USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 232 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -3.57! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.881 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.339 X(o=-0.34,f=-0.073) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.262 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -10.744 6.748 3.229 1.00 0.00 N HETATM 2 CA PCA A 1 -10.563 5.335 2.902 1.00 0.00 C HETATM 3 CB PCA A 1 -11.913 5.014 2.223 1.00 0.00 C HETATM 4 CG PCA A 1 -12.770 6.189 2.186 1.00 0.00 C HETATM 5 CD PCA A 1 -11.938 7.281 2.863 1.00 0.00 C HETATM 6 OE PCA A 1 -12.310 8.442 3.034 1.00 0.00 O HETATM 7 C PCA A 1 -9.397 5.109 1.944 1.00 0.00 C HETATM 8 O PCA A 1 -9.220 5.864 0.982 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.547 6.853 3.882 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.324 4.711 3.763 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.738 4.655 1.209 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.414 4.211 2.763 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.028 6.462 1.163 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.707 6.016 2.716 1.00 0.00 H new ATOM 15 N GLY A 2 -8.613 4.065 2.221 1.00 0.00 N ATOM 16 CA GLY A 2 -7.464 3.734 1.391 1.00 0.00 C ATOM 17 C GLY A 2 -6.158 4.211 1.990 1.00 0.00 C ATOM 18 O GLY A 2 -5.400 4.937 1.339 1.00 0.00 O ATOM 0 H GLY A 2 -8.756 3.438 3.013 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.422 2.654 1.249 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.592 4.180 0.405 1.00 0.00 H new ATOM 22 N CYS A 3 -5.900 3.798 3.236 1.00 0.00 N ATOM 23 CA CYS A 3 -4.678 4.173 3.949 1.00 0.00 C ATOM 24 C CYS A 3 -4.092 2.964 4.678 1.00 0.00 C ATOM 25 O CYS A 3 -4.700 2.437 5.616 1.00 0.00 O ATOM 26 CB CYS A 3 -4.965 5.305 4.947 1.00 0.00 C ATOM 27 SG CYS A 3 -3.564 6.440 5.231 1.00 0.00 S ATOM 0 H CYS A 3 -6.528 3.200 3.773 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.950 4.527 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.816 5.883 4.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.259 4.866 5.900 1.00 0.00 H new ATOM 32 N ALA A 4 -2.916 2.526 4.224 1.00 0.00 N ATOM 33 CA ALA A 4 -2.227 1.387 4.825 1.00 0.00 C ATOM 34 C ALA A 4 -0.876 1.810 5.399 1.00 0.00 C ATOM 35 O ALA A 4 -0.232 2.724 4.874 1.00 0.00 O ATOM 36 CB ALA A 4 -2.046 0.275 3.804 1.00 0.00 C ATOM 0 H ALA A 4 -2.421 2.947 3.438 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.842 1.011 5.643 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.531 -0.566 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.022 -0.051 3.445 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.455 0.644 2.965 1.00 0.00 H new ATOM 42 N PHE A 5 -0.458 1.138 6.478 1.00 0.00 N ATOM 43 CA PHE A 5 0.818 1.431 7.143 1.00 0.00 C ATOM 44 C PHE A 5 1.945 0.550 6.584 1.00 0.00 C ATOM 45 O PHE A 5 1.687 -0.366 5.797 1.00 0.00 O ATOM 46 CB PHE A 5 0.681 1.226 8.659 1.00 0.00 C ATOM 47 CG PHE A 5 -0.189 2.252 9.334 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.552 2.043 9.472 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.358 3.425 9.832 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.352 2.982 10.092 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.437 4.368 10.453 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.795 4.147 10.583 1.00 0.00 C ATOM 0 H PHE A 5 -0.989 0.383 6.912 1.00 0.00 H new ATOM 0 HA PHE A 5 1.076 2.472 6.948 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.269 0.234 8.846 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.673 1.250 9.111 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.994 1.135 9.090 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.419 3.603 9.733 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.413 2.806 10.193 