USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot 180:sc= -0.229 USER MOD Single : A 9 THR OG1 : rot -16:sc= 0.189 USER MOD Single : A 10 ASN : amide:sc=-0.00522 X(o=-0.0052,f=-0.0052) USER MOD Single : A 13 LYS NZ :NH3+ 176:sc= -1.29 (180deg=-1.51) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.0827 X(o=-0.083,f=0) USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.229) USER MOD Single : A 38 ASN :FLIP amide:sc= -2.8 F(o=-6.6!,f=-2.8) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.760 -5.767 -2.798 1.00 0.00 N ATOM 54 CA CYS A 5 10.618 -6.243 -3.655 1.00 0.00 C ATOM 55 C CYS A 5 11.047 -7.468 -4.458 1.00 0.00 C ATOM 56 O CYS A 5 12.157 -7.554 -4.946 1.00 0.00 O ATOM 57 CB CYS A 5 10.252 -5.081 -4.592 1.00 0.00 C ATOM 58 SG CYS A 5 8.657 -5.428 -5.386 1.00 0.00 S ATOM 0 HA CYS A 5 9.760 -6.532 -3.049 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.196 -4.149 -4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.027 -4.951 -5.348 1.00 0.00 H new ATOM 63 N TYR A 6 10.162 -8.415 -4.591 1.00 0.00 N ATOM 64 CA TYR A 6 10.487 -9.652 -5.358 1.00 0.00 C ATOM 65 C TYR A 6 9.290 -10.013 -6.236 1.00 0.00 C ATOM 66 O TYR A 6 8.218 -9.453 -6.085 1.00 0.00 O ATOM 67 CB TYR A 6 10.806 -10.730 -4.301 1.00 0.00 C ATOM 68 CG TYR A 6 9.578 -11.151 -3.541 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.771 -12.171 -4.041 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.267 -10.539 -2.327 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.640 -12.581 -3.327 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.134 -10.944 -1.609 1.00 0.00 C ATOM 73 CZ TYR A 6 7.319 -11.966 -2.111 1.00 0.00 C ATOM 74 OH TYR A 6 6.205 -12.370 -1.405 1.00 0.00 O ATOM 0 H TYR A 6 9.221 -8.386 -4.199 1.00 0.00 H new ATOM 0 HA TYR A 6 11.339 -9.539 -6.028 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.246 -11.599 -4.790 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.551 -10.346 -3.604 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.019 -12.645 -4.979 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.899 -9.753 -1.941 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.015 -13.372 -3.714 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.890 -10.469 -0.670 1.00 0.00 H new ATOM 0 HH TYR A 6 6.129 -11.841 -0.584 1.00 0.00 H new ATOM 84 N GLU A 7 9.454 -10.906 -7.175 1.00 0.00 N ATOM 85 CA GLU A 7 8.306 -11.231 -8.066 1.00 0.00 C ATOM 86 C GLU A 7 7.977 -12.718 -8.017 1.00 0.00 C ATOM 87 O GLU A 7 8.822 -13.553 -7.760 1.00 0.00 O ATOM 88 CB GLU A 7 8.788 -10.821 -9.464 1.00 0.00 C ATOM 89 CG GLU A 7 9.714 -11.866 -10.069 1.00 0.00 C ATOM 90 CD GLU A 7 10.478 -11.252 -11.244 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.417 -10.515 -10.993 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.112 -11.530 -12.374 1.00 0.00 O ATOM 0 H GLU A 7 10.318 -11.416 -7.361 1.00 0.00 H new ATOM 0 HA GLU A 7 7.392 -10.715 -7.771 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.928 -10.675 -10.117 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.308 -9.865 -9.404 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.414 -12.227 -9.315 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.137 -12.727 -10.407 1.00 0.00 H new ATOM 99 N GLY A 8 6.742 -13.044 -8.279 1.00 0.00 N ATOM 100 CA GLY A 8 6.330 -14.473 -8.270 1.00 0.00 C ATOM 101 C GLY A 8 4.834 -14.624 -7.973 1.00 0.00 C ATOM 102 O GLY A 8 3.995 -14.134 -8.704 1.00 0.00 O ATOM 0 H GLY A 8 6.000 -12.380 -8.499 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.558 -14.925 -9.236 