USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 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+ -177:sc= -0.233 (180deg=-0.265) 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= 0.0448 USER MOD Single : A 13 THR OG1 : rot 3:sc= 0.52 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 -130:sc= -0.278 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -155:sc= 2.19 (180deg=1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.096 7.421 1.063 1.00 0.00 N ATOM 2 CA GLY A 1 3.263 8.378 0.362 1.00 0.00 C ATOM 3 C GLY A 1 3.237 8.157 -1.139 1.00 0.00 C ATOM 4 O GLY A 1 2.329 8.623 -1.822 1.00 0.00 O ATOM 0 H1 GLY A 1 4.034 7.591 2.087 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.770 6.456 0.852 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.083 7.528 0.754 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.246 8.318 0.750 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.624 9.385 0.569 1.00 0.00 H new ATOM 8 N LEU A 2 4.233 7.451 -1.662 1.00 0.00 N ATOM 9 CA LEU A 2 4.300 7.188 -3.093 1.00 0.00 C ATOM 10 C LEU A 2 3.607 5.875 -3.432 1.00 0.00 C ATOM 11 O LEU A 2 4.047 4.809 -3.009 1.00 0.00 O ATOM 12 CB LEU A 2 5.753 7.148 -3.577 1.00 0.00 C ATOM 13 CG LEU A 2 6.484 8.494 -3.588 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.598 9.589 -4.165 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.972 8.867 -2.195 1.00 0.00 C ATOM 0 H LEU A 2 5.000 7.053 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 2 3.785 8.002 -3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.309 6.458 -2.943 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.770 6.737 -4.587 1.00 0.00 H new ATOM 0 HG LEU A 2 7.358 8.393 -4.231 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.140 10.535 -4.162 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.322 9.332 -5.188 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.697 9.685 -3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.487 9.827 -2.235 1.00 0.00 H new ATOM 0 HD22 LEU A 2 6.120 8.940 -1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.659 8.102 -1.833 1.00 0.00 H new ATOM 27 N PRO A 3 2.515 5.923 -4.210 1.00 0.00 N ATOM 28 CA PRO A 3 1.770 4.722 -4.602 1.00 0.00 C ATOM 29 C PRO A 3 2.480 3.922 -5.692 1.00 0.00 C ATOM 30 O PRO A 3 1.845 3.351 -6.580 1.00 0.00 O ATOM 31 CB PRO A 3 0.447 5.287 -5.118 1.00 0.00 C ATOM 32 CG PRO A 3 0.792 6.644 -5.631 1.00 0.00 C ATOM 33 CD PRO A 3 1.917 7.152 -4.766 1.00 0.00 C ATOM 0 HA PRO A 3 1.657 4.021 -3.775 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.028 4.660 -5.905 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.298 5.341 -4.324 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.096 6.598 -6.677 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.069 7.310 -5.579 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.642 7.723 -5.347 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.550 7.810 -3.978 1.00 0.00 H new ATOM 41 N THR A 4 3.798 3.879 -5.609 1.00 0.00 N ATOM 42 CA THR A 4 4.617 3.160 -6.568 1.00 0.00 C ATOM 43 C THR A 4 4.759 1.692 -6.175 1.00 0.00 C ATOM 44 O THR A 4 5.842 1.113 -6.253 1.00 0.00 O ATOM 45 CB THR A 4 6.006 3.813 -6.671 1.00 0.00 C ATOM 46 OG1 THR A 4 6.645 3.802 -5.387 1.00 0.00 O ATOM 47 CG2 THR A 4 5.877 5.248 -7.156 1.00 0.00 C ATOM 0 H THR A 4 4.331 4.343 -4.873 1.00 0.00 H new ATOM 0 HA THR A 4 4.124 3.208 -7.539 1.00 0.00 H new ATOM 0 HB THR A 4 6.606 3.247 -7.383 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.530 4.217 -5.458 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.867 5.699 -7.225 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.404 5.259 -8.138 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.267 5.816 -6.453 1.00 0.00 H new ATOM 55 N CYS A 5 3.658 1.108 -5.739 1.00 0.00 N ATOM 56 CA CYS A 5 3.645 -0.284 -5.320 1.00 0.00 C ATOM 57 C CYS A 5 2.838 -1.126 -6.296 1.00 0.00 C ATOM 58 O CYS A 5 3.168 -2.279 -6.556 1.00 0.00 