USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.56! C(o=-3.6!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.888 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.347 X(o=-0.35,f=-0.074) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.261 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N GLY A 2 -8.606 4.084 2.228 1.00 0.00 N ATOM 16 CA GLY A 2 -7.461 3.744 1.395 1.00 0.00 C ATOM 17 C GLY A 2 -6.149 4.211 1.992 1.00 0.00 C ATOM 18 O GLY A 2 -5.378 4.913 1.332 1.00 0.00 O ATOM 0 HA2 GLY A 2 -7.427 2.664 1.253 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.587 4.192 0.409 1.00 0.00 H new ATOM 22 N CYS A 3 -5.902 3.815 3.246 1.00 0.00 N ATOM 23 CA CYS A 3 -4.680 4.185 3.957 1.00 0.00 C ATOM 24 C CYS A 3 -4.100 2.974 4.687 1.00 0.00 C ATOM 25 O CYS A 3 -4.710 2.451 5.628 1.00 0.00 O ATOM 26 CB CYS A 3 -4.962 5.319 4.954 1.00 0.00 C ATOM 27 SG CYS A 3 -3.556 6.448 5.238 1.00 0.00 S ATOM 0 H CYS A 3 -6.540 3.234 3.790 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.950 4.535 3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.810 5.900 4.593 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.258 4.882 5.907 1.00 0.00 H new ATOM 32 N ALA A 4 -2.926 2.528 4.233 1.00 0.00 N ATOM 33 CA ALA A 4 -2.243 1.387 4.834 1.00 0.00 C ATOM 34 C ALA A 4 -0.888 1.803 5.403 1.00 0.00 C ATOM 35 O ALA A 4 -0.236 2.705 4.868 1.00 0.00 O ATOM 36 CB ALA A 4 -2.075 0.271 3.814 1.00 0.00 C ATOM 0 H ALA A 4 -2.429 2.945 3.446 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.856 1.016 5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.564 -0.572 4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.055 -0.049 3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.486 0.633 2.972 1.00 0.00 H new ATOM 42 N PHE A 5 -0.474 1.138 6.487 1.00 0.00 N ATOM 43 CA PHE A 5 0.805 1.428 7.149 1.00 0.00 C ATOM 44 C PHE A 5 1.930 0.546 6.586 1.00 0.00 C ATOM 45 O PHE A 5 1.668 -0.370 5.800 1.00 0.00 O ATOM 46 CB PHE A 5 0.671 1.219 8.664 1.00 0.00 C ATOM 47 CG PHE A 5 -0.195 2.243 9.345 1.00 0.00 C ATOM 48 CD1 PHE A 5 0.353 3.414 9.844 1.00 0.00 C ATOM 49 CD2 PHE A 5 -1.558 2.033 9.487 1.00 0.00 C ATOM 50 CE1 PHE A 5 -0.441 4.356 10.470 1.00 0.00 C ATOM 51 CE2 PHE A 5 -2.357 2.971 10.113 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.798 4.134 10.605 1.00 0.00 C ATOM 0 H PHE A 5 -1.010 0.390 6.928 1.00 0.00 H new ATOM 0 HA PHE A 5 1.064 2.469 6.954 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.258 0.227 8.849 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.664 1.240 9.113 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.413 3.593 9.742 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.001 1.126 9.104 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.001 5.265 10.853 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.417 2.795 10.217 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.420 4.869 11.094 1.00 0.00 H new ATOM 62 N GLU A 6 3.183 0.830 6.995 1.00 0.00 N ATOM 63 CA GLU A 6 4.356 0.066 6.539 1.00 0.00 C ATOM 64 C GLU A 6 4.298 -1.380 7.039 1.00 0.00 C ATOM 65 O GLU A 6 3.952 -1.636 8.196 1.00 0.00 O ATOM 66 CB GLU A 6 5.654 0.739 7.011 1.00 0.00 C ATOM 67 CG GLU A 6 6.905 0.294 6.255 1.00 0.00 C ATOM 68 CD GLU A 6 8.186 0.792 6.897 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.527 0.306 7.997 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.848 1.666 6.300 1.00 0.00 O ATOM 0 H GLU A 6 3.406 1.586 7.642 1.00 0.00 H new ATOM 0 HA GLU A 6 4.344 0.052 5.449 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.547 1.819 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.792 0.531 8.072 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.927 -0.795 6.207 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.853 0.658 5.229 1.00 0.00 H new ATOM 77 N GLY A 7 4.645 -2.308 6.144 1.00 0.00 N ATOM 78 CA GLY A 7 4.625 -3.733 6.469 1.00 0.00 C ATOM 79 C GLY A 7 3.245 -4.361 6.312 1.00 0.00 C ATOM 80 O GLY A 7 3.093 -5.577 6.458 1.00 0.00 O ATOM 0 H GLY A 7 4.942 -2.097 5.191 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.332 -4.257 5.825 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.966 -3.871 7.495 1.00 0.00 H new ATOM 84 N GLU A 8 2.243 -3.521 6.013 1.00 0.00 N ATOM 85 CA GLU A 8 0.860 -3.970 5.834 1.00 0.00 C ATOM 86 C GLU A 8 0.571 -4.252 4.356 1.00 0.00 C ATOM 87 O GLU A 8 1.250 -3.722 3.470 1.00 0.00 O ATOM 88 CB GLU A 8 -0.108 -2.908 6.376 1.00 0.00 C ATOM 89 CG GLU A 8 -1.462 -3.459 6.803 1.00 0.00 C ATOM 90 CD GLU A 8 -2.368 -2.393 7.387 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.123 -1.765 6.614 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.324 -2.185 8.617 1.00 0.00 O ATOM 0 H GLU A 8 2.371 -2.517 5.890 1.00 0.00 H new ATOM 0 HA GLU A 8 0.718 -4.896 6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.355 -2.411 7.229 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.262 -2.148 5.610 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.952 -3.915 5.943 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.313 -4.248 7.541 1.00 0.00 H new ATOM 99 N SER A 9 -0.443 -5.088 4.108 1.00 0.00 N ATOM 100 CA SER A 9 -0.836 -5.454 2.748 1.00 0.00 C ATOM 101 C SER A 9 -2.005 -4.591 2.264 1.00 0.00 C ATOM 102 O SER A 9 -3.106 -4.649 2.823 1.00 0.00 O ATOM 103 CB SER A 9 -1.205 -6.942 2.685 1.00 0.00 C ATOM 104 OG SER A 9 -1.383 -7.374 1.346 1.00 0.00 O ATOM 0 H SER A 9 -1.007 -5.524 4.837 1.00 0.00 H new ATOM 0 HA SER A 9 0.012 -5.274 2.087 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.421 -7.533 3.159 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.121 -7.116 3.250 1.00 0.00 H new ATOM 0 HG SER A 9 -1.616 -8.326 1.338 1.00 0.00 H new ATOM 110 N CYS A 10 -1.743 -3.786 1.229 1.00 0.00 N ATOM 111 CA CYS A 10 -2.761 -2.909 0.647 1.00 0.00 C ATOM 112 C CYS A 10 -3.010 -3.272 -0.818 1.00 0.00 C ATOM 113 O CYS A 10 -2.124 -3.807 -1.492 1.00 0.00 O ATOM 114 CB CYS A 10 -2.343 -1.434 0.777 1.00 0.00 C ATOM 115 SG CYS A 10 -1.308 -0.796 -0.584 1.00 0.00 S ATOM 0 H CYS A 10 -0.831 -3.725 0.777 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.691 -3.051 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.243 -0.823 0.845 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.801 -1.308 1.714 1.00 0.00 H new ATOM 120 N ASN A 11 -4.217 -2.967 -1.297 1.00 0.00 N ATOM 121 CA ASN A 11 -4.606 -3.246 -2.679 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.977 -3.507 1.00 0.00 C ATOM 123 O ASN A 11 -4.908 -0.908 -3.054 1.00 0.00 O ATOM 124 CB ASN A 11 -6.033 -3.797 -2.750 1.00 0.00 C ATOM 125 CG ASN A 11 -6.259 -4.976 -1.819 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.239 -6.131 -2.242 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.464 -4.682 -0.541 1.00 0.00 N ATOM 0 H ASN A 11 -4.948 -2.522 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.926 -3.999 -3.078 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.736 -3.003 -2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.248 -4.103 -3.774 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.614 -5.430 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.472 -3.709 -0.237 1.00 0.00 H new ATOM 134 N VAL A 12 -3.990 -2.100 -4.722 1.00 0.00 N ATOM 135 CA VAL A 12 -3.836 -0.937 -5.605 1.00 0.00 C ATOM 136 C VAL A 12 -5.071 -0.760 -6.508 1.00 0.00 C ATOM 137 O VAL A 12 -5.010 -0.084 -7.543 1.00 0.00 O ATOM 138 CB VAL