441 -14.346 5.910 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.152 -13.103 6.822 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.013 -13.817 5.546 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.587 -12.884 4.496 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.119 -11.507 3.122 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.724 -13.173 3.276 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.453 -11.869 4.243 1.00 0.00 H new ATOM 13 N THR A 2 -0.487 -10.314 5.051 1.00 0.00 N ATOM 14 CA THR A 2 -0.151 -9.041 5.670 1.00 0.00 C ATOM 15 C THR A 2 -0.666 -7.885 4.827 1.00 0.00 C ATOM 16 O THR A 2 -0.150 -7.613 3.747 1.00 0.00 O ATOM 17 CB THR A 2 1.369 -8.924 5.826 1.00 0.00 C ATOM 18 OG1 THR A 2 1.825 -9.870 6.784 1.00 0.00 O ATOM 19 CG2 THR A 2 1.731 -7.511 6.285 1.00 0.00 C ATOM 0 H THR A 2 -0.111 -10.441 4.111 1.00 0.00 H new ATOM 0 HA THR A 2 -0.623 -8.998 6.652 1.00 0.00 H new ATOM 0 HB THR A 2 1.847 -9.124 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.797 -9.795 6.881 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.812 -7.430 6.395 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.387 -6.789 5.545 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.252 -7.306 7.242 1.00 0.00 H new ATOM 27 N CYS A 3 -1.682 -7.203 5.337 1.00 0.00 N ATOM 28 CA CYS A 3 -2.264 -6.068 4.634 1.00 0.00 C ATOM 29 C CYS A 3 -1.524 -4.779 4.978 1.00 0.00 C ATOM 30 O CYS A 3 -1.220 -4.516 6.143 1.00 0.00 O ATOM 31 CB CYS A 3 -3.738 -5.918 5.016 1.00 0.00 C ATOM 32 SG CYS A 3 -4.664 -7.334 4.389 1.00 0.00 S ATOM 0 H CYS A 3 -2.120 -7.415 6.233 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.176 -6.251 3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.840 -5.853 6.099 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.141 -4.994 4.602 1.00 0.00 H new ATOM 37 N TYR A 4 -1.245 -3.972 3.959 1.00 0.00 N ATOM 38 CA TYR A 4 -0.551 -2.707 4.169 1.00 0.00 C ATOM 39 C TYR A 4 -0.740 -1.786 2.964 1.00 0.00 C ATOM 40 O TYR A 4 -0.924 -2.253 1.839 1.00 0.00 O ATOM 41 CB TYR A 4 0.941 -2.958 4.390 1.00 0.00 C ATOM 42 CG TYR A 4 1.540 -3.571 3.147 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.016 -2.745 2.122 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.617 -4.962 3.018 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.572 -3.312 0.969 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.173 -5.528 1.865 1.00 0.00 C ATOM 47 CZ TYR A 4 2.650 -4.703 0.840 1.00 0.00 C ATOM 48 OH TYR A 4 3.198 -5.262 -0.297 1.00 0.00 O ATOM 0 H TYR A 4 -1.486 -4.169 2.988 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.972 -2.226 5.052 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.447 -2.022 4.626 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.086 -3.622 5.242 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.954 -1.671 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.247 -5.599 3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.941 -2.675 0.179 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.234 -6.602 1.766 1.00 0.00 H new ATOM 0 HH TYR A 4 2.533 -5.258 -1.017 1.00 0.00 H new ATOM 58 N CYS A 5 -0.682 -0.481 3.207 1.00 0.00 N ATOM 59 CA CYS A 5 -0.844 0.488 2.135 1.00 0.00 C ATOM 60 C CYS A 5 0.515 0.873 1.556 1.00 0.00 C ATOM 61 O CYS A 5 1.503 0.969 2.280 1.00 0.00 O ATOM 62 CB CYS A 5 -1.542 1.737 2.667 1.00 0.00 C ATOM 63 SG CYS A 5 -2.909 1.276 3.764 1.00 0.00 S ATOM 0 H CYS A 5 -0.525 -0.075 4.129 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.450 0.038 1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.828 2.359 3.207 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.919 2.333 