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.002 5.277 10.837 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.419 4.883 11.067 1.00 0.00 H new ATOM 62 N GLU A 6 3.196 0.833 6.999 1.00 0.00 N ATOM 63 CA GLU A 6 4.371 0.069 6.547 1.00 0.00 C ATOM 64 C GLU A 6 4.311 -1.378 7.045 1.00 0.00 C ATOM 65 O GLU A 6 3.967 -1.634 8.204 1.00 0.00 O ATOM 66 CB GLU A 6 5.667 0.742 7.025 1.00 0.00 C ATOM 67 CG GLU A 6 6.923 0.291 6.281 1.00 0.00 C ATOM 68 CD GLU A 6 8.200 0.786 6.932 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.532 0.299 8.034 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.869 1.659 6.340 1.00 0.00 O ATOM 0 H GLU A 6 3.417 1.588 7.648 1.00 0.00 H new ATOM 0 HA GLU A 6 4.364 0.055 5.457 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.563 1.822 6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.797 0.540 8.088 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.942 -0.798 6.236 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.881 0.652 5.253 1.00 0.00 H new ATOM 77 N GLY A 7 4.652 -2.305 6.149 1.00 0.00 N ATOM 78 CA GLY A 7 4.629 -3.730 6.472 1.00 0.00 C ATOM 79 C GLY A 7 3.246 -4.354 6.315 1.00 0.00 C ATOM 80 O GLY A 7 3.092 -5.571 6.460 1.00 0.00 O ATOM 0 H GLY A 7 4.947 -2.094 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.334 -4.255 5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.971 -3.870 7.498 1.00 0.00 H new ATOM 84 N GLU A 8 2.245 -3.511 6.018 1.00 0.00 N ATOM 85 CA GLU A 8 0.862 -3.957 5.838 1.00 0.00 C ATOM 86 C GLU A 8 0.572 -4.240 4.361 1.00 0.00 C ATOM 87 O GLU A 8 1.250 -3.709 3.475 1.00 0.00 O ATOM 88 CB GLU A 8 -0.104 -2.892 6.381 1.00 0.00 C ATOM 89 CG GLU A 8 -1.457 -3.441 6.814 1.00 0.00 C ATOM 90 CD GLU A 8 -2.361 -2.373 7.397 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.115 -1.746 6.623 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.314 -2.162 8.627 1.00 0.00 O ATOM 0 H GLU A 8 2.374 -2.506 5.897 1.00 0.00 H new ATOM 0 HA GLU A 8 0.718 -4.883 6.394 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.362 -2.394 7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.260 -2.134 5.614 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.950 -3.900 5.957 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.306 -4.227 7.554 1.00 0.00 H new ATOM 99 N SER A 9 -0.442 -5.076 4.113 1.00 0.00 N ATOM 100 CA SER A 9 -0.834 -5.443 2.754 1.00 0.00 C ATOM 101 C SER A 9 -2.004 -4.582 2.270 1.00 0.00 C ATOM 102 O SER A 9 -3.103 -4.634 2.833 1.00 0.00 O ATOM 103 CB SER A 9 -1.203 -6.931 2.693 1.00 0.00 C ATOM 104 OG SER A 9 -1.382 -7.364 1.354 1.00 0.00 O ATOM 0 H SER A 9 -1.007 -5.512 4.842 1.00 0.00 H new ATOM 0 HA SER A 9 0.014 -5.263 2.093 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.419 -7.522 3.167 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.118 -7.104 3.259 1.00 0.00 H new ATOM 0 HG SER A 9 -1.615 -8.316 1.346 1.00 0.00 H new ATOM 110 N CYS A 10 -1.745 -3.783 1.228 1.00 0.00 N ATOM 111 CA CYS A 10 -2.763 -2.908 0.646 1.00 0.00 C ATOM 112 C CYS A 10 -3.012 -3.272 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.127 -3.808 -1.492 1.00 0.00 O ATOM 114 CB CYS A 10 -2.348 -1.432 0.775 1.00 0.00 C ATOM 115 SG CYS A 10 -1.310 -0.793 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.835 -3.726 0.771 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.693 -3.051 1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.249 -0.822 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.808 -1.304 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.219 -2.966 -1.298 1.00 0.00 N ATOM 121 CA ASN A 11 -4.607 -3.246 -2.681 1.00 0.00 C ATOM 122 C ASN A 11 -4.509 -1.978 -3.509 1.00 0.00 C ATOM 123 O ASN A 11 -4.908 -0.908 -3.056 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.796 -2.751 1.00 0.00 C ATOM 125 CG ASN A 11 -6.262 -4.974 -1.819 