USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=13 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 165:sc= -0.121 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.505 K(o=-0.63,f=-1.7!) USER MOD Set 2.1: A 24 THR OG1 : rot 11:sc= 0.656 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.052 K(o=0.6,f=-0.19) USER MOD Single : A 1 THR N :NH3+ 141:sc= 0.138 (180deg=0.0135) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0697 USER MOD Single : A 2 GLN : amide:sc= -0.508 K(o=-0.51,f=-3.2) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.48 X(o=-1.5,f=-1.8) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.069 X(o=-0.069,f=-0.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0173 USER MOD Single : A 23 THR OG1 : rot -59:sc= -0.0714 USER MOD Single : A 29 ASN : amide:sc= -0.209 X(o=-0.21,f=-0.0024) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.016 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.194 1.702 9.053 1.00 0.00 N ATOM 2 CA THR A 1 3.605 2.788 8.330 1.00 0.00 C ATOM 3 C THR A 1 4.098 2.770 6.878 1.00 0.00 C ATOM 4 O THR A 1 5.268 2.457 6.603 1.00 0.00 O ATOM 5 CB THR A 1 3.958 4.112 9.024 1.00 0.00 C ATOM 6 OG1 THR A 1 3.628 3.988 10.415 1.00 0.00 O ATOM 7 CG2 THR A 1 3.164 5.272 8.440 1.00 0.00 C ATOM 0 H1 THR A 1 4.439 2.017 10.013 1.00 0.00 H new ATOM 0 H2 THR A 1 3.517 0.914 9.109 1.00 0.00 H new ATOM 0 H3 THR A 1 5.054 1.385 8.563 1.00 0.00 H new ATOM 0 HA THR A 1 2.520 2.685 8.319 1.00 0.00 H new ATOM 0 HB THR A 1 5.019 4.314 8.879 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.847 4.823 10.879 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.437 6.194 8.953 1.00 0.00 H new ATOM 0 HG22 THR A 1 3.388 5.368 7.377 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.098 5.086 8.571 1.00 0.00 H new ATOM 17 N GLN A 2 3.205 3.048 5.963 1.00 0.00 N ATOM 18 CA GLN A 2 3.501 3.069 4.566 1.00 0.00 C ATOM 19 C GLN A 2 3.652 4.511 4.096 1.00 0.00 C ATOM 20 O GLN A 2 2.778 5.351 4.350 1.00 0.00 O ATOM 21 CB GLN A 2 2.387 2.362 3.792 1.00 0.00 C ATOM 22 CG GLN A 2 2.651 2.229 2.309 1.00 0.00 C ATOM 23 CD GLN A 2 3.947 1.515 2.018 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.982 2.141 1.924 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.904 0.234 1.845 1.00 0.00 N ATOM 0 H GLN A 2 2.233 3.270 6.180 1.00 0.00 H new ATOM 0 HA GLN A 2 4.438 2.543 4.382 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.241 1.368 4.214 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.456 2.910 3.936 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.828 1.687 1.843 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.676 3.220 1.857 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.017 -0.263 1.931 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.757 -0.279 1.622 1.00 0.00 H new ATOM 34 N SER A 3 4.768 4.800 3.460 1.00 0.00 N ATOM 35 CA SER A 3 5.039 6.111 2.930 1.00 0.00 C ATOM 36 C SER A 3 4.151 6.417 1.703 1.00 0.00 C ATOM 37 O SER A 3 3.403 5.542 1.214 1.00 0.00 O ATOM 38 CB SER A 3 6.548 6.271 2.604 1.00 0.00 C ATOM 39 OG SER A 3 7.028 5.483 1.457 1.00 0.00 O ATOM 0 H SER A 3 5.515 4.124 3.298 1.00 0.00 H new ATOM 0 HA SER A 3 4.787 6.845 3.696 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.752 7.324 2.412 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.125 5.990 3.485 1.00 0.00 H new ATOM 0 HG SER A 3 7.985 5.647 1.325 1.00 0.00 H new ATOM 44 N HIS A 4 4.239 7.640 1.199 1.00 0.00 N ATOM 45 CA HIS A 4 3.416 8.072 0.088 1.00 0.00 C ATOM 46 C HIS A 4 3.811 7.289 -1.155 1.00 0.00 C ATOM 47 O HIS A 4 5.001 7.122 -1.431 1.00 0.00 O ATOM 48 CB HIS A 4 3.588 9.589 -0.139 1.00 0.00 C ATOM 49 CG HIS A 4 2.518 10.236 -0.982 1.00 0.00 C ATOM 50 ND1 HIS A 4 2.628 11.498 -1.498 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.279 9.820 -1.305 1.00 