USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 236 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= 0 USER MOD Set 1.2: A 34 GLN : amide:sc= 0.718 K(o=0.72,f=-1) USER MOD Set 2.1: A 24 THR OG1 : rot -7:sc= 1.85 USER MOD Set 2.2: A 26 GLN : amide:sc= 0.807 K(o=2.7,f=0.21) USER MOD Set 3.1: A 2 GLN : amide:sc= -0.787 X(o=-0.62,f=-0.85) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.0988 USER MOD Set 3.3: A 13 TYR OH : rot 76:sc= 0.0658 USER MOD Single : A 1 THR N :NH3+ -111:sc= 0.121 (180deg=-0.292) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0888 USER MOD Single : A 4 HIS : no HD1:sc= -1.3 X(o=-1.3,f=-1.2) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0424 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -51:sc= 0.592 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0122 F(o=-1.2!,f=-0.012) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 165:sc= -0.485 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 2.605 -4.590 -9.538 1.00 0.00 N ATOM 2 CA THR A 1 1.462 -3.904 -8.991 1.00 0.00 C ATOM 3 C THR A 1 1.061 -4.606 -7.694 1.00 0.00 C ATOM 4 O THR A 1 0.928 -5.828 -7.671 1.00 0.00 O ATOM 5 CB THR A 1 0.336 -3.950 -10.021 1.00 0.00 C ATOM 6 OG1 THR A 1 0.905 -3.635 -11.306 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.707 -2.909 -9.695 1.00 0.00 C ATOM 0 H1 THR A 1 3.443 -3.978 -9.468 1.00 0.00 H new ATOM 0 H2 THR A 1 2.771 -5.467 -9.005 1.00 0.00 H new ATOM 0 H3 THR A 1 2.427 -4.821 -10.536 1.00 0.00 H new ATOM 0 HA THR A 1 1.685 -2.861 -8.769 1.00 0.00 H new ATOM 0 HB THR A 1 -0.128 -4.936 -10.019 1.00 0.00 H new ATOM 0 HG1 THR A 1 0.203 -3.659 -11.989 1.00 0.00 H new ATOM 0 HG21 THR A 1 -1.506 -2.950 -10.436 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.119 -3.105 -8.705 1.00 0.00 H new ATOM 0 HG23 THR A 1 -0.250 -1.919 -9.709 1.00 0.00 H new ATOM 17 N GLN A 2 0.864 -3.849 -6.635 1.00 0.00 N ATOM 18 CA GLN A 2 0.673 -4.415 -5.319 1.00 0.00 C ATOM 19 C GLN A 2 -0.706 -5.035 -5.169 1.00 0.00 C ATOM 20 O GLN A 2 -1.724 -4.404 -5.442 1.00 0.00 O ATOM 21 CB GLN A 2 0.919 -3.355 -4.258 1.00 0.00 C ATOM 22 CG GLN A 2 1.014 -3.876 -2.829 1.00 0.00 C ATOM 23 CD GLN A 2 2.090 -4.947 -2.633 1.00 0.00 C ATOM 24 OE1 GLN A 2 3.265 -4.652 -2.380 1.00 0.00 O ATOM 25 NE2 GLN A 2 1.695 -6.190 -2.659 1.00 0.00 N ATOM 0 H GLN A 2 0.832 -2.830 -6.663 1.00 0.00 H new ATOM 0 HA GLN A 2 1.397 -5.219 -5.185 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.844 -2.831 -4.499 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.115 -2.621 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.220 -3.040 -2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.048 -4.287 -2.537 1.00 0.00 H new ATOM 0 HE21 GLN A 2 0.722 -6.412 -2.870 1.00 0.00 H new ATOM 0 HE22 GLN A 2 2.359 -6.940 -2.469 1.00 0.00 H new ATOM 34 N SER A 3 -0.715 -6.270 -4.758 1.00 0.00 N ATOM 35 CA SER A 3 -1.905 -7.031 -4.556 1.00 0.00 C ATOM 36 C SER A 3 -2.651 -6.619 -3.260 1.00 0.00 C ATOM 37 O SER A 3 -2.165 -5.780 -2.473 1.00 0.00 O ATOM 38 CB SER A 3 -1.485 -8.480 -4.532 1.00 0.00 C ATOM 39 OG SER A 3 -0.311 -8.618 -3.736 1.00 0.00 O ATOM 0 H SER A 3 0.138 -6.789 -4.548 1.00 0.00 H new ATOM 0 HA SER A 3 -2.619 -6.848 -5.359 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.287 -9.096 -4.127 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.294 -8.832 -5.546 1.00 0.00 H new ATOM 0 HG SER A 3 -0.037 -9.559 -3.718 1.00 0.00 H new ATOM 45 N HIS A 4 -3.809 -7.227 -3.040 1.00 0.00 N ATOM 46 CA HIS A 4 -4.665 -6.917 -1.911 1.00 0.00 C ATOM 47 C HIS A 4 -3.946 -7.260 -0.605 1.00 0.00 C ATOM 48 O HIS A 4 -3.312 -8.302 -0.502 1.00 0.00 O ATOM 49 CB HIS A 4 -5.986 -7.702 -2.033 1.00 0.00 C ATOM 50 CG HIS A 4 -7.105 -7.197 -1.168 1.00 0.00 C ATOM 51 ND1 HIS A 4 -8.265 -7.892 -0.952 1.00 0.00 