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.242 -6.130 -2.241 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.466 -4.677 -0.542 1.00 0.00 N ATOM 0 H ASN A 11 -4.950 -2.521 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -3.999 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -3.001 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.251 -4.102 -3.775 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.615 -5.423 0.138 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.474 -3.703 -0.240 1.00 0.00 H new ATOM 134 N VAL A 12 -3.990 -2.099 -4.724 1.00 0.00 N ATOM 135 CA VAL A 12 -3.836 -0.936 -5.606 1.00 0.00 C ATOM 136 C VAL A 12 -5.070 -0.759 -6.510 1.00 0.00 C ATOM 137 O VAL A 12 -5.009 -0.085 -7.546 1.00 0.00 O ATOM 138 CB VAL A 12 -2.537 -1.017 -6.467 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.299 -1.067 -5.575 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.560 -2.210 -7.424 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.981 -5.124 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 -2.494 -0.113 -7.074 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.405 -1.123 -6.196 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.257 -0.168 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.349 -1.945 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.637 -2.229 -8.004 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.648 -3.134 -6.852 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.411 -2.119 -8.099 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.356 -6.086 1.00 0.00 N ATOM 151 CA GLU A 13 -7.430 -1.314 -6.849 1.00 0.00 C ATOM 152 C GLU A 13 -8.512 -0.502 -6.129 1.00 0.00 C ATOM 153 O GLU A 13 -9.368 0.103 -6.780 1.00 0.00 O ATOM 154 CB GLU A 13 -7.937 -2.746 -7.082 1.00 0.00 C ATOM 155 CG GLU A 13 -6.986 -3.651 -7.863 1.00 0.00 C ATOM 156 CD GLU A 13 -7.066 -3.441 -9.365 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.313 -2.591 -9.885 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.881 -4.126 -10.018 1.00 0.00 O ATOM 0 H GLU A 13 -6.254 -1.877 -5.211 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.221 -0.827 -7.801 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.138 -3.206 -6.114 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.886 -2.696 -7.615 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.964 -3.468 -7.530 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.214 -4.692 -7.635 1.00 0.00 H new ATOM 165 N PHE A 14 -8.463 -0.494 -4.786 1.00 0.00 N ATOM 166 CA PHE A 14 -9.466 0.212 -3.965 1.00 0.00 C ATOM 167 C PHE A 14 -8.875 0.740 -2.650 1.00 0.00 C ATOM 168 O PHE A 14 -9.131 1.888 -2.273 1.00 0.00 O ATOM 169 CB PHE A 14 -10.664 -0.721 -3.673 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.135 -3.340 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.062 -3.062 -4.350 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.044 -2.516 -2.030 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.658 -4.345 -4.056 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.631 -3.797 -1.730 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.439 -4.712 -2.745 1.00 0.00 C ATOM 0 H PHE A 14 -7.740 -0.968 -4.244 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.805 1.075 -4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.239 -0.311 -2.843 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.323 -0.735 -4.541 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.225 -2.775 -5.378 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.199 -1.804 -1.233 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.513 -5.062 -4.850 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.458 -4.083 -0.703 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.117 -5.716 -2.512 1.00 0.00 H new ATOM 185 N TYR A 15 -8.088 -0.100 -1.959 1.00 0.00 N ATOM 186 CA TYR A 15 -7.471 0.279 -0.678 1.00 0.00 C ATOM 187 C TYR A 15 -5.928 0.316 -0.786 1.00 0.00 C ATOM 188 O TYR A 15 -5.244 -0.590 -0.292 1.00 0.00 O ATOM 189 CB TYR A 15 -7.911 -0.694 0.430 1.00 0.00 C ATOM 190 CG TYR A 15 -7.748 -0.153 1.842 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.523 -0.214 2.504 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.824 0.415 2.512 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.380 0.275 3.788 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.687 0.908 3.796 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.464 0.835 4.429 1.00 0.00 C ATOM 196 OH TYR A 15 -7.325 1.323 5.708 1.00 0.00 O ATOM 0 H TYR A 15 -7.864 -1.046 -2.266 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.810 1.283 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.957 -0.955 0.273 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.335 -1.615 0.338 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.671 -0.651 2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.784 0.472 2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.424 0.219 4.287 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.534 1.348 4.301 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.443 1.739 5.805 1.00 0.00 H new ATOM 206 N PRO A 16 -5.349 1.360 -1.454 1.00 0.00 N ATOM 207 CA PRO A 16 -3.882 1.499 -1.606 1.00 0.00 C ATOM 208 C PRO A 16 -3.179 1.902 -0.296 1.00 0.00 C ATOM 209 O PRO A 16 -3.812 1.931 0.764 1.00 0.00 O ATOM 210 CB PRO A 16 -3.752 2.602 -2.670 1.00 0.00 C ATOM 211 CG PRO A 16 -4.990 3.422 -2.535 1.00 0.00 C ATOM 212 CD PRO A 16 -6.073 2.464 -2.133 1.00 0.00 C ATOM 0 HA PRO A 16 -3.405 0.559 -1.883 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.860 3.206 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.668 2.177 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.862 4.204 -1.786 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.235 3.918 -3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.795 2.936 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.627 2.103 -2.999 1.00 0.00 H new ATOM 220 N CYS A 17 -1.871 2.212 -0.380 1.00 0.00 N ATOM 221 CA CYS A 17 -1.083 2.624 0.788 1.00 0.00 C ATOM 222 C CYS A 17 -1.499 4.028 1.273 1.00 0.00 C ATOM 223 O CYS A 17 -2.422 4.630 0.715 1.00 0.00 O ATOM 224 CB CYS A 17 0.414 2.606 0.448 1.00 0.00 C ATOM 225 SG CYS A 17 1.119 0.946 0.176 1.00 0.00 S ATOM 0 H CYS A 17 -1.340 2.183 -1.250 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.276 1.916 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.575 3.205 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.961 3.089 1.257 1.00 0.00 H new ATOM 230 N CYS A 18 -0.814 4.541 2.310 1.00 0.00 N ATOM 231 CA CYS A 18 -1.110 5.862 2.867 1.00 0.00 C ATOM 232 C CYS A 18 -0.397 6.977 2.078 1.00 0.00 C ATOM 233 O CYS A 18 0.836 6.994 2.012 1.00 0.00 O ATOM 234 CB CYS A 18 -0.714 5.923 4.345 1.00 0.00 C ATOM 235 SG CYS A 18 -1.959 5.218 5.473 1.00 0.00 S ATOM 0 H CYS A 18 -0.049 4.054 2.777 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.185 6.024 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.228 5.391 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.536 6.962 4.621 1.00 0.00 H new ATOM 240 N PRO A 19 -1.168 7.921 1.456 1.00 0.00 N ATOM 241 CA PRO A 19 -0.593 9.029 0.673 1.00 0.00 C ATOM 242 C PRO A 19 -0.058 10.169 1.549 1.00 0.00 C ATOM 243 O PRO A 19 -0.471 10.319 2.703 1.00 0.00 O ATOM 244 CB PRO A 19 -1.773 9.506 -0.180 1.00 0.00 C ATOM 245 CG PRO A 19 -3.002 9.158 0.598 1.00 0.00 C ATOM 246 CD PRO A 19 -2.655 7.967 1.457 1.00 0.00 C ATOM 0 HA PRO A 19 0.271 8.707 0.092 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.716 10.579 -0.362 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.775 9.017 -1.154 