USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 185 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 1 GLY N :NH3+ -179:sc= -0.157 (180deg=-0.171) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0445 USER MOD Single : A 13 THR OG1 : rot 4:sc= 0.395 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 80:sc= -0.442 USER MOD Single : A 27 MET CE :methyl 172:sc= 0 (180deg=-0.024) USER MOD Single : A 28 LYS NZ :NH3+ 162:sc= 0.621 (180deg=-1.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.661 7.737 0.889 1.00 0.00 N ATOM 2 CA GLY A 1 2.797 8.590 0.095 1.00 0.00 C ATOM 3 C GLY A 1 2.854 8.281 -1.391 1.00 0.00 C ATOM 4 O GLY A 1 1.963 8.671 -2.141 1.00 0.00 O ATOM 0 H1 GLY A 1 3.565 7.985 1.894 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.390 6.743 0.750 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.649 7.871 0.592 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.770 8.481 0.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.079 9.631 0.254 1.00 0.00 H new ATOM 8 N LEU A 2 3.900 7.587 -1.826 1.00 0.00 N ATOM 9 CA LEU A 2 4.044 7.248 -3.236 1.00 0.00 C ATOM 10 C LEU A 2 3.376 5.913 -3.546 1.00 0.00 C ATOM 11 O LEU A 2 3.805 4.868 -3.061 1.00 0.00 O ATOM 12 CB LEU A 2 5.519 7.198 -3.645 1.00 0.00 C ATOM 13 CG LEU A 2 6.219 8.555 -3.756 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.358 9.548 -4.522 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.586 9.100 -2.382 1.00 0.00 C ATOM 0 H LEU A 2 4.655 7.251 -1.228 1.00 0.00 H new ATOM 0 HA LEU A 2 3.550 8.031 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.059 6.589 -2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.594 6.690 -4.607 1.00 0.00 H new ATOM 0 HG LEU A 2 7.144 8.408 -4.313 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.877 10.504 -4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.170 9.168 -5.526 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.410 9.684 -4.002 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.082 10.064 -2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.682 9.223 -1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.258 8.403 -1.882 1.00 0.00 H new ATOM 27 N PRO A 3 2.315 5.925 -4.366 1.00 0.00 N ATOM 28 CA PRO A 3 1.590 4.710 -4.739 1.00 0.00 C ATOM 29 C PRO A 3 2.300 3.920 -5.835 1.00 0.00 C ATOM 30 O PRO A 3 1.667 3.388 -6.747 1.00 0.00 O ATOM 31 CB PRO A 3 0.252 5.251 -5.239 1.00 0.00 C ATOM 32 CG PRO A 3 0.575 6.595 -5.799 1.00 0.00 C ATOM 33 CD PRO A 3 1.735 7.128 -4.993 1.00 0.00 C ATOM 0 HA PRO A 3 1.501 4.009 -3.909 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.181 4.599 -5.998 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.474 5.323 -4.429 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.837 6.523 -6.855 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.285 7.261 -5.729 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.461 7.638 -5.627 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.404 7.848 -4.245 1.00 0.00 H new ATOM 41 N THR A 4 3.617 3.847 -5.735 1.00 0.00 N ATOM 42 CA THR A 4 4.430 3.136 -6.706 1.00 0.00 C ATOM 43 C THR A 4 4.512 1.646 -6.383 1.00 0.00 C ATOM 44 O THR A 4 5.421 0.950 -6.829 1.00 0.00 O ATOM 45 CB THR A 4 5.844 3.737 -6.741 1.00 0.00 C ATOM 46 OG1 THR A 4 6.426 3.685 -5.432 1.00 0.00 O ATOM 47 CG2 THR A 4 5.788 5.182 -7.207 1.00 0.00 C ATOM 0 H THR A 4 4.151 4.278 -4.980 1.00 0.00 H new ATOM 0 HA THR A 4 3.958 3.245 -7.683 1.00 0.00 H new ATOM 0 HB THR A 4 6.453 3.158 -7.436 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.328 4.068 -5.460 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.796 5.597 -7.228 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.357 5.225 -8.207 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.171 5.762 -6.521 1.00 0.00 H new ATOM 55 N CYS A 5 3.556 1.170 -5.602 1.00 0.00 N ATOM 56 CA CYS A 5 3.512 -0.229 -5.212 1.00 0.00 C ATOM 57 C CYS A 5 2.715 -1.045 -6.217 1.00 0.00 C ATOM 58 O