N ATOM 52 CD2 HIS A 4 -7.271 -6.011 -0.549 1.00 0.00 C ATOM 53 CE1 HIS A 4 -9.093 -7.149 -0.250 1.00 0.00 C ATOM 54 NE2 HIS A 4 -8.507 -6.001 0.005 1.00 0.00 N ATOM 0 H HIS A 4 -4.181 -7.956 -3.649 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.894 -5.851 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.311 -7.678 -3.073 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.796 -8.746 -1.783 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -6.547 -5.211 -0.503 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -10.086 -7.434 0.064 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.915 -5.230 0.533 1.00 0.00 H new ATOM 63 N TYR A 5 -4.013 -6.335 0.352 1.00 0.00 N ATOM 64 CA TYR A 5 -3.379 -6.454 1.674 1.00 0.00 C ATOM 65 C TYR A 5 -1.874 -6.270 1.615 1.00 0.00 C ATOM 66 O TYR A 5 -1.175 -6.446 2.630 1.00 0.00 O ATOM 67 CB TYR A 5 -3.756 -7.748 2.425 1.00 0.00 C ATOM 68 CG TYR A 5 -5.189 -7.798 2.897 1.00 0.00 C ATOM 69 CD1 TYR A 5 -6.171 -8.427 2.149 1.00 0.00 C ATOM 70 CD2 TYR A 5 -5.556 -7.220 4.106 1.00 0.00 C ATOM 71 CE1 TYR A 5 -7.475 -8.482 2.591 1.00 0.00 C ATOM 72 CE2 TYR A 5 -6.856 -7.268 4.552 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.812 -7.901 3.794 1.00 0.00 C ATOM 74 OH TYR A 5 -9.116 -7.954 4.244 1.00 0.00 O ATOM 0 H TYR A 5 -4.521 -5.459 0.231 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.789 -5.630 2.258 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.571 -8.600 1.771 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -3.098 -7.859 3.287 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.910 -8.881 1.205 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -4.807 -6.724 4.706 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.229 -8.978 1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.124 -6.811 5.493 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.182 -7.497 5.109 1.00 0.00 H new ATOM 84 N GLY A 6 -1.386 -5.855 0.473 1.00 0.00 N ATOM 85 CA GLY A 6 0.010 -5.595 0.322 1.00 0.00 C ATOM 86 C GLY A 6 0.312 -4.147 0.593 1.00 0.00 C ATOM 87 O GLY A 6 -0.613 -3.330 0.721 1.00 0.00 O ATOM 0 H GLY A 6 -1.944 -5.692 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.579 -6.225 1.006 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.327 -5.855 -0.688 1.00 0.00 H new ATOM 91 N GLN A 7 1.569 -3.826 0.682 1.00 0.00 N ATOM 92 CA GLN A 7 2.005 -2.480 0.937 1.00 0.00 C ATOM 93 C GLN A 7 2.219 -1.737 -0.361 1.00 0.00 C ATOM 94 O GLN A 7 3.182 -1.992 -1.062 1.00 0.00 O ATOM 95 CB GLN A 7 3.294 -2.501 1.740 1.00 0.00 C ATOM 96 CG GLN A 7 3.848 -1.125 2.065 1.00 0.00 C ATOM 97 CD GLN A 7 5.096 -1.181 2.900 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.297 -2.097 3.678 1.00 0.00 O ATOM 99 NE2 GLN A 7 5.924 -0.198 2.762 1.00 0.00 N ATOM 0 H GLN A 7 2.331 -4.497 0.579 1.00 0.00 H new ATOM 0 HA GLN A 7 1.233 -1.965 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.120 -3.039 2.672 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.046 -3.061 1.184 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.061 -0.596 1.136 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.089 -0.548 2.593 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.721 0.551 2.100 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.781 -0.171 3.315 1.00 0.00 H new ATOM 108 N CYS A 8 1.310 -0.843 -0.679 1.00 0.00 N ATOM 109 CA CYS A 8 1.413 -0.038 -1.889 1.00 0.00 C ATOM 110 C CYS A 8 2.597 0.880 -1.868 1.00 0.00 C ATOM 111 O CYS A 8 3.444 0.832 -2.731 1.00 0.00 O ATOM 112 CB CYS A 8 0.155 0.777 -2.111 1.00 0.00 C ATOM 113 SG CYS A 8 -0.637 1.408 -0.599 1.00 0.00 S ATOM 0 H CYS A 8 0.482 -0.650 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 8 1.543 -0.742 -2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.398 1.623 -2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.566 0.163 -2.650 1.00 0.00 H new ATOM 118 N GLY A 9 2.675 1.703 -0.879 1.00 0.00 N ATOM 119 CA GLY A 9 3.729 2.635 -0.878 1.00 0.00 C ATOM 120 C GLY A 9 3.600 3.662 0.173 1.00 0.00 C ATOM 121 O GLY A 9 2.735 4.540 0.110 1.00 0.00 O ATOM 0 H GLY A 9 2.037 1.745 -0.085 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.672 2.106 -0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.773 3.124 -1.851 1.00 0.00 H new ATOM 125 N GLY A 10 4.405 3.529 1.159 1.00 0.00 N ATOM 126 CA GLY A 10 4.512 4.519 2.167 1.00 0.00 C ATOM 127 C GLY A 10 5.866 5.176 1.965 1.00 0.00 C ATOM 128 O GLY A 10 6.491 4.963 0.912 1.00 0.00 O ATOM 0 H GLY A 10 5.015 2.723 1.292 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.707 5.250 2.084 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.438 4.075 3.160 1.00 0.00 H new ATOM 132 N ILE A 11 6.342 5.912 2.926 1.00 0.00 N ATOM 133 CA ILE A 11 7.660 6.524 2.836 1.00 0.00 C ATOM 134 C ILE A 11 8.751 5.441 2.804 1.00 0.00 C ATOM 135 O ILE A 11 8.930 4.684 3.763 1.00 0.00 O ATOM 136 CB ILE A 11 7.913 7.507 4.017 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.882 8.646 3.985 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.340 8.071 3.966 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.978 9.601 5.156 1.00 0.00 C ATOM 0 H ILE A 11 5.842 6.111 3.793 1.00 0.00 H new ATOM 0 HA ILE A 11 7.699 7.096 1.909 1.00 0.00 H new ATOM 0 HB ILE A 11 7.802 6.958 4.952 1.00 0.00 H new ATOM 0 HG12 ILE A 11 7.007 9.209 3.060 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.881 8.215 3.963 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.491 8.755 4.801 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.057 7.253 4.032 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.486 8.607 3.028 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.216 10.375 5.058 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.822 9.054 6.086 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.965 10.063 5.169 1.00 0.00 H new ATOM 151 N GLY A 12 9.418 5.329 1.679 1.00 0.00 N ATOM 152 CA GLY A 12 10.493 4.378 1.552 1.00 0.00 C ATOM 153 C GLY A 12 10.146 3.255 0.607 1.00 0.00 C ATOM 154 O GLY A 12 10.995 2.440 0.252 1.00 0.00 O ATOM 0 H GLY A 12 9.235 5.883 0.842 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.388 4.888 1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.730 3.966 2.533 1.00 0.00 H new ATOM 158 N TYR A 13 8.910 3.202 0.204 1.00 0.00 N ATOM 159 CA TYR A 13 8.472 2.186 -0.716 1.00 0.00 C ATOM 160 C TYR A 13 8.097 2.881 -2.015 1.00 0.00 C ATOM 161 O TYR A 13 7.159 3.674 -2.050 1.00 0.00 O ATOM 162 CB TYR A 13 7.277 1.420 -0.124 1.00 0.00 C ATOM 163 CG TYR A 13 6.865 0.153 -0.875 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.932 -1.088 -0.256 1.00 0.00 C ATOM 165 CD2 TYR A 13 6.417 0.195 -2.186 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.563 -2.240 -0.920 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.048 -0.948 -2.855 1.00 0.00 C ATOM 168 CZ TYR A 13 6.118 -2.162 -2.219 1.00 0.00 C ATOM 169 OH TYR A 13 5.758 -3.310 -2.895 1.00 0.00 O ATOM 0 H TYR A 13 8.182 3.853 0.498 1.00 0.00 H new ATOM 0 HA TYR A 13 9.261 1.457 -0.902 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.516 1.149 0.905 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.420 2.093 -0.086 1.00 0.00 H new ATOM 0 HD1 TYR A 13 7.279 -1.153 0.765 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.356 1.147 -2.693 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.623 -3.197 -0.423 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.704 -0.891 -3.877 1.00 0.00 H new ATOM 0 HH TYR A 13 4.881 -3.614 -2.580 1.00 0.00 H new ATOM 179 N SER A 14 8.849 2.624 -3.045 1.00 0.00 N ATOM 180 CA SER A 14 8.655 3.264 -4.325 1.00 0.00 C