A 12 -2.537 -1.018 -6.466 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.299 -1.070 -5.574 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.563 -2.211 -7.423 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.982 -5.121 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.747 -0.062 -4.961 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.491 -0.113 -7.072 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.405 -1.126 -6.195 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.257 -0.172 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.350 -1.949 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.641 -2.232 -8.004 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.652 -3.135 -6.851 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.415 -2.118 -8.097 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.358 -6.085 1.00 0.00 N ATOM 151 CA GLU A 13 -7.430 -1.316 -6.847 1.00 0.00 C ATOM 152 C GLU A 13 -8.511 -0.505 -6.128 1.00 0.00 C ATOM 153 O GLU A 13 -9.369 0.100 -6.778 1.00 0.00 O ATOM 154 CB GLU A 13 -7.937 -2.748 -7.079 1.00 0.00 C ATOM 155 CG GLU A 13 -6.987 -3.655 -7.861 1.00 0.00 C ATOM 156 CD GLU A 13 -7.067 -3.442 -9.363 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.313 -2.593 -9.883 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.883 -4.125 -10.016 1.00 0.00 O ATOM 0 H GLU A 13 -6.253 -1.880 -5.211 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.222 -0.828 -7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.137 -3.207 -6.111 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.887 -2.698 -7.611 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.965 -3.475 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.218 -4.696 -7.634 1.00 0.00 H new ATOM 165 N PHE A 14 -8.462 -0.495 -4.783 1.00 0.00 N ATOM 166 CA PHE A 14 -9.464 0.211 -3.963 1.00 0.00 C ATOM 167 C PHE A 14 -8.874 0.739 -2.647 1.00 0.00 C ATOM 168 O PHE A 14 -9.132 1.886 -2.271 1.00 0.00 O ATOM 169 CB PHE A 14 -10.663 -0.722 -3.671 1.00 0.00 C ATOM 170 CG PHE A 14 -10.260 -2.136 -3.338 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.061 -3.064 -4.347 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.043 -2.518 -2.028 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.656 -4.347 -4.054 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.630 -3.799 -1.728 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.437 -4.713 -2.743 1.00 0.00 C ATOM 0 H PHE A 14 -7.739 -0.968 -4.241 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.802 1.075 -4.536 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.238 -0.312 -2.841 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.322 -0.736 -4.539 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.225 -2.778 -5.375 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.198 -1.806 -1.231 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.510 -5.064 -4.848 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.458 -4.086 -0.701 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.114 -5.717 -2.510 1.00 0.00 H new ATOM 185 N TYR A 15 -8.086 -0.101 -1.957 1.00 0.00 N ATOM 186 CA TYR A 15 -7.470 0.277 -0.677 1.00 0.00 C ATOM 187 C TYR A 15 -5.926 0.314 -0.784 1.00 0.00 C ATOM 188 O TYR A 15 -5.243 -0.593 -0.289 1.00 0.00 O ATOM 189 CB TYR A 15 -7.912 -0.694 0.432 1.00 0.00 C ATOM 190 CG TYR A 15 -7.749 -0.154 1.844 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.524 -0.218 2.507 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.824 0.417 2.513 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.382 0.270 3.791 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.688 0.909 3.797 