USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 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 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.104 X(o=0.1,f=-0.23) USER MOD Set 2.1: A 4 HIS :FLIP no HD1:sc= -8.04! C(o=-11!,f=-8!) USER MOD Set 2.2: A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 THR N :NH3+ -121:sc= 0.803 (180deg=0.00654) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.285 USER MOD Single : A 2 GLN : amide:sc= -1.56 K(o=-1.6,f=-5.4!) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00643 USER MOD Single : A 7 GLN : amide:sc= 0.0446 K(o=0.045,f=-1.3!) USER MOD Single : A 13 TYR OH : rot 58:sc= 1.22 USER MOD Single : A 14 SER OG : rot 77:sc= 0.444 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0014 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 44:sc= -0.0636! USER MOD Single : A 24 THR OG1 : rot 55:sc= 0.428 USER MOD Single : A 26 GLN : amide:sc= -0.168 K(o=-0.17,f=-0.82) USER MOD Single : A 29 ASN : amide:sc= -3! C(o=-3!,f=-3.8!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0874 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.110 7.492 2.031 1.00 0.00 N ATOM 2 CA THR A 1 -8.031 6.007 1.929 1.00 0.00 C ATOM 3 C THR A 1 -7.385 5.616 0.600 1.00 0.00 C ATOM 4 O THR A 1 -7.422 6.366 -0.357 1.00 0.00 O ATOM 5 CB THR A 1 -9.418 5.378 2.009 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.306 6.463 2.260 1.00 0.00 O ATOM 7 CG2 THR A 1 -9.547 4.458 3.220 1.00 0.00 C ATOM 0 H1 THR A 1 -7.588 7.810 2.872 1.00 0.00 H new ATOM 0 H2 THR A 1 -7.692 7.921 1.181 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.106 7.782 2.111 1.00 0.00 H new ATOM 0 HA THR A 1 -7.430 5.642 2.762 1.00 0.00 H new ATOM 0 HB THR A 1 -9.618 4.811 1.100 1.00 0.00 H new ATOM 0 HG1 THR A 1 -11.224 6.127 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 1 -10.548 4.028 3.245 1.00 0.00 H new ATOM 0 HG22 THR A 1 -8.810 3.658 3.150 1.00 0.00 H new ATOM 0 HG23 THR A 1 -9.375 5.030 4.132 1.00 0.00 H new ATOM 17 N GLN A 2 -6.807 4.447 0.568 1.00 0.00 N ATOM 18 CA GLN A 2 -6.156 3.987 -0.688 1.00 0.00 C ATOM 19 C GLN A 2 -7.127 3.128 -1.499 1.00 0.00 C ATOM 20 O GLN A 2 -8.312 3.104 -1.226 1.00 0.00 O ATOM 21 CB GLN A 2 -4.917 3.154 -0.330 1.00 0.00 C ATOM 22 CG GLN A 2 -3.683 3.740 -1.024 1.00 0.00 C ATOM 23 CD GLN A 2 -3.305 5.061 -0.350 1.00 0.00 C ATOM 24 OE1 GLN A 2 -3.203 5.147 0.860 1.00 0.00 O ATOM 25 NE2 GLN A 2 -3.089 6.114 -1.092 1.00 0.00 N ATOM 0 H GLN A 2 -6.758 3.796 1.351 1.00 0.00 H new ATOM 0 HA GLN A 2 -5.867 4.853 -1.284 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.770 3.148 0.750 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -5.062 2.118 -0.638 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.851 3.038 -0.967 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.890 3.904 -2.082 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.173 6.049 -2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.837 7.001 -0.657 1.00 0.00 H new ATOM 34 N SER A 3 -6.603 2.444 -2.481 1.00 0.00 N ATOM 35 CA SER A 3 -7.471 1.575 -3.329 1.00 0.00 C ATOM 36 C SER A 3 -6.813 0.212 -3.544 1.00 0.00 C ATOM 37 O SER A 3 -5.771 -0.074 -2.985 1.00 0.00 O ATOM 38 CB SER A 3 -7.679 2.243 -4.672 1.00 0.00 C ATOM 39 OG SER A 3 -7.494 3.624 -4.410 1.00 0.00 O ATOM 0 H SER A 3 -5.614 2.449 -2.732 1.00 0.00 H new ATOM 0 HA SER A 3 -8.428 1.431 -2.827 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.965 1.880 -5.412 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.676 2.043 -5.065 1.00 0.00 H new ATOM 0 HG SER A 3 -7.612 4.133 -5.239 1.00 0.00 H new ATOM 45 N HIS A 4 -7.435 -0.605 -4.348 1.00 0.00 N ATOM 46 CA HIS A 4 -6.853 -1.946 -4.611 1.00 0.00 C ATOM 47 C HIS A 4 -5.598 -1.786 -5.485 1.00 0.00 C ATOM 48 O HIS A 4 -5.475 -0.823 -6.217 1.00 0.00 O ATOM 49 CB HIS A 4 -7.905 -2.805 -5.333 1.00 0.00 C ATOM 50 CG HIS A 4 -7.415 -4.256 -5.468 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.497 -4.964 -4.714 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -7.837 -5.075 -6.319 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.419 -6.235 -5.180 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -7.290 -6.213 -6.179 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.312 -0.403 -4.829 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.571 -2.433 -3.677 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -8.844 -2.782 -4.780 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.107 -2.390 -6.320 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.572 -4.842 -7.075 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.807 -7.052 -4.829 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.498 -7.019 -6.769 1.00 0.00 H new ATOM 62 N TYR A 5 -4.695 -2.725 -5.395 1.00 0.00 N ATOM 63 CA TYR A 5 -3.435 -2.601 -6.196 1.00 0.00 C ATOM 64 C TYR A 5 -2.805 -1.219 -5.960 1.00 0.00 C ATOM 65 O TYR A 5 -1.981 -0.774 -6.735 1.00 0.00 O ATOM 66 CB TYR A 5 -3.733 -2.726 -7.696 1.00 0.00 C ATOM 67 CG TYR A 5 -4.470 -4.016 -8.021 1.00 0.00 C ATOM 68 CD1 TYR A 5 -3.815 -5.219 -7.941 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.794 -3.995 -8.404 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.468 -6.395 -8.243 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.451 -5.168 -8.708 1.00 0.00 C ATOM 72 CZ TYR A 5 -5.793 -6.379 -8.629 1.00 0.00 C ATOM 73 OH TYR A 5 -6.447 -7.554 -8.941 1.00 0.00 O ATOM 0 H TYR A 5 -4.769 -3.560 -4.814 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.758 -3.396 -5.883 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.331 -1.874 -8.020 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.799 -2.690 -8.256 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.778 -5.245 -7.639 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.320 -3.054 -8.466 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -3.939 -7.335 -8.177 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.488 -5.139 -9.010 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.374 -7.356 -9.191 1.00 0.00 H new ATOM 83 N GLY A 6 -3.211 -0.570 -4.895 1.00 0.00 N ATOM 84 CA GLY A 6 -2.669 0.786 -4.608 1.00 0.00 C ATOM 85 C GLY A 6 -1.455 0.738 -3.665 1.00 0.00 C ATOM 86 O GLY A 6 -1.289 -0.196 -2.904 1.00 0.00 O ATOM 0 H GLY A 6 -3.889 -0.921 -4.219 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.382 1.266 -5.543 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.450 1.401 -4.161 1.00 0.00 H new ATOM 90 N GLN A 7 -0.632 1.756 -3.745 1.00 0.00 N ATOM 91 CA GLN A 7 0.574 1.807 -2.865 1.00 0.00 C ATOM 92 C GLN A 7 0.213 2.365 -1.487 1.00 0.00 C ATOM 93 O GLN A 7 -0.091 3.535 -1.362 1.00 0.00 O ATOM 94 CB GLN A 7 1.612 2.728 -3.497 1.00 0.00 C ATOM 95 CG GLN A 7 2.908 2.603 -2.699 1.00 0.00 C ATOM 96 CD GLN A 7 4.036 3.322 -3.416 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.846 3.950 -4.440 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.228 3.251 -2.903 1.00 0.00 N ATOM 0 H GLN A 7 -0.743 2.548 -4.378 1.00 0.00 H new ATOM 0 HA GLN A 7 0.966 0.796 -2.754 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.779 2.455 -4.539 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.259 3.759 -3.491 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.773 3.025 -1.703 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.163 1.551 -2.567 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.383 2.723 -2.044 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.009 3.723 -3.359 1.00 0.00 H new ATOM 107 N CYS A 8 0.254 1.525 -0.473 1.00 0.00 N ATOM 108 CA CYS A 8 -0.076 2.023 0.878 1.00 0.00 C ATOM 109 C CYS A 8 1.183 2.445 1.623 1.00 0.00 C ATOM 110 O CYS A 8 1.127 3.284 2.494 1.00 0.00 O ATOM 111 CB CYS A 8 -0.761 0.919 1.676 1.00 0.00 C ATOM 112 SG CYS A 8 -0.248 -0.792 1.404 1.00 0.00 S ATOM 0 H CYS A 8 0.499 0.537 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.736 2.884 0.