ATOM 181 C SER A 14 8.491 2.245 -5.461 1.00 0.00 C ATOM 182 O SER A 14 8.566 2.592 -6.649 1.00 0.00 O ATOM 183 CB SER A 14 9.833 4.197 -4.568 1.00 0.00 C ATOM 184 OG SER A 14 11.042 3.595 -4.100 1.00 0.00 O ATOM 0 H SER A 14 9.623 1.959 -3.026 1.00 0.00 H new ATOM 0 HA SER A 14 7.727 3.836 -4.309 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.917 4.420 -5.632 1.00 0.00 H new ATOM 0 HB3 SER A 14 9.668 5.145 -4.056 1.00 0.00 H new ATOM 0 HG SER A 14 11.794 4.202 -4.262 1.00 0.00 H new ATOM 190 N GLY A 15 8.247 1.003 -5.094 1.00 0.00 N ATOM 191 CA GLY A 15 8.045 -0.050 -6.072 1.00 0.00 C ATOM 192 C GLY A 15 6.620 -0.048 -6.603 1.00 0.00 C ATOM 193 O GLY A 15 6.170 0.970 -7.139 1.00 0.00 O ATOM 0 H GLY A 15 8.183 0.696 -4.123 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.743 0.080 -6.899 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.265 -1.017 -5.619 1.00 0.00 H new ATOM 197 N PRO A 16 5.896 -1.176 -6.503 1.00 0.00 N ATOM 198 CA PRO A 16 4.476 -1.269 -6.882 1.00 0.00 C ATOM 199 C PRO A 16 3.586 -0.422 -5.967 1.00 0.00 C ATOM 200 O PRO A 16 2.988 -0.922 -5.025 1.00 0.00 O ATOM 201 CB PRO A 16 4.156 -2.762 -6.709 1.00 0.00 C ATOM 202 CG PRO A 16 5.480 -3.428 -6.723 1.00 0.00 C ATOM 203 CD PRO A 16 6.407 -2.474 -6.058 1.00 0.00 C ATOM 0 HA PRO A 16 4.293 -0.898 -7.891 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.627 -2.949 -5.774 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.519 -3.128 -7.514 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.447 -4.379 -6.192 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.801 -3.643 -7.742 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.380 -2.571 -4.973 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.441 -2.631 -6.366 1.00 0.00 H new ATOM 211 N THR A 17 3.540 0.860 -6.253 1.00 0.00 N ATOM 212 CA THR A 17 2.793 1.817 -5.475 1.00 0.00 C ATOM 213 C THR A 17 1.337 1.852 -5.900 1.00 0.00 C ATOM 214 O THR A 17 0.463 2.422 -5.214 1.00 0.00 O ATOM 215 CB THR A 17 3.447 3.207 -5.581 1.00 0.00 C ATOM 216 OG1 THR A 17 3.744 3.497 -6.966 1.00 0.00 O ATOM 217 CG2 THR A 17 4.738 3.248 -4.776 1.00 0.00 C ATOM 0 H THR A 17 4.030 1.272 -7.047 1.00 0.00 H new ATOM 0 HA THR A 17 2.813 1.509 -4.430 1.00 0.00 H new ATOM 0 HB THR A 17 2.755 3.950 -5.185 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.159 4.382 -7.033 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.188 4.237 -4.861 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.521 3.037 -3.729 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.431 2.500 -5.161 1.00 0.00 H new ATOM 225 N VAL A 18 1.080 1.234 -7.021 1.00 0.00 N ATOM 226 CA VAL A 18 -0.238 1.106 -7.541 1.00 0.00 C ATOM 227 C VAL A 18 -0.801 -0.207 -7.048 1.00 0.00 C ATOM 228 O VAL A 18 -0.111 -1.241 -7.082 1.00 0.00 O ATOM 229 CB VAL A 18 -0.237 1.140 -9.091 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.652 1.014 -9.651 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.415 2.423 -9.586 1.00 0.00 C ATOM 0 H VAL A 18 1.798 0.801 -7.602 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.850 1.941 -7.201 1.00 0.00 H new ATOM 0 HB VAL A 18 0.340 0.286 -9.447 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.616 1.041 -10.740 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.089 0.070 -9.326 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.262 1.841 -9.287 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.410 2.436 -10.676 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.141 3.282 -9.210 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.443 2.471 -9.227 1.00 0.00 H new ATOM 241 N CYS A 19 -2.000 -0.168 -6.557 1.00 0.00 N ATOM 242 CA CYS A 19 -2.646 -1.343 -6.055 1.00 0.00 C ATOM 243 C CYS A 19 -3.432 -2.019 -7.150 1.00 0.00 C ATOM 244 O CYS A 19 -3.679 -1.428 -8.223 1.00 0.00 O ATOM 245 CB CYS A 19 -3.575 -0.985 -4.902 1.00 0.00 C ATOM 246 SG CYS A 19 -2.736 -0.227 -3.485 1.00 0.00 S ATOM 0 H CYS A 19 -2.561 0.681 -6.492 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.879 -2.028 -5.694 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.341 -0.301 -5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.087 -1.888 -4.568 1.00 0.00 H new ATOM 251 N ALA A 20 -3.774 -3.263 -6.908 1.00 0.00 N ATOM 252 CA ALA A 20 -4.618 -4.019 -7.791 1.00 0.00 C ATOM 253 C ALA A 20 -5.964 -3.318 -7.936 1.00 0.00 C ATOM 254 O ALA A 20 -6.491 -2.745 -6.957 1.00 0.00 O ATOM 255 CB ALA A 20 -4.804 -5.430 -7.257 1.00 0.00 C ATOM 0 H ALA A 20 -3.469 -3.780 -6.083 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.147 -4.084 -8.772 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.445 -5.994 -7.934 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.834 -5.922 -7.182 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.266 -5.388 -6.271 1.00 0.00 H new ATOM 261 N SER A 21 -6.490 -3.344 -9.136 1.00 0.00 N ATOM 262 CA SER A 21 -7.737 -2.703 -9.479 1.00 0.00 C ATOM 263 C SER A 21 -8.859 -3.157 -8.535 1.00 0.00 C ATOM 264 O SER A 21 -9.236 -4.344 -8.514 1.00 0.00 O ATOM 265 CB SER A 21 -8.077 -3.018 -10.954 1.00 0.00 C ATOM 266 OG SER A 21 -9.248 -2.348 -11.400 1.00 0.00 O ATOM 0 H SER A 21 -6.052 -3.824 -9.922 1.00 0.00 H new ATOM 0 HA SER A 21 -7.638 -1.624 -9.363 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.236 -2.732 -11.586 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.212 -4.093 -11.070 1.00 0.00 H new ATOM 0 HG SER A 21 -9.419 -2.578 -12.337 1.00 0.00 H new ATOM 272 N GLY A 22 -9.362 -2.218 -7.753 1.00 0.00 N ATOM 273 CA GLY A 22 -10.414 -2.509 -6.816 1.00 0.00 C ATOM 274 C GLY A 22 -9.962 -2.430 -5.374 1.00 0.00 C ATOM 275 O GLY A 22 -10.786 -2.477 -4.455 1.00 0.00 O ATOM 0 H GLY A 22 -9.052 -1.246 -7.754 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.235 -1.810 -6.972 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.803 -3.508 -7.014 1.00 0.00 H new ATOM 279 N THR A 23 -8.675 -2.316 -5.156 1.00 0.00 N ATOM 280 CA THR A 23 -8.166 -2.182 -3.812 1.00 0.00 C ATOM 281 C THR A 23 -7.602 -0.785 -3.632 1.00 0.00 C ATOM 282 O THR A 23 -6.923 -0.276 -4.521 1.00 0.00 O ATOM 283 CB THR A 23 -7.107 -3.271 -3.475 1.00 0.00 C ATOM 284 OG1 THR A 23 -5.965 -3.179 -4.342 1.00 0.00 O ATOM 285 CG2 THR A 23 -7.717 -4.652 -3.627 1.00 0.00 C ATOM 0 H THR A 23 -7.964 -2.313 -5.887 1.00 0.00 H new ATOM 0 HA THR A 23 -8.988 -2.332 -3.112 1.00 0.00 H new ATOM 0 HB THR A 23 -6.785 -3.108 -2.446 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.264 -3.152 -5.275 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.969 -5.408 -3.389 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.563 -4.753 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.057 -4.788 -4.653 1.00 0.00 H new ATOM 293 N THR A 24 -7.900 -0.153 -2.532 1.00 0.00 N ATOM 294 CA THR A 24 -7.473 1.207 -2.329 1.00 0.00 C ATOM 295 C THR A 24 -6.193 1.278 -1.532 1.00 0.00 C ATOM 296 O THR A 24 -6.048 0.590 -0.519 1.00 0.00 O ATOM 297 CB THR A 24 -8.570 2.050 -1.637 1.00 0.00 C ATOM 298 OG1 THR A 24 -9.026 1.404 -0.427 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.744 2.273 -2.570 1.00 0.00 C ATOM 0 H THR A 24 -8.436 -0.554 -1.762 1.00 0.00 H new ATOM 0 HA THR A 24 -7.286 1.625 -3.318 1.00 0.00 H new ATOM 0 HB THR A 24 -8.135 3.016 -1.379 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.620 0.515 -0.358 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.504 2.868 -2.063 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.405 2.801 -3.462 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.168 1.311 -2.857 1.00 0.00 H new ATOM 307 N CYS A 25 -5.254 2.064 -1.995 1.00 0.00 N