USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 222 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 CYS N :NH3+ -139:sc= 0.258 (180deg=0.016) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0.593 (180deg=0.582) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0.091) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00602 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 4:sc= -0.168 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 111:sc= 0.789 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.184 1.817 -6.183 1.00 0.00 N ATOM 2 CA CYS A 1 6.175 2.020 -5.119 1.00 0.00 C ATOM 3 C CYS A 1 4.961 2.850 -5.609 1.00 0.00 C ATOM 4 O CYS A 1 4.743 3.081 -6.804 1.00 0.00 O ATOM 5 CB CYS A 1 6.860 2.584 -3.872 1.00 0.00 C ATOM 6 SG CYS A 1 7.684 4.150 -4.192 1.00 0.00 S ATOM 0 H1 CYS A 1 7.542 0.842 -6.140 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.748 1.985 -7.112 1.00 0.00 H new ATOM 0 H3 CYS A 1 7.972 2.481 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 1 5.741 1.059 -4.843 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.119 2.721 -3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.588 1.862 -3.503 1.00 0.00 H new ATOM 13 N ILE A 2 4.140 3.235 -4.617 1.00 0.00 N ATOM 14 CA ILE A 2 2.831 3.895 -4.836 1.00 0.00 C ATOM 15 C ILE A 2 2.709 5.307 -4.137 1.00 0.00 C ATOM 16 O ILE A 2 3.173 5.437 -3.000 1.00 0.00 O ATOM 17 CB ILE A 2 1.709 2.909 -4.387 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.711 1.519 -5.099 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.277 3.492 -4.517 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.970 0.466 -4.279 1.00 0.00 C ATOM 0 H ILE A 2 4.363 3.098 -3.631 1.00 0.00 H new ATOM 0 HA ILE A 2 2.726 4.117 -5.898 1.00 0.00 H new ATOM 0 HB ILE A 2 1.965 2.760 -3.338 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.245 1.611 -6.080 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.739 1.196 -5.264 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.449 2.750 -4.187 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.190 4.385 -3.898 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.083 3.751 -5.558 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.992 -0.488 -4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.452 0.355 -3.308 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.065 0.778 -4.137 1.00 0.00 H new ATOM 32 N PRO A 3 2.023 6.348 -4.720 1.00 0.00 N ATOM 33 CA PRO A 3 1.768 7.662 -4.046 1.00 0.00 C ATOM 34 C PRO A 3 0.831 7.619 -2.786 1.00 0.00 C ATOM 35 O PRO A 3 0.350 6.554 -2.394 1.00 0.00 O ATOM 36 CB PRO A 3 1.151 8.512 -5.186 1.00 0.00 C ATOM 37 CG PRO A 3 1.436 7.789 -6.498 1.00 0.00 C ATOM 38 CD PRO A 3 1.515 6.318 -6.107 1.00 0.00 C ATOM 0 HA PRO A 3 2.689 8.059 -3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.078 8.631 -5.038 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.584 9.512 -5.197 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.647 7.965 -7.229 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.368 8.132 -6.947 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.539 5.836 -6.165 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.184 5.764 -6.766 1.00 0.00 H new ATOM 46 N LYS A 4 0.555 8.789 -2.164 1.00 0.00 N ATOM 47 CA LYS A 4 -0.354 8.898 -0.985 1.00 0.00 C ATOM 48 C LYS A 4 -1.841 8.802 -1.421 1.00 0.00 C ATOM 49 O LYS A 4 -2.311 9.499 -2.325 1.00 0.00 O ATOM 50 CB LYS A 4 -0.039 10.177 -0.170 1.00 0.00 C ATOM 51 CG LYS A 4 -0.534 10.120 1.289 1.00 0.00 C ATOM 52 CD LYS A 4 0.237 9.380 