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 -51:sc= 0.727 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.446 K(o=0.28,f=-8.1!) USER MOD Set 2.1: A 2 GLN : amide:sc= -0.95 K(o=-0.14,f=-6.3!) USER MOD Set 2.2: A 13 TYR OH : rot 126:sc= 0.812 USER MOD Set 3.1: A 4 HIS :FLIP no HD1:sc= -7.27! C(o=-8.5!,f=-7.3!) USER MOD Set 3.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -111:sc= 0.79 (180deg=0.000265) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.276 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0881 USER MOD Single : A 7 GLN : amide:sc= 0.275 K(o=0.28,f=-1.2!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 72:sc= 0.369 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 45:sc= -0.28! USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc=-0.00628 X(o=-0.0063,f=-0.12) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.05 F(o=-4.8!,f=-4.1) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0517 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.944 7.570 0.846 1.00 0.00 N ATOM 2 CA THR A 1 -7.759 6.111 1.088 1.00 0.00 C ATOM 3 C THR A 1 -7.178 5.455 -0.160 1.00 0.00 C ATOM 4 O THR A 1 -7.384 5.918 -1.263 1.00 0.00 O ATOM 5 CB THR A 1 -9.090 5.448 1.413 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.042 6.509 1.411 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.104 4.890 2.832 1.00 0.00 C ATOM 0 H1 THR A 1 -7.267 8.107 1.426 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.780 7.779 -0.160 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.914 7.844 1.103 1.00 0.00 H new ATOM 0 HA THR A 1 -7.080 5.987 1.932 1.00 0.00 H new ATOM 0 HB THR A 1 -9.285 4.643 0.705 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.931 6.151 1.613 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.069 4.424 3.030 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.314 4.147 2.939 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.939 5.700 3.543 1.00 0.00 H new ATOM 17 N GLN A 2 -6.459 4.385 0.038 1.00 0.00 N ATOM 18 CA GLN A 2 -5.869 3.685 -1.132 1.00 0.00 C ATOM 19 C GLN A 2 -6.851 2.643 -1.660 1.00 0.00 C ATOM 20 O GLN A 2 -7.559 2.013 -0.899 1.00 0.00 O ATOM 21 CB GLN A 2 -4.569 2.979 -0.696 1.00 0.00 C ATOM 22 CG GLN A 2 -3.353 3.622 -1.385 1.00 0.00 C ATOM 23 CD GLN A 2 -3.029 4.952 -0.698 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.580 4.986 0.431 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.239 6.069 -1.341 1.00 0.00 N ATOM 0 H GLN A 2 -6.257 3.971 0.948 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.655 4.410 -1.917 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.458 3.043 0.386 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.620 1.920 -0.949 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.494 2.953 -1.332 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.564 3.787 -2.442 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.616 6.049 -2.289 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.026 6.962 -0.896 1.00 0.00 H new ATOM 34 N SER A 3 -6.871 2.478 -2.951 1.00 0.00 N ATOM 35 CA SER A 3 -7.803 1.482 -3.546 1.00 0.00 C ATOM 36 C SER A 3 -7.078 0.156 -3.781 1.00 0.00 C ATOM 37 O SER A 3 -5.962 -0.029 -3.333 1.00 0.00 O ATOM 38 CB SER A 3 -8.316 2.021 -4.874 1.00 0.00 C ATOM 39 OG SER A 3 -7.517 3.170 -5.115 1.00 0.00 O ATOM 0 H SER A 3 -6.287 2.985 -3.616 1.00 0.00 H new ATOM 0 HA SER A 3 -8.635 1.312 -2.863 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.207 1.286 -5.671 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.374 2.276 -4.818 1.00 0.00 H new ATOM 0 HG SER A 3 -7.784 3.582 -5.963 1.00 0.00 H new ATOM 45 N HIS A 4 -7.723 -0.745 -4.472 1.00 0.00 N ATOM 46 CA HIS A 4 -7.066 -2.052 -4.738 1.00 0.00 C ATOM 47 C HIS A 4 -5.785 -1.797 -5.547 1.00 0.00 C ATOM 48 O HIS A 4 -5.793 -1.017 -6.473 1.00 0.00 O ATOM 49 CB HIS A 4 -8.042 -2.944 -5.524 1.00 0.00 C ATOM 50 CG HIS A 4 -7.485 -4.373 -5.652 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.412 -4.976 -5.017 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.984 -5.271 -6.373 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.325 -6.269 -5.416 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.346 -6.364 -6.261 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.661 -0.634 -4.857 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.803 -2.556 -3.808 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.008 -2.968 -5.020 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.210 -2.523 -6.515 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.846 -5.132 -7.008 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.611 -7.025 -5.123 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.590 -7.218 -6.763 1.00 0.00 H new ATOM 62 N TYR A 5 -4.713 -2.448 -5.153 1.00 0.00 N ATOM 63 CA TYR A 5 -3.386 -2.250 -5.841 1.00 0.00 C ATOM 64 C TYR A 5 -2.854 -0.857 -5.517 1.00 0.00 C ATOM 65 O TYR A 5 -2.064 -0.301 -6.255 1.00 0.00 O ATOM 66 CB TYR A 5 -3.500 -2.400 -7.371 1.00 0.00 C ATOM 67 CG TYR A 5 -4.138 -3.735 -7.736 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.383 -4.886 -7.713 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.466 -3.810 -8.096 1.00 0.00 C ATOM 70 CE1 TYR A 5 -3.943 -6.099 -8.046 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.028 -5.025 -8.431 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.269 -6.179 -8.408 1.00 0.00 C ATOM 73 OH TYR A 5 -5.830 -7.393 -8.747 1.00 0.00 O ATOM 0 H TYR A 5 -4.697 -3.113 -4.380 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.705 -3.019 -5.477 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.096 -1.583 -7.778 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.511 -2.329 -7.823 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.342 -4.837 -7.431 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.069 -2.914 -8.116 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.338 -6.993 -8.023 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.069 -5.074 -8.713 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.775 -7.265 -8.975 1.00 0.00 H new ATOM 83 N GLY A 6 -3.302 -0.320 -4.412 1.00 0.00 N ATOM 84 CA GLY A 6 -2.837 1.026 -4.014 1.00 0.00 C ATOM 85 C GLY A 6 -1.568 0.931 -3.156 1.00 0.00 C ATOM 86 O GLY A 6 -1.330 -0.065 -2.502 1.00 0.00 O ATOM 0 H GLY A 6 -3.967 -0.759 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.637 1.624 -4.903 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.622 1.537 -3.456 1.00 0.00 H new ATOM 90 N GLN A 7 -0.781 1.968 -3.182 1.00 0.00 N ATOM 91 CA GLN A 7 0.471 1.952 -2.377 1.00 0.00 C ATOM 92 C GLN A 7 0.221 2.513 -0.980 1.00 0.00 C ATOM 93 O GLN A 7 -0.025 3.691 -0.820 1.00 0.00 O ATOM 94 CB GLN A 7 1.519 2.808 -3.066 1.00 0.00 C ATOM 95 CG GLN A 7 2.846 2.577 -2.363 1.00 0.00 C ATOM 96 CD GLN A 7 3.946 3.332 -3.082 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.732 3.961 -4.099 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.137 3.287 -2.584 1.00 0.00 N ATOM 0 H GLN A 7 -0.947 2.819 -3.720 1.00 0.00 H new ATOM 0 HA GLN A 7 0.815 0.921 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.595 2.543 -4.121 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.241 3.861 -3.021 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.782 2.909 -1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.077 1.512 -2.343 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.313 2.758 -1.730 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.901 3.781 -3.045 1.00 0.00 H new ATOM 107 N CYS A 8 0.289 1.657 0.004 1.00 0.00 N ATOM 108 CA CYS A 8 0.068 2.119 1.381 1.00 0.00 C ATOM 109 C CYS A 8 1.397 2.367 2.083 1.00 0.00 C ATOM 110 O CYS A 8 1.449 3.089 3.059 1.00 0.00 O ATOM 111 CB CYS A 8 -0.688 1.041 