USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0546 (180deg=-0.0546) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.253 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 13 THR OG1 : rot 6:sc= 0.625 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= -0.266 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 159:sc= -0.777 (180deg=-2.12!) USER MOD Single : A 29 ASN : amide:sc= -2.41! C(o=-2.4!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.629 7.767 0.763 1.00 0.00 N ATOM 2 CA GLY A 1 2.717 8.601 0.003 1.00 0.00 C ATOM 3 C GLY A 1 2.732 8.298 -1.485 1.00 0.00 C ATOM 4 O GLY A 1 1.797 8.648 -2.200 1.00 0.00 O ATOM 0 H2 GLY A 1 3.574 8.021 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.705 8.465 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.978 9.648 0.157 1.00 0.00 H new ATOM 8 N LEU A 2 3.792 7.653 -1.957 1.00 0.00 N ATOM 9 CA LEU A 2 3.901 7.321 -3.372 1.00 0.00 C ATOM 10 C LEU A 2 3.285 5.957 -3.659 1.00 0.00 C ATOM 11 O LEU A 2 3.772 4.935 -3.176 1.00 0.00 O ATOM 12 CB LEU A 2 5.362 7.339 -3.829 1.00 0.00 C ATOM 13 CG LEU A 2 5.987 8.729 -3.985 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.053 9.661 -4.742 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.362 9.319 -2.633 1.00 0.00 C ATOM 0 H LEU A 2 4.582 7.352 -1.386 1.00 0.00 H new ATOM 0 HA LEU A 2 3.352 8.078 -3.931 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.956 6.771 -3.113 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.432 6.819 -4.784 1.00 0.00 H new ATOM 0 HG LEU A 2 6.902 8.619 -4.566 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.519 10.642 -4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.856 9.252 -5.733 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.115 9.758 -4.196 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.803 10.305 -2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.469 9.407 -2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.083 8.668 -2.139 1.00 0.00 H new ATOM 27 N PRO A 3 2.207 5.915 -4.453 1.00 0.00 N ATOM 28 CA PRO A 3 1.530 4.665 -4.804 1.00 0.00 C ATOM 29 C PRO A 3 2.259 3.897 -5.903 1.00 0.00 C ATOM 30 O PRO A 3 1.639 3.330 -6.802 1.00 0.00 O ATOM 31 CB PRO A 3 0.163 5.142 -5.289 1.00 0.00 C ATOM 32 CG PRO A 3 0.417 6.494 -5.863 1.00 0.00 C ATOM 33 CD PRO A 3 1.559 7.086 -5.074 1.00 0.00 C ATOM 0 HA PRO A 3 1.483 3.969 -3.966 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.250 4.465 -6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.554 5.188 -4.470 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.671 6.425 -6.921 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.472 7.120 -5.789 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.250 7.630 -5.718 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.202 7.790 -4.322 1.00 0.00 H new ATOM 41 N THR A 4 3.579 3.882 -5.819 1.00 0.00 N ATOM 42 CA THR A 4 4.410 3.198 -6.795 1.00 0.00 C ATOM 43 C THR A 4 4.577 1.722 -6.450 1.00 0.00 C ATOM 44 O THR A 4 5.539 1.078 -6.865 1.00 0.00 O ATOM 45 CB THR A 4 5.788 3.875 -6.872 1.00 0.00 C ATOM 46 OG1 THR A 4 6.404 3.869 -5.576 1.00 0.00 O ATOM 47 CG2 THR A 4 5.644 5.309 -7.352 1.00 0.00 C ATOM 0 H THR A 4 4.103 4.342 -5.075 1.00 0.00 H new ATOM 0 HA THR A 4 3.914 3.263 -7.764 1.00 0.00 H new ATOM 0 HB THR A 4 6.409 3.323 -7.577 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.283 4.300 -5.629 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.627 5.776 -7.402 