2.374 1.00 0.00 C ATOM 53 CE LYS A 4 -0.438 9.497 3.755 1.00 0.00 C ATOM 54 NZ LYS A 4 0.460 9.084 4.847 1.00 0.00 N ATOM 0 H LYS A 4 0.950 9.682 -2.458 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.176 8.053 -0.319 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.038 10.343 -0.173 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.494 11.034 -0.666 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.639 11.151 1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.535 9.689 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.323 8.328 2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.250 9.778 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.755 10.527 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.337 8.880 3.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.010 9.242 5.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.689 8.075 4.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.336 9.643 4.806 1.00 0.00 H new ATOM 68 N TRP A 5 -2.543 7.883 -0.736 1.00 0.00 N ATOM 69 CA TRP A 5 -3.959 7.489 -0.997 1.00 0.00 C ATOM 70 C TRP A 5 -4.175 6.939 -2.446 1.00 0.00 C ATOM 71 O TRP A 5 -4.969 7.449 -3.244 1.00 0.00 O ATOM 72 CB TRP A 5 -4.993 8.601 -0.671 1.00 0.00 C ATOM 73 CG TRP A 5 -5.016 8.990 0.804 1.00 0.00 C ATOM 74 CD1 TRP A 5 -4.056 9.857 1.309 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.575 8.359 1.896 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.981 9.817 2.709 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.938 8.872 3.058 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.451 7.247 1.987 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.189 8.280 4.319 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.696 6.696 3.246 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.077 7.206 4.394 1.00 0.00 C ATOM 0 H TRP A 5 -2.135 7.369 0.045 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.146 6.675 -0.296 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.767 9.484 -1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.986 8.262 -0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.436 10.491 0.693 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.370 10.354 3.324 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.917 6.837 1.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.702 8.653 5.208 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.375 5.861 3.336 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.291 6.760 5.354 1.00 0.00 H new ATOM 92 N ASN A 6 -3.412 5.886 -2.760 1.00 0.00 N ATOM 93 CA ASN A 6 -3.419 5.207 -4.070 1.00 0.00 C ATOM 94 C ASN A 6 -3.331 3.702 -3.776 1.00 0.00 C ATOM 95 O ASN A 6 -2.588 3.234 -2.907 1.00 0.00 O ATOM 96 CB ASN A 6 -2.296 5.726 -5.009 1.00 0.00 C ATOM 97 CG ASN A 6 -2.578 7.071 -5.702 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.559 8.133 -5.079 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.820 7.057 -7.002 1.00 0.00 N ATOM 0 H ASN A 6 -2.756 5.469 -2.099 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.333 5.423 -4.623 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.378 5.822 -4.430 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.112 4.974 -5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.993 7.931 -7.498 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.833 6.172 -7.509 1.00 0.00 H new ATOM 106 N ARG A 7 -4.104 2.944 -4.561 1.00 0.00 N ATOM 107 CA ARG A 7 -4.298 1.505 -4.339 1.00 0.00 C ATOM 108 C ARG A 7 -3.019 0.617 -4.423 1.00 0.00 C ATOM 109 O ARG A 7 -2.168 0.777 -5.301 1.00 0.00 O ATOM 110 CB ARG A 7 -5.431 1.029 -5.285 1.00 0.00 C ATOM 111 CG ARG A 7 -5.804 -0.426 -4.971 1.00 0.00 C ATOM 112 CD ARG A 7 -7.138 -0.945 -5.537 1.00 0.00 C ATOM 113 NE ARG A 7 -8.288 -0.489 -4.714 1.00 0.00 N ATOM 114 CZ ARG A 7 -9.556 -0.913 -4.872 1.00 0.00 C ATOM 115 NH1 ARG A 7 -9.946 -1.758 -5.824 1.00 0.00 N ATOM 116 NH2 ARG A 7 -10.468 -0.462 -4.031 1.00 0.00 N ATOM 0 H ARG A 7 -4.612 3.309 -5.367 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.582 1.373 -3.295 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.305 1.670 -5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.109 1.114 -6.323 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.006 -1.068 -5.344 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.828 -0.543 -3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.261 -0.596 -6.562 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.122 -2.034 -5.571 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.104 0.193 -3.978 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -9.266 -2.125 -6.490 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.925 -2.039 -5.887 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.202 0.187 -3.290 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -11.438 -0.763 -4.122 1.00 0.00 H new ATOM 130 N CYS A 8 -2.983 -0.337 -3.472 1.00 0.00 N ATOM 131 CA CYS A 8 -1.902 -1.310 -3.280 1.00 0.00 C ATOM 132 C CYS A 8 -2.442 -2.766 -3.191 1.00 0.00 C ATOM 133 O CYS A 8 -3.637 -3.016 -2.986 1.00 0.00 O ATOM 134 CB CYS A 8 -1.154 -0.878 -2.000 1.00 0.00 C ATOM 135 SG CYS A 8 0.343 -1.850 -1.800 1.00 0.00 S ATOM 0 H CYS A 8 -3.736 -0.451 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.224 -1.318 -4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.904 0.181 -2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.799 -1.008 -1.131 1.00 0.00 H new ATOM 140 N GLY A 9 -1.522 -3.733 -3.340 1.00 0.00 N ATOM 141 CA GLY A 9 -1.832 -5.152 -3.173 1.00 0.00 C ATOM 142 C GLY A 9 -0.551 -6.011 -3.112 1.00 0.00 C ATOM 143 O GLY A 9 -0.156 -6.478 -4.180 1.00 0.00 O ATOM 0 H GLY A 9 -0.548 -3.549 -3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.409 -5.294 -2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.457 -5.488 -4.000 1.00 0.00 H new ATOM 147 N PRO A 10 0.108 -6.286 -1.947 1.00 0.00 N ATOM 148 CA PRO A 10 1.278 -7.206 -1.869 1.00 0.00 C ATOM 149 C PRO A 10 1.082 -8.702 -2.177 1.00 0.00 C ATOM 150 O PRO A 10 1.996 -9.340 -2.709 1.00 0.00 O ATOM 151 CB PRO A 10 1.758 -7.057 -0.412 1.00 0.00 C ATOM 152 CG PRO A 10 0.596 -6.434 0.363 1.00 0.00 C ATOM 153 CD PRO A 10 -0.178 -5.618 -0.666 1.00 0.00 C ATOM 0 HA PRO A 10 1.965 -6.911 -2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.031 -8.025 0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.644 -6.425 -0.358 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.034 -7.201 0.812 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.957 -5.803 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.246 -5.614 -0.449 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.149 -4.578 -0.677 1.00 0.00 H new ATOM 161 N LYS A 11 -0.069 -9.269 -1.800 1.00 0.00 N ATOM 162 CA LYS A 11 -0.428 -10.646 -2.177 1.00 0.00 C ATOM 163 C LYS A 11 -0.601 -10.840 -3.731 1.00 0.00 C ATOM 164 O LYS A 11 -0.542 -11.975 -4.211 1.00 0.00 O ATOM 165 CB LYS A 11 -1.710 -11.015 -1.408 1.00 0.00 C ATOM 166 CG LYS A 11 -1.672 -11.064 0.133 1.00 0.00 C ATOM 167 CD LYS A 11 -0.499 -11.887 0.713 1.00 0.00 C ATOM 168 CE LYS A 11 -0.530 -12.094 2.230 1.00 0.00 C