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 180:sc= -3.1! USER MOD Set 1.2: A 34 GLN : amide:sc= -4.82! C(o=-7.9!,f=-12!) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -6.95! C(o=-8.6!,f=-6!) USER MOD Set 2.2: A 5 TYR OH : rot 98:sc= 0.962 USER MOD Set 3.1: A 2 GLN : amide:sc= -1.12 K(o=0.83,f=-3.8!) USER MOD Set 3.2: A 13 TYR OH : rot 100:sc= 1.95 USER MOD Single : A 1 THR N :NH3+ -117:sc= 0.849 (180deg=0.00711) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.296 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.7) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 41:sc= -0.254 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.0688 K(o=-0.069,f=-0.97) USER MOD Single : A 29 ASN :FLIP amide:sc= -4.58! C(o=-6.3!,f=-4.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.522 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.687 7.151 1.454 1.00 0.00 N ATOM 2 CA THR A 1 -7.599 5.664 1.417 1.00 0.00 C ATOM 3 C THR A 1 -7.035 5.212 0.076 1.00 0.00 C ATOM 4 O THR A 1 -7.027 5.959 -0.882 1.00 0.00 O ATOM 5 CB THR A 1 -8.976 5.035 1.593 1.00 0.00 C ATOM 6 OG1 THR A 1 -9.879 6.134 1.664 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.101 4.316 2.931 1.00 0.00 C ATOM 0 H1 THR A 1 -7.064 7.517 2.202 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.391 7.539 0.536 1.00 0.00 H new ATOM 0 H3 THR A 1 -8.668 7.436 1.650 1.00 0.00 H new ATOM 0 HA THR A 1 -6.947 5.347 2.231 1.00 0.00 H new ATOM 0 HB THR A 1 -9.162 4.327 0.786 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.793 5.799 1.777 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.097 3.881 3.019 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.353 3.525 2.990 1.00 0.00 H new ATOM 0 HG23 THR A 1 -8.943 5.027 3.742 1.00 0.00 H new ATOM 17 N GLN A 2 -6.569 3.994 0.045 1.00 0.00 N ATOM 18 CA GLN A 2 -6.018 3.443 -1.220 1.00 0.00 C ATOM 19 C GLN A 2 -7.008 2.424 -1.789 1.00 0.00 C ATOM 20 O GLN A 2 -7.700 1.759 -1.047 1.00 0.00 O ATOM 21 CB GLN A 2 -4.678 2.743 -0.922 1.00 0.00 C ATOM 22 CG GLN A 2 -3.565 3.349 -1.787 1.00 0.00 C ATOM 23 CD GLN A 2 -3.171 4.709 -1.214 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.251 4.824 -0.431 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.841 5.764 -1.579 1.00 0.00 N ATOM 0 H GLN A 2 -6.547 3.358 0.842 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.859 4.245 -1.941 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.429 2.851 0.134 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.764 1.675 -1.122 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.701 2.685 -1.807 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.907 3.459 -2.816 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -4.615 5.674 -2.237 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -3.592 6.680 -1.207 1.00 0.00 H new ATOM 34 N SER A 3 -7.059 2.316 -3.085 1.00 0.00 N ATOM 35 CA SER A 3 -8.011 1.343 -3.689 1.00 0.00 C ATOM 36 C SER A 3 -7.314 0.011 -3.936 1.00 0.00 C ATOM 37 O SER A 3 -6.226 -0.223 -3.448 1.00 0.00 O ATOM 38 CB SER A 3 -8.532 1.894 -4.997 1.00 0.00 C ATOM 39 OG SER A 3 -8.997 3.196 -4.668 1.00 0.00 O ATOM 0 H SER A 3 -6.493 2.850 -3.745 1.00 0.00 H new ATOM 0 HA SER A 3 -8.842 1.184 -3.002 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.748 1.931 -5.754 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.334 1.275 -5.399 1.00 0.00 H new ATOM 0 HG SER A 3 -9.354 3.629 -5.472 1.00 0.00 H new ATOM 45 N HIS A 4 -7.950 -0.840 -4.685 1.00 0.00 N ATOM 46 CA HIS A 4 -7.331 -2.162 -4.955 1.00 0.00 C ATOM 47 C HIS A 4 -6.068 -1.949 -5.807 1.00 0.00 C ATOM 48 O HIS A 4 -6.101 -1.220 -6.776 1.00 0.00 O ATOM 49 CB HIS A 4 -8.351 -3.029 -5.709 1.00 0.00 C ATOM 50 CG HIS A 4 -7.871 -4.486 -5.778 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.765 -5.095 -5.208 