0.00 C ATOM 52 CE1 HIS A 4 1.503 11.830 -2.094 1.00 0.00 C ATOM 53 NE2 HIS A 4 0.666 10.823 -1.987 1.00 0.00 N ATOM 0 H HIS A 4 4.879 8.353 1.549 1.00 0.00 H new ATOM 0 HA HIS A 4 2.366 7.882 0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.614 10.085 0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.555 9.762 -0.611 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.848 8.859 -1.065 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.302 12.770 -2.587 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.285 10.798 -2.354 1.00 0.00 H new ATOM 62 N TYR A 5 2.801 6.771 -1.854 1.00 0.00 N ATOM 63 CA TYR A 5 2.949 5.973 -3.079 1.00 0.00 C ATOM 64 C TYR A 5 3.342 4.530 -2.804 1.00 0.00 C ATOM 65 O TYR A 5 3.604 3.761 -3.730 1.00 0.00 O ATOM 66 CB TYR A 5 3.853 6.620 -4.146 1.00 0.00 C ATOM 67 CG TYR A 5 3.247 7.837 -4.800 1.00 0.00 C ATOM 68 CD1 TYR A 5 2.407 7.699 -5.890 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.511 9.116 -4.337 1.00 0.00 C ATOM 70 CE1 TYR A 5 1.844 8.793 -6.500 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.949 10.222 -4.946 1.00 0.00 C ATOM 72 CZ TYR A 5 2.115 10.051 -6.027 1.00 0.00 C ATOM 73 OH TYR A 5 1.541 11.144 -6.635 1.00 0.00 O ATOM 0 H TYR A 5 1.827 6.897 -1.578 1.00 0.00 H new ATOM 0 HA TYR A 5 1.949 5.954 -3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.800 6.900 -3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.079 5.881 -4.914 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.190 6.711 -6.269 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.165 9.250 -3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.190 8.663 -7.350 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.163 11.214 -4.576 1.00 0.00 H new ATOM 0 HH TYR A 5 1.832 11.962 -6.180 1.00 0.00 H new ATOM 83 N GLY A 6 3.340 4.150 -1.561 1.00 0.00 N ATOM 84 CA GLY A 6 3.615 2.782 -1.240 1.00 0.00 C ATOM 85 C GLY A 6 2.344 1.961 -1.234 1.00 0.00 C ATOM 86 O GLY A 6 1.238 2.514 -1.053 1.00 0.00 O ATOM 0 H GLY A 6 3.154 4.758 -0.763 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.316 2.368 -1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.095 2.723 -0.263 1.00 0.00 H new ATOM 90 N GLN A 7 2.478 0.676 -1.472 1.00 0.00 N ATOM 91 CA GLN A 7 1.361 -0.241 -1.421 1.00 0.00 C ATOM 92 C GLN A 7 1.064 -0.559 0.038 1.00 0.00 C ATOM 93 O GLN A 7 1.858 -1.231 0.692 1.00 0.00 O ATOM 94 CB GLN A 7 1.689 -1.535 -2.186 1.00 0.00 C ATOM 95 CG GLN A 7 0.537 -2.531 -2.269 1.00 0.00 C ATOM 96 CD GLN A 7 0.935 -3.840 -2.940 1.00 0.00 C ATOM 97 OE1 GLN A 7 1.818 -3.884 -3.788 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.260 -4.901 -2.599 1.00 0.00 N ATOM 0 H GLN A 7 3.367 0.236 -1.707 1.00 0.00 H new ATOM 0 HA GLN A 7 0.490 0.217 -1.890 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.001 -1.275 -3.197 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.538 -2.021 -1.705 1.00 0.00 H new ATOM 0 HG2 GLN A 7 0.170 -2.740 -1.264 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.287 -2.081 -2.822 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.470 -4.835 -1.890 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.462 -5.798 -3.041 1.00 0.00 H new ATOM 107 N CYS A 8 -0.054 -0.070 0.549 1.00 0.00 N ATOM 108 CA CYS A 8 -0.380 -0.279 1.957 1.00 0.00 C ATOM 109 C CYS A 8 -0.694 -1.741 2.181 1.00 0.00 C ATOM 110 O CYS A 8 -0.260 -2.352 3.141 1.00 0.00 O ATOM 111 CB CYS A 8 -1.576 0.590 2.416 1.00 0.00 C ATOM 112 SG CYS A 8 -3.222 0.041 1.805 1.00 0.00 S ATOM 0 H CYS A 8 -0.744 0.467 0.023 1.00 0.00 H new ATOM 0 HA CYS A 8 0.484 0.021 2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.597 0.605 3.506 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.407 1.615 2.087 1.00 0.00 H new ATOM 117 N GLY A 9 -1.429 -2.308 1.264 1.00 0.00 N ATOM 118 CA GLY A 9 -1.769 -3.656 1.390 