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.623 1.141 2.734 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.830 0.980 1.474 1.00 0.00 H new ATOM 117 N GLY A 9 2.301 1.863 1.270 1.00 0.00 N ATOM 118 CA GLY A 9 3.542 2.231 1.988 1.00 0.00 C ATOM 119 C GLY A 9 4.795 2.059 1.124 1.00 0.00 C ATOM 120 O GLY A 9 4.746 2.154 -0.088 1.00 0.00 O ATOM 0 H GLY A 9 2.401 1.166 0.532 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.472 3.267 2.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.635 1.616 2.883 1.00 0.00 H new ATOM 124 N GLY A 10 5.888 1.791 1.785 1.00 0.00 N ATOM 125 CA GLY A 10 7.171 1.640 1.067 1.00 0.00 C ATOM 126 C GLY A 10 8.037 2.880 1.313 1.00 0.00 C ATOM 127 O GLY A 10 7.522 3.958 1.526 1.00 0.00 O ATOM 0 H GLY A 10 5.941 1.671 2.797 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.690 0.745 1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.991 1.514 -0.001 1.00 0.00 H new ATOM 131 N ILE A 11 9.323 2.712 1.293 1.00 0.00 N ATOM 132 CA ILE A 11 10.196 3.889 1.540 1.00 0.00 C ATOM 133 C ILE A 11 9.980 4.946 0.459 1.00 0.00 C ATOM 134 O ILE A 11 9.662 4.632 -0.672 1.00 0.00 O ATOM 135 CB ILE A 11 11.656 3.433 1.564 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.846 2.523 2.789 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.577 4.660 1.684 1.00 0.00 C ATOM 138 CD1 ILE A 11 13.271 1.972 2.812 1.00 0.00 C ATOM 0 H ILE A 11 9.804 1.829 1.120 1.00 0.00 H new ATOM 0 HA ILE A 11 9.943 4.335 2.502 1.00 0.00 H new ATOM 0 HB ILE A 11 11.904 2.896 0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.649 3.083 3.703 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.130 1.702 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.617 4.334 1.701 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.417 5.320 0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 11 12.350 5.197 2.605 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.398 1.328 3.682 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.453 1.396 1.905 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.980 2.798 2.865 1.00 0.00 H new ATOM 150 N GLY A 12 10.162 6.178 0.833 1.00 0.00 N ATOM 151 CA GLY A 12 9.957 7.282 -0.143 1.00 0.00 C ATOM 152 C GLY A 12 8.457 7.536 -0.395 1.00 0.00 C ATOM 153 O GLY A 12 8.094 8.449 -1.110 1.00 0.00 O ATOM 0 H GLY A 12 10.443 6.469 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.424 8.193 0.232 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.449 7.035 -1.084 1.00 0.00 H new ATOM 157 N TYR A 13 7.624 6.718 0.198 1.00 0.00 N ATOM 158 CA TYR A 13 6.149 6.888 0.006 1.00 0.00 C ATOM 159 C TYR A 13 5.601 7.998 0.915 1.00 0.00 C ATOM 160 O TYR A 13 5.793 7.969 2.116 1.00 0.00 O ATOM 161 CB TYR A 13 5.467 5.563 0.362 1.00 0.00 C ATOM 162 CG TYR A 13 3.961 5.660 0.098 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.477 5.733 -1.192 1.00 0.00 C ATOM 164 CD2 TYR A 13 3.063 5.668 1.149 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.119 5.814 -1.427 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.713 5.749 0.912 1.00 0.00 C ATOM 167 CZ TYR A 13 1.227 5.821 -0.376 1.00 0.00 C ATOM 168 OH TYR A 13 -0.133 5.891 -0.609 1.00 0.00 O ATOM 0 H TYR A 13 7.898 5.944 0.803 1.00 0.00 H new ATOM 0 HA TYR A 13 5.950 7.166 -1.029 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.896 4.754 -0.228 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.646 5.323 1.410 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.166 5.727 -2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.426 5.610 2.164 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.753 5.872 -2.