1.836 1.00 0.00 H new ATOM 68 N ARG A 6 0.554 1.095 0.246 1.00 0.00 N ATOM 69 CA ARG A 6 1.796 1.468 -0.418 1.00 0.00 C ATOM 70 C ARG A 6 1.552 2.593 -1.421 1.00 0.00 C ATOM 71 O ARG A 6 0.431 2.783 -1.896 1.00 0.00 O ATOM 72 CB ARG A 6 2.390 0.255 -1.142 1.00 0.00 C ATOM 73 CG ARG A 6 1.459 -0.177 -2.277 1.00 0.00 C ATOM 74 CD ARG A 6 2.280 -0.850 -3.373 1.00 0.00 C ATOM 75 NE ARG A 6 3.056 0.145 -4.104 1.00 0.00 N ATOM 76 CZ ARG A 6 4.244 -0.153 -4.619 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.734 -1.353 -4.474 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.919 0.754 -5.270 1.00 0.00 N ATOM 0 H ARG A 6 -0.254 1.024 -0.372 1.00 0.00 H new ATOM 0 HA ARG A 6 2.498 1.817 0.339 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.374 0.503 -1.541 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.529 -0.567 -0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.702 -0.864 -1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.932 0.688 -2.680 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.947 -1.592 -2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.619 -1.382 -4.058 1.00 0.00 H new ATOM 0 HE ARG A 6 2.680 1.086 -4.222 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.205 -2.062 -3.966 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.646 -1.583 -4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.535 1.692 -5.384 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.831 0.525 -5.665 1.00 0.00 H new ATOM 92 N THR A 7 2.606 3.332 -1.748 1.00 0.00 N ATOM 93 CA THR A 7 2.490 4.428 -2.702 1.00 0.00 C ATOM 94 C THR A 7 2.652 3.918 -4.132 1.00 0.00 C ATOM 95 O THR A 7 3.593 4.291 -4.832 1.00 0.00 O ATOM 96 CB THR A 7 3.559 5.484 -2.411 1.00 0.00 C ATOM 97 OG1 THR A 7 3.240 6.682 -3.106 1.00 0.00 O ATOM 98 CG2 THR A 7 4.923 4.972 -2.876 1.00 0.00 C ATOM 0 H THR A 7 3.543 3.194 -1.370 1.00 0.00 H new ATOM 0 HA THR A 7 1.500 4.872 -2.599 1.00 0.00 H new ATOM 0 HB THR A 7 3.593 5.682 -1.340 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.923 7.360 -2.920 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.684 5.724 -2.669 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.167 4.053 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.891 4.774 -3.947 1.00 0.00 H new ATOM 106 N GLY A 8 1.726 3.064 -4.558 1.00 0.00 N ATOM 107 CA GLY A 8 1.774 2.510 -5.908 1.00 0.00 C ATOM 108 C GLY A 8 1.249 1.076 -5.927 1.00 0.00 C ATOM 109 O GLY A 8 0.741 0.581 -4.920 1.00 0.00 O ATOM 0 H GLY A 8 0.939 2.742 -3.994 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.179 3.128 -6.581 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.799 2.531 -6.278 1.00 0.00 H new ATOM 113 N ARG A 9 1.379 0.414 -7.075 1.00 0.00 N ATOM 114 CA ARG A 9 0.922 -0.961 -7.216 1.00 0.00 C ATOM 115 C ARG A 9 1.795 -1.901 -6.394 1.00 0.00 C ATOM 116 O ARG A 9 2.954 -1.600 -6.112 1.00 0.00 O ATOM 117 CB ARG A 9 0.954 -1.373 -8.683 1.00 0.00 C ATOM 118 CG ARG A 9 0.498 -2.823 -8.806 1.00 0.00 C ATOM 119 CD ARG A 9 0.272 -3.161 -10.278 1.00 0.00 C ATOM 120 NE ARG A 9 1.519 -3.045 -11.025 1.00 0.00 N ATOM 121 CZ ARG A 9 2.369 -4.064 -11.104 1.00 0.00 C ATOM 122 NH1 ARG A 9 2.095 -5.193 -10.510 1.00 0.00 N ATOM 123 NH2 ARG A 9 3.482 -3.934 -11.776 1.00 0.00 N ATOM 0 H ARG A 9 1.797 0.809 -7.918 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.102 -1.026 -6.848 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.304 -0.724 -9.270 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.962 -1.261 -9.083 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.248 -3.489 -8.380 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.422 -2.976 -8.241 