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.188 5.317 -8.342 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.013 5.864 -6.657 1.00 0.00 H new ATOM 55 N CYS A 5 3.633 1.197 -5.686 1.00 0.00 N ATOM 56 CA CYS A 5 3.665 -0.198 -5.277 1.00 0.00 C ATOM 57 C CYS A 5 2.943 -1.076 -6.286 1.00 0.00 C ATOM 58 O CYS A 5 3.313 -2.228 -6.499 1.00 0.00 O ATOM 59 CB CYS A 5 3.018 -0.356 -3.903 1.00 0.00 C ATOM 60 SG CYS A 5 3.825 0.614 -2.591 1.00 0.00 S ATOM 0 H CYS A 5 2.830 1.719 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 5 4.707 -0.513 -5.226 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.971 -0.059 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.034 -1.410 -3.624 1.00 0.00 H new ATOM 65 N GLY A 6 1.895 -0.526 -6.890 1.00 0.00 N ATOM 66 CA GLY A 6 1.115 -1.279 -7.851 1.00 0.00 C ATOM 67 C GLY A 6 0.324 -2.369 -7.164 1.00 0.00 C ATOM 68 O GLY A 6 0.199 -3.481 -7.672 1.00 0.00 O ATOM 0 H GLY A 6 1.573 0.428 -6.730 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.437 -0.610 -8.380 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.776 -1.719 -8.598 1.00 0.00 H new ATOM 72 N GLU A 7 -0.203 -2.037 -5.994 1.00 0.00 N ATOM 73 CA GLU A 7 -0.976 -2.976 -5.203 1.00 0.00 C ATOM 74 C GLU A 7 -2.156 -2.268 -4.559 1.00 0.00 C ATOM 75 O GLU A 7 -2.081 -1.079 -4.236 1.00 0.00 O ATOM 76 CB GLU A 7 -0.105 -3.589 -4.108 1.00 0.00 C ATOM 77 CG GLU A 7 -0.724 -4.812 -3.449 1.00 0.00 C ATOM 78 CD GLU A 7 0.021 -5.251 -2.206 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.029 -4.610 -1.848 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.404 -6.239 -1.577 1.00 0.00 O ATOM 0 H GLU A 7 -0.106 -1.114 -5.571 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.338 -3.765 -5.863 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.859 -3.866 -4.535 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.089 -2.835 -3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.759 -4.593 -3.188 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.743 -5.634 -4.165 1.00 0.00 H new ATOM 87 N THR A 8 -3.230 -3.005 -4.362 1.00 0.00 N ATOM 88 CA THR A 8 -4.422 -2.470 -3.740 1.00 0.00 C ATOM 89 C THR A 8 -4.771 -3.288 -2.505 1.00 0.00 C ATOM 90 O THR A 8 -5.139 -4.460 -2.610 1.00 0.00 O ATOM 91 CB THR A 8 -5.614 -2.475 -4.717 1.00 0.00 C ATOM 92 OG1 THR A 8 -5.714 -3.755 -5.355 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.463 -1.385 -5.768 1.00 0.00 C ATOM 0 H THR A 8 -3.301 -3.987 -4.627 1.00 0.00 H new ATOM 0 HA THR A 8 -4.219 -1.438 -3.454 1.00 0.00 H new ATOM 0 HB THR A 8 -6.523 -2.279 -4.149 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.546 -4.462 -4.698 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.317 -1.411 -6.444 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.417 -0.412 -5.279 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.547 -1.550 -6.335 1.00 0.00 H new ATOM 101 N CYS A 9 -4.652 -2.677 -1.340 1.00 0.00 N ATOM 102 CA CYS A 9 -4.949 -3.361 -0.096 1.00 0.00 C ATOM 103 C CYS A 9 -6.414 -3.223 0.273 1.00 0.00 C ATOM 104 O CYS A 9 -6.747 -2.691 1.326 1.00 0.00 O ATOM 105 CB CYS A 9 -4.072 -2.838 1.041 1.00 0.00 C ATOM 106 SG CYS A 9 -4.119 -1.032 1.278 1.00 0.00 S ATOM 0 H CYS A 9 -4.352 -1.708 -1.230 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.730 -4.418 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.380 -3.320 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.041 -3.138 0.853 1.00 0.00 H new ATOM 111 N THR A 10 -7.288 -3.724 -0.588 1.00 0.00 N ATOM 