2.135 1.00 0.00 C ATOM 112 SG CYS A 8 -0.192 -0.677 1.864 1.00 0.00 S ATOM 0 H CYS A 8 0.488 0.662 -0.098 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.498 3.050 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.599 1.252 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.744 1.130 1.879 1.00 0.00 H new ATOM 117 N GLY A 9 2.454 1.763 1.587 1.00 0.00 N ATOM 118 CA GLY A 9 3.767 1.982 2.264 1.00 0.00 C ATOM 119 C GLY A 9 4.952 1.853 1.302 1.00 0.00 C ATOM 120 O GLY A 9 4.817 2.026 0.107 1.00 0.00 O ATOM 0 H GLY A 9 2.465 1.150 0.772 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.777 2.973 2.717 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.880 1.260 3.073 1.00 0.00 H new ATOM 124 N GLY A 10 6.096 1.551 1.863 1.00 0.00 N ATOM 125 CA GLY A 10 7.311 1.412 1.028 1.00 0.00 C ATOM 126 C GLY A 10 8.128 2.712 1.046 1.00 0.00 C ATOM 127 O GLY A 10 7.591 3.783 0.846 1.00 0.00 O ATOM 0 H GLY A 10 6.234 1.396 2.862 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.921 0.587 1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.029 1.167 0.004 1.00 0.00 H new ATOM 131 N ILE A 11 9.404 2.591 1.287 1.00 0.00 N ATOM 132 CA ILE A 11 10.254 3.814 1.318 1.00 0.00 C ATOM 133 C ILE A 11 9.935 4.688 0.106 1.00 0.00 C ATOM 134 O ILE A 11 9.628 4.194 -0.960 1.00 0.00 O ATOM 135 CB ILE A 11 11.731 3.398 1.303 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.972 2.421 2.451 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.634 4.624 1.502 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.445 2.047 2.472 1.00 0.00 C ATOM 0 H ILE A 11 9.890 1.711 1.462 1.00 0.00 H new ATOM 0 HA ILE A 11 10.053 4.386 2.224 1.00 0.00 H new ATOM 0 HB ILE A 11 11.964 2.936 0.344 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.684 2.874 3.400 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.358 1.530 2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.678 4.313 1.489 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.459 5.339 0.698 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.407 5.092 2.460 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.632 1.349 3.288 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.715 1.579 1.525 1.00 0.00 H new ATOM 0 HD13 ILE A 11 14.046 2.944 2.618 1.00 0.00 H new ATOM 150 N GLY A 12 10.015 5.963 0.299 1.00 0.00 N ATOM 151 CA GLY A 12 9.698 6.893 -0.812 1.00 0.00 C ATOM 152 C GLY A 12 8.177 7.126 -0.928 1.00 0.00 C ATOM 153 O GLY A 12 7.712 7.717 -1.884 1.00 0.00 O ATOM 0 H GLY A 12 10.286 6.406 1.177 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.203 7.845 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.079 6.487 -1.749 1.00 0.00 H new ATOM 157 N TYR A 13 7.441 6.653 0.053 1.00 0.00 N ATOM 158 CA TYR A 13 5.951 6.834 0.027 1.00 0.00 C ATOM 159 C TYR A 13 5.514 7.813 1.119 1.00 0.00 C ATOM 160 O TYR A 13 5.836 7.632 2.276 1.00 0.00 O ATOM 161 CB TYR A 13 5.283 5.476 0.277 1.00 0.00 C ATOM 162 CG TYR A 13 3.757 5.648 0.288 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.073 5.925 -0.879 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.040 5.526 1.468 1.00 0.00 C ATOM 165 CE1 TYR A 13 1.704 6.074 -0.870 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.674 5.677 1.472 1.00 0.00 C ATOM 167 CZ TYR A 13 0.993 5.951 0.305 1.00 0.00 C ATOM 168 OH TYR A 13 -0.379 6.101 0.313 1.00 0.00 O ATOM 0 H TYR A 13 7.804 6.153 0.865 1.00 0.00 H new ATOM 0 HA TYR A 13 5.656 7.232 -0.944 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.574 4.768 -0.499 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.620 5.063 1.228 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.616 6.026 -1.807 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.558 5.311 2.391 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.183 6.289 -1.791 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.128 5.580 