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.907 -15.015 -7.521 1.00 0.00 H new ATOM 106 N THR A 9 4.494 -15.335 -6.925 1.00 0.00 N ATOM 107 CA THR A 9 3.061 -15.564 -6.602 1.00 0.00 C ATOM 108 C THR A 9 2.870 -15.854 -5.091 1.00 0.00 C ATOM 109 O THR A 9 1.912 -16.494 -4.703 1.00 0.00 O ATOM 110 CB THR A 9 2.746 -16.823 -7.397 1.00 0.00 C ATOM 111 OG1 THR A 9 2.925 -16.563 -8.782 1.00 0.00 O ATOM 112 CG2 THR A 9 1.306 -17.292 -7.141 1.00 0.00 C ATOM 0 H THR A 9 5.155 -15.767 -6.279 1.00 0.00 H new ATOM 0 HA THR A 9 2.430 -14.707 -6.836 1.00 0.00 H new ATOM 0 HB THR A 9 3.424 -17.614 -7.076 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.963 -15.595 -8.931 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.108 -18.193 -7.722 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.177 -17.508 -6.080 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.610 -16.508 -7.439 1.00 0.00 H new ATOM 120 N ASN A 10 3.788 -15.448 -4.238 1.00 0.00 N ATOM 121 CA ASN A 10 3.645 -15.784 -2.775 1.00 0.00 C ATOM 122 C ASN A 10 2.570 -14.965 -2.069 1.00 0.00 C ATOM 123 O ASN A 10 2.144 -15.293 -0.979 1.00 0.00 O ATOM 124 CB ASN A 10 5.014 -15.508 -2.175 1.00 0.00 C ATOM 125 CG ASN A 10 5.070 -16.067 -0.745 1.00 0.00 C ATOM 126 OD1 ASN A 10 5.198 -17.262 -0.562 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.953 -15.265 0.289 1.00 0.00 N ATOM 0 H ASN A 10 4.617 -14.907 -4.484 1.00 0.00 H new ATOM 0 HA ASN A 10 3.326 -16.819 -2.651 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.790 -15.968 -2.787 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.209 -14.436 -2.165 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.970 -15.646 1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.845 -14.261 0.146 1.00 0.00 H new ATOM 134 N CYS A 11 2.110 -13.938 -2.684 1.00 0.00 N ATOM 135 CA CYS A 11 1.027 -13.115 -2.064 1.00 0.00 C ATOM 136 C CYS A 11 -0.156 -13.067 -2.988 1.00 0.00 C ATOM 137 O CYS A 11 -0.954 -12.150 -2.959 1.00 0.00 O ATOM 138 CB CYS A 11 1.620 -11.724 -1.840 1.00 0.00 C ATOM 139 SG CYS A 11 2.674 -11.726 -0.363 1.00 0.00 S ATOM 0 H CYS A 11 2.429 -13.617 -3.598 1.00 0.00 H new ATOM 0 HA CYS A 11 0.680 -13.533 -1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.202 -11.424 -2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.820 -10.993 -1.724 1.00 0.00 H new ATOM 144 N GLY A 12 -0.276 -14.056 -3.809 1.00 0.00 N ATOM 145 CA GLY A 12 -1.416 -14.068 -4.737 1.00 0.00 C ATOM 146 C GLY A 12 -1.188 -13.018 -5.823 1.00 0.00 C ATOM 147 O GLY A 12 -2.102 -12.610 -6.513 1.00 0.00 O ATOM 0 H GLY A 12 0.361 -14.850 -3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.525 -15.055 -5.186 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.341 -13.858 -4.199 1.00 0.00 H new ATOM 151 N LYS A 13 0.028 -12.563 -5.961 1.00 0.00 N ATOM 152 CA LYS A 13 0.334 -11.521 -6.972 1.00 0.00 C ATOM 153 C LYS A 13 0.668 -12.147 -8.314 1.00 0.00 C ATOM 154 O LYS A 13 1.672 -11.864 -8.933 1.00 0.00 O ATOM 155 CB LYS A 13 1.512 -10.776 -6.388 1.00 0.00 C ATOM 156 CG LYS A 13 2.801 -11.589 -6.544 1.00 0.00 C ATOM 157 CD LYS A 13 3.863 -11.056 -5.592 1.00 0.00 C ATOM 158 CE LYS A 13 5.246 -11.219 -6.226 1.00 0.00 C ATOM 159 NZ LYS A 13 5.818 -12.441 -5.595 1.00 0.00 N ATOM 0 H LYS A 13 0.827 -12.874 -5.409 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.510 -10.860 -7.168 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.622 -9.813 -6.886 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.331 -10.571 -5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.606 -12.641 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.158 -11.529 -7.572 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.674 -10.005 -5.371 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.820 -11.594 -4.645 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.174 -11.331 -7.308 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.872 -10.347 -6.