USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 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 Set 1.1: A 32 TYR OH : rot 130:sc= -0.279 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.23 K(o=-0.51,f=-3.6!) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -8.85! C(o=-9.9!,f=-8.6!) USER MOD Set 2.2: A 5 TYR OH : rot 117:sc= 0.257 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.402 K(o=0.73,f=-4.5!) USER MOD Set 3.2: A 13 TYR OH : rot -179:sc= 1.13 USER MOD Single : A 1 THR N :NH3+ -126:sc= 0.808 (180deg=0.00017) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.198 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0827 USER MOD Single : A 7 GLN : amide:sc= 1 K(o=1,f=-0.27) USER MOD Single : A 14 SER OG : rot 78:sc= 1.12 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= -0.0127 USER MOD Single : A 23 THR OG1 : rot 47:sc= 0.502 USER MOD Single : A 24 THR OG1 : rot 68:sc= 0.938 USER MOD Single : A 26 GLN : amide:sc= -0.523 K(o=-0.52,f=-2.7!) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.34 F(o=-5.5!,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.574 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.859 7.523 1.894 1.00 0.00 N ATOM 2 CA THR A 1 -7.901 6.045 1.696 1.00 0.00 C ATOM 3 C THR A 1 -7.311 5.689 0.334 1.00 0.00 C ATOM 4 O THR A 1 -7.391 6.459 -0.604 1.00 0.00 O ATOM 5 CB THR A 1 -9.338 5.533 1.760 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.125 6.686 2.038 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.562 4.592 2.944 1.00 0.00 C ATOM 0 H1 THR A 1 -7.373 7.740 2.787 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.346 7.965 1.104 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.829 7.896 1.929 1.00 0.00 H new ATOM 0 HA THR A 1 -7.318 5.578 2.490 1.00 0.00 H new ATOM 0 HB THR A 1 -9.579 5.006 0.837 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.070 6.432 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.598 4.253 2.949 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.899 3.731 2.855 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.349 5.120 3.874 1.00 0.00 H new ATOM 17 N GLN A 2 -6.730 4.521 0.253 1.00 0.00 N ATOM 18 CA GLN A 2 -6.133 4.081 -1.040 1.00 0.00 C ATOM 19 C GLN A 2 -7.093 3.131 -1.753 1.00 0.00 C ATOM 20 O GLN A 2 -8.042 2.652 -1.165 1.00 0.00 O ATOM 21 CB GLN A 2 -4.811 3.353 -0.754 1.00 0.00 C ATOM 22 CG GLN A 2 -3.627 4.208 -1.234 1.00 0.00 C ATOM 23 CD GLN A 2 -3.716 5.611 -0.620 1.00 0.00 C ATOM 24 OE1 GLN A 2 -4.237 5.795 0.460 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.218 6.622 -1.279 1.00 0.00 N ATOM 0 H GLN A 2 -6.644 3.857 1.022 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.951 4.948 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.718 3.155 0.314 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.801 2.387 -1.259 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.687 3.736 -0.950 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.633 4.276 -2.322 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -2.779 6.472 -2.187 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.268 7.562 -0.885 1.00 0.00 H new ATOM 34 N SER A 3 -6.829 2.878 -3.007 1.00 0.00 N ATOM 35 CA SER A 3 -7.719 1.967 -3.781 1.00 0.00 C ATOM 36 C SER A 3 -7.073 0.590 -3.950 1.00 0.00 C ATOM 37 O SER A 3 -5.932 0.387 -3.577 1.00 0.00 O ATOM 38 CB SER A 3 -7.955 2.579 -5.154 1.00 0.00 C ATOM 39 OG SER A 3 -7.029 3.654 -5.221 1.00 0.00 O ATOM 0 H SER A 3 -6.039 3.261 -3.526 1.00 0.00 H new ATOM 0 HA SER A 3 -8.659 1.843 -3.244 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.781 1.853 -5.949 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.981 2.930 -5.262 1.00 0.00 H new ATOM 0 HG SER A 3 -7.115 4.106 -6.086 1.00 0.00 H new ATOM 45 N HIS A 4 -7.816 -0.328 -4.509 1.00 0.00 N ATOM 46 CA HIS A 4 -7.259 -1.694 -4.713 1.00 0.00 C ATOM 47 C HIS A 4 -5.932 -1.574 -5.482 1.00 0.00 C ATOM 48 O HIS A 4 -5.843 -0.824 -6.430 1.00 0.00 O ATOM 49 CB HIS A 4 -8.277 -2.517 -5.519 1.00 0.00 C ATOM 50 CG HIS A 4 -7.857 -3.997 -5.585 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.850 -4.679 -4.920 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.442 -4.870 -6.270 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.896 -5.991 -5.260 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.918 -6.017 -6.109 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.775 -0.192 -4.830 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.072 -2.188 -3.760 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.262 -2.434 -5.060 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.360 -2.113 -6.528 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -6.179 -4.260 -4.276 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.285 -4.672 -6.915 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.266 -6.803 -4.928 1.00 0.00 H new ATOM 62 N TYR A 5 -4.934 -2.298 -5.032 1.00 0.00 N ATOM 63 CA TYR A 5 -3.578 -2.238 -5.688 1.00 0.00 C ATOM 64 C TYR A 5 -2.941 -0.876 -5.413 1.00 0.00 C ATOM 65 O TYR A 5 -2.023 -0.467 -6.097 1.00 0.00 O ATOM 66 CB TYR A 5 -3.666 -2.454 -7.211 1.00 0.00 C ATOM 67 CG TYR A 5 -4.426 -3.738 -7.531 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.800 -4.957 -7.407 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.737 -3.698 -7.949 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.471 -6.124 -7.698 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.413 -4.863 -8.241 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.784 -6.088 -8.118 1.00 0.00 C ATOM 73 OH TYR A 5 -6.459 -7.255 -8.413 1.00 0.00 O ATOM 0 H TYR A 5 -4.996 -2.932 -4.235 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.970 -3.039 -5.267 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.166 -1.604 -7.675 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.663 -2.504 -7.635 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.772 -4.999 -7.078 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.239 -2.747 -8.049 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.966 -7.073 -7.597 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.441 -4.819 -8.568 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.216 -7.359 -7.800 1.00 0.00 H new ATOM 83 N GLY A 6 -3.442 -0.200 -4.412 1.00 0.00 N ATOM 84 CA GLY A 6 -2.884 1.131 -4.077 1.00 0.00 C ATOM 85 C GLY A 6 -1.672 1.004 -3.142 1.00 0.00 C ATOM 86 O GLY A 6 -1.645 0.170 -2.260 1.00 0.00 O ATOM 0 H GLY A 6 -4.209 -0.515 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.589 1.646 -4.992 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.652 1.741 -3.601 1.00 0.00 H new ATOM 90 N GLN A 7 -0.695 1.836 -3.359 1.00 0.00 N ATOM 91 CA GLN A 7 0.518 1.783 -2.499 1.00 0.00 C ATOM 92 C GLN A 7 0.229 2.363 -1.112 1.00 0.00 C ATOM 93 O GLN A 7 -0.142 3.513 -0.990 1.00 0.00 O ATOM 94 CB GLN A 7 1.619 2.602 -3.164 1.00 0.00 C ATOM 95 CG GLN A 7 2.776 2.779 -2.182 1.00 0.00 C ATOM 96 CD GLN A 7 4.060 3.064 -2.962 1.00 0.00 C ATOM 97 OE1 GLN A 7 4.043 3.706 -3.994 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.193 2.605 -2.504 1.00 0.00 N ATOM 0 H GLN A 7 -0.683 2.547 -4.090 1.00 0.00 H new ATOM 0 HA GLN A 7 0.826 0.744 -2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.966 2.101 -4.067 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.232 3.575 -3.468 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.564 3.599 -1.496 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.896 1.880 -1.577 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.212 2.066 -1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.059 2.786 -3.012 1.00 0.00 H new ATOM 107 N CYS A 8 0.406 1.552 -0.088 1.00 0.00 N ATOM 108 CA CYS A 8 0.157 2.034 1.283 1.00 0.00 C ATOM 109 C CYS A 8 1.466 2.203 2.047 1.00 0.00 