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= -3.59! C(o=-3.6!,f=-4.3!) USER MOD Single : A 15 TYR OH : rot 37:sc= 0.853 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.108 X(o=-0.11,f=-0.58) USER MOD Single : A 33 THR OG1 : rot -170:sc= -0.263 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 -10.805 6.710 3.105 1.00 0.00 N HETATM 2 CA PCA A 1 -10.587 5.289 2.834 1.00 0.00 C HETATM 3 CB PCA A 1 -11.930 4.905 2.174 1.00 0.00 C HETATM 4 CG PCA A 1 -12.817 6.055 2.091 1.00 0.00 C HETATM 5 CD PCA A 1 -12.014 7.196 2.721 1.00 0.00 C HETATM 6 OE PCA A 1 -12.417 8.351 2.846 1.00 0.00 O HETATM 7 C PCA A 1 -9.418 5.058 1.882 1.00 0.00 C HETATM 8 O PCA A 1 -9.266 5.776 0.888 1.00 0.00 O HETATM 0 H2 PCA A 1 -11.609 6.820 3.756 1.00 0.00 H new HETATM 0 HA PCA A 1 -10.330 4.706 3.718 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.748 4.508 1.175 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.409 4.113 2.749 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -13.083 6.279 1.058 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.748 5.879 2.629 1.00 0.00 H new ATOM 15 N GLY A 2 -8.602 4.050 2.200 1.00 0.00 N ATOM 16 CA GLY A 2 -7.448 3.716 1.379 1.00 0.00 C ATOM 17 C GLY A 2 -6.146 4.201 1.982 1.00 0.00 C ATOM 18 O GLY A 2 -5.392 4.934 1.336 1.00 0.00 O ATOM 0 H GLY A 2 -8.723 3.455 3.020 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.402 2.635 1.245 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -7.572 4.155 0.389 1.00 0.00 H new ATOM 22 N CYS A 3 -5.888 3.785 3.228 1.00 0.00 N ATOM 23 CA CYS A 3 -4.671 4.166 3.944 1.00 0.00 C ATOM 24 C CYS A 3 -4.083 2.959 4.674 1.00 0.00 C ATOM 25 O CYS A 3 -4.688 2.430 5.614 1.00 0.00 O ATOM 26 CB CYS A 3 -4.965 5.296 4.942 1.00 0.00 C ATOM 27 SG CYS A 3 -3.569 6.435 5.230 1.00 0.00 S ATOM 0 H CYS A 3 -6.513 3.180 3.762 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.943 4.525 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.817 5.871 4.580 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.260 4.855 5.894 1.00 0.00 H new ATOM 32 N ALA A 4 -2.906 2.521 4.219 1.00 0.00 N ATOM 33 CA ALA A 4 -2.214 1.384 4.821 1.00 0.00 C ATOM 34 C ALA A 4 -0.866 1.812 5.399 1.00 0.00 C ATOM 35 O ALA A 4 -0.224 2.729 4.879 1.00 0.00 O ATOM 36 CB ALA A 4 -2.026 0.274 3.799 1.00 0.00 C ATOM 0 H ALA A 4 -2.412 2.941 3.431 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.829 1.004 5.637 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -1.509 -0.565 4.264 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.000 -0.056 3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.434 0.646 2.962 1.00 0.00 H new ATOM 42 N PHE A 5 -0.446 1.137 6.475 1.00 0.00 N ATOM 43 CA PHE A 5 0.829 1.432 7.142 1.00 0.00 C ATOM 44 C PHE A 5 1.955 0.550 6.589 1.00 0.00 C ATOM 45 O PHE A 5 1.698 -0.373 5.809 1.00 0.00 O ATOM 46 CB PHE A 5 0.686 1.233 8.659 1.00 0.00 C ATOM 47 CG PHE A 5 -0.182 2.261 9.329 1.00 0.00 C ATOM 48 CD1 PHE A 5 -1.547 2.056 9.462 1.00 0.00 C ATOM 49 CD2 PHE A 5 0.367 3.433 9.826 1.00 0.00 C ATOM 50 CE1 PHE A 5 -2.347 2.999 10.079 1.00 0.00 C ATOM 51 CE2 PHE A 5 -0.429 4.380 10.444 1.00 0.00 C ATOM 52 CZ PHE A 5 -1.787 4.162 10.570 1.00 0.00 C ATOM 0 H PHE A 5 -0.974 0.378 6.905 1.00 0.00 H new ATOM 0 HA PHE A 5 1.089 2.472 6.944 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.271 0.243 8.848 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.676 1.256 9.114 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.990 1.149 9.079 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.428 3.608 9.729 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.409 2.827 10.177 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.011 5.289 10.828 