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.320 9.999 1.214 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.829 8.923 -0.072 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.047 8.080 2.468 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.080 7.049 1.051 1.00 0.00 H new ATOM 254 N GLY A 20 0.860 10.961 0.983 1.00 0.00 N ATOM 255 CA GLY A 20 1.451 12.078 1.708 1.00 0.00 C ATOM 256 C GLY A 20 2.740 11.704 2.422 1.00 0.00 C ATOM 257 O GLY A 20 3.640 12.538 2.560 1.00 0.00 O ATOM 0 H GLY A 20 1.205 10.845 0.030 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.651 12.892 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.733 12.452 2.438 1.00 0.00 H new ATOM 261 N LEU A 21 2.823 10.444 2.876 1.00 0.00 N ATOM 262 CA LEU A 21 3.999 9.934 3.585 1.00 0.00 C ATOM 263 C LEU A 21 5.076 9.464 2.598 1.00 0.00 C ATOM 264 O LEU A 21 6.192 9.989 2.598 1.00 0.00 O ATOM 265 CB LEU A 21 3.598 8.779 4.525 1.00 0.00 C ATOM 266 CG LEU A 21 2.391 9.029 5.448 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.898 7.717 6.034 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.741 10.006 6.568 1.00 0.00 C ATOM 0 H LEU A 21 2.079 9.756 2.761 1.00 0.00 H new ATOM 0 HA LEU A 21 4.414 10.747 4.180 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.384 7.902 3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.458 8.532 5.148 1.00 0.00 H new ATOM 0 HG LEU A 21 1.597 9.474 4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.044 7.907 6.685 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.597 7.048 5.227 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.698 7.253 6.611 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.868 10.161 7.202 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.555 9.597 7.166 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.050 10.958 6.137 1.00 0.00 H new ATOM 280 N GLY A 22 4.724 8.474 1.764 1.00 0.00 N ATOM 281 CA GLY A 22 5.654 7.951 0.774 1.00 0.00 C ATOM 282 C GLY A 22 5.721 6.434 0.757 1.00 0.00 C ATOM 283 O GLY A 22 6.794 5.869 0.542 1.00 0.00 O ATOM 0 H GLY A 22 3.807 8.028 1.761 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.360 8.306 -0.214 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.649 8.350 0.973 1.00 0.00 H new ATOM 287 N LEU A 23 4.575 5.773 0.978 1.00 0.00 N ATOM 288 CA LEU A 23 4.511 4.306 0.981 1.00 0.00 C ATOM 289 C LEU A 23 4.199 3.758 -0.411 1.00 0.00 C ATOM 290 O LEU A 23 3.610 4.450 -1.248 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.804 1.973 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.750 3.482 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.928 2.774 3.764 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.129 5.129 4.031 1.00 0.00 C ATOM 0 H LEU A 23 3.682 6.231 1.157 1.00 0.00 H new ATOM 0 HA LEU A 23 5.491 3.944 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.556 4.442 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.139 2.801 1.665 1.00 0.00 H new ATOM 0 HG LEU A 23 2.903 3.387 3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.146 2.768 4.832 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.634 1.773 3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.817 3.082 3.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.375 5.049 5.090 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.983 5.537 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.271 5.790 3.907 1.00 0.00 H new ATOM 306 N THR A 24 4.606 2.505 -0.639 1.00 0.00 N ATOM 307 CA THR A 24 4.382 1.815 -1.911 1.00 0.00 C ATOM 308 C THR A 24 4.063 0.336 -1.666 1.00 0.00 C ATOM 309 O THR A 24 4.800 -0.346 -0.950 1.00 0.00 O ATOM 310 CB THR A 24 5.605 1.958 -2.874 1.00 0.00 C ATOM 311 OG1 THR A 24 5.360 1.257 -4.100 1.00 0.00 O ATOM 312 CG2 THR A 24 6.909 1.447 -2.247 1.00 0.00 C ATOM 0 H THR A 24 5.100 1.942 0.054 1.00 0.00 H