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.024 5.756 1.744 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.407 5.140 -1.176 1.00 0.00 H new ATOM 178 N SER A 14 4.930 8.953 0.313 1.00 0.00 N ATOM 179 CA SER A 14 4.347 10.080 1.111 1.00 0.00 C ATOM 180 C SER A 14 2.820 10.082 0.984 1.00 0.00 C ATOM 181 O SER A 14 2.234 11.052 0.542 1.00 0.00 O ATOM 182 CB SER A 14 4.895 11.405 0.573 1.00 0.00 C ATOM 183 OG SER A 14 4.512 11.410 -0.795 1.00 0.00 O ATOM 0 H SER A 14 4.761 9.001 -0.692 1.00 0.00 H new ATOM 0 HA SER A 14 4.618 9.956 2.159 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.474 12.257 1.108 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.978 11.463 0.684 1.00 0.00 H new ATOM 0 HG SER A 14 3.561 11.634 -0.868 1.00 0.00 H new ATOM 189 N GLY A 15 2.206 8.989 1.378 1.00 0.00 N ATOM 190 CA GLY A 15 0.726 8.903 1.280 1.00 0.00 C ATOM 191 C GLY A 15 0.132 8.085 2.449 1.00 0.00 C ATOM 192 O GLY A 15 0.849 7.622 3.312 1.00 0.00 O ATOM 0 H GLY A 15 2.668 8.163 1.759 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.300 9.906 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.448 8.441 0.332 1.00 0.00 H new ATOM 196 N PRO A 16 -1.182 7.934 2.440 1.00 0.00 N ATOM 197 CA PRO A 16 -1.877 7.173 3.479 1.00 0.00 C ATOM 198 C PRO A 16 -1.540 5.692 3.371 1.00 0.00 C ATOM 199 O PRO A 16 -1.134 5.230 2.326 1.00 0.00 O ATOM 200 CB PRO A 16 -3.372 7.380 3.201 1.00 0.00 C ATOM 201 CG PRO A 16 -3.485 8.140 1.851 1.00 0.00 C ATOM 202 CD PRO A 16 -2.056 8.514 1.409 1.00 0.00 C ATOM 0 HA PRO A 16 -1.589 7.503 4.477 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.890 6.422 3.148 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.838 7.951 4.004 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.968 7.516 1.099 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.098 9.034 1.965 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.828 8.109 0.423 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.931 9.595 1.346 1.00 0.00 H new ATOM 210 N THR A 17 -1.746 4.975 4.441 1.00 0.00 N ATOM 211 CA THR A 17 -1.412 3.517 4.427 1.00 0.00 C ATOM 212 C THR A 17 -2.644 2.655 4.710 1.00 0.00 C ATOM 213 O THR A 17 -2.526 1.473 4.963 1.00 0.00 O ATOM 214 CB THR A 17 -0.351 3.250 5.496 1.00 0.00 C ATOM 215 OG1 THR A 17 -0.815 3.942 6.650 1.00 0.00 O ATOM 216 CG2 THR A 17 0.982 3.906 5.136 1.00 0.00 C ATOM 0 H THR A 17 -2.127 5.328 5.318 1.00 0.00 H new ATOM 0 HA THR A 17 -1.041 3.254 3.436 1.00 0.00 H new ATOM 0 HB THR A 17 -0.206 2.177 5.618 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.180 3.814 7.385 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.713 3.696 5.917 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.340 3.506 4.187 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.845 4.984 5.047 1.00 0.00 H new ATOM 224 N VAL A 18 -3.801 3.256 4.663 1.00 0.00 N ATOM 225 CA VAL A 18 -5.038 2.472 4.921 1.00 0.00 C ATOM 226 C VAL A 18 -5.667 2.030 3.597 1.00 0.00 C ATOM 227 O VAL A 18 -6.083 2.849 2.802 1.00 0.00 O ATOM 228 CB VAL A 18 -6.028 3.348 5.685 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.020 2.447 6.422 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.271 4.205 6.703 1.00 0.00 C ATOM 0 H VAL A 18 -3.942 4.246 4.459 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.790 1.587 5.507 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.560 3.997 4.989 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -7.732 3.063 6.971 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.555 1.829 5.701 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -6.481 1.806 7.120 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.977 4.831 7.249 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.744 3.557 7.403 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.552 4.838 6.183 1.00 0.00 H new ATOM 240 N CYS A 19 -5.724 0.741 