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.410 4.900 11.052 1.00 0.00 H new ATOM 62 N GLU A 6 3.207 0.836 7.002 1.00 0.00 N ATOM 63 CA GLU A 6 4.382 0.070 6.553 1.00 0.00 C ATOM 64 C GLU A 6 4.318 -1.376 7.054 1.00 0.00 C ATOM 65 O GLU A 6 3.973 -1.629 8.212 1.00 0.00 O ATOM 66 CB GLU A 6 5.678 0.743 7.033 1.00 0.00 C ATOM 67 CG GLU A 6 6.934 0.288 6.293 1.00 0.00 C ATOM 68 CD GLU A 6 8.211 0.785 6.945 1.00 0.00 C ATOM 69 OE1 GLU A 6 8.538 0.304 8.050 1.00 0.00 O ATOM 70 OE2 GLU A 6 8.885 1.648 6.347 1.00 0.00 O ATOM 0 H GLU A 6 3.428 1.594 7.647 1.00 0.00 H new ATOM 0 HA GLU A 6 4.378 0.054 5.463 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.576 1.822 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.805 0.543 8.097 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.952 -0.801 6.252 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.894 0.645 5.264 1.00 0.00 H new ATOM 77 N GLY A 7 4.659 -2.304 6.158 1.00 0.00 N ATOM 78 CA GLY A 7 4.632 -3.730 6.484 1.00 0.00 C ATOM 79 C GLY A 7 3.248 -4.351 6.326 1.00 0.00 C ATOM 80 O GLY A 7 3.093 -5.567 6.471 1.00 0.00 O ATOM 0 H GLY A 7 4.956 -2.094 5.205 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.336 -4.258 5.841 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.972 -3.869 7.510 1.00 0.00 H new ATOM 84 N GLU A 8 2.250 -3.506 6.028 1.00 0.00 N ATOM 85 CA GLU A 8 0.866 -3.950 5.848 1.00 0.00 C ATOM 86 C GLU A 8 0.576 -4.228 4.369 1.00 0.00 C ATOM 87 O GLU A 8 1.252 -3.694 3.484 1.00 0.00 O ATOM 88 CB GLU A 8 -0.098 -2.884 6.391 1.00 0.00 C ATOM 89 CG GLU A 8 -1.451 -3.434 6.827 1.00 0.00 C ATOM 90 CD GLU A 8 -2.352 -2.365 7.414 1.00 0.00 C ATOM 91 OE1 GLU A 8 -3.111 -1.740 6.643 1.00 0.00 O ATOM 92 OE2 GLU A 8 -2.300 -2.153 8.644 1.00 0.00 O ATOM 0 H GLU A 8 2.381 -2.502 5.906 1.00 0.00 H new ATOM 0 HA GLU A 8 0.720 -4.877 6.403 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.370 -2.385 7.239 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.256 -2.127 5.623 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.946 -3.892 5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.298 -4.221 7.565 1.00 0.00 H new ATOM 99 N SER A 9 -0.436 -5.066 4.120 1.00 0.00 N ATOM 100 CA SER A 9 -0.829 -5.429 2.760 1.00 0.00 C ATOM 101 C SER A 9 -2.000 -4.571 2.275 1.00 0.00 C ATOM 102 O SER A 9 -3.097 -4.619 2.844 1.00 0.00 O ATOM 103 CB SER A 9 -1.197 -6.915 2.691 1.00 0.00 C ATOM 104 OG SER A 9 -0.100 -7.729 3.069 1.00 0.00 O ATOM 0 H SER A 9 -0.998 -5.506 4.848 1.00 0.00 H new ATOM 0 HA SER A 9 0.021 -5.243 2.103 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.045 -7.114 3.347 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.511 -7.169 1.678 1.00 0.00 H new ATOM 0 HG SER A 9 -0.360 -8.673 3.019 1.00 0.00 H new ATOM 110 N CYS A 10 -1.745 -3.780 1.227 1.00 0.00 N ATOM 111 CA CYS A 10 -2.767 -2.908 0.645 1.00 0.00 C ATOM 112 C CYS A 10 -3.015 -3.273 -0.819 1.00 0.00 C ATOM 113 O CYS A 10 -2.129 -3.810 -1.492 1.00 0.00 O ATOM 114 CB CYS A 10 -2.355 -1.431 0.774 1.00 0.00 C ATOM 115 SG CYS A 10 -1.316 -0.792 -0.585 1.00 0.00 S ATOM 0 H CYS A 10 -0.837 -3.727 0.765 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.696 -3.053 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.257 -0.823 0.837 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.817 -1.301 1.713 1.00 0.00 H new ATOM 120 N ASN A 11 -4.220 -2.966 -1.301 1.00 0.00 N ATOM 121 CA ASN A 11 -4.608 -3.245 -2.684 1.00 0.00 C ATOM 122 C ASN A 11 -4.510 -1.976 -3.511 1.00 0.00 C ATOM 123 O ASN A 11 -4.908 -0.907 -3.057 1.00 0.00 O ATOM 124 CB ASN A 11 -6.035 -3.795 -2.756 1.00 0.00 C ATOM 125 CG ASN A 11 -6.263 -4.974 -1.825 1.00 0.00 C ATOM 126 OD1 ASN A 11 -6.244 -6.129 -2.247 1.00 0.00 O ATOM 127 ND2 ASN A 11 -6.466 -4.679 -0.546 1.00 0.00 N ATOM 0 H ASN A 11 -4.951 -2.519 -0.747 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.928 -3.998 -3.083 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -6.738 -3.000 -2.506 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.250 -4.101 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.615 -5.426 0.132 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.473 -3.705 -0.242 1.00 0.00 H new ATOM 134 N VAL A 12 -3.990 -2.097 -4.726 1.00 0.00 N ATOM 135 CA VAL A 12 -3.836 -0.933 -5.608 1.00 0.00 C ATOM 136 C VAL A 12 -5.070 -0.756 -6.511 1.00 0.00 C ATOM 137 O VAL A 12 -5.011 -0.079 -7.544 1.00 0.00 O ATOM 138 CB VAL A 12 -2.537 -1.014 -6.469 1.00 0.00 C ATOM 139 CG1 VAL A 12 -1.300 -1.067 -5.577 1.00 0.00 C ATOM 140 CG2 VAL A 12 -2.562 -2.206 -7.427 1.00 0.00 C ATOM 0 H VAL A 12 -3.669 -2.978 -5.126 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.747 -0.059 -4.963 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.492 -0.109 -7.075 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -0.406 -1.123 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -1.258 -0.169 -4.960 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.352 -1.946 -4.935 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.640 -2.226 -8.007 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.651 -3.130 -6.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.413 -2.113 -8.101 1.00 0.00 H new ATOM 150 N GLU A 13 -6.188 -1.356 -6.089 1.00 0.00 N ATOM 151 CA GLU A 13 -7.429 -1.312 -6.851 1.00 0.00 C ATOM 152 C GLU A 13 -8.510 -0.501 -6.131 1.00 0.00 C ATOM 153 O GLU A 13 -9.367 0.105 -6.782 1.00 0.00 O ATOM 154 CB GLU A 13 -7.938 -2.744 -7.083 1.00 0.00 C ATOM 155 CG GLU A 13 -6.989 -3.651 -7.868 1.00 0.00 C ATOM 156 CD GLU A 13 -7.072 -3.437 -9.369 1.00 0.00 C ATOM 157 OE1 GLU A 13 -6.319 -2.588 -9.891 1.00 0.00 O ATOM 158 OE2 GLU A 13 -7.889 -4.121 -10.021 1.00 0.00 O ATOM 0 H GLU A 13 -6.253 -1.880 -5.216 1.00 0.00 H new ATOM 0 HA GLU A 13 -7.220 -0.824 -7.803 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -8.137 -3.204 -6.115 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -8.889 -2.693 -7.613 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -5.966 -3.471 -7.537 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -7.219 -4.692 -7.641 1.00 0.00 H new ATOM 165 N PHE A 14 -8.463 -0.494 -4.787 1.00 0.00 N ATOM 166 CA PHE A 14 -9.465 0.212 -3.967 1.00 0.00 C ATOM 167 C PHE A 14 -8.875 0.739 -2.651 1.00 0.00 C ATOM 168 O PHE A 14 -9.133 1.886 -2.273 1.00 0.00 O ATOM 169 CB PHE A 14 -10.664 -0.721 -3.676 1.00 0.00 C ATOM 170 CG PHE A 14 -10.262 -2.135 -3.344 1.00 0.00 C ATOM 171 CD1 PHE A 14 -10.062 -3.062 -4.354 1.00 0.00 C ATOM 172 CD2 PHE A 14 -10.045 -2.518 -2.034 1.00 0.00 C ATOM 173 CE1 PHE A 14 -9.657 -4.345 -4.061 1.00 0.00 C ATOM 174 CE2 PHE A 14 -9.632 -3.799 -1.735 1.00 0.00 C ATOM 175 CZ PHE A 14 -9.439 -4.712 -2.751 1.00 0.00 C ATOM 0 H PHE A 14 -7.742 -0.969 -4.245 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.803 1.076 -4.539 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -11.239 -0.311 -2.846 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -11.323 -0.734 -4.544 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -10.226 -2.775 -5.382 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -10.201 -1.807 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -9.511 -5.062 -4.856 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -9.460 -4.087 -0.708 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.116 -5.716 -2.519 1.00 0.00 H new ATOM 185 N TYR A 15 -8.087 -0.101 -1.960 1.00 0.00 N ATOM 186 CA TYR A 15 -7.471 0.277 -0.679 1.00 0.00 C ATOM 187 C TYR A 15 -5.927 0.315 -0.786 1.00 0.00 C ATOM 188 O TYR A 15 -5.244 -0.591 -0.293 1.00 0.00 O ATOM 189 CB TYR A 15 -7.911 -0.697 0.427 1.00 0.00 C ATOM 190 CG TYR A 15 -7.747 -0.158 1.841 1.00 0.00 C ATOM 191 CD1 TYR A 15 -6.520 -0.216 2.500 1.00 0.00 C ATOM 192 CD2 TYR A 15 -8.823 0.410 2.512 1.00 0.00 C ATOM 193 CE1 TYR A 15 -6.377 0.273 3.785 1.00 0.00 C ATOM 194 CE2 TYR A 15 -8.686 0.901 3.797 1.00 0.00 C ATOM 195 CZ TYR A 15 -7.462 0.830 4.428 1.00 0.00 C ATOM 196 OH TYR A 15 -7.323 1.318 5.707 1.00 0.00 O ATOM 0 H TYR A 15 -7.862 -1.047 -2.268 1.00 0.00 H new ATOM 0 HA TYR A 15 -7.810 1.281 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -8.958 -0.958 0.270 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -7.336 -1.618 0.333 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -5.668 -0.650 1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -9.783 0.469 2.021 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -5.420 0.219 4.283 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -9.533 1.338 4.304 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.440 1.732 5.805 1.00 0.00 H new ATOM 206 N PRO A 16 -5.349 1.360 -1.452 1.00 0.00 N ATOM 207 CA PRO A 16 -3.882 1.499 -1.604 1.00 0.00 C ATOM 208 C PRO A 16 -3.181 1.903 -0.293 1.00 0.00 C ATOM 209 O PRO A 16 -3.814 1.934 0.766 1.00 0.00 O ATOM 210 CB PRO A 16 -3.752 2.604 -2.667 1.00 0.00 C ATOM 211 CG PRO A 16 -4.991 3.423 -2.530 1.00 0.00 C ATOM 212 CD PRO A 16 -6.074 2.465 -2.128 1.00 0.00 C ATOM 0 HA PRO A 16 -3.404 0.560 -1.882 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.860 3.208 -2.501 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.668 2.180 -3.668 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.862 4.204 -1.781 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -5.237 3.919 -3.469 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -6.795 2.936 -1.460 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -6.630 2.106 -2.994 1.00 0.00 H new ATOM 220 N CYS A 17 -1.871 2.211 -0.376 1.00 0.00 N ATOM 221 CA CYS A 17 -1.084 2.623 0.792 1.00 0.00 C ATOM 222 C CYS A 17 -1.500 4.027 1.276 1.00 0.00 C ATOM 223 O CYS A 17 -2.423 4.628 0.717 1.00 0.00 O ATOM 224 CB CYS A 17 0.413 2.602 0.454 1.00 0.00 C ATOM 225 SG CYS A 17 1.116 0.943 0.181 1.00 0.00 S ATOM 0 H CYS A 17 -1.339 2.180 -1.246 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.278 1.916 1.598 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.577 3.202 -0.441 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.960 3.083 1.264 1.00 0.00 H new ATOM 230 N CYS A 18 -0.815 4.541 2.313 1.00 0.00 N ATOM 231 CA CYS A 18 -1.112 5.864 2.868 1.00 0.00 C ATOM 232 C CYS A 18 -0.401 6.978 2.077 1.00 0.00 C ATOM 233 O CYS A 18 0.834 6.996 2.012 1.00 0.00 O ATOM 234 CB CYS A 18 -0.716 5.926 4.346 1.00 0.00 C ATOM 235 SG CYS A 18 -1.959 5.220 5.475 1.00 0.00 S ATOM 0 H CYS A 18 -0.051 4.055 2.782 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.187 6.026 2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.226 5.395 4.482 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.539 6.966 4.621 1.00 0.00 H new ATOM 240 N PRO A 19 -1.172 7.921 1.455 1.00 0.00 N ATOM 241 CA PRO A 19 -0.598 9.028 0.670 1.00 0.00 C ATOM 242 C PRO A 19 -0.064 10.170 1.544 1.00 0.00 C ATOM 243 O PRO A 19 -0.481 10.322 2.696 1.00 0.00 O ATOM 244 CB PRO A 19 -1.778 9.501 -0.184 1.00 0.00 C ATOM 245 CG PRO A 19 -3.007 9.155 0.594 1.00 0.00 C ATOM 246 CD PRO A 19 -2.659 7.965 1.455 1.00 0.00 C ATOM 0 HA PRO A 19 0.267 8.706 0.090 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.722 10.574 -0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.779 9.009 -1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -3.325 9.997 1.209 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.834 8.919 -0.075 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.052 8.079 2.465 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -3.082 7.046 1.050 1.00 0.00 H new ATOM 254 N GLY A 20 0.855 10.959 0.977 1.00 0.00 N ATOM 255 CA GLY A 20 1.445 12.079 1.701 1.00 0.00 C ATOM 256 C GLY A 20 2.734 11.708 2.417 1.00 0.00 C ATOM 257 O GLY A 20 3.633 12.543 2.554 1.00 0.00 O ATOM 0 H GLY A 20 1.202 10.840 0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.644 12.892 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.726 12.454 2.429 1.00 0.00 H new ATOM 261 N LEU A 21 2.817 10.448 2.872 1.00 0.00 N ATOM 262 CA LEU A 21 3.994 9.940 3.584 1.00 0.00 C ATOM 263 C LEU A 21 5.071 9.469 2.598 1.00 0.00 C ATOM 264 O LEU A 21 6.187 10.001 2.595 1.00 0.00 O ATOM 265 CB LEU A 21 3.594 8.784 4.524 1.00 0.00 C ATOM 266 CG LEU A 21 2.387 9.036 5.448 1.00 0.00 C ATOM 267 CD1 LEU A 21 1.895 7.724 6.035 1.00 0.00 C ATOM 268 CD2 LEU A 21 2.736 10.014 6.566 1.00 0.00 C ATOM 0 H LEU A 21 2.074 9.759 2.756 1.00 0.00 H new ATOM 0 HA LEU A 21 4.407 10.754 4.179 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.379 7.907 3.914 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.454 8.537 5.146 1.00 0.00 H new ATOM 0 HG LEU A 21 1.593 9.482 4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.042 7.914 6.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.594 7.055 5.229 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.696 7.260 6.612 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.863 10.169 7.199 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.550 9.606 7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.045 10.966 6.134 1.00 0.00 H new ATOM 280 N GLY A 22 4.725 8.473 1.770 1.00 0.00 N ATOM 281 CA GLY A 22 5.657 7.949 0.783 1.00 0.00 C ATOM 282 C GLY A 22 5.722 6.432 0.765 1.00 0.00 C ATOM 283 O GLY A 22 6.795 5.865 0.553 1.00 0.00 O ATOM 0 H GLY A 22 3.810 8.022 1.770 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.367 8.305 -0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.652 8.346 0.986 1.00 0.00 H new ATOM 287 N LEU A 23 4.576 5.773 0.984 1.00 0.00 N ATOM 288 CA LEU A 23 4.510 4.306 0.987 1.00 0.00 C ATOM 289 C LEU A 23 4.197 3.758 -0.407 1.00 0.00 C ATOM 290 O LEU A 23 3.608 4.452 -1.241 1.00 0.00 O ATOM 291 CB LEU A 23 3.433 3.804 1.979 1.00 0.00 C ATOM 292 CG LEU A 23 3.792 3.753 3.488 1.00 0.00 C ATOM 293 CD1 LEU A 23 4.926 2.776 3.773 1.00 0.00 C ATOM 294 CD2 LEU A 23 4.130 5.132 4.036 1.00 0.00 C ATOM 0 H LEU A 23 3.683 6.233 1.161 1.00 0.00 H new ATOM 0 HA LEU A 23 5.490 3.943 1.299 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.555 4.440 1.867 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.140 2.800 1.672 1.00 0.00 H new ATOM 0 HG LEU A 23 2.902 3.392 4.003 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.144 2.773 4.841 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.631 1.775 3.460 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.816 3.081 3.222 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.375 5.053 5.095 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.984 5.539 3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.273 5.793 3.911 1.00 0.00 H new ATOM 306 N THR A 24 4.599 2.505 -0.634 1.00 0.00 N ATOM 307 CA THR A 24 4.373 1.816 -1.906 1.00 0.00 C ATOM 308 C THR A 24 4.056 0.336 -1.662 1.00 0.00 C ATOM 309 O THR A 24 4.792 -0.345 -0.945 1.00 0.00 O ATOM 310 CB THR A 24 5.595 1.960 -2.870 1.00 0.00 C ATOM 311 OG1 THR A 24 5.348 1.258 -4.098 1.00 0.00 O ATOM 312 CG2 THR A 24 6.900 1.448 -2.247 1.00 0.00 C