ATOM 308 CA CYS A 25 -4.048 2.274 -1.248 1.00 0.00 C ATOM 309 C CYS A 25 -4.338 3.228 -0.126 1.00 0.00 C ATOM 310 O CYS A 25 -4.692 4.389 -0.353 1.00 0.00 O ATOM 311 CB CYS A 25 -2.911 2.817 -2.118 1.00 0.00 C ATOM 312 SG CYS A 25 -1.374 3.211 -1.186 1.00 0.00 S ATOM 0 H CYS A 25 -5.304 2.565 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.715 1.312 -0.858 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.677 2.084 -2.890 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.255 3.717 -2.627 1.00 0.00 H new ATOM 317 N GLN A 26 -4.265 2.744 1.058 1.00 0.00 N ATOM 318 CA GLN A 26 -4.495 3.537 2.214 1.00 0.00 C ATOM 319 C GLN A 26 -3.212 3.632 3.000 1.00 0.00 C ATOM 320 O GLN A 26 -2.662 2.611 3.436 1.00 0.00 O ATOM 321 CB GLN A 26 -5.614 2.923 3.050 1.00 0.00 C ATOM 322 CG GLN A 26 -6.943 2.832 2.302 1.00 0.00 C ATOM 323 CD GLN A 26 -8.013 2.115 3.085 1.00 0.00 C ATOM 324 OE1 GLN A 26 -8.027 2.140 4.316 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.920 1.482 2.391 1.00 0.00 N ATOM 0 H GLN A 26 -4.040 1.769 1.258 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.808 4.541 1.928 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.315 1.925 3.369 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.753 3.518 3.953 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.288 3.838 2.063 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.786 2.315 1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.876 1.484 1.372 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.673 0.986 2.868 1.00 0.00 H new ATOM 334 N VAL A 27 -2.700 4.829 3.128 1.00 0.00 N ATOM 335 CA VAL A 27 -1.494 5.053 3.883 1.00 0.00 C ATOM 336 C VAL A 27 -1.884 5.076 5.359 1.00 0.00 C ATOM 337 O VAL A 27 -2.507 6.034 5.838 1.00 0.00 O ATOM 338 CB VAL A 27 -0.768 6.374 3.446 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.545 6.562 4.172 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.558 6.406 1.933 1.00 0.00 C ATOM 0 H VAL A 27 -3.103 5.670 2.715 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.776 4.254 3.696 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.416 7.205 3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.015 7.488 3.840 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.363 6.612 5.246 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.205 5.722 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.053 7.331 1.655 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.053 5.555 1.632 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.524 6.355 1.430 1.00 0.00 H new ATOM 350 N LEU A 28 -1.598 3.983 6.041 1.00 0.00 N ATOM 351 CA LEU A 28 -2.019 3.792 7.428 1.00 0.00 C ATOM 352 C LEU A 28 -1.058 4.499 8.346 1.00 0.00 C ATOM 353 O LEU A 28 -1.442 5.258 9.240 1.00 0.00 O ATOM 354 CB LEU A 28 -2.041 2.289 7.778 1.00 0.00 C ATOM 355 CG LEU A 28 -2.839 1.364 6.845 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.787 -0.069 7.345 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.277 1.820 6.719 1.00 0.00 C ATOM 0 H LEU A 28 -1.069 3.201 5.656 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.021 4.202 7.551 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.011 1.933 7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.443 2.182 8.785 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.380 1.411 5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.357 -0.710 6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.751 -0.406 7.376 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.216 -0.121 8.346 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.815 1.146 6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.749 1.812 7.702 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.304 2.831 6.312 1.00 0.00 H new ATOM 369 N ASN A 29 0.182 4.256 8.100 