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.739 -12.657 -6.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.945 -12.279 -4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.171 -13.242 -5.740 1.00 0.00 H new ATOM 173 N VAL A 14 -0.201 -12.980 -8.767 1.00 0.00 N ATOM 174 CA VAL A 14 0.004 -13.630 -10.095 1.00 0.00 C ATOM 175 C VAL A 14 -0.098 -12.550 -11.181 1.00 0.00 C ATOM 176 O VAL A 14 -1.166 -12.033 -11.446 1.00 0.00 O ATOM 177 CB VAL A 14 -1.133 -14.657 -10.215 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.250 -15.149 -11.663 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.856 -15.855 -9.296 1.00 0.00 C ATOM 0 H VAL A 14 -1.056 -13.250 -8.280 1.00 0.00 H new ATOM 0 HA VAL A 14 0.975 -14.114 -10.202 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.066 -14.178 -9.919 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.059 -15.876 -11.736 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.461 -14.304 -12.318 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.313 -15.617 -11.965 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.666 -16.578 -9.387 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.084 -16.325 -9.585 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.789 -15.513 -8.263 1.00 0.00 H new ATOM 189 N GLY A 15 0.999 -12.195 -11.803 1.00 0.00 N ATOM 190 CA GLY A 15 0.935 -11.131 -12.859 1.00 0.00 C ATOM 191 C GLY A 15 1.424 -9.792 -12.286 1.00 0.00 C ATOM 192 O GLY A 15 1.854 -8.922 -13.019 1.00 0.00 O ATOM 0 H GLY A 15 1.925 -12.588 -11.631 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.550 -11.417 -13.713 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.088 -11.029 -13.222 1.00 0.00 H new ATOM 196 N LYS A 16 1.385 -9.615 -10.983 1.00 0.00 N ATOM 197 CA LYS A 16 1.874 -8.332 -10.391 1.00 0.00 C ATOM 198 C LYS A 16 3.111 -8.628 -9.510 1.00 0.00 C ATOM 199 O LYS A 16 3.881 -9.511 -9.837 1.00 0.00 O ATOM 200 CB LYS A 16 0.711 -7.763 -9.588 1.00 0.00 C ATOM 201 CG LYS A 16 -0.543 -7.634 -10.472 1.00 0.00 C ATOM 202 CD LYS A 16 -1.720 -7.141 -9.624 1.00 0.00 C ATOM 203 CE LYS A 16 -2.234 -8.289 -8.751 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.034 -7.631 -7.682 1.00 0.00 N ATOM 0 H LYS A 16 1.038 -10.300 -10.312 1.00 0.00 H new ATOM 0 HA LYS A 16 2.186 -7.607 -11.143 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.498 -8.410 -8.737 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.982 -6.787 -9.186 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.354 -6.938 -11.290 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.784 -8.597 -10.922 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.407 -6.306 -8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.519 -6.774 -10.269 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.844 -8.983 -9.330 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.410 -8.864 -8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.420 -8.354 -7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.426 -6.982 -7.