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.465 0.833 4.432 1.00 0.00 C ATOM 196 OH TYR A 15 -7.327 1.321 5.711 1.00 0.00 O ATOM 0 H TYR A 15 -7.861 -1.047 -2.265 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.808 1.281 -0.422 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.959 -0.954 0.274 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.338 -1.616 0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.672 -0.656 2.008 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.783 0.478 2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.427 0.211 4.291 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.535 1.351 4.301 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.447 1.741 5.808 1.00 0.00 H new ATOM 206 N PRO A 16 -5.347 1.358 -1.450 1.00 0.00 N ATOM 207 CA PRO A 16 -3.880 1.496 -1.603 1.00 0.00 C ATOM 208 C PRO A 16 -3.178 1.901 -0.293 1.00 0.00 C ATOM 209 O PRO A 16 -3.810 1.930 0.767 1.00 0.00 O ATOM 210 CB PRO A 16 -3.751 2.599 -2.667 1.00 0.00 C ATOM 211 CG PRO A 16 -4.988 3.419 -2.533 1.00 0.00 C ATOM 212 CD PRO A 16 -6.071 2.462 -2.128 1.00 0.00 C ATOM 0 HA PRO A 16 -3.402 0.556 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.859 3.203 -2.502 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.667 2.173 -3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.859 4.202 -1.786 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.234 3.913 -3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.791 2.935 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.627 2.101 -2.993 1.00 0.00 H new ATOM 220 N CYS A 17 -1.869 2.211 -0.378 1.00 0.00 N ATOM 221 CA CYS A 17 -1.081 2.623 0.790 1.00 0.00 C ATOM 222 C CYS A 17 -1.497 4.028 1.274 1.00 0.00 C ATOM 223 O CYS A 17 -2.422 4.628 0.717 1.00 0.00 O ATOM 224 CB CYS A 17 0.416 2.605 0.450 1.00 0.00 C ATOM 225 SG CYS A 17 1.120 0.946 0.177 1.00 0.00 S ATOM 0 H CYS A 17 -1.338 2.182 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.274 1.915 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.578 3.204 -0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.964 3.088 1.260 1.00 0.00 H new ATOM 230 N CYS A 18 -0.811 4.542 2.310 1.00 0.00 N ATOM 231 CA CYS A 18 -1.106 5.863 2.867 1.00 0.00 C ATOM 232 C CYS A 18 -0.394 6.977 2.077 1.00 0.00 C ATOM 233 O CYS A 18 0.839 6.995 2.009 1.00 0.00 O ATOM 234 CB CYS A 18 -0.710 5.924 4.345 1.00 0.00 C ATOM 235 SG CYS A 18 -1.955 5.221 5.474 1.00 0.00 S ATOM 0 H CYS A 18 -0.046 4.055 2.777 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.181 6.025 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.231 5.391 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.530 6.963 4.620 1.00 0.00 H new ATOM 240 N PRO A 19 -1.166 7.922 1.455 1.00 0.00 N ATOM 241 CA PRO A 19 -0.591 9.030 0.672 1.00 0.00 C ATOM 242 C PRO A 19 -0.055 10.169 1.547 1.00 0.00 C ATOM 243 O PRO A 19 -0.468 10.320 2.701 1.00 0.00 O ATOM 244 CB PRO A 19 -1.772 9.505 -0.180 1.00 0.00 C ATOM 245 CG PRO A 19 -3.000 9.159 0.598 1.00 0.00 C ATOM 246 CD PRO A 19 -2.653 7.967 1.457 1.00 0.00 C ATOM 0 HA PRO A 19 0.273 8.709 0.091 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.715 10.578 -0.364 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.774 9.014 -1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.316 10.000 1.215 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.828 8.925 -0.071 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.045 8.080 2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.078 7.049 1.051 1.00 0.00 H new ATOM 254 N GLY A 20 0.862 10.961 0.980 1.00 0.00 N ATOM 255 CA GLY A 20 1.453 12.079 1.705 1.00 0.00 C ATOM 256 C GLY A 20 2.742 11.706 2.418 1.00 0.00 C ATOM 257 O GLY A 20 3.642 