1.00 0.00 N ATOM 370 CA ASN A 29 1.270 4.821 8.840 1.00 0.00 C ATOM 371 C ASN A 29 2.081 5.529 7.796 1.00 0.00 C ATOM 372 O ASN A 29 1.862 5.260 6.627 1.00 0.00 O ATOM 373 CB ASN A 29 2.124 3.714 9.474 1.00 0.00 C ATOM 374 CG ASN A 29 1.384 2.765 10.379 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.903 1.693 9.815 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 1.263 2.980 11.586 1.00 0.00 N flip ATOM 0 H ASN A 29 0.484 3.635 7.350 1.00 0.00 H new ATOM 0 HA ASN A 29 0.930 5.470 9.647 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.592 3.138 8.676 1.00 0.00 H new ATOM 0 HB3 ASN A 29 2.928 4.180 10.044 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.652 3.830 11.994 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.774 2.308 12.177 1.00 0.00 H new ATOM 383 N PRO A 30 3.045 6.390 8.135 1.00 0.00 N ATOM 384 CA PRO A 30 3.772 7.130 7.114 1.00 0.00 C ATOM 385 C PRO A 30 4.582 6.212 6.217 1.00 0.00 C ATOM 386 O PRO A 30 4.708 6.458 5.027 1.00 0.00 O ATOM 387 CB PRO A 30 4.704 8.043 7.898 1.00 0.00 C ATOM 388 CG PRO A 30 4.162 8.046 9.292 1.00 0.00 C ATOM 389 CD PRO A 30 3.535 6.702 9.485 1.00 0.00 C ATOM 0 HA PRO A 30 3.092 7.670 6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.729 7.674 7.874 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.717 9.049 7.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.955 8.216 10.020 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.430 8.842 9.426 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.255 5.964 9.837 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.726 6.731 10.215 1.00 0.00 H new ATOM 397 N TYR A 31 5.113 5.140 6.776 1.00 0.00 N ATOM 398 CA TYR A 31 5.930 4.253 5.992 1.00 0.00 C ATOM 399 C TYR A 31 5.132 3.023 5.561 1.00 0.00 C ATOM 400 O TYR A 31 5.449 2.397 4.549 1.00 0.00 O ATOM 401 CB TYR A 31 7.161 3.809 6.795 1.00 0.00 C ATOM 402 CG TYR A 31 7.971 4.938 7.413 1.00 0.00 C ATOM 403 CD1 TYR A 31 9.015 5.516 6.724 1.00 0.00 C ATOM 404 CD2 TYR A 31 7.698 5.410 8.698 1.00 0.00 C ATOM 405 CE1 TYR A 31 9.770 6.522 7.278 1.00 0.00 C ATOM 406 CE2 TYR A 31 8.450 6.420 9.255 1.00 0.00 C ATOM 407 CZ TYR A 31 9.485 6.968 8.542 1.00 0.00 C ATOM 408 OH TYR A 31 10.244 7.967 9.103 1.00 0.00 O ATOM 0 H TYR A 31 4.993 4.871 7.753 1.00 0.00 H new ATOM 0 HA TYR A 31 6.256 4.793 5.103 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.834 3.140 7.591 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.813 3.231 6.140 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.245 5.171 5.727 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.886 4.977 9.263 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.584 6.959 6.719 1.00 0.00 H new ATOM 0 HE2 TYR A 31 8.226 6.779 10.249 1.00 0.00 H new ATOM 0 HH TYR A 31 9.909 8.166 10.002 1.00 0.00 H new ATOM 418 N TYR A 32 4.097 2.681 6.310 1.00 0.00 N ATOM 419 CA TYR A 32 3.272 1.539 5.953 1.00 0.00 C ATOM 420 C TYR A 32 1.938 1.952 5.340 1.00 0.00 C ATOM 421 O TYR A 32 1.065 2.507 6.024 1.00 0.00 O ATOM 422 CB TYR A 32 3.035 0.579 7.131 1.00 0.00 C ATOM 423 CG TYR A 32 2.312 -0.700 6.714 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.926 -0.836 6.850 1.00 0.00 C ATOM 425 CD2 TYR A 32 3.017 -1.756 6.153 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.285 -1.988 6.438 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.379 -2.909 5.745 1.00 0.00 C ATOM 428 CZ TYR A 32 1.012 -3.018 5.887 1.00 0.00 C ATOM 429 OH TYR A 32 0.364 -4.165 5.462 1.00 0.00 O ATOM 0 H TYR A 32 3.810 3.170 7.158 1.00 0.00 H new ATOM 0 HA TYR A 32 3.844 1.002 5.196 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.993 0.319 7.581 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.451 1.088 7.897 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.351 -0.031 7.282 