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.815 -7.097 -8.112 1.00 0.00 H new ATOM 218 N TYR A 17 3.345 -7.922 -8.412 1.00 0.00 N ATOM 219 CA TYR A 17 4.567 -8.239 -7.598 1.00 0.00 C ATOM 220 C TYR A 17 4.297 -8.001 -6.095 1.00 0.00 C ATOM 221 O TYR A 17 3.216 -7.571 -5.727 1.00 0.00 O ATOM 222 CB TYR A 17 5.658 -7.312 -8.119 1.00 0.00 C ATOM 223 CG TYR A 17 5.698 -7.346 -9.629 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.855 -6.540 -10.405 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.591 -8.211 -10.247 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.920 -6.611 -11.804 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.662 -8.285 -11.633 1.00 0.00 C ATOM 228 CZ TYR A 17 5.826 -7.485 -12.418 1.00 0.00 C ATOM 229 OH TYR A 17 5.892 -7.559 -13.795 1.00 0.00 O ATOM 0 H TYR A 17 2.760 -7.165 -8.059 1.00 0.00 H new ATOM 0 HA TYR A 17 4.859 -9.285 -7.693 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.474 -6.294 -7.776 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.625 -7.614 -7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.158 -5.867 -9.928 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.237 -8.833 -9.645 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.272 -5.992 -12.407 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.362 -8.960 -12.103 1.00 0.00 H new ATOM 0 HH TYR A 17 6.574 -8.213 -14.055 1.00 0.00 H new ATOM 239 N CYS A 18 5.248 -8.285 -5.205 1.00 0.00 N ATOM 240 CA CYS A 18 4.979 -8.085 -3.747 1.00 0.00 C ATOM 241 C CYS A 18 6.179 -7.434 -3.059 1.00 0.00 C ATOM 242 O CYS A 18 7.284 -7.465 -3.556 1.00 0.00 O ATOM 243 CB CYS A 18 4.752 -9.499 -3.189 1.00 0.00 C ATOM 244 SG CYS A 18 3.137 -10.110 -3.716 1.00 0.00 S ATOM 0 H CYS A 18 6.177 -8.639 -5.434 1.00 0.00 H new ATOM 0 HA CYS A 18 4.125 -7.429 -3.578 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.537 -10.169 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.808 -9.484 -2.101 1.00 0.00 H new ATOM 249 N CYS A 19 5.962 -6.849 -1.914 1.00 0.00 N ATOM 250 CA CYS A 19 7.071 -6.200 -1.179 1.00 0.00 C ATOM 251 C CYS A 19 6.995 -6.521 0.321 1.00 0.00 C ATOM 252 O CYS A 19 6.082 -6.098 1.018 1.00 0.00 O ATOM 253 CB CYS A 19 6.899 -4.699 -1.429 1.00 0.00 C ATOM 254 SG CYS A 19 5.155 -4.252 -1.301 1.00 0.00 S ATOM 0 H CYS A 19 5.052 -6.795 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 19 8.044 -6.555 -1.518 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.483 -4.131 -0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.278 -4.440 -2.418 1.00 0.00 H new ATOM 353 N CYS A 26 3.882 -8.922 3.497 1.00 0.00 N ATOM 354 CA CYS A 26 3.291 -9.379 2.186 1.00 0.00 C ATOM 355 C CYS A 26 2.370 -8.290 1.601 1.00 0.00 C ATOM 356 O CYS A 26 1.161 -8.415 1.641 1.00 0.00 O ATOM 357 CB CYS A 26 2.467 -10.644 2.512 1.00 0.00 C ATOM 358 SG CYS A 26 1.420 -11.071 1.091 1.00 0.00 S ATOM 0 HA CYS A 26 4.069 -9.579 1.449 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.133 -11.474 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.849 -10.471 3.393 1.00 0.00 H new ATOM 363 N VAL A 27 2.920 -7.228 1.052 1.00 0.00 N ATOM 364 CA VAL A 27 2.040 -6.164 0.471 1.00 0.00 C ATOM 365 C VAL A 27 2.271 -6.115 -1.035 1.00 0.00 C ATOM 366 O VAL A 27 3.346 -5.810 -1.490 1.00 0.00 O ATOM 367 CB VAL A 27 2.488 -4.861 1.124 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.623 -3.718 0.597 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.327 -4.969 2.642 1.00 0.00 C ATOM 0 H VAL A 27 3.923 -7.055 0.983 1.00 0.00 H new ATOM 0 HA VAL A 27 0.980 -6.345 0.647 1.00 0.00 H new ATOM 0 HB VAL A 27 3.535 -4.669 0.887 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.936 -2.782 1.059 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.736 -3.645 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.578 -3.911 0.840 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.647 -4.038 3.109 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.281 -5.156 2.885 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.938 -5.791 3.015 1.00 0.00 H new ATOM 379 N CYS A 28 1.282 -6.459 -1.812 1.00 0.00 N ATOM 380 CA CYS A 28 1.494 -6.495 -3.289 1.00 0.00 C ATOM 381 C CYS A 28 0.643 -5.483 -4.042 1.00 0.00 C ATOM 382 O CYS A 28 -0.343 -4.971 -3.550 1.00 0.00 O ATOM 383 CB CYS A 28 1.083 -7.917 -3.676 1.00 0.00 C ATOM 384 SG CYS A 28 1.850 -9.098 -2.545 1.00 0.00 S ATOM 0 H CYS A 28 0.347 -6.714 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 28 2.522 -6.240 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.002 -8.015 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.388 -8.128 -4.701 1.00 0.00 H new ATOM 389 N TYR A 29 1.043 -5.202 -5.255 1.00 0.00 N ATOM 390 CA TYR A 29 0.310 -4.235 -6.100 1.00 0.00 C ATOM 391 C TYR A 29 0.472 -4.622 -7.561 1.00 0.00 C ATOM 392 O TYR A 29 1.199 -5.537 -7.880 1.00 0.00 O ATOM 393 CB TYR A 29 1.005 -2.917 -5.910 1.00 0.00 C ATOM 394 CG TYR A 29 0.933 -2.458 -4.498 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.843 -2.946 -3.577 1.00 0.00 C ATOM 396 CD2 TYR A 29 -0.012 -1.508 -4.131 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.815 -2.485 -2.265 1.00 0.00 C ATOM 398 CE2 TYR A 29 -0.054 -1.042 -2.821 1.00 0.00 C ATOM 399 CZ TYR A 29 0.864 -1.529 -1.879 1.00 0.00 C ATOM 400 OH TYR A 29 0.832 -1.069 -0.579 1.00 0.00 O ATOM 0 H TYR A 29 1.864 -5.615 -5.697 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.748 -4.204 -5.839 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.049 -3.009 -6.210 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.551 -2.169 -6.560 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.573 -3.683 -3.876 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.713 -1.132 -4.862 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.525 -2.863 -1.544 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.791 -0.308 -2.530 1.00 0.00 H new ATOM 0 HH TYR A 29 0.113 -0.410 -0.483 1.00 0.00 H new ATOM 410 N ASP A 30 -0.166 -3.921 -8.457 1.00 0.00 N ATOM 411 CA ASP A 30 -0.006 -4.253 -9.894 1.00 0.00 C ATOM 412 C ASP A 30 1.270 -3.638 -10.483 1.00 0.00 C ATOM 413 O ASP A 30 1.982 -4.279 -11.231 1.00 0.00 O ATOM 414 CB ASP A 30 -1.259 -3.720 -10.576 1.00 0.00 C ATOM 415 CG ASP A 30 -1.163 -2.203 -10.773 1.00 0.00 C ATOM 416 OD1 ASP A 30 -1.087 -1.500 -9.780 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.167 -1.772 -11.916 1.00 0.00 O ATOM 0 H ASP A 30 -0.787 -3.138 -8.255 1.00 0.00 H new ATOM 0 HA ASP A 30 0.103 -5.327 -10.045 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.390 -4.210 -11.541 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.136 -3.959 -9.975 1.00 0.00 H new ATOM 422 N SER A 31 1.573 -2.412 -10.151 1.00 0.00 N ATOM 423 CA SER A 31 2.820 -1.787 -10.703 1.00 0.00 C ATOM 424 C SER A 31 4.015 -2.251 -9.869 1.00 0.00 C ATOM 425 O SER A 31 4.083 -1.933 -8.704 1.00 0.00 O ATOM 426 CB SER A 31 2.615 -0.284 -10.592 1.00 0.00 C ATOM 427 OG SER A 31 1.275 0.036 -10.943 1.00 0.00 O ATOM 0 H SER A 31 1.022 -1.819 -9.530 1.00 0.00 H new ATOM 0 HA SER A 31 3.014 -2.068 -11.738 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.826 0.049 -9.576 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.310 0.239 -11.249 1.00 0.00 H new ATOM 0 HG SER A 31 1.140 1.004 -10.871 1.00 0.00 H new ATOM 433 N LYS A 32 4.958 -3.001 -10.413 1.00 0.00 N ATOM 434 CA LYS A 32 6.109 -3.431 -9.552 1.00 0.00 C ATOM 435 