C ATOM 110 O CYS A 8 1.499 2.840 3.078 1.00 0.00 O ATOM 111 CB CYS A 8 -0.686 1.007 2.015 1.00 0.00 C ATOM 112 SG CYS A 8 -0.299 -0.745 1.769 1.00 0.00 S ATOM 0 H CYS A 8 0.712 0.582 -0.159 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.351 2.997 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.616 1.217 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.726 1.163 1.727 1.00 0.00 H new ATOM 117 N GLY A 9 2.522 1.628 1.539 1.00 0.00 N ATOM 118 CA GLY A 9 3.809 1.760 2.268 1.00 0.00 C ATOM 119 C GLY A 9 5.017 1.638 1.334 1.00 0.00 C ATOM 120 O GLY A 9 4.919 1.869 0.142 1.00 0.00 O ATOM 0 H GLY A 9 2.549 1.087 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.840 2.724 2.776 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.869 0.992 3.039 1.00 0.00 H new ATOM 124 N GLY A 10 6.125 1.257 1.901 1.00 0.00 N ATOM 125 CA GLY A 10 7.350 1.144 1.096 1.00 0.00 C ATOM 126 C GLY A 10 8.095 2.480 1.128 1.00 0.00 C ATOM 127 O GLY A 10 7.519 3.515 0.862 1.00 0.00 O ATOM 0 H GLY A 10 6.227 1.021 2.888 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.985 0.350 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.102 0.876 0.069 1.00 0.00 H new ATOM 131 N ILE A 11 9.352 2.437 1.458 1.00 0.00 N ATOM 132 CA ILE A 11 10.115 3.710 1.529 1.00 0.00 C ATOM 133 C ILE A 11 9.844 4.565 0.295 1.00 0.00 C ATOM 134 O ILE A 11 9.538 4.059 -0.766 1.00 0.00 O ATOM 135 CB ILE A 11 11.606 3.401 1.611 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.854 2.464 2.804 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.374 4.713 1.821 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.331 2.076 2.850 1.00 0.00 C ATOM 0 H ILE A 11 9.878 1.591 1.678 1.00 0.00 H new ATOM 0 HA ILE A 11 9.799 4.261 2.415 1.00 0.00 H new ATOM 0 HB ILE A 11 11.944 2.922 0.692 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.568 2.957 3.733 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.235 1.571 2.713 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.442 4.504 1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.182 5.385 0.984 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.044 5.184 2.747 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.506 1.412 3.696 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.602 1.566 1.926 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.940 2.973 2.961 1.00 0.00 H new ATOM 150 N GLY A 12 9.963 5.849 0.466 1.00 0.00 N ATOM 151 CA GLY A 12 9.727 6.767 -0.677 1.00 0.00 C ATOM 152 C GLY A 12 8.234 7.143 -0.840 1.00 0.00 C ATOM 153 O GLY A 12 7.903 7.991 -1.644 1.00 0.00 O ATOM 0 H GLY A 12 10.213 6.301 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.313 7.675 -0.536 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.082 6.298 -1.595 1.00 0.00 H new ATOM 157 N TYR A 13 7.371 6.513 -0.079 1.00 0.00 N ATOM 158 CA TYR A 13 5.907 6.836 -0.209 1.00 0.00 C ATOM 159 C TYR A 13 5.476 7.846 0.862 1.00 0.00 C ATOM 160 O TYR A 13 5.761 7.672 2.031 1.00 0.00 O ATOM 161 CB TYR A 13 5.101 5.537 -0.050 1.00 0.00 C ATOM 162 CG TYR A 13 3.584 5.833 -0.036 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.982 6.556 -1.053 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.795 5.368 1.003 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.626 6.804 -1.029 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.441 5.619 1.021 1.00 0.00 C ATOM 167 CZ TYR A 13 0.846 6.337 0.006 1.00 0.00 C ATOM 168 OH TYR A 13 -0.511 6.586 0.026 1.00 0.00 O ATOM 0 H TYR A 13 7.606 5.803 0.614 1.00 0.00 H new ATOM 0 HA TYR A 13 5.722 7.278 -1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.336 4.855 -0.867 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.387 5.036 0.875 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.580 6.929 -1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.246 4.804 1.806 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.171 