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.120 -4.174 -10.369 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.476 -2.490 -10.701 1.00 0.00 H new ATOM 0 HE ARG A 9 1.743 -2.168 -11.495 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.227 -5.295 -9.984 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.749 -5.974 -10.572 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.698 -3.051 -12.239 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.135 -4.715 -11.837 1.00 0.00 H new ATOM 137 N CYS A 10 1.229 -3.037 -6.007 1.00 0.00 N ATOM 138 CA CYS A 10 1.964 -4.015 -5.209 1.00 0.00 C ATOM 139 C CYS A 10 2.383 -5.202 -6.069 1.00 0.00 C ATOM 140 O CYS A 10 2.314 -5.145 -7.297 1.00 0.00 O ATOM 141 CB CYS A 10 1.093 -4.505 -4.052 1.00 0.00 C ATOM 142 SG CYS A 10 1.268 -3.381 -2.643 1.00 0.00 S ATOM 0 H CYS A 10 0.270 -3.305 -6.230 1.00 0.00 H new ATOM 0 HA CYS A 10 2.858 -3.534 -4.813 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.050 -4.554 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.387 -5.514 -3.764 1.00 0.00 H new ATOM 147 N ALA A 11 2.820 -6.273 -5.417 1.00 0.00 N ATOM 148 CA ALA A 11 3.250 -7.467 -6.136 1.00 0.00 C ATOM 149 C ALA A 11 2.047 -8.322 -6.529 1.00 0.00 C ATOM 150 O ALA A 11 0.984 -8.236 -5.918 1.00 0.00 O ATOM 151 CB ALA A 11 4.205 -8.288 -5.263 1.00 0.00 C ATOM 0 H ALA A 11 2.886 -6.340 -4.401 1.00 0.00 H new ATOM 0 HA ALA A 11 3.767 -7.155 -7.043 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.521 -9.178 -5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.078 -7.686 -5.013 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.695 -8.585 -4.346 1.00 0.00 H new ATOM 157 N THR A 12 2.223 -9.142 -7.554 1.00 0.00 N ATOM 158 CA THR A 12 1.145 -10.008 -8.018 1.00 0.00 C ATOM 159 C THR A 12 0.697 -10.952 -6.908 1.00 0.00 C ATOM 160 O THR A 12 -0.495 -11.169 -6.705 1.00 0.00 O ATOM 161 CB THR A 12 1.611 -10.821 -9.227 1.00 0.00 C ATOM 162 OG1 THR A 12 2.211 -9.953 -10.179 1.00 0.00 O ATOM 163 CG2 THR A 12 0.414 -11.527 -9.860 1.00 0.00 C ATOM 0 H THR A 12 3.094 -9.227 -8.078 1.00 0.00 H new ATOM 0 HA THR A 12 0.301 -9.381 -8.306 1.00 0.00 H new ATOM 0 HB THR A 12 2.340 -11.565 -8.905 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.511 -10.474 -10.953 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.747 -12.106 -10.721 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.043 -12.194 -9.129 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.317 -10.786 -10.182 1.00 0.00 H new ATOM 171 N ARG A 13 1.663 -11.512 -6.194 1.00 0.00 N ATOM 172 CA ARG A 13 1.361 -12.437 -5.106 1.00 0.00 C ATOM 173 C ARG A 13 0.470 -11.761 -4.067 1.00 0.00 C ATOM 174 O ARG A 13 -0.342 -12.417 -3.415 1.00 0.00 O ATOM 175 CB ARG A 13 2.661 -12.896 -4.440 1.00 0.00 C ATOM 176 CG ARG A 13 3.549 -13.602 -5.468 1.00 0.00 C ATOM 177 CD ARG A 13 2.982 -14.988 -5.771 1.00 0.00 C ATOM 178 NE ARG A 13 3.919 -15.749 -6.588 1.00 0.00 N ATOM 179 CZ ARG A 13 3.574 -16.214 -7.786 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.377 -15.995 -8.256 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.436 -16.894 -8.492 1.00 0.00 N ATOM 0 H ARG A 13 2.658 -11.345 -6.345 1.00 0.00 H new ATOM 0 HA ARG A 13 0.837 -13.300 -5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.187 -12.039 -4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.438 -13.571 -3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.603 -13.012 -6.383 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.566 -13.690 -5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.785 -15.520 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.029 -14.893 