O ATOM 59 CB CYS A 5 3.060 -0.403 -3.914 1.00 0.00 C ATOM 60 SG CYS A 5 3.927 0.604 -2.666 1.00 0.00 S ATOM 0 H CYS A 5 2.756 1.578 -5.665 1.00 0.00 H new ATOM 0 HA CYS A 5 4.670 -0.653 -5.309 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.011 -0.107 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.088 -1.448 -3.607 1.00 0.00 H new ATOM 65 N GLY A 6 1.772 -0.536 -6.829 1.00 0.00 N ATOM 66 CA GLY A 6 0.923 -1.243 -7.764 1.00 0.00 C ATOM 67 C GLY A 6 0.137 -2.337 -7.078 1.00 0.00 C ATOM 68 O GLY A 6 0.006 -3.443 -7.597 1.00 0.00 O ATOM 0 H GLY A 6 1.483 0.421 -6.628 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.236 -0.541 -8.236 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.533 -1.674 -8.557 1.00 0.00 H new ATOM 72 N GLU A 7 -0.379 -2.023 -5.900 1.00 0.00 N ATOM 73 CA GLU A 7 -1.146 -2.978 -5.124 1.00 0.00 C ATOM 74 C GLU A 7 -2.357 -2.305 -4.500 1.00 0.00 C ATOM 75 O GLU A 7 -2.335 -1.104 -4.210 1.00 0.00 O ATOM 76 CB GLU A 7 -0.279 -3.586 -4.024 1.00 0.00 C ATOM 77 CG GLU A 7 -0.895 -4.816 -3.378 1.00 0.00 C ATOM 78 CD GLU A 7 -0.113 -5.301 -2.175 1.00 0.00 C ATOM 79 OE1 GLU A 7 0.923 -4.693 -1.845 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.537 -6.292 -1.554 1.00 0.00 O ATOM 0 H GLU A 7 -0.278 -1.108 -5.461 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.483 -3.769 -5.794 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.691 -3.853 -4.443 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.099 -2.833 -3.256 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.917 -4.588 -3.074 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.953 -5.617 -4.115 1.00 0.00 H new ATOM 87 N THR A 8 -3.400 -3.085 -4.288 1.00 0.00 N ATOM 88 CA THR A 8 -4.623 -2.595 -3.688 1.00 0.00 C ATOM 89 C THR A 8 -4.934 -3.401 -2.431 1.00 0.00 C ATOM 90 O THR A 8 -5.300 -4.574 -2.506 1.00 0.00 O ATOM 91 CB THR A 8 -5.795 -2.700 -4.681 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.407 -2.135 -5.939 1.00 0.00 O ATOM 93 CG2 THR A 8 -7.028 -1.977 -4.160 1.00 0.00 C ATOM 0 H THR A 8 -3.422 -4.076 -4.528 1.00 0.00 H new ATOM 0 HA THR A 8 -4.488 -1.546 -3.424 1.00 0.00 H new ATOM 0 HB THR A 8 -6.044 -3.754 -4.804 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.152 -2.203 -6.572 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.837 -2.070 -4.884 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.336 -2.419 -3.213 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.795 -0.923 -4.009 1.00 0.00 H new ATOM 101 N CYS A 9 -4.781 -2.772 -1.278 1.00 0.00 N ATOM 102 CA CYS A 9 -5.035 -3.434 -0.011 1.00 0.00 C ATOM 103 C CYS A 9 -6.487 -3.291 0.408 1.00 0.00 C ATOM 104 O CYS A 9 -6.783 -2.731 1.459 1.00 0.00 O ATOM 105 CB CYS A 9 -4.119 -2.887 1.085 1.00 0.00 C ATOM 106 SG CYS A 9 -4.142 -1.075 1.281 1.00 0.00 S ATOM 0 H CYS A 9 -4.481 -1.801 -1.194 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.822 -4.494 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.402 -3.343 2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.097 -3.201 0.873 1.00 0.00 H new ATOM 111 N THR A 10 -7.391 -3.820 -0.406 1.00 0.00 N ATOM 112 CA THR A 10 -8.812 -3.770 -0.103 1.00 0.00 C ATOM 113 C THR A 10 -9.094 -4.432 1.244 1.00 0.00 C ATOM 114 O THR A 10 -9.954 -3.988 2.002 1.00 0.00 O ATOM 115 CB THR A 10 -9.626 -4.465 -1.205 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.900 -5.600 -1.697 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.922 -3.506 -2.348 1.00 0.00 C ATOM 0 H THR A 10 -7.163 -4.289 -1.283 1.00 0.00 H new ATOM 0 HA THR A 10 -9.111 -2.723 -0.053 1.00 0.00 H new ATOM 0 HB THR A 10 -10.574 -4.794 -0.780 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.422 -6.043 -2.399 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.499 -4.022 -3.115 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.494 -2.658 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.985 -3.150 -2.776 1.00 0.00 H new ATOM 125 N LEU