7.369 -1.829 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.840 5.250 1.838 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.903 6.197 0.835 1.00 0.00 H new ATOM 178 N SER A 14 4.792 8.885 0.426 1.00 0.00 N ATOM 179 CA SER A 14 4.321 9.929 1.388 1.00 0.00 C ATOM 180 C SER A 14 2.806 10.121 1.267 1.00 0.00 C ATOM 181 O SER A 14 2.335 11.193 0.941 1.00 0.00 O ATOM 182 CB SER A 14 5.020 11.250 1.067 1.00 0.00 C ATOM 183 OG SER A 14 4.388 11.702 -0.122 1.00 0.00 O ATOM 0 H SER A 14 4.543 9.050 -0.549 1.00 0.00 H new ATOM 0 HA SER A 14 4.557 9.611 2.404 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.903 11.969 1.878 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.091 11.108 0.919 1.00 0.00 H new ATOM 0 HG SER A 14 3.515 12.090 0.098 1.00 0.00 H new ATOM 189 N GLY A 15 2.079 9.070 1.530 1.00 0.00 N ATOM 190 CA GLY A 15 0.600 9.151 1.445 1.00 0.00 C ATOM 191 C GLY A 15 -0.038 8.266 2.530 1.00 0.00 C ATOM 192 O GLY A 15 0.653 7.597 3.271 1.00 0.00 O ATOM 0 H GLY A 15 2.449 8.159 1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.276 10.184 1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.266 8.829 0.459 1.00 0.00 H new ATOM 196 N PRO A 16 -1.353 8.275 2.597 1.00 0.00 N ATOM 197 CA PRO A 16 -2.062 7.474 3.587 1.00 0.00 C ATOM 198 C PRO A 16 -1.746 6.001 3.401 1.00 0.00 C ATOM 199 O PRO A 16 -1.410 5.569 2.318 1.00 0.00 O ATOM 200 CB PRO A 16 -3.550 7.728 3.334 1.00 0.00 C ATOM 201 CG PRO A 16 -3.650 8.665 2.102 1.00 0.00 C ATOM 202 CD PRO A 16 -2.211 9.057 1.700 1.00 0.00 C ATOM 0 HA PRO A 16 -1.770 7.742 4.603 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.075 6.791 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.016 8.187 4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.155 8.162 1.277 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.237 9.552 2.341 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.013 8.820 0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.042 10.127 1.822 1.00 0.00 H new ATOM 210 N THR A 17 -1.883 5.261 4.458 1.00 0.00 N ATOM 211 CA THR A 17 -1.569 3.801 4.392 1.00 0.00 C ATOM 212 C THR A 17 -2.813 2.965 4.700 1.00 0.00 C ATOM 213 O THR A 17 -2.718 1.891 5.261 1.00 0.00 O ATOM 214 CB THR A 17 -0.474 3.494 5.422 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.034 3.879 6.674 1.00 0.00 O ATOM 216 CG2 THR A 17 0.745 4.398 5.228 1.00 0.00 C ATOM 0 H THR A 17 -2.198 5.597 5.368 1.00 0.00 H new ATOM 0 HA THR A 17 -1.230 3.549 3.387 1.00 0.00 H new ATOM 0 HB THR A 17 -0.169 2.451 5.343 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.385 3.709 7.389 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.501 4.154 5.974 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.157 4.245 4.230 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.447 5.440 5.341 1.00 0.00 H new ATOM 224 N VAL A 18 -3.953 3.479 4.320 1.00 0.00 N ATOM 225 CA VAL A 18 -5.227 2.734 4.567 1.00 0.00 C ATOM 226 C VAL A 18 -5.738 2.122 3.256 1.00 0.00 C ATOM 227 O VAL A 18 -5.947 2.822 2.285 1.00 0.00 O ATOM 228 CB VAL A 18 -6.271 3.711 5.111 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.478 2.927 5.631 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.659 4.516 6.259 1.00 0.00 C ATOM 0 H VAL A 18 -4.059 4.379 3.851 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.049 1.935 5.286 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.589 4.387 4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.223 3.621 6.019 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.912 2.346 4.817 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.159 2.254 6.427 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.400 5.214 6.650 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.346 3.838 7.052 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.795 5.071 5.894 1.00 0.00 H new ATOM 240 N CYS A 19 -5.928 0.831 3.256 1.00 0.00 N