new ATOM 0 HA THR A 24 3.528 2.288 -2.396 1.00 0.00 H new ATOM 0 HB THR A 24 5.726 3.023 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.133 1.357 -4.694 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.727 1.569 -2.957 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.126 2.016 -1.343 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.802 0.392 -1.995 1.00 0.00 H new ATOM 320 N CYS A 25 2.970 -0.150 -2.267 1.00 0.00 N ATOM 321 CA CYS A 25 2.557 -1.549 -2.116 1.00 0.00 C ATOM 322 C CYS A 25 3.283 -2.441 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.217 -2.205 -4.335 1.00 0.00 O ATOM 324 CB CYS A 25 1.043 -1.678 -2.280 1.00 0.00 C ATOM 325 SG CYS A 25 0.173 -2.167 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.356 0.406 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 25 2.827 -1.879 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.643 -0.725 -2.625 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.833 -2.412 -3.058 1.00 0.00 H new ATOM 330 N ILE A 26 3.974 -3.461 -2.606 1.00 0.00 N ATOM 331 CA ILE A 26 4.741 -4.387 -3.443 1.00 0.00 C ATOM 332 C ILE A 26 4.287 -5.842 -3.221 1.00 0.00 C ATOM 333 O ILE A 26 4.369 -6.345 -2.097 1.00 0.00 O ATOM 334 CB ILE A 26 6.276 -4.254 -3.171 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.745 -2.770 -3.260 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.098 -5.146 -4.111 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.565 -2.091 -4.619 1.00 0.00 C ATOM 0 H ILE A 26 4.017 -3.666 -1.608 1.00 0.00 H new ATOM 0 HA ILE A 26 4.551 -4.121 -4.483 1.00 0.00 H new ATOM 0 HB ILE A 26 6.451 -4.599 -2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.201 -2.192 -2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.800 -2.726 -2.991 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.159 -5.026 -3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.813 -6.188 -3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.907 -4.859 -5.145 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.925 -1.064 -4.563 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.133 -2.634 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.509 -2.091 -4.889 1.00 0.00 H new ATOM 349 N PRO A 27 3.804 -6.543 -4.296 1.00 0.00 N ATOM 350 CA PRO A 27 3.687 -5.988 -5.670 1.00 0.00 C ATOM 351 C PRO A 27 2.537 -4.978 -5.818 1.00 0.00 C ATOM 352 O PRO A 27 2.627 -4.037 -6.611 1.00 0.00 O ATOM 353 CB PRO A 27 3.429 -7.226 -6.525 1.00 0.00 C ATOM 354 CG PRO A 27 2.779 -8.209 -5.611 1.00 0.00 C ATOM 355 CD PRO A 27 3.356 -7.956 -4.244 1.00 0.00 C ATOM 0 HA PRO A 27 4.577 -5.428 -5.955 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.785 -6.991 -7.372 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.359 -7.623 -6.932 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.697 -8.080 -5.607 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.977 -9.231 -5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.612 -8.110 -3.463 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.186 -8.630 -4.031 1.00 0.00 H new ATOM 363 N GLY A 28 1.469 -5.197 -5.042 1.00 0.00 N ATOM 364 CA GLY A 28 0.313 -4.312 -5.068 1.00 0.00 C ATOM 365 C GLY A 28 -0.849 -4.847 -5.886 1.00 0.00 C ATOM 366 O GLY A 28 -1.991 -4.466 -5.633 1.00 0.00 O ATOM 0 H GLY A 28 1.387 -5.979 -4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.024 -4.139 -4.046 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.616 -3.346 -5.472 1.00 0.00 H new ATOM 370 N ASN A 29 -0.562 -5.719 -6.861 1.00 0.00 N ATOM 371 CA ASN A 29 -1.604 -6.302 -7.716 1.00 0.00 C ATOM 372 C ASN A 29 -1.737 -7.819 -7.470 1.00 0.00 C ATOM 373 O ASN A 29 -0.807 -8.571 -7.788 1.00 0.00 O ATOM 374 CB ASN A 29 -1.293 -6.040 -9.197 1.00 0.00 C ATOM 375 CG ASN A 29 -1.426 -4.576 -9.578 1.00 0.00 C ATOM 376 OD1 ASN A 29 -2.498 -4.122 -9.977 1.00 0.00 O ATOM 377 ND2 ASN A 29 -0.333 -3.833 -9.457 1.00 0.00 N ATOM 0 H ASN A 29 0.383 -6.036 -7.077 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.550 -5.825 -7.461 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.280 -6.377 -9.