A 11 -8.341 -5.491 1.527 1.00 0.00 N ATOM 126 CA LEU A 11 -8.473 -6.230 2.776 1.00 0.00 C ATOM 127 C LEU A 11 -7.709 -5.538 3.905 1.00 0.00 C ATOM 128 O LEU A 11 -7.983 -5.767 5.081 1.00 0.00 O ATOM 129 CB LEU A 11 -7.959 -7.661 2.601 1.00 0.00 C ATOM 130 CG LEU A 11 -8.686 -8.491 1.539 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.047 -9.864 1.408 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.163 -8.620 1.880 1.00 0.00 C ATOM 0 H LEU A 11 -7.626 -5.859 0.900 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.530 -6.258 3.042 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.900 -7.621 2.345 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.036 -8.177 3.558 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.599 -7.977 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.576 -10.441 0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.003 -9.753 1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.104 -10.384 2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.663 -9.213 1.114 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.272 -9.111 2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.614 -7.629 1.923 1.00 0.00 H new ATOM 144 N GLY A 12 -6.744 -4.698 3.540 1.00 0.00 N ATOM 145 CA GLY A 12 -5.957 -3.993 4.532 1.00 0.00 C ATOM 146 C GLY A 12 -4.602 -4.638 4.745 1.00 0.00 C ATOM 147 O GLY A 12 -4.129 -4.761 5.873 1.00 0.00 O ATOM 0 H GLY A 12 -6.494 -4.494 2.572 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.821 -2.958 4.218 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.500 -3.970 5.477 1.00 0.00 H new ATOM 151 N THR A 13 -3.977 -5.053 3.655 1.00 0.00 N ATOM 152 CA THR A 13 -2.673 -5.694 3.703 1.00 0.00 C ATOM 153 C THR A 13 -1.958 -5.538 2.366 1.00 0.00 C ATOM 154 O THR A 13 -2.559 -5.753 1.315 1.00 0.00 O ATOM 155 CB THR A 13 -2.808 -7.198 4.032 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.332 -7.367 5.355 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.469 -7.917 3.913 1.00 0.00 C ATOM 0 H THR A 13 -4.358 -4.955 2.714 1.00 0.00 H new ATOM 0 HA THR A 13 -2.093 -5.210 4.488 1.00 0.00 H new ATOM 0 HB THR A 13 -3.495 -7.637 3.308 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.529 -6.489 5.743 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.600 -8.973 4.151 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.093 -7.819 2.895 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.755 -7.474 4.608 1.00 0.00 H new ATOM 165 N CYS A 14 -0.683 -5.172 2.414 1.00 0.00 N ATOM 166 CA CYS A 14 0.107 -5.009 1.205 1.00 0.00 C ATOM 167 C CYS A 14 1.296 -5.958 1.241 1.00 0.00 C ATOM 168 O CYS A 14 2.134 -5.878 2.143 1.00 0.00 O ATOM 169 CB CYS A 14 0.593 -3.565 1.070 1.00 0.00 C ATOM 170 SG CYS A 14 -0.734 -2.322 1.188 1.00 0.00 S ATOM 0 H CYS A 14 -0.176 -4.983 3.279 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.517 -5.243 0.343 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.332 -3.367 1.846 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.099 -3.451 0.111 1.00 0.00 H new ATOM 175 N TYR A 15 1.361 -6.858 0.272 1.00 0.00 N ATOM 176 CA TYR A 15 2.448 -7.822 0.202 1.00 0.00 C ATOM 177 C TYR A 15 3.687 -7.202 -0.438 1.00 0.00 C ATOM 178 O TYR A 15 4.799 -7.702 -0.259 1.00 0.00 O ATOM 179 CB TYR A 15 2.017 -9.100 -0.537 1.00 0.00 C ATOM 180 CG TYR A 15 1.548 -8.896 -1.963 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.433 -8.520 -2.966 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.218 -9.098 -2.306 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.010 -8.344 -4.265 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.216 -8.927 -3.607 1.00 0.00 C ATOM 185 CZ TYR A 15 0.683 -8.548 -4.583 1.00 0.00 C ATOM 186 OH TYR A 15 0.256 -8.376 -5.880 1.00 0.00 O ATOM 0 H TYR A 15 0.674 -6.941 -0.477 1.00 0.00 H new ATOM 0 HA TYR A 15 2.706 -8.107 1.222 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.856 -9.796 -0.544 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.214 -9.573 0.028 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.473 -8.363 -2.722 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.488 -9.393 -1.544 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.713 -8.048 -5.030 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.254 -9.089 -3.859 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.705 -8.560 -5.935 1.00 0.00 H new ATOM 196 N VAL A 16 3.492 -6.116 -1.187 1.00 0.00 N ATOM 197 CA VAL A 16 4.601 -5.441 -1.845 1.00 0.00 C ATOM 198 C VAL A 16 5.580 -4.911 -0.798 1.00 0.00 C ATOM 199 O VAL A 16 5.183 -4.269 0.177 1.00 0.00 O ATOM 200 CB VAL A 16 4.127 -4.292 -2.769 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.310 -3.574 -3.400 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.209 -4.830 -3.857 1.00 0.00 C ATOM 0 H VAL A 16 2.580 -5.690 -1.350 1.00 0.00 H new ATOM 0 HA VAL A 16 5.102 -6.173 -2.478 1.00 0.00 H new ATOM 0 HB VAL A 16 3.576 -3.577 -2.158 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.948 -2.772 -4.044 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.941 -3.154 -2.617 1.00 0.00 H new ATOM 0 HG13 VAL A 16 5.891 -4.281 -3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.885 -4.010 -4.498 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.746 -5.567 -4.454 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.338 -5.299 -3.399 1.00 0.00 H new ATOM 212 N PRO A 17 6.872 -5.222 -0.981 1.00 0.00 N ATOM 213 CA PRO A 17 7.939 -4.836 -0.057 1.00 0.00 C ATOM 214 C PRO A 17 7.898 -3.368 0.359 1.00 0.00 C ATOM 215 O PRO A 17 7.741 -2.467 -0.476 1.00 0.00 O ATOM 216 CB PRO A 17 9.235 -5.144 -0.824 1.00 0.00 C ATOM 217 CG PRO A 17 8.826 -5.623 -2.182 1.00 0.00 C ATOM 218 CD PRO A 17 7.380 -6.023 -2.095 1.00 0.00 C ATOM 0 HA PRO A 17 7.844 -5.381 0.882 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.861 -4.255 -0.899 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.821 -5.903 -0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.964 -4.837 -2.925 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.441 -6.467 -2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.847 -5.807 -3.021 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.269 -7.091 -1.905 1.00 0.00 H new ATOM 226 N ASP A 18 8.056 -3.166 1.675 1.00 0.00 N ATOM 227 CA ASP A 18 8.064 -1.848 2.325 1.00 0.00 C ATOM 228 C ASP A 18 6.950 -0.925 1.835 1.00 0.00 C ATOM 229 O ASP A 18 7.115 0.293 1.787 1.00 0.00 O ATOM 230 CB ASP A 18 9.439 -1.136 2.247 1.00 0.00 C ATOM 231 CG ASP A 18 10.286 -1.480 1.030 1.00 0.00 C ATOM 232 OD1 ASP A 18 10.693 -2.650 0.888 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.555 -0.572 0.216 1.00 0.00 O ATOM 0 H ASP A 18 8.185 -3.934 2.333 1.00 0.00 H new ATOM 0 HA ASP A 18 7.868 -2.063 3.375 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.272 -0.059 2.259 1.00 0.00 H new ATOM 0 HB3 ASP A 18 10.007 -1.381 3.144 1.00 0.00 H new ATOM 238 N CYS A 19 5.802 -1.496 1.511 1.00 0.00 N ATOM 239 CA CYS A 19 4.670 -0.700 1.069 1.00 0.00 C ATOM 240 C CYS A 19 3.589 -0.667 2.140 1.00 0.00 C ATOM 241 O CYS A 19 3.172 -1.703 2.656 1.00 0.00 O ATOM 242 CB CYS A 19 4.113 -1.224 -0.253 1.00 0.00 C ATOM 243 SG CYS A 19 5.108 -0.733 -1.700 1.00 0.00 S ATOM 0 H CYS A 19 5.630 -2.501 1.545 1.00 0.00 H new ATOM 0 HA CYS A 19 5.017 0.320 0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.058 -2.312 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.094 -0.858 -0.380 1.00 0.00 H new ATOM 248 N SER A 20 3.155 0.534 2.480 1.00 0.00 N ATOM 249 CA SER A 20 2.137 0.727 3.495 1.00 0.00 C ATOM 250 C SER A 20 0.749 0.777 2.869 1.00 0.00 C ATOM 251 O SER A 20 0.571 1.305 1.773 1.00 0.00 O ATOM 252 CB SER A 20 2.420 2.023 4.253 1.00 0.00 C ATOM 253 OG SER A 20 3.745 2.030 4.754 1.00 0.00 O ATOM 0 H SER A 20 3.497 1.399 2.062 1.00 0.00 H new ATOM 0 HA SER A 20 2.164 -0.115 4.187 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.271 2.877 3.592 