112 CA THR A 10 -8.719 -3.674 -0.341 1.00 0.00 C ATOM 113 C THR A 10 -9.056 -4.378 0.972 1.00 0.00 C ATOM 114 O THR A 10 -9.953 -3.960 1.703 1.00 0.00 O ATOM 115 CB THR A 10 -9.490 -4.325 -1.500 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.786 -5.489 -1.954 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.663 -3.346 -2.651 1.00 0.00 C ATOM 0 H THR A 10 -7.028 -4.171 -1.467 1.00 0.00 H new ATOM 0 HA THR A 10 -9.018 -2.628 -0.267 1.00 0.00 H new ATOM 0 HB THR A 10 -10.478 -4.612 -1.141 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.280 -5.903 -2.692 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.211 -3.829 -3.460 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.218 -2.474 -2.306 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.684 -3.033 -3.013 1.00 0.00 H new ATOM 125 N LEU A 11 -8.310 -5.440 1.258 1.00 0.00 N ATOM 126 CA LEU A 11 -8.489 -6.213 2.479 1.00 0.00 C ATOM 127 C LEU A 11 -7.771 -5.550 3.656 1.00 0.00 C ATOM 128 O LEU A 11 -8.093 -5.805 4.813 1.00 0.00 O ATOM 129 CB LEU A 11 -7.968 -7.639 2.285 1.00 0.00 C ATOM 130 CG LEU A 11 -8.651 -8.437 1.173 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.010 -9.809 1.031 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.142 -8.572 1.450 1.00 0.00 C ATOM 0 H LEU A 11 -7.567 -5.787 0.651 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.555 -6.250 2.703 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.900 -7.593 2.073 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.084 -8.182 3.223 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.523 -7.897 0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.508 -10.363 0.235 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.954 -9.694 0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.107 -10.355 1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.611 -9.143 0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.291 -9.089 2.398 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.594 -7.581 1.502 1.00 0.00 H new ATOM 144 N GLY A 12 -6.792 -4.702 3.349 1.00 0.00 N ATOM 145 CA GLY A 12 -6.044 -4.021 4.389 1.00 0.00 C ATOM 146 C GLY A 12 -4.695 -4.665 4.639 1.00 0.00 C ATOM 147 O GLY A 12 -4.263 -4.806 5.781 1.00 0.00 O ATOM 0 H GLY A 12 -6.504 -4.475 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.900 -2.978 4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.623 -4.025 5.312 1.00 0.00 H new ATOM 151 N THR A 13 -4.030 -5.060 3.564 1.00 0.00 N ATOM 152 CA THR A 13 -2.725 -5.697 3.650 1.00 0.00 C ATOM 153 C THR A 13 -1.970 -5.546 2.334 1.00 0.00 C ATOM 154 O THR A 13 -2.530 -5.790 1.267 1.00 0.00 O ATOM 155 CB THR A 13 -2.865 -7.201 3.979 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.397 -7.370 5.299 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.527 -7.924 3.865 1.00 0.00 C ATOM 0 H THR A 13 -4.378 -4.949 2.612 1.00 0.00 H new ATOM 0 HA THR A 13 -2.170 -5.206 4.449 1.00 0.00 H new ATOM 0 HB THR A 13 -3.550 -7.638 3.252 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.636 -6.495 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.662 -8.979 4.103 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.147 -7.827 2.848 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.815 -7.483 4.562 1.00 0.00 H new ATOM 165 N CYS A 14 -0.705 -5.152 2.418 1.00 0.00 N ATOM 166 CA CYS A 14 0.124 -4.994 1.234 1.00 0.00 C ATOM 167 C CYS A 14 1.300 -5.954 1.311 1.00 0.00 C ATOM 168 O CYS A 14 2.094 -5.896 2.252 1.00 0.00 O