12.539 2.556 1.00 0.00 O ATOM 0 H GLY A 20 1.206 10.845 0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.652 12.893 1.008 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.735 12.452 2.435 1.00 0.00 H new ATOM 261 N LEU A 21 2.825 10.445 2.872 1.00 0.00 N ATOM 262 CA LEU A 21 4.002 9.935 3.582 1.00 0.00 C ATOM 263 C LEU A 21 5.077 9.465 2.594 1.00 0.00 C ATOM 264 O LEU A 21 6.196 9.989 2.595 1.00 0.00 O ATOM 265 CB LEU A 21 3.603 8.780 4.522 1.00 0.00 C ATOM 266 CG LEU A 21 2.397 9.031 5.447 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.905 7.718 6.034 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.747 10.008 6.565 1.00 0.00 C ATOM 0 H LEU A 21 2.081 9.757 2.757 1.00 0.00 H new ATOM 0 HA LEU A 21 4.416 10.748 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.388 7.903 3.912 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.464 8.533 5.143 1.00 0.00 H new ATOM 0 HG LEU A 21 1.602 9.477 4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.052 7.908 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.603 7.049 5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.706 7.254 6.610 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.874 10.163 7.199 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.562 9.600 7.163 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.055 10.960 6.133 1.00 0.00 H new ATOM 280 N GLY A 22 4.725 8.477 1.758 1.00 0.00 N ATOM 281 CA GLY A 22 5.653 7.954 0.768 1.00 0.00 C ATOM 282 C GLY A 22 5.722 6.438 0.751 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.872 0.535 1.00 0.00 O ATOM 0 H GLY A 22 3.807 8.032 1.754 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.358 8.308 -0.220 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.648 8.354 0.966 1.00 0.00 H new ATOM 287 N LEU A 23 4.577 5.776 0.974 1.00 0.00 N ATOM 288 CA LEU A 23 4.512 4.310 0.978 1.00 0.00 C ATOM 289 C LEU A 23 4.201 3.761 -0.415 1.00 0.00 C ATOM 290 O LEU A 23 3.614 4.453 -1.252 1.00 0.00 O ATOM 291 CB LEU A 23 3.434 3.807 1.969 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.753 3.478 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.927 2.778 3.761 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.129 5.132 4.027 1.00 0.00 C ATOM 0 H LEU A 23 3.684 6.234 1.154 1.00 0.00 H new ATOM 0 HA LEU A 23 5.492 3.949 1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.557 4.444 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.141 2.804 1.660 1.00 0.00 H new ATOM 0 HG LEU A 23 2.902 3.390 3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.144 2.773 4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.634 1.777 3.445 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.817 3.086 3.211 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.374 5.052 5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.983 5.540 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.271 5.793 3.902 1.00 0.00 H new ATOM 306 N THR A 24 4.606 2.508 -0.641 1.00 0.00 N ATOM 307 CA THR A 24 4.381 1.817 -1.914 1.00 0.00 C ATOM 308 C THR A 24 4.065 0.337 -1.668 1.00 0.00 C ATOM 309 O THR A 24 4.802 -0.343 -0.952 1.00 0.00 O ATOM 310 CB THR A 24 5.605 1.961 -2.876 1.00 0.00 C ATOM 311 OG1 THR A 24 5.360 1.258 -4.102 1.00 0.00 O ATOM 312 CG2 THR A 24 6.909 1.451 -2.250 1.00 0.00 C ATOM 0 H THR A 24 5.098 1.945 0.052 1.00 0.00 H new ATOM 0 HA THR A 24 3.526 2.288 -2.398 1.00 0.00 H new ATOM 0 HB THR A 24 5.726 3.026 -3.072 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.133 1.357 -4.696 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.726 1.575 -2.961 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.125 2.020 -1.346 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.803 