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.714 2.130 5.076 1.00 0.00 H new ATOM 0 HG SER A 20 3.909 2.868 5.235 1.00 0.00 H new ATOM 259 N CYS A 21 -0.232 0.230 3.566 1.00 0.00 N ATOM 260 CA CYS A 21 -1.594 0.230 3.063 1.00 0.00 C ATOM 261 C CYS A 21 -2.218 1.610 3.200 1.00 0.00 C ATOM 262 O CYS A 21 -2.510 2.066 4.306 1.00 0.00 O ATOM 263 CB CYS A 21 -2.449 -0.804 3.803 1.00 0.00 C ATOM 264 SG CYS A 21 -4.203 -0.821 3.296 1.00 0.00 S ATOM 0 H CYS A 21 -0.112 -0.217 4.475 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.559 -0.037 2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.025 -1.795 3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.393 -0.607 4.874 1.00 0.00 H new ATOM 269 N SER A 22 -2.437 2.257 2.073 1.00 0.00 N ATOM 270 CA SER A 22 -3.052 3.565 2.043 1.00 0.00 C ATOM 271 C SER A 22 -4.422 3.403 1.410 1.00 0.00 C ATOM 272 O SER A 22 -4.764 4.093 0.448 1.00 0.00 O ATOM 273 CB SER A 22 -2.171 4.521 1.245 1.00 0.00 C ATOM 274 OG SER A 22 -0.886 4.625 1.841 1.00 0.00 O ATOM 0 H SER A 22 -2.193 1.889 1.153 1.00 0.00 H new ATOM 0 HA SER A 22 -3.161 3.984 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.075 4.166 0.219 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.639 5.505 1.200 1.00 0.00 H new ATOM 0 HG SER A 22 -0.651 5.570 1.949 1.00 0.00 H new ATOM 280 N TRP A 23 -5.140 2.410 1.954 1.00 0.00 N ATOM 281 CA TRP A 23 -6.465 1.978 1.507 1.00 0.00 C ATOM 282 C TRP A 23 -7.208 3.001 0.653 1.00 0.00 C ATOM 283 O TRP A 23 -7.354 4.169 1.023 1.00 0.00 O ATOM 284 CB TRP A 23 -7.335 1.602 2.710 1.00 0.00 C ATOM 285 CG TRP A 23 -8.566 0.840 2.316 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.716 -0.515 2.281 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.801 1.394 1.849 1.00 0.00 C ATOM 288 NE1 TRP A 23 -9.978 -0.838 1.842 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.661 0.318 1.566 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.263 2.697 1.651 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.956 0.511 1.090 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.541 2.887 1.177 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.375 1.801 0.901 1.00 0.00 C ATOM 0 H TRP A 23 -4.798 1.868 2.747 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.285 1.113 0.869 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.748 1.002 3.405 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.627 2.509 3.240 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.955 -1.230 2.558 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.346 -1.784 1.739 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.627 3.543 1.867 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.605 -0.326 0.878 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.905 3.891 1.016 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.373 1.983 0.530 1.00 0.00 H new ATOM 304 N PRO A 24 -7.695 2.555 -0.514 1.00 0.00 N ATOM 305 CA PRO A 24 -7.534 1.167 -0.964 1.00 0.00 C ATOM 306 C PRO A 24 -6.173 0.850 -1.607 1.00 0.00 C ATOM 307 O PRO A 24 -5.804 -0.313 -1.725 1.00 0.00 O ATOM 308 CB PRO A 24 -8.647 1.028 -1.997 1.00 0.00 C ATOM 309 CG PRO A 24 -8.771 2.391 -2.591 1.00 0.00 C ATOM 310 CD PRO A 24 -8.456 3.364 -1.483 1.00 0.00 C ATOM 0 HA PRO A 24 -7.582 0.476 -0.123 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.396 0.285 -2.754 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.581 0.709 -1.535 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.082 2.516 -3.426 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.776 2.556 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.871 4.209 -1.846 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.364 3.772 -1.039 1.00 0.00 H new ATOM 318 N ILE A 25 -5.447 1.864 -2.056 1.00 0.00 N ATOM 319 CA ILE A 25 -4.159 1.646 -2.721 1.00 0.00 C ATOM 320 C ILE A 25 -2.985 1.607 -1.738 1.00 0.00 C ATOM 321 O ILE A 25 -2.980 2.287 -0.726 1.00 0.00 O ATOM 322 CB