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.501 -5.413 -6.342 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.799 -6.426 -5.477 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.917 -6.533 -6.187 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.860 -0.681 -5.117 1.00 0.00 H new ATOM 0 HA HIS A 4 -7.052 -2.662 -4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.318 -2.982 -5.208 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.494 -2.639 -6.717 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -6.040 -4.619 -4.671 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.422 -5.278 -6.890 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.099 -7.197 -5.189 1.00 0.00 H new ATOM 62 N TYR A 5 -4.985 -2.572 -5.406 1.00 0.00 N ATOM 63 CA TYR A 5 -3.683 -2.407 -6.148 1.00 0.00 C ATOM 64 C TYR A 5 -3.130 -1.007 -5.905 1.00 0.00 C ATOM 65 O TYR A 5 -2.441 -0.452 -6.741 1.00 0.00 O ATOM 66 CB TYR A 5 -3.865 -2.623 -7.661 1.00 0.00 C ATOM 67 CG TYR A 5 -4.676 -3.878 -7.918 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.155 -5.098 -7.588 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.929 -3.811 -8.485 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.869 -6.253 -7.816 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.650 -4.964 -8.717 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.124 -6.196 -8.383 1.00 0.00 C ATOM 73 OH TYR A 5 -6.841 -7.351 -8.616 1.00 0.00 O ATOM 0 H TYR A 5 -4.942 -3.190 -4.596 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.987 -3.158 -5.775 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.367 -1.761 -8.101 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.891 -2.706 -8.143 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.172 -5.157 -7.144 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.349 -2.852 -8.749 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.443 -7.209 -7.549 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.632 -4.903 -9.163 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.480 -7.492 -7.887 1.00 0.00 H new ATOM 83 N GLY A 6 -3.446 -0.466 -4.759 1.00 0.00 N ATOM 84 CA GLY A 6 -2.958 0.892 -4.424 1.00 0.00 C ATOM 85 C GLY A 6 -1.707 0.822 -3.537 1.00 0.00 C ATOM 86 O GLY A 6 -1.497 -0.144 -2.830 1.00 0.00 O ATOM 0 H GLY A 6 -4.022 -0.910 -4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.729 1.437 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.742 1.448 -3.910 1.00 0.00 H new ATOM 90 N GLN A 7 -0.905 1.851 -3.593 1.00 0.00 N ATOM 91 CA GLN A 7 0.333 1.863 -2.762 1.00 0.00 C ATOM 92 C GLN A 7 0.034 2.409 -1.370 1.00 0.00 C ATOM 93 O GLN A 7 -0.352 3.552 -1.227 1.00 0.00 O ATOM 94 CB GLN A 7 1.366 2.761 -3.424 1.00 0.00 C ATOM 95 CG GLN A 7 2.628 2.766 -2.564 1.00 0.00 C ATOM 96 CD GLN A 7 3.768 3.411 -3.348 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.553 4.221 -4.229 1.00 0.00 O ATOM 98 NE2 GLN A 7 4.995 3.078 -3.059 1.00 0.00 N ATOM 0 H GLN A 7 -1.051 2.677 -4.173 1.00 0.00 H new ATOM 0 HA GLN A 7 0.709 0.844 -2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.593 2.401 -4.427 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.976 3.773 -3.529 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.450 3.315 -1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 7 2.895 1.747 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.179 2.399 -2.320 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.771 3.497 -3.571 1.00 0.00 H new ATOM 107 N CYS A 8 0.222 1.586 -0.369 1.00 0.00 N ATOM 108 CA CYS A 8 -0.046 2.047 1.004 1.00 0.00 C ATOM 109 C CYS A 8 1.242 2.376 1.747 1.00 0.00 C ATOM 110 O CYS A 8 1.262 3.280 2.555 1.00 0.00 O ATOM 111 CB CYS A 8 -0.751 0.937 1.758 1.00 0.00 C ATOM 112 SG CYS A 8 -0.265 -0.765 1.398 1.00 0.00 S ATOM 0 H CYS A 8 0.548 0.623 -0.454 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.657 