1.00 0.00 C ATOM 119 C GLY A 9 -3.063 -3.983 0.745 1.00 0.00 C ATOM 120 O GLY A 9 -4.111 -3.451 1.117 1.00 0.00 O ATOM 0 H GLY A 9 -1.792 -1.841 0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.983 -4.268 0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.819 -3.917 2.447 1.00 0.00 H new ATOM 124 N GLY A 10 -2.982 -4.825 -0.236 1.00 0.00 N ATOM 125 CA GLY A 10 -4.130 -5.342 -0.890 1.00 0.00 C ATOM 126 C GLY A 10 -4.412 -6.690 -0.321 1.00 0.00 C ATOM 127 O GLY A 10 -3.939 -7.002 0.789 1.00 0.00 O ATOM 0 H GLY A 10 -2.099 -5.175 -0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.983 -4.680 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.959 -5.409 -1.964 1.00 0.00 H new ATOM 131 N ILE A 11 -5.162 -7.485 -1.020 1.00 0.00 N ATOM 132 CA ILE A 11 -5.447 -8.845 -0.592 1.00 0.00 C ATOM 133 C ILE A 11 -4.130 -9.630 -0.361 1.00 0.00 C ATOM 134 O ILE A 11 -3.284 -9.726 -1.255 1.00 0.00 O ATOM 135 CB ILE A 11 -6.333 -9.580 -1.637 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.693 -8.880 -1.772 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.517 -11.041 -1.261 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.604 -9.486 -2.820 1.00 0.00 C ATOM 0 H ILE A 11 -5.599 -7.223 -1.903 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.994 -8.795 0.349 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.826 -9.542 -2.601 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.200 -8.907 -0.807 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.526 -7.831 -2.015 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.140 -11.533 -2.008 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.544 -11.531 -1.220 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.998 -11.108 -0.285 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.542 -8.932 -2.850 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.121 -9.435 -3.796 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.805 -10.527 -2.569 1.00 0.00 H new ATOM 150 N GLY A 12 -3.938 -10.104 0.857 1.00 0.00 N ATOM 151 CA GLY A 12 -2.760 -10.889 1.180 1.00 0.00 C ATOM 152 C GLY A 12 -1.628 -10.065 1.762 1.00 0.00 C ATOM 153 O GLY A 12 -0.728 -10.605 2.405 1.00 0.00 O ATOM 0 H GLY A 12 -4.580 -9.960 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.035 -11.668 1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.408 -11.390 0.278 1.00 0.00 H new ATOM 157 N TYR A 13 -1.669 -8.777 1.565 1.00 0.00 N ATOM 158 CA TYR A 13 -0.619 -7.907 2.037 1.00 0.00 C ATOM 159 C TYR A 13 -1.084 -7.261 3.337 1.00 0.00 C ATOM 160 O TYR A 13 -2.058 -6.501 3.350 1.00 0.00 O ATOM 161 CB TYR A 13 -0.322 -6.853 0.963 1.00 0.00 C ATOM 162 CG TYR A 13 0.916 -5.984 1.164 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.077 -5.182 2.283 1.00 0.00 C ATOM 164 CD2 TYR A 13 1.905 -5.947 0.193 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.174 -4.372 2.431 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.013 -5.144 0.331 1.00 0.00 C ATOM 167 CZ TYR A 13 3.149 -4.359 1.453 1.00 0.00 C ATOM 168 OH TYR A 13 4.256 -3.540 1.581 1.00 0.00 O ATOM 0 H TYR A 13 -2.425 -8.299 1.076 1.00 0.00 H new ATOM 0 HA TYR A 13 0.299 -8.463 2.228 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.224 -7.364 0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.188 -6.195 0.886 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.322 -5.195 3.055 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.803 -6.561 -0.690 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.275 -3.748 3.307 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.772 -5.130 -0.437 1.00 0.00 H new ATOM 0 HH TYR A 13 4.841 -3.657 0.804 1.00 0.00 H new ATOM 178 N SER A 14 -0.405 -7.565 4.407 1.00 0.00 N ATOM 179 CA SER A 14 -0.775 -7.082 5.710 1.00 0.00 C ATOM 180 C SER A 14 0.440 -6.504 6.449 1.00 0.00 C ATOM 181 