ATOM 0 H THR A 24 5.090 1.940 0.059 1.00 0.00 H new ATOM 0 HA THR A 24 3.517 2.288 -2.388 1.00 0.00 H new ATOM 0 HB THR A 24 5.715 3.026 -3.065 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.120 1.358 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.716 1.572 -2.959 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.119 2.016 -1.342 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.794 0.393 -1.996 1.00 0.00 H new ATOM 320 N CYS A 25 2.964 -0.149 -2.265 1.00 0.00 N ATOM 321 CA CYS A 25 2.551 -1.548 -2.115 1.00 0.00 C ATOM 322 C CYS A 25 3.277 -2.440 -3.124 1.00 0.00 C ATOM 323 O CYS A 25 3.213 -2.203 -4.335 1.00 0.00 O ATOM 324 CB CYS A 25 1.037 -1.679 -2.280 1.00 0.00 C ATOM 325 SG CYS A 25 0.167 -2.167 -0.756 1.00 0.00 S ATOM 0 H CYS A 25 2.351 0.407 -2.861 1.00 0.00 H new ATOM 0 HA CYS A 25 2.821 -1.877 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.636 -0.727 -2.627 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.828 -2.415 -3.057 1.00 0.00 H new ATOM 330 N ILE A 26 3.970 -3.460 -2.607 1.00 0.00 N ATOM 331 CA ILE A 26 4.737 -4.384 -3.445 1.00 0.00 C ATOM 332 C ILE A 26 4.284 -5.841 -3.223 1.00 0.00 C ATOM 333 O ILE A 26 4.367 -6.345 -2.099 1.00 0.00 O ATOM 334 CB ILE A 26 6.272 -4.251 -3.172 1.00 0.00 C ATOM 335 CG1 ILE A 26 6.740 -2.768 -3.261 1.00 0.00 C ATOM 336 CG2 ILE A 26 7.095 -5.143 -4.112 1.00 0.00 C ATOM 337 CD1 ILE A 26 6.563 -2.089 -4.621 1.00 0.00 C ATOM 0 H ILE A 26 4.015 -3.666 -1.609 1.00 0.00 H new ATOM 0 HA ILE A 26 4.546 -4.117 -4.484 1.00 0.00 H new ATOM 0 HB ILE A 26 6.446 -4.596 -2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.194 -2.190 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.795 -2.724 -2.990 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.156 -5.023 -3.892 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.810 -6.185 -3.967 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.904 -4.855 -5.146 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.922 -1.062 -4.564 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.133 -2.632 -5.375 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.508 -2.090 -4.893 1.00 0.00 H new ATOM 349 N PRO A 27 3.802 -6.541 -4.299 1.00 0.00 N ATOM 350 CA PRO A 27 3.684 -5.985 -5.672 1.00 0.00 C ATOM 351 C PRO A 27 2.533 -4.977 -5.820 1.00 0.00 C ATOM 352 O PRO A 27 2.622 -4.036 -6.615 1.00 0.00 O ATOM 353 CB PRO A 27 3.427 -7.224 -6.527 1.00 0.00 C ATOM 354 CG PRO A 27 2.777 -8.208 -5.614 1.00 0.00 C ATOM 355 CD PRO A 27 3.355 -7.954 -4.246 1.00 0.00 C ATOM 0 HA PRO A 27 4.573 -5.423 -5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 27 2.783 -6.990 -7.375 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.357 -7.621 -6.934 1.00 0.00 H new ATOM 0 HG2 PRO A 27 1.695 -8.080 -5.610 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.976 -9.230 -5.937 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.611 -8.108 -3.464 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.185 -8.627 -4.033 1.00 0.00 H new ATOM 363 N GLY A 28 1.467 -5.195 -5.044 1.00 0.00 N ATOM 364 CA GLY A 28 0.310 -4.312 -5.070 1.00 0.00 C ATOM 365 C GLY A 28 -0.852 -4.845 -5.889 1.00 0.00 C ATOM 366 O GLY A 28 -1.994 -4.463 -5.638 1.00 0.00 O ATOM 0 H GLY A 28 1.387 -5.976 -4.393 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.027 -4.141 -4.048 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.612 -3.345 -5.472 1.00 0.00 H new ATOM 370 N ASN A 29 -0.565 -5.719 -6.862 1.00 0.00 N ATOM 371 CA ASN A 29 -1.607 -6.301 -7.718 1.00 0.00 C ATOM 372 C ASN A 29 -1.741 -7.818 -7.473 1.00 0.00 C ATOM 373 O ASN A 29 -0.812 -8.569 -7.792 1.00 0.00 O ATOM 374 CB ASN A 29 -1.295 -6.037 -9.199 1.00 0.00 C ATOM 375 CG ASN A 