ATOM 169 NZ LYS A 11 -0.339 -10.854 3.007 1.00 0.00 N ATOM 0 H LYS A 11 -0.772 -8.796 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 11 0.389 -11.316 -1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.482 -10.301 -1.695 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.034 -11.994 -1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.611 -10.045 0.516 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.610 -11.485 0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.489 -12.864 0.230 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.436 -11.392 0.450 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.485 -12.541 2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.247 -12.807 2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.372 -11.073 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.584 -10.436 2.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.094 -10.178 2.774 1.00 0.00 H new ATOM 183 N MET A 12 -0.797 -9.731 -4.490 1.00 0.00 N ATOM 184 CA MET A 12 -0.856 -9.689 -5.947 1.00 0.00 C ATOM 185 C MET A 12 0.545 -9.323 -6.535 1.00 0.00 C ATOM 186 O MET A 12 1.169 -10.171 -7.178 1.00 0.00 O ATOM 187 CB MET A 12 -2.020 -8.736 -6.331 1.00 0.00 C ATOM 188 CG MET A 12 -2.396 -8.745 -7.816 1.00 0.00 C ATOM 189 SD MET A 12 -3.094 -10.347 -8.285 1.00 0.00 S ATOM 190 CE MET A 12 -1.813 -11.013 -9.367 1.00 0.00 C ATOM 0 H MET A 12 -0.922 -8.810 -4.070 1.00 0.00 H new ATOM 0 HA MET A 12 -1.078 -10.659 -6.391 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.900 -9.006 -5.747 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.748 -7.720 -6.046 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.118 -7.954 -8.019 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.514 -8.535 -8.421 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.115 -11.997 -9.726 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.670 -10.345 -10.216 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.878 -11.101 -8.813 1.00 0.00 H new ATOM 200 N ASP A 13 1.031 -8.083 -6.297 1.00 0.00 N ATOM 201 CA ASP A 13 2.283 -7.533 -6.888 1.00 0.00 C ATOM 202 C ASP A 13 3.571 -7.368 -6.052 1.00 0.00 C ATOM 203 O ASP A 13 4.605 -6.973 -6.601 1.00 0.00 O ATOM 204 CB ASP A 13 1.885 -6.212 -7.588 1.00 0.00 C ATOM 205 CG ASP A 13 1.025 -6.344 -8.856 1.00 0.00 C ATOM 206 OD1 ASP A 13 -0.180 -6.094 -8.887 1.00 0.00 O ATOM 207 OD2 ASP A 13 1.754 -6.774 -9.935 1.00 0.00 O ATOM 0 H ASP A 13 0.560 -7.422 -5.679 1.00 0.00 H new ATOM 0 HA ASP A 13 2.638 -8.330 -7.542 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.344 -5.594 -6.871 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.797 -5.674 -7.848 1.00 0.00 H new ATOM 213 N GLY A 14 3.525 -7.722 -4.774 1.00 0.00 N ATOM 214 CA GLY A 14 4.628 -7.536 -3.796 1.00 0.00 C ATOM 215 C GLY A 14 5.393 -6.207 -3.834 1.00 0.00 C ATOM 216 O GLY A 14 6.627 -6.188 -3.858 1.00 0.00 O ATOM 0 H GLY A 14 2.702 -8.161 -4.362 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.214 -7.657 -2.795 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.347 -8.342 -3.943 1.00 0.00 H new ATOM 220 N VAL A 15 4.610 -5.120 -3.831 1.00 0.00 N ATOM 221 CA VAL A 15 5.124 -3.762 -4.027 1.00 0.00 C ATOM 222 C VAL A 15 4.575 -2.780 -2.944 1.00 0.00 C ATOM 223 O VAL A 15 3.588 -2.085 -3.209 1.00 0.00 O ATOM 224 CB VAL A 15 4.857 -3.410 -5.537 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.362 -3.294 -5.947 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.600 -2.129 -5.952 1.00 0.00 C ATOM 0 H VAL A 15 3.600 -5.160 -3.692 1.00 0.00 