CYS A 5 3.034 -2.199 -6.486 1.00 0.00 O ATOM 59 CB CYS A 5 2.889 -0.364 -3.825 1.00 0.00 C ATOM 60 SG CYS A 5 3.733 0.607 -2.539 1.00 0.00 S ATOM 0 H CYS A 5 2.796 1.736 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 5 4.533 -0.611 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.845 -0.053 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 5 2.895 -1.415 -3.536 1.00 0.00 H new ATOM 65 N GLY A 6 1.665 -0.435 -6.757 1.00 0.00 N ATOM 66 CA GLY A 6 0.822 -1.120 -7.717 1.00 0.00 C ATOM 67 C GLY A 6 0.056 -2.257 -7.072 1.00 0.00 C ATOM 68 O GLY A 6 -0.133 -3.312 -7.671 1.00 0.00 O ATOM 0 H GLY A 6 1.383 0.522 -6.546 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.121 -0.411 -8.158 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.436 -1.508 -8.530 1.00 0.00 H new ATOM 72 N GLU A 7 -0.385 -2.032 -5.842 1.00 0.00 N ATOM 73 CA GLU A 7 -1.128 -3.035 -5.101 1.00 0.00 C ATOM 74 C GLU A 7 -2.348 -2.400 -4.451 1.00 0.00 C ATOM 75 O GLU A 7 -2.324 -1.222 -4.081 1.00 0.00 O ATOM 76 CB GLU A 7 -0.247 -3.670 -4.025 1.00 0.00 C ATOM 77 CG GLU A 7 -0.743 -5.030 -3.564 1.00 0.00 C ATOM 78 CD GLU A 7 -0.086 -5.491 -2.280 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.145 -5.358 -2.153 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.798 -6.008 -1.402 1.00 0.00 O ATOM 0 H GLU A 7 -0.239 -1.158 -5.336 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.448 -3.811 -5.796 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.767 -3.773 -4.411 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.195 -3.000 -3.167 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.823 -4.988 -3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.555 -5.765 -4.347 1.00 0.00 H new ATOM 87 N THR A 8 -3.406 -3.181 -4.314 1.00 0.00 N ATOM 88 CA THR A 8 -4.633 -2.706 -3.707 1.00 0.00 C ATOM 89 C THR A 8 -4.922 -3.487 -2.427 1.00 0.00 C ATOM 90 O THR A 8 -5.283 -4.663 -2.471 1.00 0.00 O ATOM 91 CB THR A 8 -5.813 -2.856 -4.685 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.438 -2.335 -5.966 1.00 0.00 O ATOM 93 CG2 THR A 8 -7.046 -2.122 -4.179 1.00 0.00 C ATOM 0 H THR A 8 -3.437 -4.154 -4.618 1.00 0.00 H new ATOM 0 HA THR A 8 -4.510 -1.651 -3.464 1.00 0.00 H new ATOM 0 HB THR A 8 -6.057 -3.915 -4.768 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.187 -2.431 -6.590 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.862 -2.247 -4.891 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.342 -2.531 -3.213 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.819 -1.062 -4.070 1.00 0.00 H new ATOM 101 N CYS A 9 -4.763 -2.827 -1.291 1.00 0.00 N ATOM 102 CA CYS A 9 -5.004 -3.456 -0.006 1.00 0.00 C ATOM 103 C CYS A 9 -6.454 -3.303 0.424 1.00 0.00 C ATOM 104 O CYS A 9 -6.740 -2.713 1.461 1.00 0.00 O ATOM 105 CB CYS A 9 -4.079 -2.881 1.069 1.00 0.00 C ATOM 106 SG CYS A 9 -4.087 -1.062 1.203 1.00 0.00 S ATOM 0 H CYS A 9 -4.467 -1.853 -1.235 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.790 -4.518 -0.122 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.362 -3.302 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.060 -3.210 0.864 1.00 0.00 H new ATOM 111 N THR A 10 -7.365 -3.854 -0.366 1.00 0.00 N ATOM 112 CA THR A 10 -8.783 -3.793 -0.052 1.00 0.00 C ATOM 113 C THR A 10 -9.057 -4.410 1.318 1.00 0.00 C ATOM 114 O THR A 10 -9.911 -3.938 2.067 1.00 0.00 O ATOM 115 CB THR A 10 -9.609 -4.522 -1.124 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.893 -5.680 -1.578 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.904 -3.605 -2.301 1.00 0.00 C ATOM 0 H THR A 10 -7.145 -4.349 -1.230 1.00 0.00 H new ATOM 0 HA THR A 10 -9.078 -2.744 -0.033 1.00 0.00 H new ATOM 0 HB THR A 10 -10.558 -4.826 -0.682 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.421 -6.145 -2.260 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.489 -4.145 -3.045 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.468 -2.739 -1.955 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.967 -3.273 -2.748 1.00 0.00 H new ATOM 125 N LEU A 11 -8.309 -5.464 1.630 1.00 0.00 N ATOM 126 CA LEU A 11 -8.439 -6.160 2.904 1.00 0.00 C ATOM 127 C LEU A 11 -7.628 -5.464 3.998 1.00 0.00 C ATOM 128 O LEU A 11 -7.850 -5.693 5.184 1.00 0.00 O ATOM 129 CB LEU A 11 -7.980 -7.613 2.762 1.00 0.00 C ATOM 130 CG LEU A 11 -8.774 -8.453 1.758 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.195 -9.855 1.661 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.244 -8.509 2.152 1.00 0.00 C ATOM 0 H LEU A 11 -7.600 -5.857 1.011 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.490 -6.141 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.931 -7.618 2.466 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.038 -8.093 3.739 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.698 -7.980 0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.772 -10.438 0.943 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.157 -9.798 1.332 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.240 -10.336 2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.792 -9.110 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.339 -8.957 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.654 -7.499 2.171 1.00 0.00 H new ATOM 144 N GLY A 12 -6.685 -4.618 3.592 1.00 0.00 N ATOM 145 CA GLY A 12 -5.859 -3.913 4.552 1.00 0.00 C ATOM 146 C GLY A 12 -4.518 -4.589 4.753 1.00 0.00 C ATOM 147 O GLY A 12 -4.039 -4.727 5.876 1.00 0.00 O ATOM 0 H GLY A 12 -6.480 -4.409 2.615 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.701 -2.889 4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.382 -3.855 5.506 1.00 0.00 H new ATOM 151 N THR A 13 -3.915 -5.017 3.655 1.00 0.00 N ATOM 152 CA THR A 13 -2.626 -5.688 3.689 1.00 0.00 C ATOM 153 C THR A 13 -1.911 -5.527 2.355 1.00 0.00 C ATOM 154 O THR A 13 -2.519 -5.707 1.302 1.00 0.00 O ATOM 155 CB THR A 13 -2.796 -7.195 3.990 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.284 -7.375 5.327 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.484 -7.950 3.810 1.00 0.00 C ATOM 0 H THR A 13 -4.304 -4.909 2.718 1.00 0.00 H new ATOM 0 HA THR A 13 -2.034 -5.230 4.481 1.00 0.00 H new ATOM 0 HB THR A 13 -3.518 -7.600 3.281 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.461 -6.500 5.731 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.639 -9.006 4.030 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.139 -7.840 2.782 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.735 -7.544 4.490 1.00 0.00 H new ATOM 165 N CYS A 14 -0.627 -5.200 2.410 1.00 0.00 N ATOM 166 CA CYS A 14 0.170 -5.038 1.205 1.00 0.00 C ATOM 167 C CYS A 14 1.346 -5.999 1.250 1.00 0.00 C ATOM 168 O CYS A 14 2.153 -5.958 2.181 1.00 0.00 O ATOM 169 CB CYS A 14 0.669 -3.601 1.075 1.00 0.00 C ATOM 170 SG CYS A 14 -0.648 -2.348 1.187 1.00 0.00 S ATOM 0 H CYS A 14 -0.116 -5.042 3.278 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.450 -5.260 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.405 -3.411 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.182 -3.490 0.120 1.00 0.00 H new ATOM 175 N TYR A 15 1.433 -6.868 0.256 1.00 0.00 N ATOM 176 CA TYR A 15 2.511 -7.842 0.196 1.00 0.00 C ATOM 177 C TYR A 15 3.785 -7.222 -0.370 1.00 0.00 C ATOM 178 O TYR A 15 4.886 -7.711 -0.105 1.00 0.00 O ATOM 179 CB TYR A 15 2.094 -9.089 -0.601 1.00 0.00 C ATOM 180 CG TYR A 15 1.687 -8.830 -2.035 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.627 -8.483 -2.999 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.359 -8.939 -2.426 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.259 -8.251 -4.306 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.020 -8.709 -3.735 1.00 0.00 C ATOM 185 CZ TYR A 15 0.934 -8.365 -4.671 1.00 0.00 C ATOM 186 OH TYR A 15 0.560 -8.136 -5.977 1.00 0.00 O ATOM 0 H TYR A 15 0.772 -6.919 -0.519 1.00 0.00 H new ATOM 0 HA TYR A 15 2.725 -8.161 1.216 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.923 -9.797 