ATOM 241 CA CYS A 19 -6.422 0.164 2.015 1.00 0.00 C ATOM 242 C CYS A 19 -7.951 0.158 1.972 1.00 0.00 C ATOM 243 O CYS A 19 -8.603 0.004 2.986 1.00 0.00 O ATOM 244 CB CYS A 19 -5.921 -1.265 1.988 1.00 0.00 C ATOM 245 SG CYS A 19 -4.137 -1.536 2.138 1.00 0.00 S ATOM 0 H CYS A 19 -5.765 0.214 4.051 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.050 0.715 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.411 -1.807 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.251 -1.718 1.053 1.00 0.00 H new ATOM 250 N ALA A 20 -8.493 0.325 0.795 1.00 0.00 N ATOM 251 CA ALA A 20 -9.978 0.320 0.673 1.00 0.00 C ATOM 252 C ALA A 20 -10.546 -0.943 1.322 1.00 0.00 C ATOM 253 O ALA A 20 -9.816 -1.858 1.648 1.00 0.00 O ATOM 254 CB ALA A 20 -10.364 0.346 -0.812 1.00 0.00 C ATOM 0 H ALA A 20 -7.979 0.463 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.385 1.197 1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.450 0.342 -0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.963 1.247 -1.277 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.954 -0.533 -1.310 1.00 0.00 H new ATOM 260 N SER A 21 -11.837 -0.969 1.493 1.00 0.00 N ATOM 261 CA SER A 21 -12.467 -2.162 2.128 1.00 0.00 C ATOM 262 C SER A 21 -12.176 -3.431 1.324 1.00 0.00 C ATOM 263 O SER A 21 -12.108 -3.405 0.112 1.00 0.00 O ATOM 264 CB SER A 21 -13.976 -1.947 2.182 1.00 0.00 C ATOM 265 OG SER A 21 -14.424 -2.295 0.879 1.00 0.00 O ATOM 0 H SER A 21 -12.480 -0.224 1.224 1.00 0.00 H new ATOM 0 HA SER A 21 -12.055 -2.284 3.130 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.441 -2.573 2.943 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.223 -0.914 2.425 1.00 0.00 H new ATOM 0 HG SER A 21 -15.396 -2.185 0.827 1.00 0.00 H new ATOM 271 N GLY A 22 -12.010 -4.518 2.023 1.00 0.00 N ATOM 272 CA GLY A 22 -11.745 -5.804 1.331 1.00 0.00 C ATOM 273 C GLY A 22 -10.247 -6.014 1.066 1.00 0.00 C ATOM 274 O GLY A 22 -9.824 -7.117 0.773 1.00 0.00 O ATOM 0 H GLY A 22 -12.047 -4.569 3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.125 -6.627 1.936 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.287 -5.826 0.386 1.00 0.00 H new ATOM 278 N THR A 23 -9.479 -4.957 1.179 1.00 0.00 N ATOM 279 CA THR A 23 -8.009 -5.081 0.922 1.00 0.00 C ATOM 280 C THR A 23 -7.193 -4.818 2.182 1.00 0.00 C ATOM 281 O THR A 23 -7.689 -4.305 3.165 1.00 0.00 O ATOM 282 CB THR A 23 -7.604 -4.072 -0.154 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.503 -2.981 0.001 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.864 -4.624 -1.548 1.00 0.00 C ATOM 0 H THR A 23 -9.801 -4.024 1.435 1.00 0.00 H new ATOM 0 HA THR A 23 -7.807 -6.100 0.593 1.00 0.00 H new ATOM 0 HB THR A 23 -6.549 -3.820 -0.052 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.568 -2.743 0.949 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.567 -3.886 -2.293 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.286 -5.537 -1.691 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.925 -4.845 -1.660 1.00 0.00 H new ATOM 292 N THR A 24 -5.950 -5.177 2.106 1.00 0.00 N ATOM 293 CA THR A 24 -5.033 -4.974 3.261 1.00 0.00 C ATOM 294 C THR A 24 -3.704 -4.429 2.749 1.00 0.00 C ATOM 295 O THR A 24 -3.512 -4.322 1.560 1.00 0.00 O ATOM 296 CB THR A 24 -4.784 -6.324 3.952 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.146 -7.296 2.980 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.726 -6.573 5.137 1.00 0.00 C ATOM 0 H THR A 24 -5.521 -5.607 1.287 1.00 0.00 H new ATOM 0 HA THR A 24 -5.478 -4.273 3.967 1.00 0.00 H new ATOM 0 HB THR A 24 -3.756 -6.356 4.312 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.510 -7.267 2.235 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.501 -7.542 5.583 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.588 -5.789 5.882 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.759 -6.565 4.789 1.00 0.00 H new ATOM 306 N CYS A 25 -2.811 -4.102 3.646 1.00 0.00 N ATOM 307 CA CYS A 25 -1.495 -3.556 3.196 1.00 0.00 C ATOM 308 C CYS A 25 -0.441 -4.664 3.146 1.00 0.00 C ATOM 309 O CYS A 25 -0.158 -5.299 4.143 1.00 0.00 O ATOM 310 CB CYS A 25 -1.041 -2.466 4.162 1.00 0.00 C ATOM 311 SG CYS A 25 0.296 -1.376 3.599 1.00 0.00 S ATOM 0 H CYS A 25 -2.932 -4.187 4.655 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.612 -3.140 2.195 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.904 -1.847 4.405 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.722 -2.945 5.088 1.00 0.00 H new ATOM 316 N GLN A 26 0.120 -4.866 1.976 1.00 0.00 N ATOM 317 CA GLN A 26 1.165 -5.923 1.818 1.00 0.00 C ATOM 318 C GLN A 26 2.473 -5.308 1.313 1.00 0.00 C ATOM 319 O GLN A 26 2.483 -4.534 0.365 1.00 0.00 O ATOM 320 CB GLN A 26 0.671 -6.965 0.813 1.00 0.00 C ATOM 321 CG GLN A 26 -0.623 -7.591 1.338 1.00 0.00 C ATOM 322 CD GLN A 26 -0.865 -8.929 0.640 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.012 -9.482 0.007 1.00 0.00 O ATOM 324 NE2 GLN A 26 -2.042 -9.489 0.734 1.00 0.00 N ATOM 0 H GLN A 26 -0.101 -4.345 1.127 1.00 0.00 H new ATOM 0 HA GLN A 26 1.349 -6.392 2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.497 -6.499 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.429 -7.735 0.666 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.556 -7.738 2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.463 -6.919 1.160 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.784 -9.031 1.264 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.219 -10.384 0.278 1.00 0.00 H new ATOM 333 N VAL A 27 3.553 -5.670 1.951 1.00 0.00 N ATOM 334 CA VAL A 27 4.871 -5.117 1.537 1.00 0.00 C ATOM 335 C VAL A 27 5.473 -5.952 0.407 1.00 0.00 C ATOM 336 O VAL A 27 5.334 -7.160 0.388 1.00 0.00 O ATOM 337 CB VAL A 27 5.817 -5.143 2.736 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.057 -4.302 2.417 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.102 -4.542 3.946 1.00 0.00 C ATOM 0 H VAL A 27 3.579 -6.321 2.736 1.00 0.00 H new ATOM 0 HA VAL A 27 4.732 -4.096 1.183 1.00 0.00 H new ATOM 0 HB VAL A 27 6.114 -6.169 2.952 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.736 -4.317 3.270 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.562 -4.715 1.544 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.757 -3.275 2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.770 -4.556 4.807 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.816 -3.514 3.726 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.210 -5.127 4.169 1.00 0.00 H new ATOM 349 N LEU A 28 6.129 -5.288 -0.516 1.00 0.00 N ATOM 350 CA LEU A 28 6.755 -6.030 -1.645 1.00 0.00 C ATOM 351 C LEU A 28 8.274 -6.009 -1.431 1.00 0.00 C ATOM 352 O LEU A 28 8.912 -7.033 -1.315 1.00 0.00 O ATOM 353 CB LEU A 28 6.435 -5.318 -2.965 1.00 0.00 C ATOM 354 CG LEU A 28 6.427 -6.355 -4.119 1.00 0.00 C ATOM 355 CD1 LEU A 28 5.117 -7.146 -4.082 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.489 -5.663 -5.477 1.00 0.00 C ATOM 0 H LEU A 28 6.255 -4.276 -0.533 1.00 0.00 H new ATOM 0 HA LEU A 28 6.377 -7.052 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.466 -4.823 -2.899 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.176 -4.543 -3.162 1.00 0.00 H new ATOM 0 HG LEU A 28 7.294 -7.003 -3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.109 -7.875 -4.892 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.032 -7.664 -3.127 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.276 -6.463 -4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.482 -6.413 -6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.626 -5.007 -5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.404 -5.074 -5.544 1.00 0.00 H new ATOM 368 N ASN A 29 8.804 -4.811 -1.393 1.00 0.00 N ATOM 369 CA ASN A 29 10.262 -4.628 -1.143 1.00 0.00 C ATOM 370 C ASN A 29 10.414 -3.410 -0.192 1.00 0.00 C