USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 226 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 -53:sc= -0.671! USER MOD Set 1.2: A 34 GLN : amide:sc= -0.997 K(o=-1.7,f=-9!) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -14.7! C(o=-17!,f=-14!) USER MOD Set 2.2: A 5 TYR OH : rot 122:sc= 1.02 USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.999 F(o=-6.1!,f=0.71) USER MOD Set 3.2: A 13 TYR OH : rot 107:sc= 1.71 USER MOD Single : A 3 SER OG : rot 180:sc= -0.211 USER MOD Single : A 7 GLN : amide:sc= -1.28 K(o=-1.3,f=-2.1!) 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 54:sc= 0.323 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.126 K(o=-0.13,f=-0.69) USER MOD Single : A 29 ASN : amide:sc= -3.94! C(o=-3.9!,f=-6.6!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.0192 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 -6.453 4.690 0.077 1.00 0.00 N ATOM 18 CA GLN A 2 -5.891 4.119 -1.179 1.00 0.00 C ATOM 19 C GLN A 2 -6.930 3.253 -1.881 1.00 0.00 C ATOM 20 O GLN A 2 -8.107 3.327 -1.592 1.00 0.00 O ATOM 21 CB GLN A 2 -4.672 3.262 -0.836 1.00 0.00 C ATOM 22 CG GLN A 2 -3.546 3.583 -1.817 1.00 0.00 C ATOM 23 CD GLN A 2 -3.004 4.983 -1.520 1.00 0.00 C ATOM 24 OE1 GLN A 2 -2.246 5.157 -0.476 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 -3.269 5.930 -2.234 1.00 0.00 N flip ATOM 0 HA GLN A 2 -5.605 4.935 -1.843 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -4.349 3.460 0.186 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.928 2.204 -0.890 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -2.749 2.845 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -3.915 3.532 -2.842 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.862 5.801 -3.054 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.898 6.854 -2.014 1.00 0.00 H new ATOM 34 N SER A 3 -6.469 2.451 -2.796 1.00 0.00 N ATOM 35 CA SER A 3 -7.409 1.567 -3.539 1.00 0.00 C ATOM 36 C SER A 3 -6.775 0.199 -3.807 1.00 0.00 C ATOM 37 O SER A 3 -5.635 -0.040 -3.466 1.00 0.00 O ATOM 38 CB SER A 3 -7.757 2.225 -4.861 1.00 0.00 C ATOM 39 OG SER A 3 -7.733 3.617 -4.575 1.00 0.00 O ATOM 0 H SER A 3 -5.488 2.368 -3.062 1.00 0.00 H new ATOM 0 HA SER A 3 -8.306 1.420 -2.937 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.037 1.965 -5.637 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.737 1.909 -5.217 1.00 0.00 H new ATOM 0 HG SER A 3 -7.949 4.122 -5.387 1.00 0.00 H new ATOM 45 N HIS A 4 -7.537 -0.667 -4.418 1.00 0.00 N ATOM 46 CA HIS A 4 -7.016 -2.029 -4.722 1.00 0.00 C ATOM 47 C HIS A 4 -5.778 -1.887 -5.633 1.00 0.00 C ATOM 48 O HIS A 4 -5.804 -1.140 -6.587 1.00 0.00 O ATOM 49 CB HIS A 4 -8.137 -2.799 -5.446 1.00 0.00 C ATOM 50 CG HIS A 4 -7.816 -4.300 -5.570 1.00 0.00 C ATOM 51 ND1 HIS A 4 -6.684 -5.028 -5.220 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.635 -5.154 -5.989 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -6.911 -6.345 -5.461 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -8.152 -6.327 -5.938 1.00 0.00 N flip ATOM 0 H HIS A 4 -8.495 -0.490 -4.719 1.00 0.00 H new ATOM 0 HA HIS A 4 -6.725 -2.564 -3.818 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -9.074 -2.672 -4.903 