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 13 4.859 -15.929 -6.234 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.702 -15.466 -7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.116 -16.353 -9.175 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.372 -17.068 -8.125 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.174 -17.252 -9.411 1.00 0.00 H new ATOM 195 N GLU A 14 0.625 -10.451 -3.923 1.00 0.00 N ATOM 196 CA GLU A 14 -0.174 -9.697 -2.960 1.00 0.00 C ATOM 197 C GLU A 14 -1.631 -9.634 -3.410 1.00 0.00 C ATOM 198 O GLU A 14 -1.968 -10.062 -4.514 1.00 0.00 O ATOM 199 CB GLU A 14 0.381 -8.279 -2.817 1.00 0.00 C ATOM 200 CG GLU A 14 1.891 -8.297 -3.027 1.00 0.00 C ATOM 201 CD GLU A 14 2.542 -7.161 -2.248 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.821 -6.433 -1.587 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.753 -7.031 -2.330 1.00 0.00 O ATOM 0 H GLU A 14 1.291 -9.890 -4.455 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.124 -10.204 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.090 -7.618 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.146 -7.884 -1.829 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.300 -9.253 -2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.120 -8.198 -4.088 1.00 0.00 H new ATOM 210 N SER A 15 -2.491 -9.106 -2.544 1.00 0.00 N ATOM 211 CA SER A 15 -3.912 -8.995 -2.860 1.00 0.00 C ATOM 212 C SER A 15 -4.428 -7.611 -2.533 1.00 0.00 C ATOM 213 O SER A 15 -4.238 -7.120 -1.428 1.00 0.00 O ATOM 214 CB SER A 15 -4.699 -10.023 -2.067 1.00 0.00 C ATOM 215 OG SER A 15 -4.237 -10.054 -0.726 1.00 0.00 O ATOM 0 H SER A 15 -2.232 -8.750 -1.624 1.00 0.00 H new ATOM 0 HA SER A 15 -4.039 -9.176 -3.927 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.761 -9.778 -2.090 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.590 -11.008 -2.522 1.00 0.00 H new ATOM 0 HG SER A 15 -3.306 -10.361 -0.708 1.00 0.00 H new ATOM 221 N LEU A 16 -5.093 -6.998 -3.499 1.00 0.00 N ATOM 222 CA LEU A 16 -5.639 -5.652 -3.305 1.00 0.00 C ATOM 223 C LEU A 16 -6.956 -5.709 -2.539 1.00 0.00 C ATOM 224 O LEU A 16 -7.889 -6.401 -2.941 1.00 0.00 O ATOM 225 CB LEU A 16 -5.865 -4.975 -4.661 1.00 0.00 C ATOM 226 CG LEU A 16 -5.228 -3.583 -4.655 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.852 -2.736 -3.542 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.721 -3.714 -4.410 1.00 0.00 C ATOM 0 H LEU A 16 -5.270 -7.401 -4.419 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.920 -5.073 -2.725 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.432 -5.580 -5.457 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.933 -4.896 -4.866 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.402 -3.101 -5.617 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.397 -1.746 -3.540 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.924 -2.642 -3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.680 -3.217 -2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.266 -2.724 -4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.549 -4.197 -3.448 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.274 -4.315 -5.202 1.00 0.00 H new ATOM 240 N SER A 17 -7.021 -4.972 -1.435 1.00 0.00 N ATOM 241 CA SER A 17 -8.227 -4.944 -0.617 1.00 0.00 C ATOM 242 C SER A 17 -9.015 -3.662 -0.860 1.00 0.00 C ATOM 243 O SER A 17 -10.235 -3.690 -1.021 1.00 0.00 O ATOM 244 CB SER A 17 -7.854 -5.045 0.863 1.00 0.00 C ATOM 245 OG SER A 17 -7.253 -3.828 1.277 1.00 0.00 O ATOM 0 H SER A 17 -6.258 -4.390 -1.088 1.00 0.00 H new ATOM 0 HA SER A 17 -8.850 -5.794 -0.895 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.742 -5.248 1.461 