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.087 -1.673 6.033 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.785 -2.080 6.548 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.947 -3.722 5.317 1.00 0.00 H new ATOM 0 HH TYR A 32 1.020 -4.795 5.096 1.00 0.00 H new ATOM 439 N SER A 33 1.768 1.626 4.106 1.00 0.00 N ATOM 440 CA SER A 33 0.529 1.838 3.413 1.00 0.00 C ATOM 441 C SER A 33 0.035 0.471 2.982 1.00 0.00 C ATOM 442 O SER A 33 0.848 -0.429 2.818 1.00 0.00 O ATOM 443 CB SER A 33 0.781 2.719 2.206 1.00 0.00 C ATOM 444 OG SER A 33 1.460 3.893 2.587 1.00 0.00 O ATOM 0 H SER A 33 2.494 1.196 3.533 1.00 0.00 H new ATOM 0 HA SER A 33 -0.212 2.331 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.369 2.175 1.467 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.166 2.977 1.732 1.00 0.00 H new ATOM 0 HG SER A 33 1.828 4.331 1.791 1.00 0.00 H new ATOM 450 N GLN A 34 -1.245 0.289 2.818 1.00 0.00 N ATOM 451 CA GLN A 34 -1.748 -1.007 2.445 1.00 0.00 C ATOM 452 C GLN A 34 -2.877 -0.871 1.433 1.00 0.00 C ATOM 453 O GLN A 34 -3.596 0.121 1.436 1.00 0.00 O ATOM 454 CB GLN A 34 -2.216 -1.760 3.689 1.00 0.00 C ATOM 455 CG GLN A 34 -2.560 -3.214 3.447 1.00 0.00 C ATOM 456 CD GLN A 34 -2.974 -3.926 4.704 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.541 -3.337 5.609 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.659 -5.188 4.788 1.00 0.00 N ATOM 0 H GLN A 34 -1.955 1.012 2.935 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.946 -1.577 1.976 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.435 -1.705 4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.092 -1.255 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.366 -3.276 2.716 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.697 -3.721 3.014 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.185 -5.648 4.011 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.887 -5.715 5.631 1.00 0.00 H new ATOM 467 N CYS A 35 -2.991 -1.837 0.561 1.00 0.00 N ATOM 468 CA CYS A 35 -4.042 -1.869 -0.432 1.00 0.00 C ATOM 469 C CYS A 35 -5.233 -2.643 0.115 1.00 0.00 C ATOM 470 O CYS A 35 -5.176 -3.874 0.248 1.00 0.00 O ATOM 471 CB CYS A 35 -3.537 -2.550 -1.707 1.00 0.00 C ATOM 472 SG CYS A 35 -2.039 -1.802 -2.413 1.00 0.00 S ATOM 0 H CYS A 35 -2.354 -2.632 0.516 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.343 -0.848 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.337 -3.599 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.329 -2.525 -2.456 1.00 0.00 H new ATOM 477 N LEU A 36 -6.277 -1.944 0.457 1.00 0.00 N ATOM 478 CA LEU A 36 -7.475 -2.551 0.976 1.00 0.00 C ATOM 479 C LEU A 36 -8.575 -2.387 -0.033 1.00 0.00 C ATOM 480 O LEU A 36 -8.969 -3.381 -0.661 1.00 0.00 O ATOM 481 CB LEU A 36 -7.912 -1.966 2.345 1.00 0.00 C ATOM 482 CG LEU A 36 -6.972 -2.172 3.552 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.513 -3.617 3.681 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.809 -1.197 3.549 1.00 0.00 C ATOM 485 OXT LEU A 36 -8.999 -1.238 -0.271 1.00 0.00 O ATOM 0 H LEU A 36 -6.324 -0.928 0.384 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.263 -3.606 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.063 -0.894 2.218 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.881 -2.396 2.599 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.558 -1.950 4.444 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.854 -3.714 4.544 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.380 -4.264 3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.976 -3.910 2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.177 -1.382 4.417 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.224 -1.331 2.639 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.190 -0.176 3.588 1.00 0.00 H new TER 497 LEU A 36