0.396 -1.998 1.00 0.00 H new ATOM 320 N CYS A 25 2.972 -0.149 -2.269 1.00 0.00 N ATOM 321 CA CYS A 25 2.559 -1.548 -2.118 1.00 0.00 C ATOM 322 C CYS A 25 3.285 -2.440 -3.126 1.00 0.00 C ATOM 323 O CYS A 25 3.219 -2.204 -4.338 1.00 0.00 O ATOM 324 CB CYS A 25 1.045 -1.679 -2.281 1.00 0.00 C ATOM 325 SG CYS A 25 0.176 -2.168 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.358 0.407 -2.864 1.00 0.00 H new ATOM 0 HA CYS A 25 2.830 -1.877 -1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.643 -0.727 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.836 -2.414 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.977 -3.461 -2.609 1.00 0.00 N ATOM 331 CA ILE A 26 4.744 -4.385 -3.445 1.00 0.00 C ATOM 332 C ILE A 26 4.291 -5.842 -3.222 1.00 0.00 C ATOM 333 O ILE A 26 4.375 -6.344 -2.098 1.00 0.00 O ATOM 334 CB ILE A 26 6.279 -4.251 -3.174 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.747 -2.768 -3.265 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.101 -5.144 -4.113 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.569 -2.091 -4.627 1.00 0.00 C ATOM 0 H ILE A 26 4.020 -3.667 -1.611 1.00 0.00 H new ATOM 0 HA ILE A 26 4.553 -4.119 -4.485 1.00 0.00 H new ATOM 0 HB ILE A 26 6.454 -4.595 -2.155 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.202 -2.189 -2.520 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.802 -2.723 -2.994 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.162 -5.023 -3.894 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.817 -6.186 -3.966 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.909 -4.858 -5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.928 -1.063 -4.572 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.138 -2.635 -5.381 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.513 -2.092 -4.899 1.00 0.00 H new ATOM 349 N PRO A 27 3.808 -6.543 -4.297 1.00 0.00 N ATOM 350 CA PRO A 27 3.689 -5.989 -5.671 1.00 0.00 C ATOM 351 C PRO A 27 2.539 -4.979 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.628 -4.037 -6.612 1.00 0.00 O ATOM 353 CB PRO A 27 3.431 -7.228 -6.525 1.00 0.00 C ATOM 354 CG PRO A 27 2.782 -8.211 -5.610 1.00 0.00 C ATOM 355 CD PRO A 27 3.360 -7.956 -4.243 1.00 0.00 C ATOM 0 HA PRO A 27 4.579 -5.428 -5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.786 -6.994 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.361 -7.625 -6.933 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.700 -8.083 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.981 -9.233 -5.932 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.616 -8.109 -3.461 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.190 -8.629 -4.029 1.00 0.00 H new ATOM 363 N GLY A 28 1.471 -5.197 -5.043 1.00 0.00 N ATOM 364 CA GLY A 28 0.315 -4.313 -5.069 1.00 0.00 C ATOM 365 C GLY A 28 -0.848 -4.847 -5.886 1.00 0.00 C ATOM 366 O GLY A 28 -1.990 -4.465 -5.633 1.00 0.00 O ATOM 0 H GLY A 28 1.389 -5.979 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.021 -4.140 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.617 -3.347 -5.473 1.00 0.00 H new ATOM 370 N ASN A 29 -0.561 -5.722 -6.859 1.00 0.00 N ATOM 371 CA ASN A 29 -1.604 -6.304 -7.714 1.00 0.00 C ATOM 372 C ASN A 29 -1.738 -7.821 -7.467 1.00 0.00 C ATOM 373 O ASN A 29 -0.809 -8.574 -7.786 1.00 0.00 O ATOM 374 CB ASN A 29 -1.295 -6.041 -9.195 1.00 0.00 C ATOM 375 CG ASN A 29 -1.428 -4.579 -9.576 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.501 -4.126 -9.975 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.337 -3.834 -9.454 1.00 0.00 N ATOM 0 H ASN A 29 0.383 -6.042 -7.073 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.550 -5.827 -7.459 