O SER A 14 0.512 -6.530 7.684 1.00 0.00 O ATOM 182 CB SER A 14 -1.408 -8.218 6.487 1.00 0.00 C ATOM 183 OG SER A 14 -2.567 -8.730 5.805 1.00 0.00 O ATOM 0 H SER A 14 0.425 -8.158 4.401 1.00 0.00 H new ATOM 0 HA SER A 14 -1.496 -6.271 5.609 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.681 -9.018 6.625 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.691 -7.870 7.480 1.00 0.00 H new ATOM 0 HG SER A 14 -2.956 -9.463 6.326 1.00 0.00 H new ATOM 189 N GLY A 15 1.381 -5.979 5.682 1.00 0.00 N ATOM 190 CA GLY A 15 2.555 -5.341 6.243 1.00 0.00 C ATOM 191 C GLY A 15 2.280 -3.896 6.616 1.00 0.00 C ATOM 192 O GLY A 15 1.413 -3.641 7.453 1.00 0.00 O ATOM 0 H GLY A 15 1.352 -5.984 4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.881 -5.890 7.126 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.372 -5.382 5.522 1.00 0.00 H new ATOM 196 N PRO A 16 3.024 -2.925 6.052 1.00 0.00 N ATOM 197 CA PRO A 16 2.784 -1.496 6.287 1.00 0.00 C ATOM 198 C PRO A 16 1.447 -1.028 5.685 1.00 0.00 C ATOM 199 O PRO A 16 1.397 -0.454 4.598 1.00 0.00 O ATOM 200 CB PRO A 16 3.967 -0.798 5.597 1.00 0.00 C ATOM 201 CG PRO A 16 4.463 -1.789 4.603 1.00 0.00 C ATOM 202 CD PRO A 16 4.193 -3.144 5.193 1.00 0.00 C ATOM 0 HA PRO A 16 2.715 -1.267 7.350 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.653 0.126 5.112 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.744 -0.534 6.314 1.00 0.00 H new ATOM 0 HG2 PRO A 16 3.952 -1.671 3.647 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.528 -1.652 4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.988 -3.884 4.419 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.047 -3.509 5.764 1.00 0.00 H new ATOM 210 N THR A 17 0.388 -1.316 6.386 1.00 0.00 N ATOM 211 CA THR A 17 -0.956 -1.038 5.956 1.00 0.00 C ATOM 212 C THR A 17 -1.441 0.337 6.398 1.00 0.00 C ATOM 213 O THR A 17 -2.404 0.887 5.830 1.00 0.00 O ATOM 214 CB THR A 17 -1.868 -2.133 6.511 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.537 -2.340 7.901 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.673 -3.435 5.738 1.00 0.00 C ATOM 0 H THR A 17 0.436 -1.765 7.301 1.00 0.00 H new ATOM 0 HA THR A 17 -0.979 -1.030 4.866 1.00 0.00 H new ATOM 0 HB THR A 17 -2.909 -1.827 6.409 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.114 -3.039 8.274 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.330 -4.203 6.147 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.913 -3.274 4.687 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.636 -3.759 5.827 1.00 0.00 H new ATOM 224 N VAL A 18 -0.801 0.893 7.398 1.00 0.00 N ATOM 225 CA VAL A 18 -1.160 2.200 7.886 1.00 0.00 C ATOM 226 C VAL A 18 -0.384 3.229 7.097 1.00 0.00 C ATOM 227 O VAL A 18 0.836 3.258 7.157 1.00 0.00 O ATOM 228 CB VAL A 18 -0.847 2.360 9.402 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.261 3.740 9.909 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.524 1.262 10.212 1.00 0.00 C ATOM 0 H VAL A 18 -0.023 0.456 7.892 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.234 2.338 7.760 1.00 0.00 H new ATOM 0 HB VAL A 18 0.231 2.266 9.532 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.030 3.822 10.971 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.717 4.508 9.359 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.332 3.876 9.759 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.292 1.394 11.269 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.603 1.317 10.068 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.162 0.289 9.879 1.00 0.00 H new ATOM 240 N CYS A 19 -1.069 4.032 6.345 1.00 0.00 N ATOM 241 CA CYS A 19 -0.428 5.038 5.535 1.00 0.00 C ATOM 242 C CYS A 19 -0.005 6.209 6.396 1.00 0.00 C ATOM 243 O CYS A 19 -0.628 6.479 7.442 1.00 0.00 O ATOM 244 CB CYS A 19 -1.373 5.512 4.433 1.00 0.00 C ATOM 245 SG CYS A 19 -1.989 