ILE A 25 -3.892 2.735 -3.781 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.096 2.871 -4.715 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.635 2.418 -4.582 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.887 3.880 -5.822 1.00 0.00 C ATOM 0 H ILE A 25 -5.721 2.843 -1.975 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.231 0.670 -3.202 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.737 3.683 -3.265 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.316 1.899 -5.156 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.969 3.160 -4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.468 3.200 -5.323 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.779 2.366 -3.910 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.758 1.460 -5.088 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.779 3.925 -6.446 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.697 4.862 -5.388 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.033 3.581 -6.430 1.00 0.00 H new ATOM 337 N CYS A 26 -1.974 0.824 -2.059 1.00 0.00 N ATOM 338 CA CYS A 26 -0.793 0.739 -1.210 1.00 0.00 C ATOM 339 C CYS A 26 0.226 1.796 -1.628 1.00 0.00 C ATOM 340 O CYS A 26 0.514 1.954 -2.819 1.00 0.00 O ATOM 341 CB CYS A 26 -0.169 -0.654 -1.274 1.00 0.00 C ATOM 342 SG CYS A 26 -1.282 -1.990 -0.739 1.00 0.00 S ATOM 0 H CYS A 26 -1.942 0.240 -2.895 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.097 0.924 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.152 -0.850 -2.297 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.725 -0.669 -0.651 1.00 0.00 H new ATOM 347 N MET A 27 0.764 2.520 -0.654 1.00 0.00 N ATOM 348 CA MET A 27 1.743 3.563 -0.927 1.00 0.00 C ATOM 349 C MET A 27 2.985 3.375 -0.068 1.00 0.00 C ATOM 350 O MET A 27 2.901 3.019 1.107 1.00 0.00 O ATOM 351 CB MET A 27 1.159 4.956 -0.659 1.00 0.00 C ATOM 352 CG MET A 27 -0.137 5.242 -1.397 1.00 0.00 C ATOM 353 SD MET A 27 -0.704 6.938 -1.177 1.00 0.00 S ATOM 354 CE MET A 27 -2.247 6.897 -2.085 1.00 0.00 C ATOM 0 H MET A 27 0.538 2.403 0.334 1.00 0.00 H new ATOM 0 HA MET A 27 2.012 3.485 -1.980 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.986 5.065 0.412 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.897 5.707 -0.940 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.004 5.046 -2.460 1.00 0.00 H new ATOM 0 HG3 MET A 27 -0.909 4.557 -1.046 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.721 7.878 -2.042 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.051 6.634 -3.124 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.910 6.154 -1.642 1.00 0.00 H new ATOM 364 N LYS A 28 4.131 3.645 -0.655 1.00 0.00 N ATOM 365 CA LYS A 28 5.397 3.546 0.036 1.00 0.00 C ATOM 366 C LYS A 28 5.879 4.946 0.369 1.00 0.00 C ATOM 367 O LYS A 28 6.319 5.687 -0.511 1.00 0.00 O ATOM 368 CB LYS A 28 6.410 2.793 -0.832 1.00 0.00 C ATOM 369 CG LYS A 28 7.858 2.970 -0.411 1.00 0.00 C ATOM 370 CD LYS A 28 8.607 1.653 -0.471 1.00 0.00 C ATOM 371 CE LYS A 28 8.454 0.968 -1.821 1.00 0.00 C ATOM 372 NZ LYS A 28 8.998 -0.415 -1.799 1.00 0.00 N ATOM 0 H LYS A 28 4.210 3.940 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 28 5.281 2.985 0.963 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.167 1.731 -0.812 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.302 3.126 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.343 3.698 -1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.899 3.370 0.602 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.664 1.828 -0.272 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.240 0.992 0.314 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.400 0.940 -2.098 1.00 0.00 H new ATOM 0 HE3 LYS A 28 8.969 1.550 -2.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 9.271 -0.696 -2.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.832 -0.450 -1.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.272 -1.068 -1.440 1.00 0.00 H new