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.167 -5.876 1.021 1.00 0.00 H new ATOM 0 HG SER A 17 -7.933 -3.246 1.676 1.00 0.00 H new ATOM 251 N GLY A 18 -8.309 -2.535 -0.880 1.00 0.00 N ATOM 252 CA GLY A 18 -8.952 -1.246 -1.094 1.00 0.00 C ATOM 253 C GLY A 18 -7.916 -0.144 -1.282 1.00 0.00 C ATOM 254 O GLY A 18 -6.712 -0.399 -1.244 1.00 0.00 O ATOM 0 H GLY A 18 -7.298 -2.490 -0.751 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.596 -1.298 -1.972 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.591 -1.008 -0.243 1.00 0.00 H new ATOM 258 N VAL A 19 -8.389 1.081 -1.483 1.00 0.00 N ATOM 259 CA VAL A 19 -7.489 2.212 -1.675 1.00 0.00 C ATOM 260 C VAL A 19 -7.285 2.961 -0.361 1.00 0.00 C ATOM 261 O VAL A 19 -8.223 3.534 0.191 1.00 0.00 O ATOM 262 CB VAL A 19 -8.074 3.169 -2.723 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.602 3.137 -2.648 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.583 4.590 -2.447 1.00 0.00 C ATOM 0 H VAL A 19 -9.381 1.315 -1.517 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.526 1.835 -2.020 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.751 2.858 -3.717 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.017 3.817 -3.392 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.955 2.125 -2.844 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.924 3.447 -1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.998 5.269 -3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -7.905 4.900 -1.453 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.495 4.616 -2.500 1.00 0.00 H new ATOM 274 N CYS A 20 -6.051 2.963 0.125 1.00 0.00 N ATOM 275 CA CYS A 20 -5.729 3.654 1.369 1.00 0.00 C ATOM 276 C CYS A 20 -5.667 5.160 1.136 1.00 0.00 C ATOM 277 O CYS A 20 -6.092 5.654 0.091 1.00 0.00 O ATOM 278 CB CYS A 20 -4.382 3.165 1.893 1.00 0.00 C ATOM 279 SG CYS A 20 -4.567 1.516 2.620 1.00 0.00 S ATOM 0 H CYS A 20 -5.260 2.497 -0.319 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.507 3.440 2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.655 3.135 1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.998 3.860 2.639 1.00 0.00 H new ATOM 284 N GLU A 21 -5.134 5.886 2.114 1.00 0.00 N ATOM 285 CA GLU A 21 -5.021 7.337 2.003 1.00 0.00 C ATOM 286 C GLU A 21 -3.937 7.857 2.939 1.00 0.00 C ATOM 287 O GLU A 21 -4.120 7.886 4.155 1.00 0.00 O ATOM 288 CB GLU A 21 -6.358 7.990 2.353 1.00 0.00 C ATOM 289 CG GLU A 21 -6.256 9.501 2.142 1.00 0.00 C ATOM 290 CD GLU A 21 -7.591 10.163 2.464 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.579 9.452 2.539 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.604 11.371 2.635 1.00 0.00 O ATOM 0 H GLU A 21 -4.776 5.497 2.986 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.752 7.589 0.977 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.151 7.577 1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.621 7.773 3.388 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.473 9.913 2.778 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.974 9.714 1.111 1.00 0.00 H new ATOM 299 N ILE A 22 -2.806 8.259 2.363 1.00 0.00 N ATOM 300 CA ILE A 22 -1.693 8.762 3.161 1.00 0.00 C ATOM 301 C ILE A 22 -1.283 10.157 2.700 1.00 0.00 C ATOM 302 O ILE A 22 -1.102 10.401 1.507 1.00 0.00 O ATOM 303 CB ILE A 22 -0.498 7.812 3.041 1.00 0.00 C ATOM 304 CG1 ILE A 22 -0.990 6.363 3.052 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.454 8.038 4.216 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.559 6.029 4.426 1.00 0.00 C ATOM 0 H ILE A 22 -2.638 8.246 1.357 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.014 8.819 4.201 1.00 0.00 H new ATOM 0 HB ILE A 22 0.027 8.008 2.106 