4.184 3.355 1.00 0.00 S ATOM 0 H CYS A 19 -2.086 4.015 6.270 1.00 0.00 H new ATOM 0 HA CYS A 19 0.458 4.602 5.073 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.224 6.016 4.892 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.857 6.251 3.821 1.00 0.00 H new ATOM 250 N ALA A 20 1.075 6.860 5.995 1.00 0.00 N ATOM 251 CA ALA A 20 1.570 8.036 6.673 1.00 0.00 C ATOM 252 C ALA A 20 0.494 9.109 6.703 1.00 0.00 C ATOM 253 O ALA A 20 -0.289 9.243 5.739 1.00 0.00 O ATOM 254 CB ALA A 20 2.826 8.551 5.988 1.00 0.00 C ATOM 0 H ALA A 20 1.632 6.583 5.186 1.00 0.00 H new ATOM 0 HA ALA A 20 1.826 7.773 7.699 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.188 9.437 6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.595 7.779 6.009 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.597 8.807 4.953 1.00 0.00 H new ATOM 260 N SER A 21 0.435 9.828 7.798 1.00 0.00 N ATOM 261 CA SER A 21 -0.544 10.866 8.020 1.00 0.00 C ATOM 262 C SER A 21 -0.529 11.878 6.870 1.00 0.00 C ATOM 263 O SER A 21 0.489 12.531 6.613 1.00 0.00 O ATOM 264 CB SER A 21 -0.226 11.536 9.345 1.00 0.00 C ATOM 265 OG SER A 21 -0.065 10.543 10.361 1.00 0.00 O ATOM 0 H SER A 21 1.081 9.705 8.578 1.00 0.00 H new ATOM 0 HA SER A 21 -1.546 10.438 8.056 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.684 12.128 9.255 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.027 12.223 9.618 1.00 0.00 H new ATOM 0 HG SER A 21 0.142 10.978 11.214 1.00 0.00 H new ATOM 271 N GLY A 22 -1.636 11.951 6.164 1.00 0.00 N ATOM 272 CA GLY A 22 -1.745 12.822 5.034 1.00 0.00 C ATOM 273 C GLY A 22 -2.061 12.041 3.784 1.00 0.00 C ATOM 274 O GLY A 22 -2.625 12.570 2.828 1.00 0.00 O ATOM 0 H GLY A 22 -2.477 11.408 6.362 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.526 13.561 5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.812 13.369 4.900 1.00 0.00 H new ATOM 278 N THR A 23 -1.719 10.770 3.792 1.00 0.00 N ATOM 279 CA THR A 23 -1.952 9.924 2.647 1.00 0.00 C ATOM 280 C THR A 23 -3.058 8.931 2.954 1.00 0.00 C ATOM 281 O THR A 23 -3.280 8.576 4.126 1.00 0.00 O ATOM 282 CB THR A 23 -0.662 9.172 2.220 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.239 8.269 3.248 1.00 0.00 O ATOM 284 CG2 THR A 23 0.456 10.158 1.964 1.00 0.00 C ATOM 0 H THR A 23 -1.277 10.301 4.583 1.00 0.00 H new ATOM 0 HA THR A 23 -2.256 10.560 1.816 1.00 0.00 H new ATOM 0 HB THR A 23 -0.887 8.614 1.311 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.077 8.768 4.076 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.355 9.619 1.665 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.162 10.843 1.168 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.657 10.724 2.874 1.00 0.00 H new ATOM 292 N THR A 24 -3.760 8.514 1.941 1.00 0.00 N ATOM 293 CA THR A 24 -4.839 7.575 2.075 1.00 0.00 C ATOM 294 C THR A 24 -4.682 6.441 1.081 1.00 0.00 C ATOM 295 O THR A 24 -4.429 6.682 -0.093 1.00 0.00 O ATOM 296 CB THR A 24 -6.179 8.287 1.872 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.067 9.246 0.793 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.626 8.981 3.151 1.00 0.00 C ATOM 0 H THR A 24 -3.597 8.821 0.982 1.00 0.00 H new ATOM 0 HA THR A 24 -4.815 7.153 3.080 1.00 0.00 H new ATOM 0 HB THR A 24 -6.931 7.542 1.612 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.218 9.111 0.322 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.580 9.479 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.739 8.243 3.945 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.879 9.719 3.445 1.00 0.00 H new ATOM 306 N CYS A 25 -4.799 5.227 1.541 1.00 0.00 N ATOM 307 CA CYS A 25 -4.612 4.083 0.689 1.00 0.00 C ATOM 308 C CYS A 25 -5.794 3.904 -0.225 1.00 0.00 C ATOM 309 O CYS A 25 -6.917 3.665 0.216 1.00 0.00 O ATOM 310 CB CYS A 25 -4.358 2.815 1.491 1.00 0.00 C ATOM 311 SG CYS A 25 -3.788 