3.387 1.00 0.00 N ATOM 241 CA CYS A 19 -6.320 0.236 2.114 1.00 0.00 C ATOM 242 C CYS A 19 -7.844 0.269 2.196 1.00 0.00 C ATOM 243 O CYS A 19 -8.414 0.119 3.258 1.00 0.00 O ATOM 244 CB CYS A 19 -5.867 -1.194 1.871 1.00 0.00 C ATOM 245 SG CYS A 19 -4.089 -1.554 1.940 1.00 0.00 S ATOM 0 H CYS A 19 -5.389 0.025 4.031 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.989 0.874 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.364 -1.830 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.230 -1.496 0.889 1.00 0.00 H new ATOM 250 N ALA A 20 -8.478 0.464 1.073 1.00 0.00 N ATOM 251 CA ALA A 20 -9.963 0.502 1.080 1.00 0.00 C ATOM 252 C ALA A 20 -10.517 -0.818 1.594 1.00 0.00 C ATOM 253 O ALA A 20 -9.938 -1.862 1.375 1.00 0.00 O ATOM 254 CB ALA A 20 -10.471 0.729 -0.342 1.00 0.00 C ATOM 0 H ALA A 20 -8.037 0.597 0.163 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.292 1.312 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.561 0.757 -0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.085 1.676 -0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.131 -0.084 -0.984 1.00 0.00 H new ATOM 260 N SER A 21 -11.624 -0.745 2.269 1.00 0.00 N ATOM 261 CA SER A 21 -12.241 -1.986 2.799 1.00 0.00 C ATOM 262 C SER A 21 -12.198 -3.099 1.750 1.00 0.00 C ATOM 263 O SER A 21 -12.240 -2.840 0.564 1.00 0.00 O ATOM 264 CB SER A 21 -13.691 -1.685 3.154 1.00 0.00 C ATOM 265 OG SER A 21 -14.422 -2.095 2.011 1.00 0.00 O ATOM 0 H SER A 21 -12.128 0.117 2.477 1.00 0.00 H new ATOM 0 HA SER A 21 -11.689 -2.319 3.678 1.00 0.00 H new ATOM 0 HB2 SER A 21 -14.005 -2.231 4.044 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.838 -0.625 3.362 1.00 0.00 H new ATOM 0 HG SER A 21 -15.377 -1.935 2.159 1.00 0.00 H new ATOM 271 N GLY A 22 -12.115 -4.315 2.210 1.00 0.00 N ATOM 272 CA GLY A 22 -12.065 -5.452 1.257 1.00 0.00 C ATOM 273 C GLY A 22 -10.611 -5.829 0.911 1.00 0.00 C ATOM 274 O GLY A 22 -10.362 -6.868 0.334 1.00 0.00 O ATOM 0 H GLY A 22 -12.080 -4.568 3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.574 -6.314 1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.602 -5.189 0.345 1.00 0.00 H new ATOM 278 N THR A 23 -9.689 -4.968 1.270 1.00 0.00 N ATOM 279 CA THR A 23 -8.248 -5.251 0.974 1.00 0.00 C ATOM 280 C THR A 23 -7.373 -4.973 2.191 1.00 0.00 C ATOM 281 O THR A 23 -7.847 -4.553 3.225 1.00 0.00 O ATOM 282 CB THR A 23 -7.797 -4.352 -0.176 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.528 -3.144 -0.007 1.00 0.00 O ATOM 284 CG2 THR A 23 -8.246 -4.910 -1.510 1.00 0.00 C ATOM 0 H THR A 23 -9.870 -4.087 1.752 1.00 0.00 H new ATOM 0 HA THR A 23 -8.146 -6.303 0.707 1.00 0.00 H new ATOM 0 HB THR A 23 -6.712 -4.247 -0.167 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.520 -2.886 0.938 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.912 -4.251 -2.311 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.816 -5.901 -1.653 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.334 -4.980 -1.528 1.00 0.00 H new ATOM 292 N THR A 24 -6.105 -5.216 2.028 1.00 0.00 N ATOM 293 CA THR A 24 -5.150 -4.978 3.150 1.00 0.00 C ATOM 294 C THR A 24 -3.820 -4.476 2.595 1.00 0.00 C ATOM 295 O THR A 24 -3.596 -4.532 1.409 1.00 0.00 O ATOM 296 CB THR A 24 -4.920 -6.291 3.899 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.253 -7.312 2.962 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.908 -6.456 5.046 1.00 0.00 C ATOM 0 H THR A 24 -5.686 -5.569 1.168 1.00 0.00 H new ATOM 0 HA THR A 24 -5.564 -4.231 3.828 1.00 0.00 H new ATOM 0 HB THR A 24 -3.902 -6.325 4.287 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.732 -7.186 2.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.717 -7.399 5.