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.753 6.221 2.287 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.169 5.687 2.813 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.305 7.362 4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.808 9.069 4.205 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.071 7.845 5.152 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.909 4.997 4.434 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.783 6.154 5.181 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.392 6.697 4.647 1.00 0.00 H new ATOM 318 N SER A 23 -1.136 11.071 3.652 1.00 0.00 N ATOM 319 CA SER A 23 -0.739 12.437 3.329 1.00 0.00 C ATOM 320 C SER A 23 -1.689 13.046 2.304 1.00 0.00 C ATOM 321 O SER A 23 -1.283 13.855 1.470 1.00 0.00 O ATOM 322 CB SER A 23 0.684 12.448 2.774 1.00 0.00 C ATOM 323 OG SER A 23 0.852 11.355 1.883 1.00 0.00 O ATOM 0 H SER A 23 -1.284 10.894 4.646 1.00 0.00 H new ATOM 0 HA SER A 23 -0.780 13.031 4.242 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.876 13.387 2.255 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.404 12.381 3.589 1.00 0.00 H new ATOM 0 HG SER A 23 0.048 11.256 1.331 1.00 0.00 H new ATOM 329 N GLY A 24 -2.955 12.650 2.369 1.00 0.00 N ATOM 330 CA GLY A 24 -3.957 13.163 1.441 1.00 0.00 C ATOM 331 C GLY A 24 -3.858 12.456 0.093 1.00 0.00 C ATOM 332 O GLY A 24 -4.752 12.572 -0.746 1.00 0.00 O ATOM 0 H GLY A 24 -3.311 11.979 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.953 13.021 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.818 14.236 1.305 1.00 0.00 H new ATOM 336 N ARG A 25 -2.771 11.721 -0.105 1.00 0.00 N ATOM 337 CA ARG A 25 -2.566 10.996 -1.353 1.00 0.00 C ATOM 338 C ARG A 25 -3.151 9.590 -1.254 1.00 0.00 C ATOM 339 O ARG A 25 -3.077 8.949 -0.206 1.00 0.00 O ATOM 340 CB ARG A 25 -1.074 10.917 -1.675 1.00 0.00 C ATOM 341 CG ARG A 25 -0.872 10.188 -3.008 1.00 0.00 C ATOM 342 CD ARG A 25 -0.891 11.205 -4.149 1.00 0.00 C ATOM 343 NE ARG A 25 0.416 11.834 -4.287 1.00 0.00 N ATOM 344 CZ ARG A 25 1.330 11.342 -5.116 1.00 0.00 C ATOM 345 NH1 ARG A 25 1.063 10.279 -5.826 1.00 0.00 N ATOM 346 NH2 ARG A 25 2.495 11.921 -5.222 1.00 0.00 N ATOM 0 H ARG A 25 -2.022 11.611 0.578 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.076 11.532 -2.154 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.650 11.920 -1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.547 10.391 -0.878 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.076 9.650 -3.001 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.658 9.447 -3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.165 10.711 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.649 11.964 -3.956 1.00 0.00 H new ATOM 0 HE ARG A 25 0.633 12.666 -3.738 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.153 9.826 -5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.765 9.901 -6.463 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.704 12.752 -4.668 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.196 11.543 -5.859 1.00 0.00 H new ATOM 360 N LEU A 26 -3.741 9.124 -2.350 1.00 0.00 N ATOM 361 CA LEU A 26 -4.344 7.797 -2.370 1.00 0.00 C ATOM 362 C LEU A 26 -3.273 6.711 -2.350 1.00 0.00 C ATOM 363 O LEU A 26 -2.299 6.765 -3.104 1.00 0.00 O ATOM 364 CB LEU A 26 -5.208 7.637 -3.624 1.00 0.00 C ATOM 365 CG LEU A 26 -6.474 8.484 -3.489 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.219 8.510 -4.827 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.377 7.876 -2.414 1.00 0.00 C ATOM 0 H LEU A 26 -3.814 9.639 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.964 7.691 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.646 