29 -1.430 -4.575 -9.580 1.00 0.00 C ATOM 376 OD1 ASN A 29 -0.470 -3.809 -9.497 1.00 0.00 O ATOM 377 ND2 ASN A 29 -2.626 -4.181 -10.001 1.00 0.00 N ATOM 0 H ASN A 29 0.380 -6.039 -7.076 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.554 -5.825 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.281 -6.372 -9.416 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.967 -6.632 -9.818 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.777 -3.209 -10.271 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.394 -4.850 -10.054 1.00 0.00 H new ATOM 384 N PRO A 30 -2.887 -8.308 -6.886 1.00 0.00 N ATOM 385 CA PRO A 30 -4.046 -7.480 -6.448 1.00 0.00 C ATOM 386 C PRO A 30 -3.738 -6.602 -5.227 1.00 0.00 C ATOM 387 O PRO A 30 -4.376 -5.565 -5.024 1.00 0.00 O ATOM 388 CB PRO A 30 -5.116 -8.522 -6.100 1.00 0.00 C ATOM 389 CG PRO A 30 -4.365 -9.765 -5.769 1.00 0.00 C ATOM 390 CD PRO A 30 -3.131 -9.748 -6.629 1.00 0.00 C ATOM 0 HA PRO A 30 -4.345 -6.774 -7.223 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -5.724 -8.194 -5.257 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -5.794 -8.684 -6.938 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.103 -9.792 -4.711 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -4.968 -10.650 -5.970 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -2.285 -10.211 -6.121 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.285 -10.298 -7.557 1.00 0.00 H new ATOM 398 N ASP A 31 -2.755 -7.036 -4.422 1.00 0.00 N ATOM 399 CA ASP A 31 -2.326 -6.303 -3.221 1.00 0.00 C ATOM 400 C ASP A 31 -0.864 -6.610 -2.891 1.00 0.00 C ATOM 401 O ASP A 31 -0.367 -7.700 -3.194 1.00 0.00 O ATOM 402 CB ASP A 31 -3.225 -6.619 -2.004 1.00 0.00 C ATOM 403 CG ASP A 31 -3.404 -8.111 -1.738 1.00 0.00 C ATOM 404 OD1 ASP A 31 -4.355 -8.702 -2.289 1.00 0.00 O ATOM 405 OD2 ASP A 31 -2.591 -8.679 -0.980 1.00 0.00 O ATOM 0 H ASP A 31 -2.238 -7.900 -4.584 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.423 -5.240 -3.441 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.797 -6.151 -1.118 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.205 -6.168 -2.162 1.00 0.00 H new ATOM 410 N GLY A 32 -0.192 -5.639 -2.267 1.00 0.00 N ATOM 411 CA GLY A 32 1.205 -5.801 -1.890 1.00 0.00 C ATOM 412 C GLY A 32 1.509 -5.212 -0.527 1.00 0.00 C ATOM 413 O GLY A 32 0.593 -4.864 0.220 1.00 0.00 O ATOM 0 H GLY A 32 -0.596 -4.737 -2.015 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.457 -6.861 -1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.838 -5.324 -2.638 1.00 0.00 H new ATOM 417 N THR A 33 2.802 -5.102 -0.207 1.00 0.00 N ATOM 418 CA THR A 33 3.243 -4.555 1.074 1.00 0.00 C ATOM 419 C THR A 33 3.639 -3.095 0.947 1.00 0.00 C ATOM 420 O THR A 33 4.355 -2.714 0.018 1.00 0.00 O ATOM 421 CB THR A 33 4.426 -5.351 1.660 1.00 0.00 C ATOM 422 OG1 THR A 33 5.222 -5.918 0.611 1.00 0.00 O ATOM 423 CG2 THR A 33 3.930 -6.451 2.584 1.00 0.00 C ATOM 0 H THR A 33 3.563 -5.387 -0.823 1.00 0.00 H new ATOM 0 HA THR A 33 2.394 -4.638 1.752 1.00 0.00 H new ATOM 0 HB THR A 33 5.042 -4.661 2.237 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.870 -6.545 0.995 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.782 -7.000 2.986 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.363 -6.010 3.404 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.289 -7.134 2.026 1.00 0.00 H new ATOM 431 N CYS A 34 3.169 -2.287 1.905 1.00 0.00 N ATOM 432 CA CYS A 34 3.448 -0.851 1.934 1.00 0.00 C ATOM 433 C CYS A 34 4.837 -0.565 2.511 1.00 0.00 C ATOM 434 O CYS A 34 5.077 -0.726 3.715 1.00 0.00 O ATOM 435 CB CYS A 34 2.368 -0.120 2.739 1.00 0.00 C ATOM 436 SG CYS A 34 0.743 -0.045 1.916 1.00 0.00 S ATOM 0 H CYS A 34 2.587 -2.611 