2.948 0.946 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.603 1.109 2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.820 1.028 1.566 1.00 0.00 H new ATOM 117 N GLY A 9 2.306 1.660 1.461 1.00 0.00 N ATOM 118 CA GLY A 9 3.557 1.949 2.227 1.00 0.00 C ATOM 119 C GLY A 9 4.841 1.618 1.462 1.00 0.00 C ATOM 120 O GLY A 9 4.813 1.179 0.330 1.00 0.00 O ATOM 0 H GLY A 9 2.363 0.920 0.761 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.569 3.004 2.499 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.542 1.380 3.157 1.00 0.00 H new ATOM 124 N GLY A 10 5.943 1.843 2.133 1.00 0.00 N ATOM 125 CA GLY A 10 7.266 1.584 1.521 1.00 0.00 C ATOM 126 C GLY A 10 8.116 2.859 1.562 1.00 0.00 C ATOM 127 O GLY A 10 7.588 3.951 1.556 1.00 0.00 O ATOM 0 H GLY A 10 5.974 2.199 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.773 0.781 2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 10 7.141 1.252 0.490 1.00 0.00 H new ATOM 131 N ILE A 11 9.410 2.705 1.613 1.00 0.00 N ATOM 132 CA ILE A 11 10.270 3.919 1.654 1.00 0.00 C ATOM 133 C ILE A 11 10.023 4.773 0.414 1.00 0.00 C ATOM 134 O ILE A 11 9.705 4.267 -0.643 1.00 0.00 O ATOM 135 CB ILE A 11 11.738 3.501 1.705 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.911 2.434 2.786 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.605 4.720 2.054 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.396 2.138 2.951 1.00 0.00 C ATOM 0 H ILE A 11 9.901 1.811 1.628 1.00 0.00 H new ATOM 0 HA ILE A 11 10.026 4.502 2.542 1.00 0.00 H new ATOM 0 HB ILE A 11 12.043 3.104 0.737 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.488 2.780 3.729 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.374 1.527 2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.653 4.423 2.091 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.473 5.490 1.294 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.305 5.114 3.025 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.532 1.378 3.720 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.802 1.776 2.007 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.918 3.049 3.245 1.00 0.00 H new ATOM 150 N GLY A 12 10.174 6.050 0.576 1.00 0.00 N ATOM 151 CA GLY A 12 9.947 6.962 -0.566 1.00 0.00 C ATOM 152 C GLY A 12 8.463 7.321 -0.669 1.00 0.00 C ATOM 153 O GLY A 12 8.100 8.344 -1.214 1.00 0.00 O ATOM 0 H GLY A 12 10.445 6.501 1.450 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.540 7.868 -0.441 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.279 6.489 -1.490 1.00 0.00 H new ATOM 157 N TYR A 13 7.640 6.462 -0.137 1.00 0.00 N ATOM 158 CA TYR A 13 6.174 6.729 -0.179 1.00 0.00 C ATOM 159 C TYR A 13 5.793 7.671 0.961 1.00 0.00 C ATOM 160 O TYR A 13 6.273 7.528 2.067 1.00 0.00 O ATOM 161 CB TYR A 13 5.416 5.407 -0.020 1.00 0.00 C ATOM 162 CG TYR A 13 3.913 5.643 -0.216 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.404 5.928 -1.467 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.047 5.575 0.857 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.050 6.137 -1.642 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.698 5.783 0.681 1.00 0.00 C ATOM 167 CZ TYR A 13 1.187 6.065 -0.567 1.00 0.00 C ATOM 168 OH TYR A 13 -0.167 6.264 -0.739 1.00 0.00 O ATOM 0 H TYR A 13 7.915 5.593 0.322 1.00 0.00 H new ATOM 0 HA TYR A 13 5.915 7.190 -1.132 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.777 4.680 -0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.602 4.987 0.969 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.070 5.988 -2.315 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.431 5.357 1.842 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.664 6.358 -2.626 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.033 5.725 1.530 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.623 5.397 -0.777 1.00 