7.944 -4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.473 6.589 -3.763 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.203 9.501 -3.207 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.121 9.114 -4.729 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.575 8.941 -5.594 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.492 7.494 -5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.281 8.477 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.647 6.859 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.847 7.858 -1.462 1.00 0.00 H new ATOM 379 N TYR A 27 -3.469 5.718 -1.491 1.00 0.00 N ATOM 380 CA TYR A 27 -2.527 4.607 -1.382 1.00 0.00 C ATOM 381 C TYR A 27 -3.222 3.283 -1.676 1.00 0.00 C ATOM 382 O TYR A 27 -4.418 3.133 -1.431 1.00 0.00 O ATOM 383 CB TYR A 27 -1.913 4.571 0.013 1.00 0.00 C ATOM 384 CG TYR A 27 -0.657 5.404 0.036 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.719 6.770 -0.241 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.574 4.804 0.334 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.452 7.537 -0.217 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.742 5.575 0.357 1.00 0.00 C ATOM 389 CZ TYR A 27 1.678 6.942 0.080 1.00 0.00 C ATOM 390 OH TYR A 27 2.827 7.706 0.102 1.00 0.00 O ATOM 0 H TYR A 27 -4.269 5.658 -0.861 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.735 4.756 -2.116 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.626 4.950 0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.684 3.543 0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.666 7.234 -0.473 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.621 3.746 0.546 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.406 8.595 -0.430 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.691 5.114 0.588 1.00 0.00 H new ATOM 0 HH TYR A 27 3.593 7.138 0.327 1.00 0.00 H new ATOM 400 N ARG A 28 -2.473 2.328 -2.211 1.00 0.00 N ATOM 401 CA ARG A 28 -3.036 1.022 -2.538 1.00 0.00 C ATOM 402 C ARG A 28 -2.799 0.043 -1.397 1.00 0.00 C ATOM 403 O ARG A 28 -1.705 -0.019 -0.839 1.00 0.00 O ATOM 404 CB ARG A 28 -2.390 0.484 -3.817 1.00 0.00 C ATOM 405 CG ARG A 28 -2.692 1.424 -4.986 1.00 0.00 C ATOM 406 CD ARG A 28 -4.129 1.204 -5.464 1.00 0.00 C ATOM 407 NE ARG A 28 -4.386 1.988 -6.664 1.00 0.00 N ATOM 408 CZ ARG A 28 -4.995 3.166 -6.601 1.00 0.00 C ATOM 409 NH1 ARG A 28 -5.374 3.645 -5.447 1.00 0.00 N ATOM 410 NH2 ARG A 28 -5.215 3.846 -7.693 1.00 0.00 N ATOM 0 H ARG A 28 -1.481 2.430 -2.427 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.109 1.133 -2.692 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.312 0.393 -3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.769 -0.515 -4.034 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.556 2.460 -4.677 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.994 1.240 -5.803 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.294 0.146 -5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.829 1.488 -4.678 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.092 1.625 -7.571 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.202 3.114 -4.593 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.842 4.550 -5.399 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.919 3.472 -8.595 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.683 4.751 -7.645 1.00 0.00 H new ATOM 424 N LEU A 29 -3.834 -0.717 -1.052 1.00 0.00 N ATOM 425 CA LEU A 29 -3.727 -1.690 0.029 1.00 0.00 C ATOM 426 C LEU A 29 -3.613 -3.104 -0.523 1.00 0.00 C ATOM 427 O LEU A 29 -4.573 -3.645 -1.072 1.00 0.00 O ATOM 428 CB LEU A 29 -4.955 -1.593 0.939 1.00 0.00 C ATOM 