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.790 -5.631 5.749 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.925 -6.455 4.653 1.00 0.00 H new ATOM 306 N CYS A 25 -2.956 -4.006 3.458 1.00 0.00 N ATOM 307 CA CYS A 25 -1.637 -3.491 2.954 1.00 0.00 C ATOM 308 C CYS A 25 -0.594 -4.609 2.913 1.00 0.00 C ATOM 309 O CYS A 25 -0.489 -5.397 3.831 1.00 0.00 O ATOM 310 CB CYS A 25 -1.133 -2.373 3.856 1.00 0.00 C ATOM 311 SG CYS A 25 0.292 -1.421 3.257 1.00 0.00 S ATOM 0 H CYS A 25 -3.096 -3.954 4.467 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.789 -3.111 1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.956 -1.680 4.031 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.871 -2.807 4.821 1.00 0.00 H new ATOM 316 N GLN A 26 0.152 -4.647 1.834 1.00 0.00 N ATOM 317 CA GLN A 26 1.201 -5.703 1.681 1.00 0.00 C ATOM 318 C GLN A 26 2.548 -5.062 1.330 1.00 0.00 C ATOM 319 O GLN A 26 2.626 -4.216 0.458 1.00 0.00 O ATOM 320 CB GLN A 26 0.808 -6.643 0.528 1.00 0.00 C ATOM 321 CG GLN A 26 -0.602 -7.212 0.747 1.00 0.00 C ATOM 322 CD GLN A 26 -0.503 -8.631 1.307 1.00 0.00 C ATOM 323 OE1 GLN A 26 0.304 -9.430 0.872 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.308 -8.984 2.271 1.00 0.00 N ATOM 0 H GLN A 26 0.079 -3.993 1.055 1.00 0.00 H new ATOM 0 HA GLN A 26 1.284 -6.252 2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.844 -6.102 -0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.527 -7.459 0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.158 -6.577 1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.152 -7.219 -0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.986 -8.317 2.639 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.259 -9.927 2.657 1.00 0.00 H new ATOM 333 N VAL A 27 3.583 -5.479 2.009 1.00 0.00 N ATOM 334 CA VAL A 27 4.929 -4.912 1.703 1.00 0.00 C ATOM 335 C VAL A 27 5.591 -5.730 0.593 1.00 0.00 C ATOM 336 O VAL A 27 5.999 -6.851 0.814 1.00 0.00 O ATOM 337 CB VAL A 27 5.800 -4.973 2.958 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.056 -4.126 2.735 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.016 -4.412 4.144 1.00 0.00 C ATOM 0 H VAL A 27 3.557 -6.177 2.752 1.00 0.00 H new ATOM 0 HA VAL A 27 4.820 -3.877 1.378 1.00 0.00 H new ATOM 0 HB VAL A 27 6.082 -6.006 3.163 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.683 -4.164 3.626 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.612 -4.517 1.883 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.768 -3.093 2.538 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.634 -4.454 5.041 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.740 -3.377 3.941 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.114 -5.004 4.297 1.00 0.00 H new ATOM 349 N LEU A 28 5.687 -5.161 -0.580 1.00 0.00 N ATOM 350 CA LEU A 28 6.311 -5.927 -1.691 1.00 0.00 C ATOM 351 C LEU A 28 7.795 -6.069 -1.406 1.00 0.00 C ATOM 352 O LEU A 28 8.355 -7.147 -1.452 1.00 0.00 O ATOM 353 CB LEU A 28 6.180 -5.153 -3.005 1.00 0.00 C ATOM 354 CG LEU A 28 6.173 -6.170 -4.178 1.00 0.00 C ATOM 355 CD1 LEU A 28 4.795 -6.829 -4.278 1.00 0.00 C ATOM 356 CD2 LEU A 28 6.440 -5.470 -5.503 1.00 0.00 C ATOM 0 H LEU A 28 5.368 -4.220 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 28 5.818 -6.896 -1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.262 -4.565 -3.008 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.008 -4.453 -3.116 1.00 0.00 H new ATOM 0 HG LEU A 28 6.950 -6.909 -3.983 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.792 -7.543 -5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.572 -7.349 -3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.038 -6.065 -4.457 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.430 -6.203 -6.310 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.667 -4.723 -5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.414 -4.983 -5.467 1.00 0.00 H new ATOM 368 N ASN A 29 8.391 -4.949 -1.123 1.00 0.00 N ATOM 369 CA ASN A 29 9.839 -4.920 -0.841 1.00 0.00 C ATOM 370 C ASN A 29 10.147 -3.606 -0.048 1.00 0.00 C ATOM 371 O ASN A 29 9.262 -2.788 0.118 1.00 0.00 O ATOM 372 CB ASN A 29 10.559 -4.995 -2.196 1.00 0.00 C ATOM 373 CG ASN A 29 10.402 -3.674 -2.945 1.00 0.00 C ATOM 374 OD1 ASN A 29 11.219 -2.787 -2.829 1.00 0.00 O ATOM 375 ND2 ASN A 29 9.362 -3.498 -3.730 1.00 0.00 N ATOM 0 H ASN A 29 7.926 -4.043 -1.076 1.00 0.00 H new ATOM 0 HA ASN A 29 10.181 -5.754 -0.228 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.616 -5.213 -2.044 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.148 -5.811 -2.791 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.248 -2.620 -4.236 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.670 -4.240 -3.833 1.00 0.00 H new ATOM 382 N PRO A 30 11.382 -3.413 0.432 1.00 0.00 N ATOM 383 CA PRO A 30 11.702 -2.223 1.248 1.00 0.00 C ATOM 384 C PRO A 30 11.612 -0.913 0.461 1.00 0.00 C ATOM 385 O PRO A 30 12.247 0.060 0.811 1.00 0.00 O ATOM 386 CB PRO A 30 13.145 -2.449 1.722 1.00 0.00 C ATOM 387 CG PRO A 30 13.563 -3.872 1.245 1.00 0.00 C ATOM 388 CD PRO A 30 12.526 -4.312 0.205 1.00 0.00 C ATOM 0 HA PRO A 30 10.987 -2.119 2.064 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.810 -1.692 1.307 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.211 -2.371 2.807 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.563 -3.856 0.811 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.590 -4.568 2.083 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.913 -4.215 -0.809 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.245 -5.356 0.340 1.00 0.00 H new ATOM 396 N TYR A 31 10.835 -0.903 -0.577 1.00 0.00 N ATOM 397 CA TYR A 31 10.705 0.350 -1.360 1.00 0.00 C ATOM 398 C TYR A 31 9.343 0.406 -2.059 1.00 0.00 C ATOM 399 O TYR A 31 9.162 1.145 -3.006 1.00 0.00 O ATOM 400 CB TYR A 31 11.816 0.373 -2.403 1.00 0.00 C ATOM 401 CG TYR A 31 13.176 0.414 -1.692 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.697 1.612 -1.244 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.895 -0.747 -1.485 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.919 1.647 -0.604 1.00 0.00 C ATOM 405 CE2 TYR A 31 15.116 -0.710 -0.845 1.00 0.00 C ATOM 406 CZ TYR A 31 15.637 0.486 -0.396 1.00 0.00 C ATOM 407 OH TYR A 31 16.859 0.521 0.243 1.00 0.00 O ATOM 0 H TYR A 31 10.290 -1.696 -0.915 1.00 0.00 H new ATOM 0 HA TYR A 31 10.784 1.210 -0.695 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.752 -0.509 -3.040 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.705 1.242 -3.051 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.144 2.527 -1.396 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.498 -1.691 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.317 2.591 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.669 -1.625 -0.694 1.00 0.00 H new ATOM 0 HH TYR A 31 17.222 -0.387 0.304 1.00 0.00 H new ATOM 417 N TYR A 32 8.413 -0.380 -1.574 1.00 0.00 N ATOM 418 CA TYR A 32 7.063 -0.392 -2.208 1.00 0.00 C ATOM 419 C TYR A 32 6.105 -1.292 -1.440 1.00 0.00 C ATOM 420 O TYR A 32 6.440 -2.419 -1.135 1.00 0.00 O ATOM 421 CB TYR A 32 7.198 -0.977 -3.604 1.00 0.00 C ATOM 422 CG TYR A 32 5.830 -1.065 -4.274 1.00 0.00 C ATOM 423 CD1 TYR A 32 5.057 0.056 -4.491 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.359 -2.276 -4.672 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.825 -0.065 -5.102 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.156 -2.409 -5.263 1.00 0.00 C ATOM 427 CZ TYR A 32 3.361 -1.306 -5.493 1.00 0.00 C ATOM 428 OH TYR A 32 2.131 -1.440 -6.102 1.00 0.00 O ATOM 0 H TYR A 32 8.530 -1.005 -0.777 1.00 0.00 H new ATOM 0 HA TYR A 32 6.679 0.628 -2.219 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.865 -0.357 -4.203 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.648 -1.968 -3.549 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.415 