2.399 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.792 5.314 0.726 1.00 0.00 H new ATOM 178 N SER A 14 4.783 8.829 0.723 1.00 0.00 N ATOM 179 CA SER A 14 4.308 9.839 1.721 1.00 0.00 C ATOM 180 C SER A 14 2.777 9.905 1.734 1.00 0.00 C ATOM 181 O SER A 14 2.197 10.794 2.324 1.00 0.00 O ATOM 182 CB SER A 14 4.868 11.213 1.342 1.00 0.00 C ATOM 183 OG SER A 14 4.613 11.322 -0.051 1.00 0.00 O ATOM 0 H SER A 14 4.497 9.001 -0.241 1.00 0.00 H new ATOM 0 HA SER A 14 4.654 9.548 2.713 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.377 12.011 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.934 11.282 1.558 1.00 0.00 H new ATOM 0 HG SER A 14 4.943 12.185 -0.377 1.00 0.00 H new ATOM 189 N GLY A 15 2.155 8.960 1.081 1.00 0.00 N ATOM 190 CA GLY A 15 0.671 8.950 1.055 1.00 0.00 C ATOM 191 C GLY A 15 0.113 8.230 2.299 1.00 0.00 C ATOM 192 O GLY A 15 0.857 7.820 3.167 1.00 0.00 O ATOM 0 H GLY A 15 2.609 8.203 0.570 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.295 9.973 1.021 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.321 8.451 0.151 1.00 0.00 H new ATOM 196 N PRO A 16 -1.197 8.092 2.353 1.00 0.00 N ATOM 197 CA PRO A 16 -1.851 7.427 3.479 1.00 0.00 C ATOM 198 C PRO A 16 -1.550 5.932 3.470 1.00 0.00 C ATOM 199 O PRO A 16 -1.178 5.385 2.453 1.00 0.00 O ATOM 200 CB PRO A 16 -3.353 7.656 3.264 1.00 0.00 C ATOM 201 CG PRO A 16 -3.520 8.314 1.865 1.00 0.00 C ATOM 202 CD PRO A 16 -2.106 8.588 1.312 1.00 0.00 C ATOM 0 HA PRO A 16 -1.503 7.819 4.434 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.897 6.713 3.313 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.760 8.300 4.044 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -4.073 7.656 1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.088 9.241 1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.944 8.072 0.366 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.953 9.651 1.126 1.00 0.00 H new ATOM 210 N THR A 17 -1.744 5.302 4.598 1.00 0.00 N ATOM 211 CA THR A 17 -1.452 3.839 4.689 1.00 0.00 C ATOM 212 C THR A 17 -2.707 3.050 5.080 1.00 0.00 C ATOM 213 O THR A 17 -2.634 2.101 5.838 1.00 0.00 O ATOM 214 CB THR A 17 -0.358 3.622 5.739 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.003 3.840 6.990 1.00 0.00 O ATOM 216 CG2 THR A 17 0.727 4.698 5.645 1.00 0.00 C ATOM 0 H THR A 17 -2.090 5.732 5.456 1.00 0.00 H new ATOM 0 HA THR A 17 -1.120 3.482 3.714 1.00 0.00 H new ATOM 0 HB THR A 17 0.094 2.639 5.609 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.604 3.090 7.183 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.488 4.515 6.404 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.185 4.667 4.657 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.281 5.679 5.808 1.00 0.00 H new ATOM 224 N VAL A 18 -3.832 3.468 4.555 1.00 0.00 N ATOM 225 CA VAL A 18 -5.109 2.754 4.851 1.00 0.00 C ATOM 226 C VAL A 18 -5.717 2.238 3.543 1.00 0.00 C ATOM 227 O VAL A 18 -6.169 3.012 2.723 1.00 0.00 O ATOM 228 CB VAL A 18 -6.092 3.727 5.510 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.303 2.944 6.038 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.397 4.438 6.678 1.00 0.00 C ATOM 0 H VAL A 18 -3.920 4.273 3.935 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.912 1.917 5.521 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.423 4.465 4.779 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.005 3.633 6.508 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.795 2.433 5.210 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.970 2.209 6.771 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.094 5.131 7.149 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.069 3.700 7.410 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.533 4.989 6.306 1.00 0.00 H new ATOM 240 N CYS A 19 -5.719 0.944 3.374 1.00 0.00 N ATOM 241 CA CYS A 19 -6.290 0.382 2.118 