0.00 H new ATOM 178 N SER A 14 4.942 8.614 0.667 1.00 0.00 N ATOM 179 CA SER A 14 4.522 9.579 1.722 1.00 0.00 C ATOM 180 C SER A 14 3.011 9.813 1.662 1.00 0.00 C ATOM 181 O SER A 14 2.541 10.920 1.820 1.00 0.00 O ATOM 182 CB SER A 14 5.263 10.901 1.506 1.00 0.00 C ATOM 183 OG SER A 14 5.271 11.070 0.099 1.00 0.00 O ATOM 0 H SER A 14 4.522 8.758 -0.251 1.00 0.00 H new ATOM 0 HA SER A 14 4.767 9.172 2.703 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.756 11.728 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.275 10.860 1.908 1.00 0.00 H new ATOM 0 HG SER A 14 5.731 11.905 -0.128 1.00 0.00 H new ATOM 189 N GLY A 15 2.293 8.747 1.429 1.00 0.00 N ATOM 190 CA GLY A 15 0.812 8.830 1.364 1.00 0.00 C ATOM 191 C GLY A 15 0.205 7.995 2.496 1.00 0.00 C ATOM 192 O GLY A 15 0.918 7.340 3.229 1.00 0.00 O ATOM 0 H GLY A 15 2.677 7.814 1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.491 9.868 1.451 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.458 8.466 0.399 1.00 0.00 H new ATOM 196 N PRO A 16 -1.097 8.027 2.619 1.00 0.00 N ATOM 197 CA PRO A 16 -1.761 7.255 3.648 1.00 0.00 C ATOM 198 C PRO A 16 -1.434 5.784 3.465 1.00 0.00 C ATOM 199 O PRO A 16 -1.115 5.355 2.375 1.00 0.00 O ATOM 200 CB PRO A 16 -3.261 7.498 3.446 1.00 0.00 C ATOM 201 CG PRO A 16 -3.405 8.442 2.222 1.00 0.00 C ATOM 202 CD PRO A 16 -1.982 8.808 1.750 1.00 0.00 C ATOM 0 HA PRO A 16 -1.444 7.544 4.650 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.784 6.558 3.272 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.702 7.949 4.335 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.960 7.951 1.422 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.962 9.339 2.493 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.834 8.554 0.700 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.793 9.877 1.849 1.00 0.00 H new ATOM 210 N THR A 17 -1.531 5.047 4.524 1.00 0.00 N ATOM 211 CA THR A 17 -1.199 3.593 4.445 1.00 0.00 C ATOM 212 C THR A 17 -2.415 2.741 4.774 1.00 0.00 C ATOM 213 O THR A 17 -2.290 1.666 5.329 1.00 0.00 O ATOM 214 CB THR A 17 -0.068 3.291 5.437 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.535 3.800 6.685 1.00 0.00 O ATOM 216 CG2 THR A 17 1.188 4.102 5.114 1.00 0.00 C ATOM 0 H THR A 17 -1.824 5.379 5.443 1.00 0.00 H new ATOM 0 HA THR A 17 -0.883 3.353 3.430 1.00 0.00 H new ATOM 0 HB THR A 17 0.171 2.228 5.420 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.141 3.641 7.377 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.970 3.865 5.835 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.533 3.854 4.110 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.957 5.166 5.166 1.00 0.00 H new ATOM 224 N VAL A 18 -3.566 3.245 4.419 1.00 0.00 N ATOM 225 CA VAL A 18 -4.819 2.494 4.677 1.00 0.00 C ATOM 226 C VAL A 18 -5.510 2.168 3.354 1.00 0.00 C ATOM 227 O VAL A 18 -5.875 3.054 2.607 1.00 0.00 O ATOM 228 CB VAL A 18 -5.737 3.362 5.528 1.00 0.00 C ATOM 229 CG1 VAL A 18 -6.786 2.477 6.200 1.00 0.00 C ATOM 230 CG2 VAL A 18 -4.907 4.068 6.601 1.00 0.00 C ATOM 0 H VAL A 18 -3.689 4.148 3.960 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.592 1.563 5.196 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.232 4.103 4.900 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.446 3.094 6.810 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.372 1.964 5.437 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.290 1.741 6.832 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.559 4.691 7.214 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.419 3.325 7.231 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.151 4.692 6.124 1.00 0.00 H new ATOM 240 N CYS A 19 -5.671 0.903 3.088 1.00 0.00 N ATOM 241 CA CYS A 19 -6.331 0.504 1.813 1.00 0.00 C ATOM 242 C CYS A 19 -7.846 0.623 1.932 1.00 0.00 C ATOM 243 O CYS A 19 -8.375 0.851 3.003 1.00 0.00 O ATOM 244 CB CYS A 19 -5.971 -0.935 1.500 1.00 0.00 C ATOM 245 SG CYS A 19 -4.252 -1.438 1.744 1.00 0.00 S ATOM 0 H CYS A 19 -5.378 0.134 3.691 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.988 1.165 1.017 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.600 -1.580 2.113 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.234 -1.129 0.460 1.00 0.00 H new ATOM 250 N ALA A 20 -8.517 0.469 0.825 1.00 0.00 N ATOM 251 CA ALA A 20 -10.000 0.555 0.855 1.00 0.00 C ATOM 252 C ALA A 20 -10.565 -0.715 1.488 1.00 0.00 C ATOM 253 O ALA A 20 -9.995 -1.781 1.349 1.00 0.00 O ATOM 254 CB ALA A 20 -10.524 0.689 -0.576 1.00 0.00 C ATOM 0 H ALA A 20 -8.106 0.289 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.309 1.421 1.440 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.612 0.753 -0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.114 1.591 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.220 -0.181 -1.158 1.00 0.00 H new ATOM 260 N SER A 21 -11.667 -0.578 2.177 1.00 0.00 N ATOM 261 CA SER A 21 -12.270 -1.770 2.830 1.00 0.00 C ATOM 262 C SER A 21 -12.241 -2.973 1.889 1.00 0.00 C ATOM 263 O SER A 21 -12.493 -2.848 0.707 1.00 0.00 O ATOM 264 CB SER A 21 -13.713 -1.461 3.200 1.00 0.00 C ATOM 265 OG SER A 21 -13.605 -0.611 4.334 1.00 0.00 O ATOM 0 H SER A 21 -12.169 0.299 2.314 1.00 0.00 H new ATOM 0 HA SER A 21 -11.693 -2.009 3.724 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.238 -0.969 2.381 1.00 0.00 H new ATOM 0 HB3 SER A 21 -14.268 -2.369 3.434 1.00 0.00 H new ATOM 0 HG SER A 21 -14.501 -0.359 4.641 1.00 0.00 H new ATOM 271 N GLY A 22 -11.935 -4.113 2.438 1.00 0.00 N ATOM 272 CA GLY A 22 -11.878 -5.342 1.607 1.00 0.00 C ATOM 273 C GLY A 22 -10.428 -5.729 1.285 1.00 0.00 C ATOM 274 O GLY A 22 -10.134 -6.888 1.065 1.00 0.00 O ATOM 0 H GLY A 22 -11.722 -4.246 3.427 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.368 -6.162 2.132 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.429 -5.183 0.680 1.00 0.00 H new ATOM 278 N THR A 23 -9.557 -4.748 1.269 1.00 0.00 N ATOM 279 CA THR A 23 -8.121 -5.032 0.963 1.00 0.00 C ATOM 280 C THR A 23 -7.240 -4.762 2.168 1.00 0.00 C ATOM 281 O THR A 23 -7.675 -4.218 3.163 1.00 0.00 O ATOM 282 CB THR A 23 -7.662 -4.114 -0.185 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.441 -2.931 -0.034 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.036 -4.665 -1.560 1.00 0.00 C ATOM 0 H THR A 23 -9.777 -3.769 1.453 1.00 0.00 H new ATOM 0 HA THR A 23 -8.032 -6.083 0.687 1.00 0.00 H new ATOM 0 HB THR A 23 -6.580 -3.989 -0.137 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.505 -2.700 0.916 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.689 -3.979 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.567 -5.639 -1.702 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.119 -4.770 -1.628 1.00 0.00 H new ATOM 292 N THR A 24 -6.008 -5.149 2.037 1.00 0.00 N ATOM 293 CA THR A 24 -5.042 -4.941 3.153 1.00 0.00 C ATOM 294 C THR A 24 -3.678 -4.549 2.595 1.00 0.00 C ATOM 295 O THR A 24 -3.394 -4.770 1.435 1.00 0.00 O ATOM 296 CB THR A 24 -4.909 -6.236 3.955 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.362 -7.261 3.074 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.873 -6.262 5.137 1.00 0.00 C ATOM 0 H THR A 24 -5.624 -5.601 1.207 1.00 0.00 H new ATOM 0 HA THR A 24 -5.407 -4.142 3.799 1.00 0.00 H new ATOM 0 HB THR A 24 -3.887 -6.345 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.303 -8.129 3.525 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.752 -7.196 5.685 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.660 -5.423 5.799 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.897 -6.185 4.773 1.00 0.00 H new ATOM 306 N CYS A 25 -2.854 -3.983 3.432 1.00 0.00 N ATOM 307 CA CYS A 25 -1.509 -3.562 2.949 1.00 0.00 