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.282 -6.378 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.969 -6.635 -9.812 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.366 -2.843 -9.695 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.531 -4.252 -9.119 1.00 0.00 H new ATOM 384 N PRO A 30 -2.884 -8.312 -6.878 1.00 0.00 N ATOM 385 CA PRO A 30 -4.043 -7.484 -6.441 1.00 0.00 C ATOM 386 C PRO A 30 -3.734 -6.605 -5.220 1.00 0.00 C ATOM 387 O PRO A 30 -4.372 -5.568 -5.017 1.00 0.00 O ATOM 388 CB PRO A 30 -5.111 -8.526 -6.090 1.00 0.00 C ATOM 389 CG PRO A 30 -4.360 -9.769 -5.760 1.00 0.00 C ATOM 390 CD PRO A 30 -3.127 -9.752 -6.621 1.00 0.00 C ATOM 0 HA PRO A 30 -4.343 -6.780 -7.217 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.717 -8.198 -5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.791 -8.688 -6.926 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.097 -9.796 -4.703 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.964 -10.654 -5.961 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.280 -10.215 -6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.282 -10.302 -7.549 1.00 0.00 H new ATOM 398 N ASP A 31 -2.749 -7.037 -4.416 1.00 0.00 N ATOM 399 CA ASP A 31 -2.319 -6.302 -3.216 1.00 0.00 C ATOM 400 C ASP A 31 -0.857 -6.610 -2.886 1.00 0.00 C ATOM 401 O ASP A 31 -0.360 -7.700 -3.189 1.00 0.00 O ATOM 402 CB ASP A 31 -3.218 -6.618 -1.998 1.00 0.00 C ATOM 403 CG ASP A 31 -3.396 -8.109 -1.731 1.00 0.00 C ATOM 404 OD1 ASP A 31 -2.583 -8.678 -0.973 1.00 0.00 O ATOM 405 OD2 ASP A 31 -4.349 -8.700 -2.282 1.00 0.00 O ATOM 0 H ASP A 31 -2.231 -7.901 -4.578 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.415 -5.239 -3.437 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.790 -6.149 -1.112 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.198 -6.168 -2.156 1.00 0.00 H new ATOM 410 N GLY A 32 -0.185 -5.638 -2.263 1.00 0.00 N ATOM 411 CA GLY A 32 1.212 -5.799 -1.888 1.00 0.00 C ATOM 412 C GLY A 32 1.518 -5.210 -0.525 1.00 0.00 C ATOM 413 O GLY A 32 0.601 -4.862 0.223 1.00 0.00 O ATOM 0 H GLY A 32 -0.589 -4.736 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.465 -6.859 -1.887 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.843 -5.321 -2.637 1.00 0.00 H new ATOM 417 N THR A 33 2.810 -5.099 -0.207 1.00 0.00 N ATOM 418 CA THR A 33 3.253 -4.552 1.074 1.00 0.00 C ATOM 419 C THR A 33 3.647 -3.091 0.945 1.00 0.00 C ATOM 420 O THR A 33 4.363 -2.711 0.015 1.00 0.00 O ATOM 421 CB THR A 33 4.437 -5.345 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.233 -5.912 0.611 1.00 0.00 O ATOM 423 CG2 THR A 33 3.941 -6.446 2.585 1.00 0.00 C ATOM 0 H THR A 33 3.570 -5.383 -0.825 1.00 0.00 H new ATOM 0 HA THR A 33 2.405 -4.638 1.754 1.00 0.00 H new ATOM 0 HB THR A 33 5.053 -4.654 2.236 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.882 -6.538 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.793 -6.994 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.373 -6.005 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.301 -7.130 2.027 1.00 0.00 H new ATOM 431 N CYS A 34 3.178 -2.283 1.902 1.00 0.00 N ATOM 432 CA CYS A 34 3.456 -0.847 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.845 -0.559 2.506 1.00 0.00 C ATOM 434 O CYS A 34 5.086 -0.718 3.710 1.00 0.00 O ATOM 435 CB CYS A 34 2.376 -0.115 2.734 1.00 0.00 C ATOM 436 SG CYS A 34 0.749 -0.042 1.913 1.00 0.00 S ATOM 0 H CYS A 34 2.597 -2.607 2.675 1.00 0.00 H new ATOM 0 HA CYS A 34 3.441 -0.479 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.261 -0.608 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.715 0.901 2.934 1.00 0.00 H new ATOM 441 N TYR A 35 5.751 -0.161 1.614 1.00 0.00 N ATOM 