H new ATOM 0 HA VAL A 15 6.198 -3.671 -3.864 1.00 0.00 H new ATOM 0 HB VAL A 15 5.247 -4.274 -6.075 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.293 -3.049 -7.007 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.859 -4.243 -5.761 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.884 -2.509 -5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.395 -1.913 -7.001 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.260 -1.296 -5.337 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.672 -2.269 -5.813 1.00 0.00 H new ATOM 236 N PRO A 16 5.206 -2.642 -1.738 1.00 0.00 N ATOM 237 CA PRO A 16 4.803 -1.629 -0.733 1.00 0.00 C ATOM 238 C PRO A 16 4.830 -0.151 -1.205 1.00 0.00 C ATOM 239 O PRO A 16 5.373 0.195 -2.260 1.00 0.00 O ATOM 240 CB PRO A 16 5.798 -1.869 0.414 1.00 0.00 C ATOM 241 CG PRO A 16 6.027 -3.367 0.358 1.00 0.00 C ATOM 242 CD PRO A 16 6.063 -3.691 -1.140 1.00 0.00 C ATOM 0 HA PRO A 16 3.753 -1.756 -0.469 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.724 -1.313 0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.388 -1.559 1.375 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.961 -3.645 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.228 -3.910 0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 16 7.078 -3.654 -1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.678 -4.690 -1.345 1.00 0.00 H new ATOM 250 N CYS A 17 4.224 0.708 -0.382 1.00 0.00 N ATOM 251 CA CYS A 17 4.045 2.135 -0.693 1.00 0.00 C ATOM 252 C CYS A 17 5.363 2.943 -0.533 1.00 0.00 C ATOM 253 O CYS A 17 6.378 2.496 0.016 1.00 0.00 O ATOM 254 CB CYS A 17 2.901 2.627 0.149 1.00 0.00 C ATOM 255 SG CYS A 17 1.413 1.747 -0.284 1.00 0.00 S ATOM 0 H CYS A 17 3.841 0.436 0.523 1.00 0.00 H new ATOM 0 HA CYS A 17 3.794 2.282 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.126 2.482 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.759 3.697 -0.003 1.00 0.00 H new ATOM 260 N CYS A 18 5.296 4.153 -1.090 1.00 0.00 N ATOM 261 CA CYS A 18 6.471 5.058 -1.210 1.00 0.00 C ATOM 262 C CYS A 18 6.879 5.728 0.114 1.00 0.00 C ATOM 263 O CYS A 18 6.108 6.548 0.599 1.00 0.00 O ATOM 264 CB CYS A 18 6.299 6.175 -2.271 1.00 0.00 C ATOM 265 SG CYS A 18 6.294 5.565 -3.965 1.00 0.00 S ATOM 0 H CYS A 18 4.436 4.545 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 18 7.261 4.377 -1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.365 6.704 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.105 6.900 -2.157 1.00 0.00 H new ATOM 270 N GLU A 19 8.101 5.480 0.639 1.00 0.00 N ATOM 271 CA GLU A 19 8.595 6.094 1.915 1.00 0.00 C ATOM 272 C GLU A 19 8.351 7.648 1.956 1.00 0.00 C ATOM 273 O GLU A 19 8.691 8.310 0.966 1.00 0.00 O ATOM 274 CB GLU A 19 10.083 5.738 2.144 1.00 0.00 C ATOM 275 CG GLU A 19 10.647 6.032 3.549 1.00 0.00 C ATOM 276 CD GLU A 19 12.120 5.643 3.692 1.00 0.00 C ATOM 277 OE1 GLU A 19 13.050 6.425 3.492 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.278 4.332 4.064 1.00 0.00 O ATOM 0 H GLU A 19 8.777 4.854 0.201 1.00 0.00 H new ATOM 0 HA GLU A 19 8.016 5.672 2.736 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.217 4.676 1.937 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.682 6.283 1.414 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.534 7.094 3.765 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.060 5.491 4.291 1.00 0.00 H new ATOM 286 N PRO A 20 7.760 8.259 3.017 1.00 0.00 N ATOM 287 CA PRO A 20 7.407 7.585 4.307 1.00 0.00 C ATOM 288 C PRO A 20 6.152 6.648 4.438 1.00 0.00 C ATOM 289 O PRO A 20 5.861 6.164 5.536 