1.434 0.466 1.00 0.00 S ATOM 0 H CYS A 25 -5.025 5.002 2.510 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.725 4.269 0.083 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.614 3.021 2.260 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.275 2.526 2.004 1.00 0.00 H new ATOM 316 N GLN A 26 -5.548 4.078 -1.488 1.00 0.00 N ATOM 317 CA GLN A 26 -6.537 3.921 -2.485 1.00 0.00 C ATOM 318 C GLN A 26 -6.416 2.539 -3.069 1.00 0.00 C ATOM 319 O GLN A 26 -5.341 2.148 -3.569 1.00 0.00 O ATOM 320 CB GLN A 26 -6.357 4.988 -3.561 1.00 0.00 C ATOM 321 CG GLN A 26 -6.389 6.401 -3.001 1.00 0.00 C ATOM 322 CD GLN A 26 -7.696 6.728 -2.307 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.763 6.207 -2.670 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.635 7.566 -1.312 1.00 0.00 N ATOM 0 H GLN A 26 -4.631 4.339 -1.852 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.532 4.040 -2.056 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.408 4.826 -4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.143 4.880 -4.308 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.567 6.526 -2.296 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.225 7.112 -3.811 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.740 7.974 -1.043 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.483 7.815 -0.802 1.00 0.00 H new ATOM 333 N VAL A 27 -7.475 1.790 -2.974 1.00 0.00 N ATOM 334 CA VAL A 27 -7.516 0.454 -3.496 1.00 0.00 C ATOM 335 C VAL A 27 -7.725 0.538 -4.998 1.00 0.00 C ATOM 336 O VAL A 27 -8.840 0.717 -5.473 1.00 0.00 O ATOM 337 CB VAL A 27 -8.646 -0.380 -2.838 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.615 -1.822 -3.313 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.544 -0.313 -1.320 1.00 0.00 C ATOM 0 H VAL A 27 -8.342 2.091 -2.529 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.576 -0.049 -3.271 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.600 0.050 -3.142 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.419 -2.380 -2.834 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.747 -1.852 -4.395 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.656 -2.270 -3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.345 -0.904 -0.875 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.580 -0.711 -1.002 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.634 0.723 -0.995 1.00 0.00 H new ATOM 349 N LEU A 28 -6.633 0.496 -5.719 1.00 0.00 N ATOM 350 CA LEU A 28 -6.635 0.638 -7.167 1.00 0.00 C ATOM 351 C LEU A 28 -6.981 -0.683 -7.814 1.00 0.00 C ATOM 352 O LEU A 28 -7.602 -0.742 -8.873 1.00 0.00 O ATOM 353 CB LEU A 28 -5.239 1.087 -7.626 1.00 0.00 C ATOM 354 CG LEU A 28 -4.695 2.371 -6.979 1.00 0.00 C ATOM 355 CD1 LEU A 28 -3.281 2.638 -7.430 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.562 3.550 -7.319 1.00 0.00 C ATOM 0 H LEU A 28 -5.704 0.361 -5.320 1.00 0.00 H new ATOM 0 HA LEU A 28 -7.378 1.380 -7.460 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.536 0.278 -7.427 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.263 1.231 -8.706 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.703 2.227 -5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.916 3.551 -6.960 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.643 1.802 -7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.261 2.754 -8.514 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.157 4.447 -6.850 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.585 3.685 -8.400 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.574 3.375 -6.954 1.00 0.00 H new ATOM 368 N ASN A 29 -6.564 -1.736 -7.172 1.00 0.00 N ATOM 369 CA ASN A 29 -6.760 -3.084 -7.636 1.00 0.00 C ATOM 370 C ASN A 29 -6.985 -3.944 -6.417 1.00 0.00 C ATOM 371 O ASN A 29 -6.733 -3.474 -5.314 1.00 0.00 O ATOM 372 CB ASN A 29 -5.512 -3.595 -8.373 1.00 0.00 C ATOM 373 CG ASN A 29 -5.193 -2.888 -9.667 1.00 0.00 C ATOM 374 OD1 ASN A 29 -5.672 -3.283 -10.726 1.00 0.00 O ATOM 375 ND2 ASN A 29 -4.367 -1.878 -9.605 1.00 0.00 N ATOM 0 H ASN A 29 -6.063 -1.681 -6.285 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.605 -3.120 -8.324 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.654 -3.504 -7.707 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.642 -4.657 -8.581 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -4.098 -1.386 -10.457 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.991 -1.581 -8.704 1.00 0.00 H new ATOM 382 N PRO A 30 -7.458 -5.200 -6.566 1.00 0.00 N ATOM 383 CA PRO A 30 -7.669 -6.108 -5.425 1.00 0.00 C ATOM 384 C PRO A 30 -6.405 -6.313 -4.569 1.00 0.00 C ATOM 385 O PRO A 30 -6.474 -6.339 -3.336 1.00 0.00 O ATOM 386 CB PRO A 30 -8.084 -7.421 -6.090 1.00 0.00 C ATOM 387 CG PRO A 30 -8.709 -6.999 -7.369 1.00 0.00 C ATOM 388 CD PRO A 30 -7.891 -5.836 -7.840 1.00 0.00 C ATOM 0 HA PRO A 30 -8.406 -5.708 -4.729 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.225 -8.070 -6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.785 -7.978 -5.469 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.699 -7.809 -8.098 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.751 -6.714 -7.223 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -7.040 -6.157 -8.441 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.476 -5.152 -8.455 1.00 0.00 H new ATOM 396 N TYR A 31 -5.256 -6.450 -5.201 1.00 0.00 N ATOM 397 CA TYR A 31 -4.047 -6.664 -4.433 1.00 0.00 C ATOM 398 C TYR A 31 -3.214 -5.383 -4.375 1.00 0.00 C ATOM 399 O TYR A 31 -2.478 -5.155 -3.423 1.00 0.00 O ATOM 400 CB TYR A 31 -3.212 -7.800 -5.060 1.00 0.00 C ATOM 401 CG TYR A 31 -3.925 -9.141 -5.143 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.857 -9.405 -6.143 1.00 0.00 C ATOM 403 CD2 TYR A 31 -3.661 -10.138 -4.227 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.504 -10.621 -6.211 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.300 -11.354 -4.288 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.219 -11.590 -5.278 1.00 0.00 C ATOM 407 OH TYR A 31 -5.863 -12.803 -5.331 1.00 0.00 O ATOM 0 H TYR A 31 -5.134 -6.418 -6.213 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.330 -6.945 -3.419 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.912 -7.500 -6.064 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.299 -7.925 -4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.077 -8.645 -6.878 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.937 -9.960 -3.445 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.228 -10.810 -6.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.079 -12.120 -3.559 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.546 -13.374 -4.601 1.00 0.00 H new ATOM 417 N TYR A 32 -3.354 -4.526 -5.362 1.00 0.00 N ATOM 418 CA TYR A 32 -2.608 -3.289 -5.348 1.00 0.00 C ATOM 419 C TYR A 32 -3.425 -2.148 -4.740 1.00 0.00 C ATOM 420 O TYR A 32 -4.439 -1.718 -5.295 1.00 0.00 O ATOM 421 CB TYR A 32 -2.088 -2.927 -6.748 1.00 0.00 C ATOM 422 CG TYR A 32 -1.091 -1.784 -6.754 1.00 0.00 C ATOM 423 CD1 TYR A 32 0.189 -1.961 -6.239 1.00 0.00 C ATOM 424 CD2 TYR A 32 -1.415 -0.540 -7.285 1.00 0.00 C ATOM 425 CE1 TYR A 32 1.113 -0.937 -6.248 1.00 0.00 C ATOM 426 CE2 TYR A 32 -0.492 0.496 -7.297 1.00 0.00 C ATOM 427 CZ TYR A 32 0.773 0.287 -6.777 1.00 0.00 C ATOM 428 OH TYR A 32 1.706 1.304 -6.797 1.00 0.00 O ATOM 0 H TYR A 32 -3.964 -4.658 -6.168 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.738 -3.442 -4.709 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.621 -3.807 -7.191 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.934 -2.662 -7.382 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.465 -2.919 -5.824 