442 CA TYR A 35 7.128 0.167 1.978 1.00 0.00 C ATOM 443 C TYR A 35 7.394 1.652 1.794 1.00 0.00 C ATOM 444 O TYR A 35 6.837 2.282 0.893 1.00 0.00 O ATOM 445 CB TYR A 35 8.116 -0.646 1.132 1.00 0.00 C ATOM 446 CG TYR A 35 8.259 -2.086 1.575 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.966 -2.408 2.727 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.686 -3.120 0.844 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.098 -3.716 3.140 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.814 -4.433 1.252 1.00 0.00 C ATOM 451 CZ TYR A 35 8.520 -4.727 2.401 1.00 0.00 C ATOM 452 OH TYR A 35 8.649 -6.034 2.809 1.00 0.00 O ATOM 0 H TYR A 35 5.551 -0.057 0.619 1.00 0.00 H new ATOM 0 HA TYR A 35 7.268 -0.087 3.029 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.791 -0.626 0.092 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.094 -0.165 1.170 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.420 -1.619 3.309 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.133 -2.893 -0.056 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.651 -3.948 4.038 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.364 -5.227 0.674 1.00 0.00 H new ATOM 0 HH TYR A 35 8.182 -6.621 2.178 1.00 0.00 H new ATOM 462 N TYR A 36 8.258 2.204 2.653 1.00 0.00 N ATOM 463 CA TYR A 36 8.606 3.630 2.599 1.00 0.00 C ATOM 464 C TYR A 36 9.613 3.912 1.486 1.00 0.00 C ATOM 465 O TYR A 36 10.647 3.245 1.387 1.00 0.00 O ATOM 466 CB TYR A 36 9.168 4.104 3.943 1.00 0.00 C ATOM 467 CG TYR A 36 8.178 4.897 4.776 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.836 6.202 4.435 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.589 4.341 5.905 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.940 6.927 5.194 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.692 5.062 6.670 1.00 0.00 C ATOM 472 CZ TYR A 36 6.371 6.354 6.310 1.00 0.00 C ATOM 473 OH TYR A 36 5.478 7.074 7.070 1.00 0.00 O ATOM 0 H TYR A 36 8.730 1.686 3.394 1.00 0.00 H new ATOM 0 HA TYR A 36 7.691 4.183 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.497 3.236 4.515 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.050 4.719 3.761 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.280 6.655 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.836 3.329 6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.686 7.939 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.244 4.616 7.546 1.00 0.00 H new ATOM 0 HH TYR A 36 5.169 6.524 7.820 1.00 0.00 H new ATOM 483 N LEU A 37 9.292 4.911 0.655 1.00 0.00 N ATOM 484 CA LEU A 37 10.142 5.306 -0.470 1.00 0.00 C ATOM 485 C LEU A 37 11.268 6.244 -0.021 1.00 0.00 C ATOM 486 O LEU A 37 12.447 5.873 -0.194 1.00 0.00 O ATOM 487 CB LEU A 37 9.302 5.979 -1.569 1.00 0.00 C ATOM 488 CG LEU A 37 8.297 5.069 -2.289 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.115 5.882 -2.793 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.963 4.336 -3.448 1.00 0.00 C ATOM 491 OXT LEU A 37 10.959 7.335 0.510 1.00 0.00 O ATOM 0 H LEU A 37 8.440 5.465 0.744 1.00 0.00 H new ATOM 0 HA LEU A 37 10.597 4.401 -0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.757 6.812 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.979 6.401 -2.312 1.00 0.00 H new ATOM 0 HG LEU A 37 7.937 4.328 -1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.411 5.223 -3.301 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.618 6.363 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.467 6.643 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.231 3.697 -3.943 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.353 5.062 -4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.782 3.724 -3.069 1.00 0.00 H new