1.00 0.00 C ATOM 242 C CYS A 19 -7.818 0.447 2.160 1.00 0.00 C ATOM 243 O CYS A 19 -8.410 0.518 3.219 1.00 0.00 O ATOM 244 CB CYS A 19 -5.865 -1.067 1.961 1.00 0.00 C ATOM 245 SG CYS A 19 -4.151 -1.524 2.376 1.00 0.00 S ATOM 0 H CYS A 19 -5.356 0.261 4.039 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.922 0.969 1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.528 -1.675 2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.042 -1.353 0.924 1.00 0.00 H new ATOM 250 N ALA A 20 -8.428 0.423 1.008 1.00 0.00 N ATOM 251 CA ALA A 20 -9.913 0.471 0.969 1.00 0.00 C ATOM 252 C ALA A 20 -10.488 -0.866 1.438 1.00 0.00 C ATOM 253 O ALA A 20 -9.875 -1.898 1.263 1.00 0.00 O ATOM 254 CB ALA A 20 -10.366 0.746 -0.470 1.00 0.00 C ATOM 0 H ALA A 20 -7.966 0.373 0.100 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.270 1.263 1.628 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.455 0.783 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.959 1.700 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.007 -0.050 -1.123 1.00 0.00 H new ATOM 260 N SER A 21 -11.652 -0.824 2.027 1.00 0.00 N ATOM 261 CA SER A 21 -12.268 -2.092 2.515 1.00 0.00 C ATOM 262 C SER A 21 -12.137 -3.197 1.464 1.00 0.00 C ATOM 263 O SER A 21 -12.241 -2.949 0.279 1.00 0.00 O ATOM 264 CB SER A 21 -13.743 -1.852 2.804 1.00 0.00 C ATOM 265 OG SER A 21 -13.756 -1.318 4.118 1.00 0.00 O ATOM 0 H SER A 21 -12.198 0.022 2.190 1.00 0.00 H new ATOM 0 HA SER A 21 -11.750 -2.406 3.421 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.182 -1.158 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.317 -2.777 2.744 1.00 0.00 H new ATOM 0 HG SER A 21 -14.680 -1.131 4.386 1.00 0.00 H new ATOM 271 N GLY A 22 -11.909 -4.397 1.928 1.00 0.00 N ATOM 272 CA GLY A 22 -11.772 -5.531 0.984 1.00 0.00 C ATOM 273 C GLY A 22 -10.298 -5.872 0.731 1.00 0.00 C ATOM 274 O GLY A 22 -9.974 -6.987 0.373 1.00 0.00 O ATOM 0 H GLY A 22 -11.813 -4.635 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.286 -6.405 1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.257 -5.282 0.040 1.00 0.00 H new ATOM 278 N THR A 23 -9.440 -4.900 0.926 1.00 0.00 N ATOM 279 CA THR A 23 -7.982 -5.137 0.695 1.00 0.00 C ATOM 280 C THR A 23 -7.192 -4.994 1.986 1.00 0.00 C ATOM 281 O THR A 23 -7.728 -4.659 3.024 1.00 0.00 O ATOM 282 CB THR A 23 -7.463 -4.107 -0.311 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.249 -2.943 -0.082 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.765 -4.522 -1.742 1.00 0.00 C ATOM 0 H THR A 23 -9.685 -3.959 1.233 1.00 0.00 H new ATOM 0 HA THR A 23 -7.854 -6.151 0.316 1.00 0.00 H new ATOM 0 HB THR A 23 -6.387 -3.981 -0.190 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.324 -2.783 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.382 -3.767 -2.428 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.287 -5.479 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.843 -4.618 -1.873 1.00 0.00 H new ATOM 292 N THR A 24 -5.925 -5.251 1.884 1.00 0.00 N ATOM 293 CA THR A 24 -5.045 -5.136 3.077 1.00 0.00 C ATOM 294 C THR A 24 -3.678 -4.662 2.654 1.00 0.00 C ATOM 295 O THR A 24 -3.249 -4.931 1.561 1.00 0.00 O ATOM 296 CB THR A 24 -4.894 -6.493 3.745 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.208 -7.442 2.730 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.932 -6.690 4.833 1.00 0.00 C ATOM 0 H THR A 24 -5.456 -5.537 1.024 1.00 0.00 H new ATOM 0 HA THR A 24 -5.493 -4.427 3.773 1.00 0.00 H new ATOM 0 HB THR A 24 -3.898 -6.589 4.176 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.129 -8.348 3.094 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.797 -7.670 5.291 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.816 -5.916 5.591 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.930 -6.626 4.399 1.00 0.00 H new ATOM 306 N CYS A 25 -3.004 -4.007 3.543 1.00 0.00 N ATOM 