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -8.284 -2.376 -6.440 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -5.821 -4.636 -4.843 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -9.626 -4.920 -6.348 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.254 -7.188 -5.306 1.00 0.00 H new ATOM 62 N TYR A 5 -4.724 -2.590 -5.303 1.00 0.00 N ATOM 63 CA TYR A 5 -3.464 -2.491 -6.110 1.00 0.00 C ATOM 64 C TYR A 5 -2.870 -1.093 -5.955 1.00 0.00 C ATOM 65 O TYR A 5 -2.117 -0.636 -6.793 1.00 0.00 O ATOM 66 CB TYR A 5 -3.741 -2.766 -7.598 1.00 0.00 C ATOM 67 CG TYR A 5 -4.609 -4.009 -7.746 1.00 0.00 C ATOM 68 CD1 TYR A 5 -4.048 -5.258 -7.607 1.00 0.00 C ATOM 69 CD2 TYR A 5 -5.955 -3.904 -8.022 1.00 0.00 C ATOM 70 CE1 TYR A 5 -4.822 -6.392 -7.741 1.00 0.00 C ATOM 71 CE2 TYR A 5 -6.730 -5.038 -8.159 1.00 0.00 C ATOM 72 CZ TYR A 5 -6.168 -6.291 -8.018 1.00 0.00 C ATOM 73 OH TYR A 5 -6.943 -7.426 -8.150 1.00 0.00 O ATOM 0 H TYR A 5 -4.679 -3.229 -4.510 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.760 -3.239 -5.745 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.241 -1.908 -8.048 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.801 -2.903 -8.132 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.994 -5.351 -7.391 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.406 -2.929 -8.132 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.370 -7.366 -7.628 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.783 -4.944 -8.378 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.679 -7.397 -7.503 1.00 0.00 H new ATOM 83 N GLY A 6 -3.231 -0.446 -4.873 1.00 0.00 N ATOM 84 CA GLY A 6 -2.716 0.921 -4.620 1.00 0.00 C ATOM 85 C GLY A 6 -1.539 0.898 -3.633 1.00 0.00 C ATOM 86 O GLY A 6 -1.406 -0.012 -2.840 1.00 0.00 O ATOM 0 H GLY A 6 -3.860 -0.812 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.397 1.372 -5.560 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.516 1.546 -4.222 1.00 0.00 H new ATOM 90 N GLN A 7 -0.711 1.904 -3.713 1.00 0.00 N ATOM 91 CA GLN A 7 0.462 1.970 -2.795 1.00 0.00 C ATOM 92 C GLN A 7 0.042 2.487 -1.418 1.00 0.00 C ATOM 93 O GLN A 7 -0.472 3.582 -1.304 1.00 0.00 O ATOM 94 CB GLN A 7 1.483 2.937 -3.385 1.00 0.00 C ATOM 95 CG GLN A 7 2.784 2.826 -2.591 1.00 0.00 C ATOM 96 CD GLN A 7 3.904 3.523 -3.352 1.00 0.00 C ATOM 97 OE1 GLN A 7 3.681 4.200 -4.338 1.00 0.00 O ATOM 98 NE2 GLN A 7 5.121 3.377 -2.927 1.00 0.00 N ATOM 0 H GLN A 7 -0.795 2.679 -4.371 1.00 0.00 H new ATOM 0 HA GLN A 7 0.884 0.971 -2.685 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.661 2.704 -4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 7 1.103 3.958 -3.345 1.00 0.00 H new ATOM 0 HG2 GLN A 7 2.662 3.279 -1.607 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.036 1.778 -2.430 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.308 2.809 -2.100 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.891 3.830 -3.419 1.00 0.00 H new ATOM 107 N CYS A 8 0.267 1.689 -0.397 1.00 0.00 N ATOM 108 CA CYS A 8 -0.100 2.125 0.963 1.00 0.00 C ATOM 109 C CYS A 8 1.145 2.426 1.783 1.00 0.00 C ATOM 110 O CYS A 8 1.103 3.222 2.695 1.00 0.00 O ATOM 111 CB CYS A 8 -0.858 1.004 1.653 1.00 0.00 C ATOM 112 SG CYS A 8 -0.357 -0.698 1.296 1.00 0.00 S ATOM 0 H CYS A 8 0.687 0.762 -0.460 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.712 3.024 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.777 1.158 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.912 1.104 1.395 1.00 0.00 H new ATOM 117 N GLY A 9 2.234 1.782 1.454 1.00 0.00 N ATOM 118 CA GLY A 9 3.467 2.029 2.247 1.00 0.00 C ATOM 119 C GLY A 9 4.736 1.868 1.412 1.00 0.00 C ATOM 120 O GLY A 9 4.732 2.070 0.213 1.00 0.00 O ATOM 0 H GLY A 9 2.321 1.112 0.690 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.433 3.036 2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.499 1.338 3.089 1.00 0.00 H new ATOM 124 N GLY A 10 5.795 1.497 2.073 1.00 0.00 N ATOM 125 CA GLY A 10 7.081 1.345 1.367 1.00 0.00 C ATOM 126 C GLY A 10 7.911 2.620 1.541 1.00 0.00 C ATOM 127 O GLY A 10 7.378 3.712 1.526 1.00 0.00 O ATOM 0 H GLY A 10 5.819 1.294 3.072 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.626 0.487 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.907 1.153 0.308 1.00 0.00 H new ATOM 131 N ILE A 11 9.191 2.468 1.702 1.00 0.00 N ATOM 132 CA ILE A 11 10.034 3.677 1.887 1.00 0.00 C ATOM 133 C ILE A 11 9.900 4.589 0.671 1.00 0.00 C ATOM 134 O ILE A 11 9.641 4.136 -0.427 1.00 0.00 O ATOM 135 CB ILE A 11 11.489 3.251 2.077 1.00 0.00 C ATOM 136 CG1 ILE A 11 11.555 2.270 3.253 1.00 0.00 C ATOM 137 CG2 ILE A 11 12.353 4.485 2.390 1.00 0.00 C ATOM 138 CD1 ILE A 11 12.985 1.767 3.411 1.00 0.00 C ATOM 0 H ILE A 11 9.685 1.576 1.714 1.00 0.00 H new ATOM 0 HA ILE A 11 9.705 4.225 2.770 1.00 0.00 H new ATOM 0 HB ILE A 11 11.862 2.778 1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.227 2.761 4.169 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.880 1.432 3.081 1.00 0.00 H new ATOM 0 HG21 ILE A 11 13.390 4.178 2.525 1.00 0.00 H new ATOM 0 HG22 ILE A 11 12.289 5.193 1.564 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.993 4.959 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 11 13.035 1.069 4.247 1.00 0.00 H new ATOM 0 HD12 ILE A 11 13.296 1.261 2.497 1.00 0.00 H new ATOM 0 HD13 ILE A 11 13.648 2.610 3.603 1.00 0.00 H new ATOM 150 N GLY A 12 10.076 5.855 0.894 1.00 0.00 N ATOM 151 CA GLY A 12 9.937 6.817 -0.222 1.00 0.00 C ATOM 152 C GLY A 12 8.460 7.206 -0.409 1.00 0.00 C ATOM 153 O GLY A 12 8.145 8.172 -1.075 1.00 0.00 O ATOM 0 H GLY A 12 10.310 6.264 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.532 7.708 -0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.324 6.377 -1.141 1.00 0.00 H new ATOM 157 N TYR A 13 7.592 6.434 0.190 1.00 0.00 N ATOM 158 CA TYR A 13 6.136 6.729 0.068 1.00 0.00 C ATOM 159 C TYR A 13 5.719 7.799 1.083 1.00 0.00 C ATOM 160 O TYR A 13 6.149 7.779 2.220 1.00 0.00 O ATOM 161 CB TYR A 13 5.353 5.441 0.341 1.00 0.00 C ATOM 162 CG TYR A 13 3.878 5.655 -0.002 1.00 0.00 C ATOM 163 CD1 TYR A 13 3.489 5.904 -1.303 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.912 5.602 0.984 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.161 6.098 -1.611 1.00 0.00 C ATOM 166 CE2 TYR A 13 1.590 5.793 0.675 1.00 0.00 C ATOM 167 CZ TYR A 13 1.201 6.043 -0.624 1.00 0.00 C ATOM 168 OH TYR A 13 -0.129 6.240 -0.930 1.00 0.00 O ATOM 0 H TYR A 13 7.827 5.618 