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.966 -6.634 -9.815 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.360 -2.843 -9.699 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.534 -4.252 -9.122 1.00 0.00 H new ATOM 384 N PRO A 30 -2.883 -8.311 -6.882 1.00 0.00 N ATOM 385 CA PRO A 30 -4.042 -7.483 -6.444 1.00 0.00 C ATOM 386 C PRO A 30 -3.736 -6.605 -5.222 1.00 0.00 C ATOM 387 O PRO A 30 -4.375 -5.569 -5.020 1.00 0.00 O ATOM 388 CB PRO A 30 -5.111 -8.527 -6.094 1.00 0.00 C ATOM 389 CG PRO A 30 -4.357 -9.769 -5.763 1.00 0.00 C ATOM 390 CD PRO A 30 -3.125 -9.751 -6.624 1.00 0.00 C ATOM 0 HA PRO A 30 -4.340 -6.777 -7.220 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.719 -8.200 -5.250 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.790 -8.691 -6.931 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.093 -9.795 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.959 -10.655 -5.963 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.278 -10.213 -6.117 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.280 -10.301 -7.552 1.00 0.00 H new ATOM 398 N ASP A 31 -2.751 -7.037 -4.419 1.00 0.00 N ATOM 399 CA ASP A 31 -2.322 -6.303 -3.218 1.00 0.00 C ATOM 400 C ASP A 31 -0.860 -6.611 -2.886 1.00 0.00 C ATOM 401 O ASP A 31 -0.363 -7.700 -3.189 1.00 0.00 O ATOM 402 CB ASP A 31 -3.222 -6.618 -2.001 1.00 0.00 C ATOM 403 CG ASP A 31 -3.400 -8.109 -1.733 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.352 -8.701 -2.285 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.587 -8.678 -0.975 1.00 0.00 O ATOM 0 H ASP A 31 -2.232 -7.900 -4.582 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.418 -5.240 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.795 -6.148 -1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.202 -6.168 -2.160 1.00 0.00 H new ATOM 410 N GLY A 32 -0.189 -5.639 -2.263 1.00 0.00 N ATOM 411 CA GLY A 32 1.208 -5.801 -1.887 1.00 0.00 C ATOM 412 C GLY A 32 1.514 -5.211 -0.525 1.00 0.00 C ATOM 413 O GLY A 32 0.597 -4.862 0.222 1.00 0.00 O ATOM 0 H GLY A 32 -0.593 -4.737 -2.011 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.460 -6.862 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.840 -5.325 -2.636 1.00 0.00 H new ATOM 417 N THR A 33 2.806 -5.101 -0.205 1.00 0.00 N ATOM 418 CA THR A 33 3.248 -4.552 1.075 1.00 0.00 C ATOM 419 C THR A 33 3.643 -3.092 0.946 1.00 0.00 C ATOM 420 O THR A 33 4.359 -2.712 0.017 1.00 0.00 O ATOM 421 CB THR A 33 4.432 -5.346 1.662 1.00 0.00 C ATOM 422 OG1 THR A 33 5.229 -5.912 0.614 1.00 0.00 O ATOM 423 CG2 THR A 33 3.935 -6.447 2.586 1.00 0.00 C ATOM 0 H THR A 33 3.567 -5.388 -0.821 1.00 0.00 H new ATOM 0 HA THR A 33 2.399 -4.635 1.754 1.00 0.00 H new ATOM 0 HB THR A 33 5.048 -4.656 2.239 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.878 -6.538 0.998 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.786 -6.995 2.990 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.366 -6.006 3.405 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.296 -7.130 2.027 1.00 0.00 H new ATOM 431 N CYS A 34 3.173 -2.283 1.904 1.00 0.00 N ATOM 432 CA CYS A 34 3.452 -0.847 1.930 1.00 0.00 C ATOM 433 C CYS A 34 4.841 -0.560 2.508 1.00 0.00 C ATOM 434 O CYS A 34 5.082 -0.718 3.712 1.00 0.00 O ATOM 435 CB CYS A 34 2.372 -0.116 2.735 1.00 0.00 C ATOM 436 SG CYS A 34 0.746 -0.041 1.912 1.00 0.00 S ATOM 0 H CYS A 34 2.592 -2.606 2.678 1.00 0.00 H new ATOM 0 HA CYS A 34 3.439 -0.479 0.904 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.256 -0.611 3.699 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.711 