ATOM 169 CB CYS A 14 0.626 -3.556 1.119 1.00 0.00 C ATOM 170 SG CYS A 14 -0.698 -2.306 1.171 1.00 0.00 S ATOM 0 H CYS A 14 -0.232 -4.936 3.296 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.472 -5.219 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.329 -3.361 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.178 -3.448 0.185 1.00 0.00 H new ATOM 175 N TYR A 15 1.400 -6.844 0.336 1.00 0.00 N ATOM 176 CA TYR A 15 2.480 -7.819 0.310 1.00 0.00 C ATOM 177 C TYR A 15 3.759 -7.211 -0.256 1.00 0.00 C ATOM 178 O TYR A 15 4.852 -7.725 -0.017 1.00 0.00 O ATOM 179 CB TYR A 15 2.073 -9.088 -0.457 1.00 0.00 C ATOM 180 CG TYR A 15 1.687 -8.874 -1.905 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.634 -8.511 -2.855 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.373 -9.042 -2.319 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.284 -8.321 -4.175 1.00 0.00 C ATOM 184 CE2 TYR A 15 0.013 -8.852 -3.640 1.00 0.00 C ATOM 185 CZ TYR A 15 0.972 -8.492 -4.564 1.00 0.00 C ATOM 186 OH TYR A 15 0.618 -8.304 -5.881 1.00 0.00 O ATOM 0 H TYR A 15 0.749 -6.912 -0.446 1.00 0.00 H new ATOM 0 HA TYR A 15 2.683 -8.113 1.340 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.901 -9.796 -0.420 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.233 -9.552 0.061 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.662 -8.375 -2.554 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.380 -9.325 -1.598 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.033 -8.040 -4.900 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.014 -8.985 -3.947 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.343 -8.465 -5.988 1.00 0.00 H new ATOM 196 N VAL A 16 3.620 -6.119 -1.011 1.00 0.00 N ATOM 197 CA VAL A 16 4.779 -5.459 -1.597 1.00 0.00 C ATOM 198 C VAL A 16 5.697 -4.949 -0.487 1.00 0.00 C ATOM 199 O VAL A 16 5.251 -4.289 0.455 1.00 0.00 O ATOM 200 CB VAL A 16 4.384 -4.301 -2.545 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.620 -3.639 -3.138 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.481 -4.807 -3.658 1.00 0.00 C ATOM 0 H VAL A 16 2.725 -5.680 -1.227 1.00 0.00 H new ATOM 0 HA VAL A 16 5.307 -6.196 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 16 3.841 -3.559 -1.960 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.316 -2.829 -3.801 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.239 -3.239 -2.335 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.191 -4.375 -3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.214 -3.979 -4.314 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.005 -5.571 -4.233 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.576 -5.235 -3.226 1.00 0.00 H new ATOM 212 N PRO A 17 6.987 -5.298 -0.571 1.00 0.00 N ATOM 213 CA PRO A 17 7.988 -4.933 0.432 1.00 0.00 C ATOM 214 C PRO A 17 8.017 -3.445 0.777 1.00 0.00 C ATOM 215 O PRO A 17 8.171 -2.589 -0.095 1.00 0.00 O ATOM 216 CB PRO A 17 9.324 -5.363 -0.194 1.00 0.00 C ATOM 217 CG PRO A 17 9.018 -5.781 -1.596 1.00 0.00 C ATOM 218 CD PRO A 17 7.557 -6.122 -1.641 1.00 0.00 C ATOM 0 HA PRO A 17 7.764 -5.420 1.381 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.041 -4.542 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.770 -6.184 0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.249 -4.979 -2.297 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.624 -6.640 -1.884 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.118 -5.884 -2.610 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.386 -7.184 -1.466 1.00 0.00 H new ATOM 226 N ASP A 18 7.885 -3.176 2.078 1.00 0.00 N ATOM 227 CA ASP A 18 7.909 -1.821 2.649 1.00 0.00 C ATOM 228 C ASP A 18 6.741 -0.946 2.172 1.00 0.00 C ATOM 229 O ASP A 18 6.720 0.263 2.409 1.00 0.00 O ATOM 230 CB ASP A 18 9.241 -1.123 2.336 1.00 0.00 C ATOM 231 CG ASP A 18 9.492 0.065 3.244 1.00 0.00 C ATOM 232 OD1 ASP A 18 8.855 0.146 4.315 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.308 0.939 2.884 1.00 0.00 O ATOM 0 H ASP A 18 7.756 -3.905 2.780 1.00 0.00 H new ATOM 0 HA ASP A 18 7.801 -1.944 3.727 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.057 -1.838 2.441 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.240 -0.791 1.298 1.00 0.00 H new ATOM 238 N CYS A 19 5.756 -1.536 1.522 1.00 0.00 N ATOM 239 CA CYS A 19 4.620 -0.757 1.061 1.00 0.00 C ATOM 240 C CYS A 19 3.535 -0.690 2.123 1.00 0.00 C ATOM 241 O CYS A 19 3.091 -1.706 2.654 1.00 0.00 O ATOM 242 CB CYS A 19 4.078 -1.299 -0.255 1.00 0.00 C ATOM 243 SG CYS A 19 5.039 -0.740 -1.696 1.00 0.00 S ATOM 0 H CYS A 19 5.717 -2.532 1.304 1.00 0.00 H new ATOM 0 HA CYS A 19 4.965 0.261 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.080 -2.389 -0.223 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.041 -0.986 -0.372 1.00 0.00 H new ATOM 248 N SER A 20 3.132 0.529 2.439 1.00 0.00 N ATOM 249 CA SER A 20 2.116 0.769 3.445 1.00 0.00 C ATOM 250 C SER A 20 0.728 0.795 2.820 1.00 0.00 C ATOM 251 O SER A 20 0.549 1.279 1.703 1.00 0.00 O ATOM 252 CB SER A 20 2.410 2.093 4.146 1.00 0.00 C ATOM 253 OG SER A 20 3.765 2.146 4.564 1.00 0.00 O ATOM 0 H SER A 20 3.499 1.376 2.006 1.00 0.00 H new ATOM 0 HA SER A 20 2.137 -0.042 4.173 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.199 2.923 3.471 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.753 2.208 5.008 1.00 0.00 H new ATOM 0 HG SER A 20 3.937 3.002 5.010 1.00 0.00 H new ATOM 259 N CYS A 21 -0.250 0.272 3.540 1.00 0.00 N ATOM 260 CA CYS A 21 -1.612 0.245 3.044 1.00 0.00 C ATOM 261 C CYS A 21 -2.254 1.620 3.144 1.00 0.00 C ATOM 262 O CYS A 21 -2.571 2.094 4.233 1.00 0.00 O ATOM 263 CB CYS A 21 -2.453 -0.776 3.813 1.00 0.00 C ATOM 264 SG CYS A 21 -4.202 -0.832 3.299 1.00 0.00 S ATOM 0 H CYS A 21 -0.126 -0.138 4.466 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.575 -0.049 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.014 -1.765 3.682 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.405 -0.544 4.877 1.00 0.00 H new ATOM 269 N SER A 22 -2.464 2.238 2.000 1.00 0.00 N ATOM 270 CA SER A 22 -3.099 3.537 1.929 1.00 0.00 C ATOM 271 C SER A 22 -4.459 3.343 1.280 1.00 0.00 C ATOM 272 O SER A 22 -4.792 3.996 0.289 1.00 0.00 O ATOM 273 CB SER A 22 -2.216 4.486 1.123 1.00 0.00 C ATOM 274 OG SER A 22 -0.943 4.623 1.736 1.00 0.00 O ATOM 0 H SER A 22 -2.199 1.853 1.093 1.00 0.00 H new ATOM 0 HA SER A 22 -3.232 3.977 2.917 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.098 4.108 0.107 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.696 5.462 1.046 1.00 0.00 H new ATOM 0 HG SER A 22 -0.723 5.574 1.824 1.00 0.00 H new ATOM 280 N TRP A 23 -5.181 2.364 1.844 1.00 0.00 N ATOM 281 CA TRP A 23 -6.499 1.911 1.390 1.00 0.00 C ATOM 282 C TRP A 23 -7.253 2.927 0.534 1.00 0.00 C ATOM 283 O TRP A 23 -7.382 4.099 0.893 1.00 0.00 O ATOM 284 CB TRP A 23 -7.364 1.529 2.598 1.00 0.00 C ATOM 285 CG TRP A 23 -8.597 0.767 2.214 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.746 -0.587 2.180 