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.263 -9.569 -0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.666 -8.394 -2.718 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.390 -9.208 -1.695 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.004 -7.981 -5.040 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.057 -8.798 -4.024 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.408 -8.259 -6.066 1.00 0.00 H new ATOM 196 N VAL A 16 3.635 -6.154 -1.156 1.00 0.00 N ATOM 197 CA VAL A 16 4.790 -5.489 -1.753 1.00 0.00 C ATOM 198 C VAL A 16 5.725 -4.966 -0.663 1.00 0.00 C ATOM 199 O VAL A 16 5.300 -4.258 0.253 1.00 0.00 O ATOM 200 CB VAL A 16 4.385 -4.332 -2.701 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.616 -3.614 -3.237 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.547 -4.853 -3.857 1.00 0.00 C ATOM 0 H VAL A 16 2.735 -5.736 -1.391 1.00 0.00 H new ATOM 0 HA VAL A 16 5.309 -6.235 -2.354 1.00 0.00 H new ATOM 0 HB VAL A 16 3.790 -3.623 -2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.306 -2.806 -3.900 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.188 -3.202 -2.405 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.237 -4.319 -3.790 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.273 -4.025 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.123 -5.586 -4.422 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.643 -5.323 -3.469 1.00 0.00 H new ATOM 212 N PRO A 17 7.006 -5.358 -0.744 1.00 0.00 N ATOM 213 CA PRO A 17 8.039 -4.989 0.230 1.00 0.00 C ATOM 214 C PRO A 17 8.021 -3.521 0.665 1.00 0.00 C ATOM 215 O PRO A 17 8.138 -2.611 -0.157 1.00 0.00 O ATOM 216 CB PRO A 17 9.334 -5.289 -0.521 1.00 0.00 C ATOM 217 CG PRO A 17 8.994 -6.406 -1.444 1.00 0.00 C ATOM 218 CD PRO A 17 7.537 -6.252 -1.792 1.00 0.00 C ATOM 0 HA PRO A 17 7.898 -5.535 1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.683 -4.415 -1.071 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.132 -5.573 0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.612 -6.368 -2.341 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.179 -7.370 -0.970 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.408 -5.822 -2.785 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.024 -7.214 -1.792 1.00 0.00 H new ATOM 226 N ASP A 18 7.910 -3.331 1.982 1.00 0.00 N ATOM 227 CA ASP A 18 7.916 -2.010 2.629 1.00 0.00 C ATOM 228 C ASP A 18 6.765 -1.102 2.175 1.00 0.00 C ATOM 229 O ASP A 18 6.761 0.098 2.454 1.00 0.00 O ATOM 230 CB ASP A 18 9.265 -1.315 2.395 1.00 0.00 C ATOM 231 CG ASP A 18 9.492 -0.145 3.333 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.145 -0.255 4.524 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.010 0.898 2.881 1.00 0.00 O ATOM 0 H ASP A 18 7.812 -4.102 2.643 1.00 0.00 H new ATOM 0 HA ASP A 18 7.767 -2.185 3.694 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.069 -2.039 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.314 -0.964 1.364 1.00 0.00 H new ATOM 238 N CYS A 19 5.771 -1.654 1.505 1.00 0.00 N ATOM 239 CA CYS A 19 4.649 -0.843 1.067 1.00 0.00 C ATOM 240 C CYS A 19 3.566 -0.779 2.130 1.00 0.00 C ATOM 241 O CYS A 19 3.081 -1.799 2.617 1.00 0.00 O ATOM 242 CB CYS A 19 4.088 -1.350 -0.256 1.00 0.00 C ATOM 243 SG CYS A 19 5.004 -0.733 -1.702 1.00 0.00 S ATOM 0 H CYS A 19 5.716 -2.641 1.255 1.00 0.00 H new ATOM 0 HA CYS A 19 5.017 0.171 0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.108 -2.440 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.043 -1.050 -0.340 1.00 0.00 H new ATOM 248 N SER A 20 3.205 0.440 2.492 1.00 0.00 N ATOM 249 CA SER A 20 2.192 0.679 3.502 1.00 0.00 C ATOM 250 C SER A 20 0.813 0.768 2.864 1.00 0.00 C ATOM 251 O SER A 20 0.660 1.309 1.770 1.00 0.00 O ATOM 252 CB SER A 20 2.524 1.971 4.245 1.00 0.00 C ATOM 253 OG SER A 20 3.879 1.973 4.664 1.00 0.00 O ATOM 0 H SER A 20 3.606 1.289 2.094 1.00 0.00 H new ATOM 0 HA SER A 20 2.181 -0.151 