0.755 1.00 0.00 H new ATOM 0 HA TYR A 13 5.925 7.099 -0.935 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.760 4.623 -0.253 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.456 5.156 1.388 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.232 5.947 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.200 5.409 2.007 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.870 6.294 -2.632 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.846 5.747 1.457 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.604 5.384 -0.890 1.00 0.00 H new ATOM 178 N SER A 14 4.887 8.712 0.645 1.00 0.00 N ATOM 179 CA SER A 14 4.422 9.800 1.560 1.00 0.00 C ATOM 180 C SER A 14 2.899 9.939 1.494 1.00 0.00 C ATOM 181 O SER A 14 2.363 11.000 1.741 1.00 0.00 O ATOM 182 CB SER A 14 5.065 11.119 1.119 1.00 0.00 C ATOM 183 OG SER A 14 4.612 11.296 -0.215 1.00 0.00 O ATOM 0 H SER A 14 4.511 8.751 -0.302 1.00 0.00 H new ATOM 0 HA SER A 14 4.709 9.557 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.756 11.946 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.153 11.068 1.167 1.00 0.00 H new ATOM 0 HG SER A 14 4.980 12.129 -0.578 1.00 0.00 H new ATOM 189 N GLY A 15 2.239 8.854 1.167 1.00 0.00 N ATOM 190 CA GLY A 15 0.752 8.882 1.066 1.00 0.00 C ATOM 191 C GLY A 15 0.099 8.096 2.222 1.00 0.00 C ATOM 192 O GLY A 15 0.776 7.598 3.101 1.00 0.00 O ATOM 0 H GLY A 15 2.669 7.951 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 15 0.403 9.915 1.082 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.442 8.456 0.112 1.00 0.00 H new ATOM 196 N PRO A 16 -1.220 8.004 2.188 1.00 0.00 N ATOM 197 CA PRO A 16 -1.967 7.280 3.217 1.00 0.00 C ATOM 198 C PRO A 16 -1.652 5.790 3.169 1.00 0.00 C ATOM 199 O PRO A 16 -1.288 5.267 2.139 1.00 0.00 O ATOM 200 CB PRO A 16 -3.444 7.502 2.879 1.00 0.00 C ATOM 201 CG PRO A 16 -3.496 8.306 1.554 1.00 0.00 C ATOM 202 CD PRO A 16 -2.047 8.619 1.142 1.00 0.00 C ATOM 0 HA PRO A 16 -1.709 7.633 4.215 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.961 6.549 2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -3.944 8.047 3.680 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -3.999 7.731 0.777 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -4.064 9.227 1.687 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.816 8.205 0.160 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.876 9.694 1.083 1.00 0.00 H new ATOM 210 N THR A 17 -1.838 5.139 4.277 1.00 0.00 N ATOM 211 CA THR A 17 -1.527 3.675 4.339 1.00 0.00 C ATOM 212 C THR A 17 -2.784 2.850 4.633 1.00 0.00 C ATOM 213 O THR A 17 -2.707 1.660 4.855 1.00 0.00 O ATOM 214 CB THR A 17 -0.484 3.445 5.438 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.145 3.796 6.650 1.00 0.00 O ATOM 216 CG2 THR A 17 0.685 4.425 5.316 1.00 0.00 C ATOM 0 H THR A 17 -2.190 5.548 5.143 1.00 0.00 H new ATOM 0 HA THR A 17 -1.140 3.353 3.372 1.00 0.00 H new ATOM 0 HB THR A 17 -0.109 2.423 5.385 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.533 3.671 7.405 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.405 4.233 6.111 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.170 4.295 4.348 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.314 5.446 