C ATOM 308 C CYS A 25 -0.516 -4.723 3.022 1.00 0.00 C ATOM 309 O CYS A 25 -0.519 -5.491 3.964 1.00 0.00 O ATOM 310 CB CYS A 25 -1.002 -2.416 3.820 1.00 0.00 C ATOM 311 SG CYS A 25 0.393 -1.460 3.180 1.00 0.00 S ATOM 0 H CYS A 25 -3.049 -3.796 4.416 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.596 -3.242 1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.831 -1.731 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.717 -2.826 4.789 1.00 0.00 H new ATOM 316 N GLN A 26 0.316 -4.819 2.020 1.00 0.00 N ATOM 317 CA GLN A 26 1.327 -5.913 1.998 1.00 0.00 C ATOM 318 C GLN A 26 2.684 -5.376 1.538 1.00 0.00 C ATOM 319 O GLN A 26 2.825 -4.902 0.423 1.00 0.00 O ATOM 320 CB GLN A 26 0.865 -6.999 1.021 1.00 0.00 C ATOM 321 CG GLN A 26 -0.425 -7.638 1.542 1.00 0.00 C ATOM 322 CD GLN A 26 -0.626 -8.991 0.854 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.303 -9.752 0.674 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.822 -9.329 0.457 1.00 0.00 N ATOM 0 H GLN A 26 0.339 -4.189 1.218 1.00 0.00 H new ATOM 0 HA GLN A 26 1.429 -6.323 3.003 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.697 -6.568 0.034 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.640 -7.757 0.910 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.370 -7.770 2.623 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.275 -6.985 1.344 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.607 -8.695 0.605 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.972 -10.228 -0.001 1.00 0.00 H new ATOM 333 N VAL A 27 3.653 -5.459 2.407 1.00 0.00 N ATOM 334 CA VAL A 27 5.010 -4.971 2.040 1.00 0.00 C ATOM 335 C VAL A 27 5.468 -5.653 0.752 1.00 0.00 C ATOM 336 O VAL A 27 5.464 -6.864 0.657 1.00 0.00 O ATOM 337 CB VAL A 27 5.982 -5.318 3.184 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.375 -4.733 2.902 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.448 -4.711 4.485 1.00 0.00 C ATOM 0 H VAL A 27 3.565 -5.841 3.349 1.00 0.00 H new ATOM 0 HA VAL A 27 4.990 -3.893 1.882 1.00 0.00 H new ATOM 0 HB VAL A 27 6.061 -6.402 3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.049 -4.988 3.720 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.762 -5.147 1.971 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.303 -3.649 2.815 1.00 0.00 H new ATOM 0 HG21 VAL A 27 6.127 -4.949 5.303 1.00 0.00 H new ATOM 0 HG22 VAL A 27 5.374 -3.629 4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.462 -5.122 4.700 1.00 0.00 H new ATOM 349 N LEU A 28 5.853 -4.860 -0.218 1.00 0.00 N ATOM 350 CA LEU A 28 6.315 -5.459 -1.497 1.00 0.00 C ATOM 351 C LEU A 28 7.856 -5.540 -1.429 1.00 0.00 C ATOM 352 O LEU A 28 8.439 -6.598 -1.556 1.00 0.00 O ATOM 353 CB LEU A 28 5.869 -4.532 -2.664 1.00 0.00 C ATOM 354 CG LEU A 28 5.663 -5.314 -4.004 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.568 -6.504 -4.136 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.230 -5.767 -4.087 1.00 0.00 C ATOM 0 H LEU A 28 5.866 -3.841 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 28 5.895 -6.452 -1.659 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.939 -4.032 -2.392 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.618 -3.754 -2.812 1.00 0.00 H new ATOM 0 HG LEU A 28 5.912 -4.635 -4.819 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.376 -7.003 -5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.607 -6.177 -4.101 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.379 -7.198 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.074 -6.313 -5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.005 -6.418 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.572 -4.899 -4.062 1.00 0.00 H new ATOM 368 N ASN A 29 8.466 -4.400 -1.229 1.00 0.00 N ATOM 369 CA ASN A 29 9.961 -4.344 -1.099 1.00 0.00 C ATOM 370 C ASN A 29 10.315 -3.123 -0.208 1.00 0.00 C ATOM 