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.337 2.827 3.597 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.870 2.077 5.111 1.00 0.00 H new ATOM 0 HG SER A 20 4.074 2.809 5.137 1.00 0.00 H new ATOM 259 N CYS A 21 -0.189 0.233 3.541 1.00 0.00 N ATOM 260 CA CYS A 21 -1.544 0.263 3.021 1.00 0.00 C ATOM 261 C CYS A 21 -2.144 1.655 3.154 1.00 0.00 C ATOM 262 O CYS A 21 -2.369 2.144 4.260 1.00 0.00 O ATOM 263 CB CYS A 21 -2.428 -0.756 3.742 1.00 0.00 C ATOM 264 SG CYS A 21 -4.173 -0.740 3.208 1.00 0.00 S ATOM 0 H CYS A 21 -0.090 -0.225 4.447 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.499 0.000 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.019 -1.754 3.581 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.386 -0.563 4.814 1.00 0.00 H new ATOM 269 N SER A 22 -2.421 2.271 2.022 1.00 0.00 N ATOM 270 CA SER A 22 -3.026 3.583 1.983 1.00 0.00 C ATOM 271 C SER A 22 -4.394 3.425 1.346 1.00 0.00 C ATOM 272 O SER A 22 -4.734 4.117 0.386 1.00 0.00 O ATOM 273 CB SER A 22 -2.135 4.528 1.185 1.00 0.00 C ATOM 274 OG SER A 22 -0.864 4.655 1.805 1.00 0.00 O ATOM 0 H SER A 22 -2.232 1.873 1.102 1.00 0.00 H new ATOM 0 HA SER A 22 -3.136 4.009 2.980 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.015 4.153 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.609 5.507 1.109 1.00 0.00 H new ATOM 0 HG SER A 22 -0.310 3.880 1.577 1.00 0.00 H new ATOM 280 N TRP A 23 -5.112 2.430 1.886 1.00 0.00 N ATOM 281 CA TRP A 23 -6.438 1.994 1.440 1.00 0.00 C ATOM 282 C TRP A 23 -7.179 3.004 0.567 1.00 0.00 C ATOM 283 O TRP A 23 -7.314 4.180 0.912 1.00 0.00 O ATOM 284 CB TRP A 23 -7.312 1.637 2.647 1.00 0.00 C ATOM 285 CG TRP A 23 -8.538 0.865 2.263 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.680 -0.492 2.248 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.776 1.405 1.786 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.940 -0.828 1.814 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.629 0.320 1.519 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.243 2.703 1.567 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.925 0.500 1.039 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.521 2.879 1.088 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.350 1.785 0.829 1.00 0.00 C ATOM 0 H TRP A 23 -4.768 1.886 2.678 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.257 1.120 0.814 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.725 1.052 3.355 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.609 2.552 3.159 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.915 -1.198 2.535 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.303 -1.777 1.726 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.611 3.555 1.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.570 -0.343 0.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.889 3.879 0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.349 1.956 0.455 1.00 0.00 H new ATOM 304 N PRO A 24 -7.676 2.537 -0.588 1.00 0.00 N ATOM 305 CA PRO A 24 -7.529 1.138 -1.012 1.00 0.00 C ATOM 306 C PRO A 24 -6.170 0.791 -1.642 1.00 0.00 C ATOM 307 O PRO A 24 -5.824 -0.380 -1.753 1.00 0.00 O ATOM 308 CB PRO A 24 -8.638 0.991 -2.048 1.00 0.00 C ATOM 309 CG PRO A 24 -8.748 2.345 -2.665 1.00 0.00 C ATOM 310 CD PRO A 24 -8.436 3.332 -1.569 1.00 0.00 C ATOM 0 HA PRO A 24 -7.589 0.465 -0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.390 0.234 -2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.577 0.687 -1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.051 2.452 -3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.748 2.511 -3.065 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.851 4.173 -1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.345 3.745 -1.132 1.00 0.00 H new ATOM 318 N ILE A 25 -5.421 1.790 -2.091 1.00 0.00 N ATOM 319 CA ILE A 25 -4.134 1.540 -2.742 1.00 0.00 C ATOM 320 C ILE A 25 -2.961 1.563 -1.760 1.00 0.00 C ATOM 321 O ILE A 25 -2.959 2.301 -0.789 1.00 