5.401 1.00 0.00 H new ATOM 224 N VAL A 18 -3.916 3.497 4.629 1.00 0.00 N ATOM 225 CA VAL A 18 -5.180 2.748 4.883 1.00 0.00 C ATOM 226 C VAL A 18 -5.750 2.248 3.551 1.00 0.00 C ATOM 227 O VAL A 18 -6.159 3.034 2.720 1.00 0.00 O ATOM 228 CB VAL A 18 -6.194 3.681 5.557 1.00 0.00 C ATOM 229 CG1 VAL A 18 -7.520 2.937 5.735 1.00 0.00 C ATOM 230 CG2 VAL A 18 -5.665 4.097 6.931 1.00 0.00 C ATOM 0 H VAL A 18 -4.022 4.498 4.463 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.979 1.897 5.534 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.345 4.566 4.938 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -8.245 3.595 6.214 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -7.898 2.629 4.760 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.362 2.057 6.358 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -6.384 4.760 7.412 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.519 3.211 7.548 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.714 4.617 6.813 1.00 0.00 H new ATOM 240 N CYS A 19 -5.762 0.951 3.372 1.00 0.00 N ATOM 241 CA CYS A 19 -6.291 0.398 2.088 1.00 0.00 C ATOM 242 C CYS A 19 -7.817 0.301 2.122 1.00 0.00 C ATOM 243 O CYS A 19 -8.408 0.083 3.163 1.00 0.00 O ATOM 244 CB CYS A 19 -5.710 -0.984 1.860 1.00 0.00 C ATOM 245 SG CYS A 19 -3.916 -1.198 2.037 1.00 0.00 S ATOM 0 H CYS A 19 -5.434 0.261 4.047 1.00 0.00 H new ATOM 0 HA CYS A 19 -6.002 1.068 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.197 -1.669 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.986 -1.300 0.854 1.00 0.00 H new ATOM 250 N ALA A 20 -8.424 0.463 0.975 1.00 0.00 N ATOM 251 CA ALA A 20 -9.907 0.377 0.915 1.00 0.00 C ATOM 252 C ALA A 20 -10.388 -0.872 1.649 1.00 0.00 C ATOM 253 O ALA A 20 -9.784 -1.921 1.551 1.00 0.00 O ATOM 254 CB ALA A 20 -10.339 0.286 -0.551 1.00 0.00 C ATOM 0 H ALA A 20 -7.959 0.649 0.086 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.338 1.261 1.385 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.426 0.222 -0.607 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.999 1.173 -1.086 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.900 -0.602 -1.005 1.00 0.00 H new ATOM 260 N SER A 21 -11.462 -0.740 2.371 1.00 0.00 N ATOM 261 CA SER A 21 -11.983 -1.922 3.103 1.00 0.00 C ATOM 262 C SER A 21 -12.026 -3.132 2.172 1.00 0.00 C ATOM 263 O SER A 21 -12.346 -3.009 1.006 1.00 0.00 O ATOM 264 CB SER A 21 -13.386 -1.621 3.605 1.00 0.00 C ATOM 265 OG SER A 21 -13.175 -0.943 4.838 1.00 0.00 O ATOM 0 H SER A 21 -11.995 0.122 2.485 1.00 0.00 H new ATOM 0 HA SER A 21 -11.328 -2.142 3.946 1.00 0.00 H new ATOM 0 HB2 SER A 21 -13.938 -1.001 2.898 1.00 0.00 H new ATOM 0 HB3 SER A 21 -13.964 -2.535 3.746 1.00 0.00 H new ATOM 0 HG SER A 21 -14.040 -0.708 5.234 1.00 0.00 H new ATOM 271 N GLY A 22 -11.702 -4.274 2.708 1.00 0.00 N ATOM 272 CA GLY A 22 -11.702 -5.503 1.875 1.00 0.00 C ATOM 273 C GLY A 22 -10.270 -5.882 1.471 1.00 0.00 C ATOM 274 O GLY A 22 -9.974 -7.037 1.234 1.00 0.00 O ATOM 0 H GLY A 22 -11.438 -4.408 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.159 -6.324 2.428 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.307 -5.344 0.983 1.00 0.00 H new ATOM 278 N THR A 23 -9.418 -4.889 