C LYS A 32 6.635 -2.156 -8.869 1.00 0.00 C ATOM 436 O LYS A 32 7.017 -2.147 -7.712 1.00 0.00 O ATOM 437 CB LYS A 32 7.156 -4.093 -10.497 1.00 0.00 C ATOM 438 CG LYS A 32 7.993 -3.039 -11.251 1.00 0.00 C ATOM 439 CD LYS A 32 9.220 -3.703 -11.934 1.00 0.00 C ATOM 440 CE LYS A 32 9.825 -4.795 -11.023 1.00 0.00 C ATOM 441 NZ LYS A 32 11.139 -5.125 -11.642 1.00 0.00 N ATOM 0 H LYS A 32 4.979 -3.322 -11.381 1.00 0.00 H new ATOM 0 HA LYS A 32 5.850 -4.155 -8.779 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.818 -4.734 -9.914 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.644 -4.733 -11.216 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.376 -2.545 -12.001 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.329 -2.269 -10.557 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.920 -4.141 -12.886 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.974 -2.947 -12.154 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.949 -4.434 -10.002 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.179 -5.672 -10.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.612 -5.861 -11.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.989 -5.472 -12.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.734 -4.273 -11.668 1.00 0.00 H new ATOM 455 N ALA A 33 6.584 -1.053 -9.577 1.00 0.00 N ATOM 456 CA ALA A 33 6.988 0.233 -8.985 1.00 0.00 C ATOM 457 C ALA A 33 6.127 0.503 -7.759 1.00 0.00 C ATOM 458 O ALA A 33 6.635 0.857 -6.731 1.00 0.00 O ATOM 459 CB ALA A 33 6.706 1.278 -10.064 1.00 0.00 C ATOM 0 H ALA A 33 6.275 -1.002 -10.548 1.00 0.00 H new ATOM 0 HA ALA A 33 8.033 0.246 -8.676 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.983 2.266 -9.695 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.289 1.047 -10.955 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.645 1.268 -10.312 1.00 0.00 H new ATOM 465 N ILE A 34 4.818 0.321 -7.837 1.00 0.00 N ATOM 466 CA ILE A 34 3.990 0.562 -6.642 1.00 0.00 C ATOM 467 C ILE A 34 4.482 -0.310 -5.505 1.00 0.00 C ATOM 468 O ILE A 34 4.351 0.007 -4.344 1.00 0.00 O ATOM 469 CB ILE A 34 2.598 0.229 -7.088 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.051 1.411 -7.888 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.707 -0.015 -5.873 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.539 1.297 -7.950 1.00 0.00 C ATOM 0 H ILE A 34 4.313 0.021 -8.671 1.00 0.00 H new ATOM 0 HA ILE A 34 4.034 1.583 -6.262 1.00 0.00 H new ATOM 0 HB ILE A 34 2.612 -0.671 -7.702 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.340 2.351 -7.419 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.471 1.414 -8.894 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.697 -0.256 -6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.106 -0.845 -5.290 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.681 0.882 -5.255 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.134 2.134 -8.518 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.264 0.361 -8.437 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.131 1.313 -6.939 1.00 0.00 H new ATOM 484 N CYS A 35 5.092 -1.390 -5.848 1.00 0.00 N ATOM 485 CA CYS A 35 5.660 -2.279 -4.791 1.00 0.00 C ATOM 486 C CYS A 35 6.684 -1.443 -4.038 1.00 0.00 C ATOM 487 O CYS A 35 6.488 -1.094 -2.906 1.00 0.00 O ATOM 488 CB CYS A 35 6.349 -3.457 -5.497 1.00 0.00 C ATOM 489 SG CYS A 35 7.285 -4.427 -4.282 1.00 0.00 S ATOM 0 H CYS A 35 5.229 -1.707 -6.808 1.00 0.00 H new ATOM 0 HA CYS A 35 4.905 -2.664 -4.106 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.606 -4.087 -5.986 