1.027 -4.183 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.965 -3.155 -4.510 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.222 0.814 -5.275 1.00 0.00 H new ATOM 0 HE2 TYR A 32 3.811 -3.388 -5.559 1.00 0.00 H new ATOM 0 HH TYR A 32 2.068 -2.324 -6.521 1.00 0.00 H new ATOM 438 N SER A 33 4.940 -0.786 -1.135 1.00 0.00 N ATOM 439 CA SER A 33 3.936 -1.642 -0.439 1.00 0.00 C ATOM 440 C SER A 33 2.588 -1.512 -1.121 1.00 0.00 C ATOM 441 O SER A 33 1.949 -0.478 -1.067 1.00 0.00 O ATOM 442 CB SER A 33 3.800 -1.235 1.005 1.00 0.00 C ATOM 443 OG SER A 33 5.099 -1.425 1.548 1.00 0.00 O ATOM 0 H SER A 33 4.643 0.169 -1.334 1.00 0.00 H new ATOM 0 HA SER A 33 4.277 -2.676 -0.486 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.478 -0.198 1.097 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.060 -1.845 1.522 1.00 0.00 H new ATOM 0 HG SER A 33 5.096 -1.178 2.496 1.00 0.00 H new ATOM 449 N GLN A 34 2.184 -2.581 -1.733 1.00 0.00 N ATOM 450 CA GLN A 34 0.882 -2.581 -2.471 1.00 0.00 C ATOM 451 C GLN A 34 -0.275 -3.092 -1.600 1.00 0.00 C ATOM 452 O GLN A 34 -0.065 -3.803 -0.643 1.00 0.00 O ATOM 453 CB GLN A 34 1.038 -3.506 -3.673 1.00 0.00 C ATOM 454 CG GLN A 34 -0.228 -3.468 -4.519 1.00 0.00 C ATOM 455 CD GLN A 34 0.060 -4.129 -5.864 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.572 -5.230 -5.929 1.00 0.00 O ATOM 457 NE2 GLN A 34 -0.249 -3.493 -6.962 1.00 0.00 N ATOM 0 H GLN A 34 2.696 -3.463 -1.759 1.00 0.00 H new ATOM 0 HA GLN A 34 0.644 -1.559 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.896 -3.199 -4.271 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.232 -4.525 -3.337 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -1.039 -3.988 -4.009 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.553 -2.438 -4.666 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.679 -2.569 -6.913 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.061 -3.920 -7.869 1.00 0.00 H new ATOM 466 N CYS A 35 -1.484 -2.716 -1.971 1.00 0.00 N ATOM 467 CA CYS A 35 -2.679 -3.176 -1.192 1.00 0.00 C ATOM 468 C CYS A 35 -3.384 -4.315 -1.932 1.00 0.00 C ATOM 469 O CYS A 35 -3.809 -4.146 -3.051 1.00 0.00 O ATOM 470 CB CYS A 35 -3.671 -2.014 -1.041 1.00 0.00 C ATOM 471 SG CYS A 35 -3.336 -0.772 0.231 1.00 0.00 S ATOM 0 H CYS A 35 -1.689 -2.117 -2.771 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.344 -3.521 -0.214 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.733 -1.501 -2.001 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.655 -2.439 -0.842 1.00 0.00 H new ATOM 476 N LEU A 36 -3.497 -5.456 -1.292 1.00 0.00 N ATOM 477 CA LEU A 36 -4.178 -6.618 -1.961 1.00 0.00 C ATOM 478 C LEU A 36 -5.038 -7.367 -0.938 1.00 0.00 C ATOM 479 O LEU A 36 -4.534 -7.547 0.159 1.00 0.00 O ATOM 480 CB LEU A 36 -3.136 -7.601 -2.541 1.00 0.00 C ATOM 481 CG LEU A 36 -2.136 -6.868 -3.461 1.00 0.00 C ATOM 482 CD1 LEU A 36 -0.933 -7.782 -3.706 1.00 0.00 C ATOM 483 CD2 LEU A 36 -2.807 -6.542 -4.810 1.00 0.00 C ATOM 484 OXT LEU A 36 -6.146 -7.718 -1.310 1.00 0.00 O ATOM 0 H LEU A 36 -3.153 -5.634 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.798 -6.232 -2.770 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.598 -8.088 -1.728 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.644 -8.386 -3.102 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.816 -5.940 -2.987 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.218 -7.276 -4.355 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.456 -8.018 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.267 -8.703 -4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -2.096 -6.025 -5.454 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.126 -7.467 -5.291 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.674 -5.903 -4.640 1.00 0.00 H new TER 496 LEU A 36