ATOM 371 O ASN A 29 9.431 -2.765 0.116 1.00 0.00 O ATOM 372 CB ASN A 29 10.992 -4.365 -2.473 1.00 0.00 C ATOM 373 CG ASN A 29 10.307 -5.101 -3.629 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.248 -4.591 -4.202 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 10.739 -6.163 -4.030 1.00 0.00 N flip ATOM 0 H ASN A 29 8.281 -3.946 -1.526 1.00 0.00 H new ATOM 0 HA ASN A 29 10.697 -5.521 -0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.009 -3.294 -2.678 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.029 -4.690 -2.393 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.564 -6.575 -3.594 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.277 -6.643 -4.802 1.00 0.00 H new ATOM 382 N PRO A 30 11.627 -3.100 0.263 1.00 0.00 N ATOM 383 CA PRO A 30 11.814 -1.965 1.174 1.00 0.00 C ATOM 384 C PRO A 30 11.590 -0.634 0.449 1.00 0.00 C ATOM 385 O PRO A 30 12.103 0.389 0.854 1.00 0.00 O ATOM 386 CB PRO A 30 13.278 -2.065 1.639 1.00 0.00 C ATOM 387 CG PRO A 30 13.868 -3.362 1.011 1.00 0.00 C ATOM 388 CD PRO A 30 12.867 -3.834 -0.054 1.00 0.00 C ATOM 0 HA PRO A 30 11.106 -1.997 2.002 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.844 -1.190 1.320 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.335 -2.103 2.727 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.843 -3.167 0.565 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.013 -4.129 1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 30 13.219 -3.605 -1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.714 -4.912 -0.007 1.00 0.00 H new ATOM 396 N TYR A 31 10.825 -0.675 -0.611 1.00 0.00 N ATOM 397 CA TYR A 31 10.561 0.576 -1.367 1.00 0.00 C ATOM 398 C TYR A 31 9.190 0.518 -2.042 1.00 0.00 C ATOM 399 O TYR A 31 8.867 1.363 -2.855 1.00 0.00 O ATOM 400 CB TYR A 31 11.628 0.719 -2.444 1.00 0.00 C ATOM 401 CG TYR A 31 12.968 1.062 -1.798 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.827 0.060 -1.396 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.335 2.376 -1.603 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.037 0.367 -0.812 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.546 2.685 -1.018 1.00 0.00 C ATOM 406 CZ TYR A 31 15.407 1.683 -0.618 1.00 0.00 C ATOM 407 OH TYR A 31 16.617 1.992 -0.033 1.00 0.00 O ATOM 0 H TYR A 31 10.377 -1.514 -0.980 1.00 0.00 H new ATOM 0 HA TYR A 31 10.580 1.421 -0.679 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.713 -0.208 -3.011 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.343 1.499 -3.150 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.549 -0.974 -1.540 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.670 3.170 -1.910 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.701 -0.427 -0.504 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.822 3.719 -0.872 1.00 0.00 H new ATOM 0 HH TYR A 31 16.714 2.966 0.024 1.00 0.00 H new ATOM 417 N TYR A 32 8.408 -0.471 -1.700 1.00 0.00 N ATOM 418 CA TYR A 32 7.071 -0.574 -2.342 1.00 0.00 C ATOM 419 C TYR A 32 6.140 -1.503 -1.584 1.00 0.00 C ATOM 420 O TYR A 32 6.451 -2.661 -1.390 1.00 0.00 O ATOM 421 CB TYR A 32 7.243 -1.171 -3.731 1.00 0.00 C ATOM 422 CG TYR A 32 5.871 -1.287 -4.389 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.124 -0.174 -4.702 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.369 -2.512 -4.669 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.883 -0.320 -5.293 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.167 -2.674 -5.236 1.00 0.00 C ATOM 427 CZ TYR A 32 3.391 -1.584 -5.566 1.00 0.00 C ATOM 428 OH TYR A 32 2.156 -1.749 -6.157 1.00 0.00 O ATOM 0 H TYR A 32 8.632 -1.196 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 32 6.643 0.428 -2.362 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.899 -0.542 -4.334 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.714 -2.152 -3.665 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.507 