2.678 1.00 0.00 H new ATOM 0 HA CYS A 34 3.434 -0.482 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.252 -0.615 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.707 0.896 2.942 1.00 0.00 H new ATOM 441 N TYR A 35 5.744 -0.165 1.620 1.00 0.00 N ATOM 442 CA TYR A 35 7.121 0.160 1.985 1.00 0.00 C ATOM 443 C TYR A 35 7.388 1.646 1.802 1.00 0.00 C ATOM 444 O TYR A 35 6.823 2.279 0.907 1.00 0.00 O ATOM 445 CB TYR A 35 8.109 -0.651 1.140 1.00 0.00 C ATOM 446 CG TYR A 35 8.248 -2.092 1.580 1.00 0.00 C ATOM 447 CD1 TYR A 35 8.952 -2.419 2.734 1.00 0.00 C ATOM 448 CD2 TYR A 35 7.676 -3.125 0.846 1.00 0.00 C ATOM 449 CE1 TYR A 35 9.081 -3.728 3.144 1.00 0.00 C ATOM 450 CE2 TYR A 35 7.802 -4.439 1.252 1.00 0.00 C ATOM 451 CZ TYR A 35 8.504 -4.736 2.400 1.00 0.00 C ATOM 452 OH TYR A 35 8.631 -6.045 2.807 1.00 0.00 O ATOM 0 H TYR A 35 5.544 -0.057 0.626 1.00 0.00 H new ATOM 0 HA TYR A 35 7.260 -0.097 3.035 1.00 0.00 H new ATOM 0 HB2 TYR A 35 7.787 -0.628 0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.087 -0.172 1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.406 -1.633 3.319 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.125 -2.897 -0.055 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.631 -3.964 4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.352 -5.231 0.672 1.00 0.00 H new ATOM 0 HH TYR A 35 8.166 -6.631 2.174 1.00 0.00 H new ATOM 462 N TYR A 36 8.262 2.195 2.653 1.00 0.00 N ATOM 463 CA TYR A 36 8.613 3.620 2.597 1.00 0.00 C ATOM 464 C TYR A 36 9.615 3.900 1.481 1.00 0.00 C ATOM 465 O TYR A 36 10.648 3.232 1.378 1.00 0.00 O ATOM 466 CB TYR A 36 9.179 4.092 3.939 1.00 0.00 C ATOM 467 CG TYR A 36 8.188 4.874 4.781 1.00 0.00 C ATOM 468 CD1 TYR A 36 7.836 6.180 4.449 1.00 0.00 C ATOM 469 CD2 TYR A 36 7.610 4.310 5.911 1.00 0.00 C ATOM 470 CE1 TYR A 36 6.939 6.895 5.217 1.00 0.00 C ATOM 471 CE2 TYR A 36 6.710 5.019 6.684 1.00 0.00 C ATOM 472 CZ TYR A 36 6.379 6.311 6.333 1.00 0.00 C ATOM 473 OH TYR A 36 5.485 7.021 7.102 1.00 0.00 O ATOM 0 H TYR A 36 8.740 1.675 3.389 1.00 0.00 H new ATOM 0 HA TYR A 36 7.699 4.175 2.384 1.00 0.00 H new ATOM 0 HB2 TYR A 36 9.517 3.224 4.505 1.00 0.00 H new ATOM 0 HB3 TYR A 36 10.055 4.714 3.755 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.272 6.641 3.575 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.868 3.299 6.191 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.677 7.907 4.945 1.00 0.00 H new ATOM 0 HE2 TYR A 36 6.268 4.564 7.558 1.00 0.00 H new ATOM 0 HH TYR A 36 5.183 6.465 7.850 1.00 0.00 H new ATOM 483 N LEU A 37 9.293 4.898 0.650 1.00 0.00 N ATOM 484 CA LEU A 37 10.139 5.292 -0.479 1.00 0.00 C ATOM 485 C LEU A 37 11.270 6.225 -0.033 1.00 0.00 C ATOM 486 O LEU A 37 12.447 5.849 -0.209 1.00 0.00 O ATOM 487 CB LEU A 37 9.296 5.969 -1.573 1.00 0.00 C ATOM 488 CG LEU A 37 8.286 5.063 -2.290 1.00 0.00 C ATOM 489 CD1 LEU A 37 7.104 5.880 -2.786 1.00 0.00 C ATOM 490 CD2 LEU A 37 8.944 4.329 -3.453 1.00 0.00 C ATOM 491 OXT LEU A 37 10.968 7.317 0.497 1.00 0.00 O ATOM 0 H LEU A 37 8.442 5.452 0.742 1.00 0.00 H new ATOM 0 HA LEU A 37 10.589 4.386 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 37 8.755 6.803 -1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.971 6.390 -2.318 1.00 0.00 H new ATOM 0 HG LEU A 37 7.928 4.321 -1.576 1.00 0.00 H new ATOM 0 HD11 LEU A 37 6.396 5.225 -3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 37 6.613 6.360 -1.940 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.455 6.642 -3.482 1.00 0.00 H new ATOM 0 HD21 LEU A 37 8.208 3.693 -3.945 1.00 0.00 H new ATOM 0 HD22 LEU A 37 9.333 5.054 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.762 3.714 -3.079 1.00 0.00 H new TER 503 LEU A 37