371 O ASN A 29 9.429 -2.392 0.190 1.00 0.00 O ATOM 372 CB ASN A 29 10.605 -4.213 -2.491 1.00 0.00 C ATOM 373 CG ASN A 29 9.660 -4.758 -3.559 1.00 0.00 C ATOM 374 OD1 ASN A 29 8.679 -4.014 -3.982 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 9.818 -5.868 -4.029 1.00 0.00 N flip ATOM 0 H ASN A 29 7.994 -3.499 -1.149 1.00 0.00 H new ATOM 0 HA ASN A 29 10.343 -5.257 -0.643 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.835 -3.168 -2.697 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.549 -4.758 -2.517 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.585 -6.456 -3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.184 -6.211 -4.750 1.00 0.00 H new ATOM 382 N PRO A 30 11.594 -2.909 0.096 1.00 0.00 N ATOM 383 CA PRO A 30 11.985 -1.780 0.955 1.00 0.00 C ATOM 384 C PRO A 30 11.736 -0.433 0.269 1.00 0.00 C ATOM 385 O PRO A 30 12.365 0.555 0.592 1.00 0.00 O ATOM 386 CB PRO A 30 13.492 -1.969 1.200 1.00 0.00 C ATOM 387 CG PRO A 30 13.898 -3.313 0.526 1.00 0.00 C ATOM 388 CD PRO A 30 12.715 -3.745 -0.360 1.00 0.00 C ATOM 0 HA PRO A 30 11.403 -1.769 1.876 1.00 0.00 H new ATOM 0 HB2 PRO A 30 14.058 -1.139 0.777 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.709 -1.992 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.802 -3.188 -0.071 1.00 0.00 H new ATOM 0 HG3 PRO A 30 14.115 -4.072 1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.929 -3.582 -1.416 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.495 -4.806 -0.240 1.00 0.00 H new ATOM 396 N TYR A 31 10.827 -0.422 -0.667 1.00 0.00 N ATOM 397 CA TYR A 31 10.520 0.838 -1.369 1.00 0.00 C ATOM 398 C TYR A 31 9.091 0.800 -1.913 1.00 0.00 C ATOM 399 O TYR A 31 8.716 1.633 -2.714 1.00 0.00 O ATOM 400 CB TYR A 31 11.471 0.972 -2.555 1.00 0.00 C ATOM 401 CG TYR A 31 12.923 1.041 -2.075 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.473 2.239 -1.662 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.703 -0.096 -2.049 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.783 2.296 -1.232 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.014 -0.039 -1.619 1.00 0.00 C ATOM 406 CZ TYR A 31 15.564 1.157 -1.208 1.00 0.00 C ATOM 407 OH TYR A 31 16.876 1.214 -0.784 1.00 0.00 O ATOM 0 H TYR A 31 10.289 -1.234 -0.970 1.00 0.00 H new ATOM 0 HA TYR A 31 10.629 1.673 -0.676 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.344 0.124 -3.227 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.227 1.869 -3.124 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.874 3.137 -1.676 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.285 -1.039 -2.368 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.201 3.239 -0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.613 -0.938 -1.604 1.00 0.00 H new ATOM 0 HH TYR A 31 17.274 0.320 -0.832 1.00 0.00 H new ATOM 417 N TYR A 32 8.309 -0.160 -1.474 1.00 0.00 N ATOM 418 CA TYR A 32 6.925 -0.245 -2.020 1.00 0.00 C ATOM 419 C TYR A 32 6.067 -1.281 -1.282 1.00 0.00 C ATOM 420 O TYR A 32 6.521 -2.363 -0.967 1.00 0.00 O ATOM 421 CB TYR A 32 7.061 -0.664 -3.496 1.00 0.00 C ATOM 422 CG TYR A 32 5.706 -1.007 -4.130 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.594 -0.203 -3.946 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.584 -2.135 -4.909 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.387 -0.530 -4.535 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.379 -2.459 -5.497 1.00 0.00 C ATOM 427 CZ TYR A 32 3.273 -1.658 -5.317 1.00 0.00 C ATOM 428 OH TYR A 32 2.076 -1.971 -5.927 1.00 0.00 O ATOM 0 H TYR A 32 8.562 -0.866 -0.783 1.00 0.00 H new ATOM 0 HA TYR A 32 6.430 0.718 -1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.529 0.143 -4.059 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.722 -1.528 -3.567 1.00 0.00 H new ATOM 0 HD1 TYR A 32 4.670 0.686 -3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.441 -2.774 -5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 32 2.526 0.104 -4.381 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.302 -3.349 -6.104 1.00 0.00 H new ATOM 0 HH TYR A 32 2.177 -2.800 -6.440 1.00 0.00 H new ATOM 438 N SER A 33 4.842 -0.909 -1.008 1.00 0.00 N ATOM 439 CA SER A 33 3.901 -1.853 -0.346 1.00 0.00 C ATOM 440 C SER A 33 2.548 -1.747 -1.032 1.00 0.00 C ATOM 441 O SER A 33 1.897 -0.711 -0.967 1.00 0.00 O ATOM 442 CB SER A 33 3.739 -1.499 1.114 1.00 0.00 C ATOM 443 OG SER A 33 5.055 -1.575 1.645 1.00 0.00 O ATOM 0 H SER A 33 4.455 0.012 -1.216 1.00 0.00 H new ATOM 0 HA SER A 33 4.295 -2.867 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.318 -0.501 1.236 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.066 -2.193 1.619 1.00 0.00 H new ATOM 0 HG SER A 33 5.036 -1.355 2.600 1.00 0.00 H new ATOM 449 N GLN A 34 2.145 -2.829 -1.645 1.00 0.00 N ATOM 450 CA GLN A 34 0.850 -2.818 -2.422 1.00 0.00 C ATOM 451 C GLN A 34 -0.373 -3.204 -1.564 1.00 0.00 C ATOM 452 O GLN A 34 -0.257 -3.879 -0.562 1.00 0.00 O ATOM 453 CB GLN A 34 1.017 -3.820 -3.585 1.00 0.00 C ATOM 454 CG GLN A 34 -0.243 -3.894 -4.470 1.00 0.00 C ATOM 455 CD GLN A 34 -0.395 -2.616 -5.297 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.494 -1.525 -4.776 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.432 -2.711 -6.593 1.00 0.00 N ATOM 0 H GLN A 34 2.645 -3.718 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 34 0.657 -1.806 -2.777 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.872 -3.528 -4.195 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.236 -4.809 -3.183 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.179 -4.757 -5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.125 -4.037 -3.846 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.350 -3.624 -7.040 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.543 -1.872 -7.163 1.00 0.00 H new ATOM 466 N CYS A 35 -1.530 -2.743 -2.007 1.00 0.00 N ATOM 467 CA CYS A 35 -2.805 -3.056 -1.288 1.00 0.00 C ATOM 468 C CYS A 35 -3.621 -4.098 -2.070 1.00 0.00 C ATOM 469 O CYS A 35 -4.219 -3.778 -3.081 1.00 0.00 O ATOM 470 CB CYS A 35 -3.638 -1.776 -1.194 1.00 0.00 C ATOM 471 SG CYS A 35 -3.282 -0.644 0.163 1.00 0.00 S ATOM 0 H CYS A 35 -1.639 -2.162 -2.839 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.567 -3.448 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.518 -1.228 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.687 -2.063 -1.125 1.00 0.00 H new ATOM 476 N LEU A 36 -3.644 -5.314 -1.579 1.00 0.00 N ATOM 477 CA LEU A 36 -4.420 -6.391 -2.282 1.00 0.00 C ATOM 478 C LEU A 36 -5.583 -6.848 -1.400 1.00 0.00 C ATOM 479 O LEU A 36 -5.423 -6.743 -0.196 1.00 0.00 O ATOM 480 CB LEU A 36 -3.511 -7.600 -2.553 1.00 0.00 C ATOM 481 CG LEU A 36 -2.372 -7.282 -3.570 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.812 -6.308 -4.681 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.168 -6.695 -2.830 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.564 -7.277 -1.984 1.00 0.00 O ATOM 0 H LEU A 36 -3.164 -5.608 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.797 -5.991 -3.223 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.071 -7.936 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -4.114 -8.424 -2.935 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.107 -8.223 -4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.977 -6.126 -5.357 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.642 -6.743 -5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.129 -5.366 -4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.374 -6.474 -3.544 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.465 -5.777 -2.322 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.806 -7.415 -2.096 1.00 0.00 H new TER 496 LEU A 36