0.812 -4.486 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.956 -3.386 -4.428 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.297 0.553 -5.542 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.801 -3.670 -5.437 1.00 0.00 H new ATOM 0 HH TYR A 32 2.238 -2.357 -6.922 1.00 0.00 H new ATOM 438 N SER A 33 5.018 -0.980 -1.169 1.00 0.00 N ATOM 439 CA SER A 33 4.024 -1.849 -0.489 1.00 0.00 C ATOM 440 C SER A 33 2.661 -1.628 -1.100 1.00 0.00 C ATOM 441 O SER A 33 2.065 -0.575 -0.948 1.00 0.00 O ATOM 442 CB SER A 33 3.960 -1.534 0.978 1.00 0.00 C ATOM 443 OG SER A 33 5.302 -1.646 1.426 1.00 0.00 O ATOM 0 H SER A 33 4.751 -0.001 -1.271 1.00 0.00 H new ATOM 0 HA SER A 33 4.329 -2.888 -0.615 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.566 -0.533 1.152 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.307 -2.229 1.505 1.00 0.00 H new ATOM 0 HG SER A 33 5.344 -1.451 2.386 1.00 0.00 H new ATOM 449 N GLN A 34 2.193 -2.645 -1.756 1.00 0.00 N ATOM 450 CA GLN A 34 0.871 -2.551 -2.446 1.00 0.00 C ATOM 451 C GLN A 34 -0.274 -3.003 -1.537 1.00 0.00 C ATOM 452 O GLN A 34 -0.080 -3.798 -0.637 1.00 0.00 O ATOM 453 CB GLN A 34 0.917 -3.454 -3.678 1.00 0.00 C ATOM 454 CG GLN A 34 -0.381 -3.296 -4.469 1.00 0.00 C ATOM 455 CD GLN A 34 -0.228 -3.974 -5.830 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.061 -5.175 -5.920 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.275 -3.245 -6.911 1.00 0.00 N ATOM 0 H GLN A 34 2.666 -3.544 -1.848 1.00 0.00 H new ATOM 0 HA GLN A 34 0.689 -1.512 -2.719 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.771 -3.193 -4.303 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.048 -4.493 -3.377 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.211 -3.740 -3.920 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.614 -2.239 -4.600 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.415 -2.237 -6.841 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.172 -3.683 -7.826 1.00 0.00 H new ATOM 466 N CYS A 35 -1.452 -2.482 -1.794 1.00 0.00 N ATOM 467 CA CYS A 35 -2.625 -2.880 -0.961 1.00 0.00 C ATOM 468 C CYS A 35 -3.359 -4.051 -1.611 1.00 0.00 C ATOM 469 O CYS A 35 -3.964 -3.896 -2.652 1.00 0.00 O ATOM 470 CB CYS A 35 -3.589 -1.699 -0.836 1.00 0.00 C ATOM 471 SG CYS A 35 -3.350 -0.565 0.550 1.00 0.00 S ATOM 0 H CYS A 35 -1.647 -1.808 -2.534 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.269 -3.177 0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.531 -1.120 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.602 -2.097 -0.773 1.00 0.00 H new ATOM 476 N LEU A 36 -3.310 -5.190 -0.973 1.00 0.00 N ATOM 477 CA LEU A 36 -3.985 -6.395 -1.546 1.00 0.00 C ATOM 478 C LEU A 36 -4.813 -7.103 -0.471 1.00 0.00 C ATOM 479 O LEU A 36 -4.498 -6.883 0.687 1.00 0.00 O ATOM 480 CB LEU A 36 -2.912 -7.358 -2.062 1.00 0.00 C ATOM 481 CG LEU A 36 -2.072 -6.654 -3.145 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.896 -7.555 -3.552 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.943 -6.377 -4.385 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.713 -7.827 -0.869 1.00 0.00 O ATOM 0 H LEU A 36 -2.834 -5.340 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.646 -6.086 -2.356 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.271 -7.680 -1.241 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.378 -8.254 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.696 -5.713 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.303 -7.055 -4.318 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.271 -7.753 -2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.278 -8.497 -3.946 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.343 -5.879 -5.147 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.323 -7.319 -4.780 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.780 -5.737 -4.106 1.00 0.00 H new TER 496 LEU A 36