307 CA CYS A 25 -1.655 -3.479 3.185 1.00 0.00 C ATOM 308 C CYS A 25 -0.604 -4.583 3.277 1.00 0.00 C ATOM 309 O CYS A 25 -0.496 -5.257 4.283 1.00 0.00 O ATOM 310 CB CYS A 25 -1.285 -2.345 4.139 1.00 0.00 C ATOM 311 SG CYS A 25 0.183 -1.370 3.728 1.00 0.00 S ATOM 0 H CYS A 25 -3.317 -3.811 4.494 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.684 -3.109 2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.135 -1.666 4.204 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.141 -2.771 5.132 1.00 0.00 H new ATOM 316 N GLN A 26 0.151 -4.742 2.218 1.00 0.00 N ATOM 317 CA GLN A 26 1.199 -5.799 2.213 1.00 0.00 C ATOM 318 C GLN A 26 2.503 -5.270 1.603 1.00 0.00 C ATOM 319 O GLN A 26 2.517 -4.741 0.499 1.00 0.00 O ATOM 320 CB GLN A 26 0.689 -6.976 1.385 1.00 0.00 C ATOM 321 CG GLN A 26 -0.615 -7.488 2.000 1.00 0.00 C ATOM 322 CD GLN A 26 -0.824 -8.951 1.607 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.014 -9.796 1.849 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.928 -9.292 1.000 1.00 0.00 N ATOM 0 H GLN A 26 0.085 -4.188 1.364 1.00 0.00 H new ATOM 0 HA GLN A 26 1.404 -6.110 3.237 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.523 -6.667 0.353 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.433 -7.772 1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.579 -7.393 3.085 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.454 -6.884 1.655 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.636 -8.587 0.794 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.083 -10.264 0.732 1.00 0.00 H new ATOM 333 N VAL A 27 3.574 -5.425 2.337 1.00 0.00 N ATOM 334 CA VAL A 27 4.891 -4.952 1.830 1.00 0.00 C ATOM 335 C VAL A 27 5.247 -5.673 0.540 1.00 0.00 C ATOM 336 O VAL A 27 5.110 -6.878 0.446 1.00 0.00 O ATOM 337 CB VAL A 27 5.969 -5.268 2.877 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.306 -4.648 2.446 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.557 -4.679 4.224 1.00 0.00 C ATOM 0 H VAL A 27 3.592 -5.857 3.261 1.00 0.00 H new ATOM 0 HA VAL A 27 4.836 -3.880 1.643 1.00 0.00 H new ATOM 0 HB VAL A 27 6.079 -6.349 2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.069 -4.874 3.191 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.605 -5.062 1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.194 -3.567 2.357 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.321 -4.903 4.968 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.447 -3.599 4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.608 -5.115 4.537 1.00 0.00 H new ATOM 349 N LEU A 28 5.700 -4.928 -0.431 1.00 0.00 N ATOM 350 CA LEU A 28 6.092 -5.574 -1.705 1.00 0.00 C ATOM 351 C LEU A 28 7.618 -5.745 -1.655 1.00 0.00 C ATOM 352 O LEU A 28 8.157 -6.796 -1.937 1.00 0.00 O ATOM 353 CB LEU A 28 5.728 -4.636 -2.883 1.00 0.00 C ATOM 354 CG LEU A 28 5.458 -5.436 -4.189 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.443 -6.563 -4.362 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.050 -5.984 -4.148 1.00 0.00 C ATOM 0 H LEU A 28 5.813 -3.915 -0.395 1.00 0.00 H new ATOM 0 HA LEU A 28 5.585 -6.529 -1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.845 -4.052 -2.624 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.540 -3.929 -3.050 1.00 0.00 H new ATOM 0 HG LEU A 28 5.576 -4.763 -5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.223 -7.100 -5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.454 -6.159 -4.409 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.365 -7.247 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.852 -6.547 -5.060 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.940 -6.641 -3.285 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.341 -5.160 -4.069 1.00 0.00 H new ATOM 368 N ASN A 29 8.261 -4.669 -1.280 1.00 0.00 N ATOM 369 CA ASN A 29 9.748 -4.651 -1.162 1.00 0.00 C ATOM 370 C ASN A 29 10.131 -3.409 -0.289 1.00 0.00 C ATOM 371 O ASN A 29 9.266 -2.612 0.012 1.00 0.00 O ATOM 372 CB ASN A 29 10.338 -4.577 -2.579 1.00 0.00 C ATOM 373 CG ASN A 29 9.630 -3.479 -3.381 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.676 -3.811 -4.221 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.936 -2.311 -3.254 1.00 0.00 N flip ATOM 0 H ASN A 29 7.808 -3.786 -1.046 1.00 0.00 H new ATOM 0 HA ASN A 29 10.145 -5.546 -0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.407 -4.370 -2.527 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.223 -5.538 -3.081 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.676 -2.045 -2.604 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.453 -1.595 -3.797 1.00 0.00 H new ATOM 382 N PRO A 30 11.401 -3.247 0.113 1.00 0.00 N ATOM 383 CA PRO A 30 11.773 -2.112 0.981 1.00 0.00 C ATOM 384 C PRO A 30 11.652 -0.768 0.261 1.00 0.00 C ATOM 385 O PRO A 30 12.304 0.192 0.619 1.00 0.00 O ATOM 386 CB PRO A 30 13.236 -2.375 1.371 1.00 0.00 C ATOM 387 CG PRO A 30 13.607 -3.780 0.803 1.00 0.00 C ATOM 388 CD PRO A 30 12.532 -4.128 -0.238 1.00 0.00 C ATOM 0 HA PRO A 30 11.108 -2.047 1.842 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.890 -1.606 0.959 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.358 -2.351 2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.597 -3.765 0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.633 -4.525 1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.883 -3.942 -1.253 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.251 -5.180 -0.186 1.00 0.00 H new ATOM 396 N TYR A 31 10.825 -0.727 -0.737 1.00 0.00 N ATOM 397 CA TYR A 31 10.634 0.540 -1.478 1.00 0.00 C ATOM 398 C TYR A 31 9.250 0.578 -2.110 1.00 0.00 C ATOM 399 O TYR A 31 8.987 1.389 -2.976 1.00 0.00 O ATOM 400 CB TYR A 31 11.686 0.624 -2.580 1.00 0.00 C ATOM 401 CG TYR A 31 13.034 1.016 -1.973 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.888 0.058 -1.467 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.414 2.342 -1.928 1.00 0.00 C ATOM 404 CE1 TYR A 31 15.105 0.423 -0.921 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.628 2.706 -1.385 1.00 0.00 C ATOM 406 CZ TYR A 31 15.484 1.751 -0.877 1.00 0.00 C ATOM 407 OH TYR A 31 16.699 2.117 -0.335 1.00 0.00 O ATOM 0 H TYR A 31 10.273 -1.517 -1.072 1.00 0.00 H new ATOM 0 HA TYR A 31 10.732 1.379 -0.789 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.771 -0.336 -3.090 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.386 1.357 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.604 -0.984 -1.497 1.00 0.00 H new ATOM 0 HD2 TYR A 31 12.755 3.101 -2.322 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.764 -0.336 -0.526 1.00 0.00 H new ATOM 0 HE2 TYR A 31 14.911 3.748 -1.357 1.00 0.00 H new ATOM 0 HH TYR A 31 16.801 3.090 -0.388 1.00 0.00 H new ATOM 417 N TYR A 32 8.380 -0.288 -1.651 1.00 0.00 N ATOM 418 CA TYR A 32 7.016 -0.327 -2.243 1.00 0.00 C ATOM 419 C TYR A 32 6.120 -1.313 -1.484 1.00 0.00 C ATOM 420 O TYR A 32 6.480 -2.457 -1.307 1.00 0.00 O ATOM 421 CB TYR A 32 7.169 -0.810 -3.694 1.00 0.00 C ATOM 422 CG TYR A 32 5.821 -0.862 -4.422 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.992 0.243 -4.490 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.424 -2.029 -5.030 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.787 0.168 -5.156 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.229 -2.106 -5.693 1.00 0.00 C ATOM 427 CZ TYR A 32 3.394 -1.008 -5.765 1.00 0.00 C ATOM 428 OH TYR A 32 2.194 -1.081 -6.440 1.00 0.00 O ATOM 0 H TYR A 32 8.555 -0.959 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 32 6.558 0.660 -2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.846 -0.144 -4.229 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.624 -1.800 -3.701 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.290 1.168 -4.020 