1.401 1.00 0.00 N ATOM 279 CA THR A 23 -7.995 -5.147 1.021 1.00 0.00 C ATOM 280 C THR A 23 -7.064 -4.872 2.200 1.00 0.00 C ATOM 281 O THR A 23 -7.413 -4.156 3.118 1.00 0.00 O ATOM 282 CB THR A 23 -7.616 -4.225 -0.136 1.00 0.00 C ATOM 283 OG1 THR A 23 -8.516 -3.126 -0.040 1.00 0.00 O ATOM 284 CG2 THR A 23 -7.914 -4.877 -1.474 1.00 0.00 C ATOM 0 H THR A 23 -9.646 -3.913 1.590 1.00 0.00 H new ATOM 0 HA THR A 23 -7.892 -6.192 0.728 1.00 0.00 H new ATOM 0 HB THR A 23 -6.558 -3.968 -0.081 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.470 -2.744 0.861 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.634 -4.198 -2.280 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.343 -5.801 -1.564 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.979 -5.100 -1.541 1.00 0.00 H new ATOM 292 N THR A 24 -5.894 -5.451 2.140 1.00 0.00 N ATOM 293 CA THR A 24 -4.899 -5.245 3.238 1.00 0.00 C ATOM 294 C THR A 24 -3.589 -4.760 2.648 1.00 0.00 C ATOM 295 O THR A 24 -3.319 -4.989 1.496 1.00 0.00 O ATOM 296 CB THR A 24 -4.649 -6.571 3.961 1.00 0.00 C ATOM 297 OG1 THR A 24 -5.078 -7.574 3.047 1.00 0.00 O ATOM 298 CG2 THR A 24 -5.538 -6.733 5.191 1.00 0.00 C ATOM 0 H THR A 24 -5.583 -6.057 1.381 1.00 0.00 H new ATOM 0 HA THR A 24 -5.289 -4.508 3.939 1.00 0.00 H new ATOM 0 HB THR A 24 -3.605 -6.626 4.269 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.945 -8.459 3.446 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.325 -7.688 5.671 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.340 -5.922 5.892 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.585 -6.704 4.889 1.00 0.00 H new ATOM 306 N CYS A 25 -2.789 -4.125 3.456 1.00 0.00 N ATOM 307 CA CYS A 25 -1.491 -3.602 2.929 1.00 0.00 C ATOM 308 C CYS A 25 -0.393 -4.658 3.024 1.00 0.00 C ATOM 309 O CYS A 25 0.041 -5.011 4.103 1.00 0.00 O ATOM 310 CB CYS A 25 -1.077 -2.369 3.732 1.00 0.00 C ATOM 311 SG CYS A 25 0.306 -1.391 3.080 1.00 0.00 S ATOM 0 H CYS A 25 -2.969 -3.945 4.444 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.627 -3.340 1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.944 -1.714 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.818 -2.692 4.740 1.00 0.00 H new ATOM 316 N GLN A 26 0.036 -5.137 1.882 1.00 0.00 N ATOM 317 CA GLN A 26 1.117 -6.164 1.867 1.00 0.00 C ATOM 318 C GLN A 26 2.427 -5.543 1.371 1.00 0.00 C ATOM 319 O GLN A 26 2.515 -5.069 0.245 1.00 0.00 O ATOM 320 CB GLN A 26 0.712 -7.307 0.928 1.00 0.00 C ATOM 321 CG GLN A 26 -0.714 -7.754 1.257 1.00 0.00 C ATOM 322 CD GLN A 26 -0.739 -9.275 1.442 1.00 0.00 C ATOM 323 OE1 GLN A 26 -0.018 -10.005 0.787 1.00 0.00 O ATOM 324 NE2 GLN A 26 -1.553 -9.791 2.324 1.00 0.00 N ATOM 0 H GLN A 26 -0.315 -4.861 0.965 1.00 0.00 H new ATOM 0 HA GLN A 26 1.263 -6.545 2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.772 -6.978 -0.110 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.402 -8.144 1.037 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.062 -7.260 2.164 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.393 -7.463 0.455 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.159 -9.184 2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.582 -10.801 2.461 1.00 0.00 H new ATOM 333 N VAL