429 CG LEU A 29 -4.892 -2.683 2.012 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.577 -2.558 2.787 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.065 -2.513 2.979 1.00 0.00 C ATOM 0 H LEU A 29 -4.749 -0.679 -1.501 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.827 -1.467 0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.995 -0.610 1.408 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.865 -1.702 0.350 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.947 -3.663 1.538 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.530 -3.333 3.552 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.738 -2.674 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.526 -1.578 3.261 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.021 -3.289 3.744 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.007 -1.533 3.452 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.003 -2.596 2.431 1.00 0.00 H new ATOM 443 N CYS A 30 -2.436 -3.702 -0.362 1.00 0.00 N ATOM 444 CA CYS A 30 -2.212 -5.059 -0.843 1.00 0.00 C ATOM 445 C CYS A 30 -1.894 -5.995 0.320 1.00 0.00 C ATOM 446 O CYS A 30 -1.198 -5.606 1.261 1.00 0.00 O ATOM 447 CB CYS A 30 -1.064 -5.078 -1.846 1.00 0.00 C ATOM 448 SG CYS A 30 0.420 -4.371 -1.103 1.00 0.00 S ATOM 0 H CYS A 30 -1.631 -3.272 0.093 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.123 -5.404 -1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.868 -6.101 -2.166 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.339 -4.512 -2.736 1.00 0.00 H new ATOM 453 N CYS A 31 -2.407 -7.232 0.259 1.00 0.00 N ATOM 454 CA CYS A 31 -2.163 -8.188 1.321 1.00 0.00 C ATOM 455 C CYS A 31 -1.423 -9.404 0.777 1.00 0.00 C ATOM 456 O CYS A 31 -1.712 -9.877 -0.323 1.00 0.00 O ATOM 457 CB CYS A 31 -3.491 -8.622 1.937 1.00 0.00 C ATOM 458 SG CYS A 31 -4.465 -7.170 2.391 1.00 0.00 S ATOM 0 H CYS A 31 -2.984 -7.580 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.547 -7.716 2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.047 -9.236 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.309 -9.238 2.818 1.00 0.00 H new ATOM 463 N ARG A 32 -0.466 -9.904 1.551 1.00 0.00 N ATOM 464 CA ARG A 32 0.313 -11.064 1.133 1.00 0.00 C ATOM 465 C ARG A 32 0.668 -11.935 2.332 1.00 0.00 C ATOM 466 O ARG A 32 1.319 -11.431 3.230 1.00 0.00 O ATOM 467 CB ARG A 32 1.588 -10.606 0.431 1.00 0.00 C ATOM 468 CG ARG A 32 2.490 -9.890 1.434 1.00 0.00 C ATOM 469 CD ARG A 32 3.306 -8.822 0.712 1.00 0.00 C ATOM 470 NE ARG A 32 4.333 -9.438 -0.119 1.00 0.00 N ATOM 471 CZ ARG A 32 5.244 -8.699 -0.748 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.231 -7.400 -0.624 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.154 -9.274 -1.487 1.00 0.00 N ATOM 474 OXT ARG A 32 0.280 -13.094 2.337 1.00 0.00 O ATOM 0 H ARG A 32 -0.212 -9.528 2.464 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.289 -11.654 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.109 -11.463 0.004 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.342 -9.938 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.888 -9.434 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.155 -10.606 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.649 -8.210 0.094 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.770 -8.157 1.440 1.00 0.00 H new ATOM 0 HE ARG A 32 4.354 -10.453 -0.220 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.522 -6.950 -0.045 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.930 -6.835 -1.106 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.167 -10.289 -1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.852 -8.708 -1.969 1.00 0.00 H new