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.837 1.321 1.762 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.011 -0.912 1.750 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.698 0.246 1.483 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.300 2.626 1.573 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -11.996 0.439 1.019 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.584 2.815 1.111 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.418 1.730 0.838 1.00 0.00 C ATOM 0 H TRP A 23 -4.849 1.848 2.659 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.311 1.048 0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.771 0.928 3.288 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.654 2.434 3.132 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.982 -1.301 2.451 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.378 -1.858 1.646 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.662 3.471 1.785 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.646 -0.397 0.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.951 3.819 0.958 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.419 1.912 0.476 1.00 0.00 H new ATOM 304 N PRO A 24 -7.765 2.474 -0.624 1.00 0.00 N ATOM 305 CA PRO A 24 -7.632 1.079 -1.074 1.00 0.00 C ATOM 306 C PRO A 24 -6.317 0.750 -1.789 1.00 0.00 C ATOM 307 O PRO A 24 -6.105 -0.393 -2.187 1.00 0.00 O ATOM 308 CB PRO A 24 -8.778 0.949 -2.064 1.00 0.00 C ATOM 309 CG PRO A 24 -8.898 2.307 -2.670 1.00 0.00 C ATOM 310 CD PRO A 24 -8.538 3.286 -1.582 1.00 0.00 C ATOM 0 HA PRO A 24 -7.646 0.399 -0.222 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.566 0.193 -2.820 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.701 0.652 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.230 2.412 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.911 2.483 -3.033 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.949 4.117 -1.970 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.427 3.714 -1.118 1.00 0.00 H new ATOM 318 N ILE A 25 -5.454 1.732 -1.990 1.00 0.00 N ATOM 319 CA ILE A 25 -4.200 1.493 -2.702 1.00 0.00 C ATOM 320 C ILE A 25 -2.994 1.495 -1.762 1.00 0.00 C ATOM 321 O ILE A 25 -2.966 2.204 -0.774 1.00 0.00 O ATOM 322 CB ILE A 25 -3.982 2.547 -3.807 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.212 2.631 -4.712 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.742 2.223 -4.629 1.00 0.00 C ATOM 325 CD1 ILE A 25 -5.048 3.599 -5.861 1.00 0.00 C ATOM 0 H ILE A 25 -5.592 2.693 -1.676 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.284 0.504 -3.152 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.831 3.515 -3.329 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.429 1.640 -5.110 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.073 2.930 -4.115 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.610 2.980 -5.402 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.867 2.211 -3.979 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.860 1.245 -5.096 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.958 3.608 -6.462 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.861 4.599 -5.470 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.207 3.289 -6.481 1.00 0.00 H new ATOM 337 N CYS A 26 -1.984 0.714 -2.085 1.00 0.00 N ATOM 338 CA CYS A 26 -0.783 0.675 -1.264 1.00 0.00 C ATOM 339 C CYS A 26 0.193 1.758 -1.712 1.00 0.00 C ATOM 340 O CYS A 26 0.433 1.930 -2.911 1.00 0.00 O ATOM 341 CB CYS A 26 -0.126 -0.700 -1.325 1.00 0.00 C ATOM 342 SG CYS A 26 -1.211 -2.053 -0.776 1.00 0.00 S ATOM 0 H CYS A 26 -1.966 0.102 -2.901 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.066 0.865 -0.229 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.194 -0.895 -2.349 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.772 -0.692 -0.707 1.00 0.00 H new ATOM 347 N MET A 27 0.739 2.499 -0.754 1.00 0.00 N ATOM 348 CA MET A 27 1.670 3.578 -1.058 1.00 0.00 C ATOM 349 C MET A 27 2.900 3.516 -0.162 1.00 0.00 C ATOM 350 O MET A 27 2.816 3.171 1.017 1.00 0.00 O ATOM 351 CB MET A 27 0.999 4.946 -0.879 1.00 0.00 C ATOM 352 CG MET A 27 -0.312 5.105 -1.629 1.00 0.00 C ATOM 353 SD MET A 27 -1.017 6.755 -1.462 1.00 0.00 S ATOM 354 CE MET A 27 -2.549 6.559 -2.369 1.00 0.00 C ATOM 0 H MET A 27 0.552 2.371 0.241 1.00 0.00 H new ATOM 0 HA MET A 27 1.975 3.452 -2.097 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.818 5.112 0.183 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.689 5.722 -1.210 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.149 4.890 -2.685 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.028 4.370 -1.260 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.102 7.498 -2.357 1.00 0.00 H new ATOM 0 HE2 MET A 27 -2.329 6.281 -3.400 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.150 5.778 -1.903 1.00 0.00 H new ATOM 364 N LYS A 28 4.034 3.887 -0.723 1.00 0.00 N ATOM 365 CA LYS A 28 5.285 3.926 0.007 1.00 0.00 C ATOM 366 C LYS A 28 5.660 5.384 0.234 1.00 0.00 C ATOM 367 O LYS A 28 6.081 6.077 -0.691 1.00 0.00 O ATOM 368 CB LYS A 28 6.382 3.180 -0.769 1.00 0.00 C ATOM 369 CG LYS A 28 7.812 3.469 -0.312 1.00 0.00 C ATOM 370 CD LYS A 28 8.214 2.674 0.926 1.00 0.00 C ATOM 371 CE LYS A 28 7.616 3.245 2.204 1.00 0.00 C ATOM 372 NZ LYS A 28 8.161 2.583 3.418 1.00 0.00 N ATOM 0 H LYS A 28 4.114 4.170 -1.700 1.00 0.00 H new ATOM 0 HA LYS A 28 5.177 3.427 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.200 2.109 -0.685 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.296 3.436 -1.825 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.501 3.238 -1.125 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.912 4.534 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.893 1.639 0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.301 2.663 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.819 4.315 2.253 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.533 3.126 2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.023 3.202 4.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.666 1.682 3.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.177 2.401 3.288 1.00 0.00 H new ATOM 386 N ASN A 29 5.460 5.844 1.465 1.00 0.00 N ATOM 387 CA ASN A 29 5.737 7.231 1.844 1.00 0.00 C ATOM 388 C ASN A 29 4.861 8.186 1.037 1.00 0.00 C ATOM 389 O ASN A 29 5.291 9.278 0.671 1.00 0.00 O ATOM 390 CB ASN A 29 7.217 7.597 1.645 1.00 0.00 C ATOM 391 CG ASN A 29 8.169 6.658 2.360 1.00 0.00 C ATOM 392 OD1 ASN A 29 7.977 6.323 3.528 1.00 0.00 O ATOM 393 ND2 ASN A 29 9.213 6.233 1.663 1.00 0.00 N ATOM 0 H ASN A 29 5.102 5.270 2.228 1.00 0.00 H new ATOM 0 HA ASN A 29 5.506 7.328 2.905 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.445 7.592 0.579 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.384 8.613 2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.892 5.605 2.093 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.337 6.534 0.696 1.00 0.00 H new TER 400 ASN A 29