0.00 O ATOM 322 CB ILE A 25 -3.875 2.570 -3.863 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.075 2.639 -4.808 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.611 2.220 -4.640 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.873 3.584 -5.969 1.00 0.00 C ATOM 0 H ILE A 25 -5.677 2.775 -2.019 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.199 0.538 -3.166 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.733 3.547 -3.402 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.282 1.641 -5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.954 2.951 -4.244 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.449 2.960 -5.424 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.757 2.217 -3.963 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.722 1.233 -5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.763 3.583 -6.598 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.696 4.591 -5.592 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.013 3.261 -6.556 1.00 0.00 H new ATOM 337 N CYS A 26 -1.948 0.766 -2.036 1.00 0.00 N ATOM 338 CA CYS A 26 -0.765 0.731 -1.186 1.00 0.00 C ATOM 339 C CYS A 26 0.214 1.818 -1.621 1.00 0.00 C ATOM 340 O CYS A 26 0.459 1.996 -2.818 1.00 0.00 O ATOM 341 CB CYS A 26 -0.093 -0.636 -1.240 1.00 0.00 C ATOM 342 SG CYS A 26 -1.174 -2.011 -0.744 1.00 0.00 S ATOM 0 H CYS A 26 -1.916 0.135 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.073 0.914 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.263 -0.815 -2.255 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.784 -0.624 -0.592 1.00 0.00 H new ATOM 347 N MET A 27 0.763 2.548 -0.658 1.00 0.00 N ATOM 348 CA MET A 27 1.700 3.622 -0.956 1.00 0.00 C ATOM 349 C MET A 27 2.914 3.566 -0.036 1.00 0.00 C ATOM 350 O MET A 27 2.798 3.302 1.161 1.00 0.00 O ATOM 351 CB MET A 27 1.027 4.993 -0.803 1.00 0.00 C ATOM 352 CG MET A 27 -0.266 5.148 -1.588 1.00 0.00 C ATOM 353 SD MET A 27 -0.975 6.799 -1.445 1.00 0.00 S ATOM 354 CE MET A 27 -2.492 6.593 -2.373 1.00 0.00 C ATOM 0 H MET A 27 0.575 2.415 0.336 1.00 0.00 H new ATOM 0 HA MET A 27 2.024 3.487 -1.988 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.820 5.167 0.253 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.727 5.765 -1.122 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.077 4.928 -2.639 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.991 4.414 -1.235 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.112 7.483 -2.260 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.257 6.447 -3.427 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.033 5.724 -1.998 1.00 0.00 H new ATOM 364 N LYS A 28 4.074 3.852 -0.598 1.00 0.00 N ATOM 365 CA LYS A 28 5.309 3.882 0.159 1.00 0.00 C ATOM 366 C LYS A 28 5.677 5.336 0.422 1.00 0.00 C ATOM 367 O LYS A 28 6.133 6.042 -0.477 1.00 0.00 O ATOM 368 CB LYS A 28 6.433 3.156 -0.600 1.00 0.00 C ATOM 369 CG LYS A 28 7.842 3.440 -0.086 1.00 0.00 C ATOM 370 CD LYS A 28 8.201 2.606 1.138 1.00 0.00 C ATOM 371 CE LYS A 28 7.518 3.098 2.405 1.00 0.00 C ATOM 372 NZ LYS A 28 7.949 2.329 3.603 1.00 0.00 N ATOM 0 H LYS A 28 4.185 4.069 -1.588 1.00 0.00 H new ATOM 0 HA LYS A 28 5.174 3.362 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.252 2.082 -0.548 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.382 3.437 -1.652 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.561 3.240 -0.880 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.927 4.498 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.922 1.568 0.960 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.281 2.625 1.282 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.743 4.154 2.552 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.437 3.015 2.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.715 2.866 4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.458 1.413 3.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.976 2.170 3.563 1.00 0.00 H new