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.017 -3.088 -6.276 1.00 0.00 H new ATOM 494 N ASN A 36 7.758 -1.072 -4.674 1.00 0.00 N ATOM 495 CA ASN A 36 8.759 -0.205 -3.963 1.00 0.00 C ATOM 496 C ASN A 36 8.091 1.077 -3.408 1.00 0.00 C ATOM 497 O ASN A 36 8.213 1.407 -2.246 1.00 0.00 O ATOM 498 CB ASN A 36 9.800 0.161 -5.036 1.00 0.00 C ATOM 499 CG ASN A 36 10.624 -1.079 -5.387 1.00 0.00 C ATOM 500 OD1 ASN A 36 11.600 -1.380 -4.730 1.00 0.00 O ATOM 501 ND2 ASN A 36 10.269 -1.815 -6.404 1.00 0.00 N ATOM 0 H ASN A 36 7.991 -1.321 -5.635 1.00 0.00 H new ATOM 0 HA ASN A 36 9.202 -0.719 -3.110 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.302 0.544 -5.926 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.453 0.954 -4.670 1.00 0.00 H new ATOM 0 HD21 ASN A 36 10.811 -2.644 -6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 36 9.449 -1.562 -6.955 1.00 0.00 H new ATOM 508 N LYS A 37 7.427 1.807 -4.260 1.00 0.00 N ATOM 509 CA LYS A 37 6.770 3.100 -3.879 1.00 0.00 C ATOM 510 C LYS A 37 5.662 2.980 -2.814 1.00 0.00 C ATOM 511 O LYS A 37 5.852 3.319 -1.664 1.00 0.00 O ATOM 512 CB LYS A 37 6.168 3.601 -5.191 1.00 0.00 C ATOM 513 CG LYS A 37 5.755 5.075 -5.065 1.00 0.00 C ATOM 514 CD LYS A 37 4.449 5.191 -4.268 1.00 0.00 C ATOM 515 CE LYS A 37 3.628 6.378 -4.786 1.00 0.00 C ATOM 516 NZ LYS A 37 4.419 7.584 -4.416 1.00 0.00 N ATOM 0 H LYS A 37 7.306 1.555 -5.241 1.00 0.00 H new ATOM 0 HA LYS A 37 7.502 3.765 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 37 6.893 3.488 -5.997 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.301 2.995 -5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.544 5.641 -4.569 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.625 5.510 -6.056 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.873 4.270 -4.361 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.669 5.324 -3.209 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.483 6.317 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.637 6.401 -4.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.804 8.422 -4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.809 7.464 -3.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.198 7.710 -5.094 1.00 0.00 H new ATOM 530 N ASN A 38 4.482 2.561 -3.214 1.00 0.00 N ATOM 531 CA ASN A 38 3.336 2.482 -2.293 1.00 0.00 C ATOM 532 C ASN A 38 3.576 1.541 -1.141 1.00 0.00 C ATOM 533 O ASN A 38 3.039 1.713 -0.063 1.00 0.00 O ATOM 534 CB ASN A 38 2.236 1.980 -3.181 1.00 0.00 C ATOM 535 CG ASN A 38 1.689 3.131 -4.018 1.00 0.00 C ATOM 536 OD1 ASN A 38 2.078 3.243 -5.250 1.00 0.00 O flip ATOM 537 ND2 ASN A 38 0.940 3.955 -3.533 1.00 0.00 N flip ATOM 0 H ASN A 38 4.276 2.266 -4.169 1.00 0.00 H new ATOM 0 HA ASN A 38 3.120 3.438 -1.815 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.612 1.190 -3.832 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.439 1.544 -2.579 1.00 0.00 H new ATOM 0 HD21 ASN A 38 0.638 3.861 -2.563 1.00 0.00 H new ATOM 0 HD22 ASN A 38 0.613 4.741 -4.095 1.00 0.00 H new ATOM 544 N CYS A 39 4.351 0.538 -1.357 1.00 0.00 N ATOM 545 CA CYS A 39 4.594 -0.438 -0.243 1.00 0.00 C ATOM 546 C CYS A 39 5.021 0.279 1.044 1.00 0.00 C ATOM 547 O CYS A 39 4.745 -0.180 2.136 1.00 0.00 O ATOM 548 CB CYS A 39 5.713 -1.346 -0.712 1.00 0.00 C ATOM 549 SG CYS A 39 5.100 -2.383 -2.062 1.00 0.00 S ATOM 0 H CYS A 39 4.829 0.337 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 39 3.682 -0.991 -0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.563 -0.753 -1.049 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.064 -1.968 0.112 1.00 0.00 H new