1.00 0.00 O ATOM 290 CB PRO A 20 7.179 8.852 5.168 1.00 0.00 C ATOM 291 CG PRO A 20 6.461 9.817 4.212 1.00 0.00 C ATOM 292 CD PRO A 20 7.223 9.630 2.906 1.00 0.00 C ATOM 0 HA PRO A 20 8.179 6.854 4.548 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.573 8.635 6.048 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.121 9.269 5.525 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.405 9.568 4.103 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.510 10.847 4.565 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.569 9.737 2.040 1.00 0.00 H new ATOM 0 HD3 PRO A 20 8.020 10.366 2.796 1.00 0.00 H new ATOM 300 N TYR A 21 5.441 6.384 3.336 1.00 0.00 N ATOM 301 CA TYR A 21 4.161 5.648 3.297 1.00 0.00 C ATOM 302 C TYR A 21 4.303 4.124 3.509 1.00 0.00 C ATOM 303 O TYR A 21 5.402 3.558 3.568 1.00 0.00 O ATOM 304 CB TYR A 21 3.425 5.953 1.942 1.00 0.00 C ATOM 305 CG TYR A 21 3.367 7.383 1.367 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.493 8.502 2.193 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.335 7.555 -0.019 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.617 9.778 1.649 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.446 8.834 -0.564 1.00 0.00 C ATOM 310 CZ TYR A 21 3.612 9.939 0.268 1.00 0.00 C ATOM 311 OH TYR A 21 3.748 11.190 -0.276 1.00 0.00 O ATOM 0 H TYR A 21 5.747 6.685 2.411 1.00 0.00 H new ATOM 0 HA TYR A 21 3.569 6.003 4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.885 5.323 1.181 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.395 5.614 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.494 8.376 3.266 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.224 6.699 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.716 10.637 2.296 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.403 8.968 -1.635 1.00 0.00 H new ATOM 0 HH TYR A 21 3.725 11.126 -1.254 1.00 0.00 H new ATOM 321 N THR A 22 3.130 3.482 3.613 1.00 0.00 N ATOM 322 CA THR A 22 3.044 2.015 3.702 1.00 0.00 C ATOM 323 C THR A 22 1.608 1.601 3.285 1.00 0.00 C ATOM 324 O THR A 22 0.587 2.123 3.746 1.00 0.00 O ATOM 325 CB THR A 22 3.365 1.390 5.083 1.00 0.00 C ATOM 326 OG1 THR A 22 4.272 2.157 5.870 1.00 0.00 O ATOM 327 CG2 THR A 22 3.913 -0.048 5.014 1.00 0.00 C ATOM 0 H THR A 22 2.227 3.955 3.638 1.00 0.00 H new ATOM 0 HA THR A 22 3.821 1.631 3.041 1.00 0.00 H new ATOM 0 HB THR A 22 2.386 1.380 5.562 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.427 1.704 6.725 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.111 -0.411 6.023 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.179 -0.695 4.534 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.837 -0.058 4.437 1.00 0.00 H new ATOM 335 N CYS A 23 1.617 0.546 2.484 1.00 0.00 N ATOM 336 CA CYS A 23 0.412 -0.157 2.008 1.00 0.00 C ATOM 337 C CYS A 23 -0.492 -0.727 3.131 1.00 0.00 C ATOM 338 O CYS A 23 -0.093 -1.661 3.838 1.00 0.00 O ATOM 339 CB CYS A 23 0.899 -1.368 1.163 1.00 0.00 C ATOM 340 SG CYS A 23 1.476 -0.921 -0.468 1.00 0.00 S ATOM 0 H CYS A 23 2.482 0.136 2.131 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.184 0.572 1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.704 -1.872 1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.083 -2.084 1.066 1.00 0.00 H new ATOM 345 N THR A 24 -1.710 -0.165 3.273 1.00 0.00 N ATOM 346 CA THR A 24 -2.731 -0.733 4.200 1.00 0.00 C ATOM 347 C THR A 24 -3.675 -1.736 3.421 1.00 0.00 C ATOM 348 O THR A 24 -4.903 -1.706 3.545 1.00 0.00 O ATOM 349 CB THR A 24 -3.446 0.407 5.001 1.00 0.00 C ATOM 350 OG1 THR A 24 -4.087 -0.202 6.118 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.514 1.288 4.315 1.00 0.00 C ATOM 0 H THR A 24 -2.015 0.668 2.770 1.00 0.00 H new ATOM 0 HA THR A 24 -2.259 -1.341 4.971 1.00 0.00 H new ATOM 0 HB THR A 24 -2.632 1.103 5.205 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.546 0.484 6.646 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.895 2.020 5.028 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.068 1.806 3.466 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.334 0.660 3.966 1.00 0.00 H new ATOM 359 N SER A 25 -3.053 -2.671 2.664 1.00 0.00 N ATOM 360 CA SER A 25 -3.708 -3.625 1.762 1.00 0.00 C ATOM 361 C SER A 25 -3.240 -5.096 1.984 1.00 0.00 C ATOM 362 O SER A 25 -2.371 -5.407 2.808 1.00 0.00 O ATOM 363 CB SER A 25 -3.327 -3.175 0.326 1.00 0.00 C ATOM 364 OG SER A 25 -1.927 -3.196 0.088 1.00 0.00 O ATOM 0 H SER A 25 -2.039 -2.779 2.672 1.00 0.00 H new ATOM 0 HA SER A 25 -4.783 -3.622 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.822 -3.825 -0.395 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.703 -2.166 0.156 1.00 0.00 H new ATOM 0 HG SER A 25 -1.467 -3.557 0.875 1.00 0.00 H new ATOM 370 N ASP A 26 -3.846 -6.002 1.202 1.00 0.00 N ATOM 371 CA ASP A 26 -3.469 -7.434 1.113 1.00 0.00 C ATOM 372 C ASP A 26 -3.569 -7.657 -0.419 1.00 0.00 C ATOM 373 O ASP A 26 -2.552 -7.832 -1.088 1.00 0.00 O ATOM 374 CB ASP A 26 -4.315 -8.390 1.978 1.00 0.00 C ATOM 375 CG ASP A 26 -4.005 -8.342 3.479 1.00 0.00 C ATOM 376 OD1 ASP A 26 -3.140 -9.036 4.013 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.793 -7.439 4.144 1.00 0.00 O ATOM 0 H ASP A 26 -4.631 -5.761 0.597 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.487 -7.662 1.528 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.369 -8.154 1.831 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.164 -9.409 1.622 1.00 0.00 H new ATOM 383 N TYR A 27 -4.792 -7.577 -0.962 1.00 0.00 N ATOM 384 CA TYR A 27 -5.087 -7.611 -2.393 1.00 0.00 C ATOM 385 C TYR A 27 -5.488 -6.226 -2.985 1.00 0.00 C ATOM 386 O TYR A 27 -4.986 -5.847 -4.046 1.00 0.00 O ATOM 387 CB TYR A 27 -6.160 -8.680 -2.635 1.00 0.00 C ATOM 388 CG TYR A 27 -5.609 -10.111 -2.800 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.022 -10.507 -4.008 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.626 -11.003 -1.721 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.449 -11.771 -4.129 1.00 0.00 C ATOM 392 CE2 TYR A 27 -5.063 -12.270 -1.848 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.476 -12.654 -3.053 1.00 0.00 C ATOM 394 OH TYR A 27 -3.899 -13.892 -3.169 1.00 0.00 O ATOM 0 H TYR A 27 -5.632 -7.483 -0.391 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.173 -7.871 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.862 -8.668 -1.801 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.724 -8.415 -3.530 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.013 -9.830 -4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.078 -10.707 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.984 -12.066 -5.058 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.081 -12.955 -1.013 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.005 -14.382 -2.327 1.00 0.00 H new ATOM 404 N TYR A 28 -6.424 -5.511 -2.333 1.00 0.00 N ATOM 405 CA TYR A 28 -7.015 -4.265 -2.788 1.00 0.00 C ATOM 406 C TYR A 28 -7.281 -3.381 -1.533 1.00 0.00 C ATOM 407 O TYR A 28 -8.311 -3.484 -0.858 1.00 0.00 O ATOM 408 CB TYR A 28 -8.253 -4.601 -3.656 1.00 0.00 C ATOM 409 CG TYR A 28 -9.512 -5.264 -3.047 