0.900 2.937 1.00 0.00 H new ATOM 441 N TYR A 35 5.749 -0.163 1.615 1.00 0.00 N ATOM 442 CA TYR A 35 7.125 0.163 1.980 1.00 0.00 C ATOM 443 C TYR A 35 7.392 1.650 1.797 1.00 0.00 C ATOM 444 O TYR A 35 6.831 2.280 0.897 1.00 0.00 O ATOM 445 CB TYR A 35 8.114 -0.649 1.137 1.00 0.00 C ATOM 446 CG TYR A 35 8.254 -2.089 1.579 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.959 -2.414 2.734 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.683 -3.123 0.847 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.089 -3.722 3.146 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.810 -4.436 1.255 1.00 0.00 C ATOM 451 CZ TYR A 35 8.512 -4.731 2.405 1.00 0.00 C ATOM 452 OH TYR A 35 8.640 -6.039 2.813 1.00 0.00 O ATOM 0 H TYR A 35 5.550 -0.059 0.620 1.00 0.00 H new ATOM 0 HA TYR A 35 7.263 -0.093 3.030 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.792 -0.628 0.096 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.092 -0.169 1.178 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.412 -1.627 3.318 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.132 -2.896 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.640 -3.956 4.045 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.361 -5.229 0.676 1.00 0.00 H new ATOM 0 HH TYR A 35 8.174 -6.626 2.181 1.00 0.00 H new ATOM 462 N TYR A 36 8.260 2.201 2.652 1.00 0.00 N ATOM 463 CA TYR A 36 8.609 3.625 2.596 1.00 0.00 C ATOM 464 C TYR A 36 9.613 3.908 1.481 1.00 0.00 C ATOM 465 O TYR A 36 10.645 3.238 1.377 1.00 0.00 O ATOM 466 CB TYR A 36 9.174 4.100 3.939 1.00 0.00 C ATOM 467 CG TYR A 36 8.183 4.885 4.777 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.836 6.192 4.442 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.600 4.324 5.907 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.938 6.910 5.206 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.701 5.037 6.676 1.00 0.00 C ATOM 472 CZ TYR A 36 6.375 6.329 6.323 1.00 0.00 C ATOM 473 OH TYR A 36 5.480 7.043 7.088 1.00 0.00 O ATOM 0 H TYR A 36 8.734 1.682 3.391 1.00 0.00 H new ATOM 0 HA TYR A 36 7.694 4.177 2.382 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.510 3.233 4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.051 4.720 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.277 6.651 3.570 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.854 3.313 6.189 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.678 7.921 4.931 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.256 4.584 7.550 1.00 0.00 H new ATOM 0 HH TYR A 36 5.176 6.490 7.837 1.00 0.00 H new ATOM 483 N LEU A 37 9.291 4.908 0.652 1.00 0.00 N ATOM 484 CA LEU A 37 10.139 5.303 -0.475 1.00 0.00 C ATOM 485 C LEU A 37 11.265 6.240 -0.028 1.00 0.00 C ATOM 486 O LEU A 37 10.959 7.333 0.500 1.00 0.00 O ATOM 487 CB LEU A 37 9.294 5.976 -1.570 1.00 0.00 C ATOM 488 CG LEU A 37 8.289 5.067 -2.290 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.106 5.881 -2.793 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.953 4.332 -3.449 1.00 0.00 C ATOM 491 OXT LEU A 37 12.445 5.871 -0.210 1.00 0.00 O ATOM 0 H LEU A 37 8.440 5.462 0.744 1.00 0.00 H new ATOM 0 HA LEU A 37 10.595 4.399 -0.880 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.748 6.807 -1.123 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.968 6.401 -2.313 1.00 0.00 H new ATOM 0 HG LEU A 37 7.930 4.326 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.401 5.223 -3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.610 6.361 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.458 6.643 -3.489 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.220 3.694 -3.943 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.344 5.057 -4.163 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.771 3.719 -3.070 1.00 0.00 H new TER 503 LEU A 37