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.064 -2.898 -4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.145 1.036 -5.202 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.937 -3.033 -6.164 1.00 0.00 H new ATOM 0 HH TYR A 32 1.476 -0.739 -5.868 1.00 0.00 H new ATOM 438 N SER A 33 4.987 -0.838 -1.026 1.00 0.00 N ATOM 439 CA SER A 33 4.037 -1.749 -0.314 1.00 0.00 C ATOM 440 C SER A 33 2.670 -1.642 -0.958 1.00 0.00 C ATOM 441 O SER A 33 2.007 -0.612 -0.859 1.00 0.00 O ATOM 442 CB SER A 33 3.919 -1.368 1.140 1.00 0.00 C ATOM 443 OG SER A 33 5.249 -1.416 1.630 1.00 0.00 O ATOM 0 H SER A 33 4.681 0.131 -1.113 1.00 0.00 H new ATOM 0 HA SER A 33 4.415 -2.769 -0.383 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.489 -0.373 1.256 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.272 -2.059 1.680 1.00 0.00 H new ATOM 0 HG SER A 33 5.256 -1.176 2.580 1.00 0.00 H new ATOM 449 N GLN A 34 2.270 -2.724 -1.571 1.00 0.00 N ATOM 450 CA GLN A 34 0.954 -2.744 -2.303 1.00 0.00 C ATOM 451 C GLN A 34 -0.198 -3.257 -1.416 1.00 0.00 C ATOM 452 O GLN A 34 0.005 -4.063 -0.530 1.00 0.00 O ATOM 453 CB GLN A 34 1.130 -3.692 -3.512 1.00 0.00 C ATOM 454 CG GLN A 34 -0.125 -3.709 -4.405 1.00 0.00 C ATOM 455 CD GLN A 34 -0.075 -2.544 -5.385 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.176 -1.413 -5.017 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.308 -2.778 -6.647 1.00 0.00 N ATOM 0 H GLN A 34 2.793 -3.599 -1.601 1.00 0.00 H new ATOM 0 HA GLN A 34 0.693 -1.730 -2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.992 -3.377 -4.100 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.338 -4.701 -3.157 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.183 -4.652 -4.949 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.022 -3.640 -3.789 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.519 -3.726 -6.959 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.279 -2.013 -7.321 1.00 0.00 H new ATOM 466 N CYS A 35 -1.394 -2.761 -1.687 1.00 0.00 N ATOM 467 CA CYS A 35 -2.586 -3.224 -0.913 1.00 0.00 C ATOM 468 C CYS A 35 -3.402 -4.216 -1.763 1.00 0.00 C ATOM 469 O CYS A 35 -4.020 -3.823 -2.733 1.00 0.00 O ATOM 470 CB CYS A 35 -3.490 -2.027 -0.580 1.00 0.00 C ATOM 471 SG CYS A 35 -3.019 -0.938 0.794 1.00 0.00 S ATOM 0 H CYS A 35 -1.586 -2.063 -2.405 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.241 -3.702 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.570 -1.413 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.487 -2.414 -0.369 1.00 0.00 H new ATOM 476 N LEU A 36 -3.393 -5.477 -1.384 1.00 0.00 N ATOM 477 CA LEU A 36 -4.172 -6.493 -2.176 1.00 0.00 C ATOM 478 C LEU A 36 -5.338 -7.030 -1.343 1.00 0.00 C ATOM 479 O LEU A 36 -6.227 -7.594 -1.960 1.00 0.00 O ATOM 480 CB LEU A 36 -3.271 -7.663 -2.565 1.00 0.00 C ATOM 481 CG LEU A 36 -2.106 -7.213 -3.492 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.586 -6.247 -4.601 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.990 -6.542 -2.669 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.274 -6.849 -0.141 1.00 0.00 O ATOM 0 H LEU A 36 -2.890 -5.843 -0.576 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.552 -6.006 -3.074 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.862 -8.122 -1.665 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.864 -8.425 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.716 -8.110 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.739 -5.959 -5.224 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.337 -6.743 -5.216 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.020 -5.357 -4.145 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.183 -6.234 -3.334 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.392 -5.668 -2.156 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.605 -7.249 -1.934 1.00 0.00 H new TER 496 LEU A 36