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.570 -6.651 -2.868 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.623 -4.485 -2.700 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.707 -7.246 -2.327 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.760 -5.081 -2.160 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.801 -6.460 -1.973 1.00 0.00 C ATOM 415 OH TYR A 28 -12.922 -7.047 -1.442 1.00 0.00 O ATOM 0 H TYR A 28 -6.798 -5.812 -1.433 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.363 -3.677 -3.435 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.578 -3.669 -4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.909 -5.252 -4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.727 -7.264 -3.151 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.598 -3.416 -2.852 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.740 -8.316 -2.182 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.610 -4.473 -1.886 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.592 -6.358 -1.249 1.00 0.00 H new ATOM 425 N GLY A 29 -6.303 -2.524 -1.228 1.00 0.00 N ATOM 426 CA GLY A 29 -6.382 -1.522 -0.159 1.00 0.00 C ATOM 427 C GLY A 29 -5.892 -0.189 -0.700 1.00 0.00 C ATOM 428 O GLY A 29 -6.375 0.282 -1.734 1.00 0.00 O ATOM 0 H GLY A 29 -5.414 -2.506 -1.728 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.408 -1.430 0.197 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.775 -1.830 0.692 1.00 0.00 H new ATOM 432 N ASN A 30 -4.975 0.438 0.043 1.00 0.00 N ATOM 433 CA ASN A 30 -4.314 1.692 -0.396 1.00 0.00 C ATOM 434 C ASN A 30 -3.187 2.152 0.553 1.00 0.00 C ATOM 435 O ASN A 30 -3.178 1.896 1.753 1.00 0.00 O ATOM 436 CB ASN A 30 -5.304 2.880 -0.661 1.00 0.00 C ATOM 437 CG ASN A 30 -6.463 3.116 0.330 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.288 3.660 1.420 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.656 2.686 -0.058 1.00 0.00 N ATOM 0 H ASN A 30 -4.666 0.104 0.956 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.867 1.421 -1.353 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.716 3.796 -0.705 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.739 2.733 -1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.464 2.802 0.554 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.766 2.239 -0.968 1.00 0.00 H new ATOM 446 N CYS A 31 -2.245 2.898 -0.035 1.00 0.00 N ATOM 447 CA CYS A 31 -1.126 3.549 0.671 1.00 0.00 C ATOM 448 C CYS A 31 -1.567 4.647 1.660 1.00 0.00 C ATOM 449 O CYS A 31 -2.345 5.548 1.330 1.00 0.00 O ATOM 450 CB CYS A 31 -0.228 4.176 -0.387 1.00 0.00 C ATOM 451 SG CYS A 31 0.380 2.911 -1.471 1.00 0.00 S ATOM 0 H CYS A 31 -2.236 3.073 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.619 2.788 1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.784 4.921 -0.956 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.605 4.694 0.088 1.00 0.00 H new ATOM 456 N SER A 32 -1.038 4.534 2.879 1.00 0.00 N ATOM 457 CA SER A 32 -1.228 5.537 3.934 1.00 0.00 C ATOM 458 C SER A 32 -0.012 5.415 4.872 1.00 0.00 C ATOM 459 O SER A 32 0.015 4.717 5.887 1.00 0.00 O ATOM 460 CB SER A 32 -2.581 5.388 4.637 1.00 0.00 C ATOM 461 OG SER A 32 -2.795 6.442 5.569 1.00 0.00 O ATOM 462 OXT SER A 32 1.051 6.155 4.428 1.00 0.00 O ATOM 0 H SER A 32 -0.463 3.742 3.166 1.00 0.00 H new ATOM 0 HA SER A 32 -1.270 6.546 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.381 5.386 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.622 4.429 5.153 1.00 0.00 H new ATOM 0 HG SER A 32 -3.508 7.029 5.241 1.00 0.00 H new TER 469 SER A 32