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.401 -0.378 -7.695 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.101 -1.095 -5.841 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.759 1.458 -7.709 1.00 0.00 H new ATOM 0 HH TYR A 32 1.406 2.012 -7.405 1.00 0.00 H new ATOM 438 N SER A 33 -2.982 -1.661 -3.630 1.00 0.00 N ATOM 439 CA SER A 33 -3.596 -0.540 -2.968 1.00 0.00 C ATOM 440 C SER A 33 -2.471 0.422 -2.589 1.00 0.00 C ATOM 441 O SER A 33 -1.512 0.006 -1.965 1.00 0.00 O ATOM 442 CB SER A 33 -4.364 -1.037 -1.734 1.00 0.00 C ATOM 443 OG SER A 33 -5.325 -2.035 -2.097 1.00 0.00 O ATOM 0 H SER A 33 -2.167 -2.032 -3.141 1.00 0.00 H new ATOM 0 HA SER A 33 -4.314 -0.028 -3.609 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.664 -1.448 -1.007 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.868 -0.199 -1.253 1.00 0.00 H new ATOM 0 HG SER A 33 -5.801 -2.338 -1.296 1.00 0.00 H new ATOM 449 N GLN A 34 -2.574 1.670 -2.985 1.00 0.00 N ATOM 450 CA GLN A 34 -1.476 2.620 -2.815 1.00 0.00 C ATOM 451 C GLN A 34 -1.881 3.838 -1.984 1.00 0.00 C ATOM 452 O GLN A 34 -2.945 4.407 -2.193 1.00 0.00 O ATOM 453 CB GLN A 34 -0.944 3.029 -4.204 1.00 0.00 C ATOM 454 CG GLN A 34 0.000 4.219 -4.214 1.00 0.00 C ATOM 455 CD GLN A 34 0.602 4.468 -5.582 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.036 5.160 -6.407 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.785 3.970 -5.802 1.00 0.00 N ATOM 0 H GLN A 34 -3.405 2.061 -3.429 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.680 2.131 -2.253 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.429 2.175 -4.644 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.794 3.255 -4.848 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.539 5.109 -3.890 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.800 4.051 -3.493 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.236 3.393 -5.092 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.261 4.157 -6.685 1.00 0.00 H new ATOM 466 N CYS A 35 -1.032 4.210 -1.035 1.00 0.00 N ATOM 467 CA CYS A 35 -1.264 5.378 -0.193 1.00 0.00 C ATOM 468 C CYS A 35 -1.035 6.652 -0.979 1.00 0.00 C ATOM 469 O CYS A 35 0.106 6.999 -1.313 1.00 0.00 O ATOM 470 CB CYS A 35 -0.364 5.362 1.042 1.00 0.00 C ATOM 471 SG CYS A 35 -0.481 3.837 2.033 1.00 0.00 S ATOM 0 H CYS A 35 -0.166 3.713 -0.827 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.301 5.343 0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.670 5.498 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.618 6.213 1.674 1.00 0.00 H new ATOM 476 N LEU A 36 -2.104 7.315 -1.281 1.00 0.00 N ATOM 477 CA LEU A 36 -2.106 8.530 -2.017 1.00 0.00 C ATOM 478 C LEU A 36 -2.563 9.629 -1.107 1.00 0.00 C ATOM 479 O LEU A 36 -3.678 9.525 -0.556 1.00 0.00 O ATOM 480 CB LEU A 36 -3.006 8.415 -3.253 1.00 0.00 C ATOM 481 CG LEU A 36 -2.551 7.400 -4.307 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.545 7.321 -5.451 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.178 7.770 -4.830 1.00 0.00 C ATOM 484 OXT LEU A 36 -1.814 10.586 -0.921 1.00 0.00 O ATOM 0 H LEU A 36 -3.038 7.008 -1.008 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.101 8.752 -2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.011 8.147 -2.926 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.075 9.396 -3.724 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.499 6.419 -3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.198 6.594 -6.185 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.518 7.014 -5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.634 8.299 -5.924 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.865 7.042 -5.578 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.216 8.761 -5.282 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.464 7.774 -4.007 1.00 0.00 H new