A 27 3.418 -5.545 2.224 1.00 0.00 N ATOM 334 CA VAL A 27 4.725 -4.972 1.821 1.00 0.00 C ATOM 335 C VAL A 27 5.178 -5.617 0.519 1.00 0.00 C ATOM 336 O VAL A 27 5.141 -6.826 0.389 1.00 0.00 O ATOM 337 CB VAL A 27 5.757 -5.280 2.908 1.00 0.00 C ATOM 338 CG1 VAL A 27 7.020 -4.458 2.648 1.00 0.00 C ATOM 339 CG2 VAL A 27 5.184 -4.913 4.275 1.00 0.00 C ATOM 0 H VAL A 27 3.375 -5.916 3.173 1.00 0.00 H new ATOM 0 HA VAL A 27 4.628 -3.895 1.686 1.00 0.00 H new ATOM 0 HB VAL A 27 6.000 -6.342 2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.759 -4.673 3.419 1.00 0.00 H new ATOM 0 HG12 VAL A 27 7.428 -4.718 1.671 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.774 -3.396 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 27 5.920 -5.133 5.049 1.00 0.00 H new ATOM 0 HG22 VAL A 27 4.943 -3.850 4.295 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.280 -5.494 4.458 1.00 0.00 H new ATOM 349 N LEU A 28 5.599 -4.816 -0.423 1.00 0.00 N ATOM 350 CA LEU A 28 6.044 -5.411 -1.706 1.00 0.00 C ATOM 351 C LEU A 28 7.560 -5.597 -1.634 1.00 0.00 C ATOM 352 O LEU A 28 8.083 -6.663 -1.890 1.00 0.00 O ATOM 353 CB LEU A 28 5.722 -4.441 -2.869 1.00 0.00 C ATOM 354 CG LEU A 28 5.532 -5.216 -4.204 1.00 0.00 C ATOM 355 CD1 LEU A 28 6.566 -6.309 -4.362 1.00 0.00 C ATOM 356 CD2 LEU A 28 4.150 -5.810 -4.239 1.00 0.00 C ATOM 0 H LEU A 28 5.652 -3.799 -0.359 1.00 0.00 H new ATOM 0 HA LEU A 28 5.537 -6.361 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.817 -3.879 -2.639 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.529 -3.716 -2.977 1.00 0.00 H new ATOM 0 HG LEU A 28 5.660 -4.516 -5.030 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.403 -6.830 -5.306 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.564 -5.870 -4.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.477 -7.016 -3.537 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.012 -6.355 -5.173 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.026 -6.493 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.410 -5.013 -4.170 1.00 0.00 H new ATOM 368 N ASN A 29 8.218 -4.527 -1.274 1.00 0.00 N ATOM 369 CA ASN A 29 9.701 -4.539 -1.165 1.00 0.00 C ATOM 370 C ASN A 29 10.116 -3.313 -0.284 1.00 0.00 C ATOM 371 O ASN A 29 9.269 -2.508 0.048 1.00 0.00 O ATOM 372 CB ASN A 29 10.267 -4.468 -2.592 1.00 0.00 C ATOM 373 CG ASN A 29 9.610 -3.309 -3.343 1.00 0.00 C ATOM 374 OD1 ASN A 29 9.855 -2.152 -3.062 1.00 0.00 O ATOM 375 ND2 ASN A 29 8.771 -3.581 -4.308 1.00 0.00 N ATOM 0 H ASN A 29 7.781 -3.633 -1.048 1.00 0.00 H new ATOM 0 HA ASN A 29 10.093 -5.440 -0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.348 -4.329 -2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.082 -5.406 -3.115 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.323 -2.823 -4.823 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.564 -4.551 -4.545 1.00 0.00 H new ATOM 382 N PRO A 30 11.395 -3.174 0.087 1.00 0.00 N ATOM 383 CA PRO A 30 11.801 -2.065 0.969 1.00 0.00 C ATOM 384 C PRO A 30 11.659 -0.693 0.293 1.00 0.00 C ATOM 385 O PRO A 30 12.335 0.248 0.655 1.00 0.00 O ATOM 386 CB PRO A 30 13.278 -2.353 1.308 1.00 0.00 C ATOM 387 CG PRO A 30 13.626 -3.735 0.678 1.00 0.00 C ATOM 388 CD PRO A 30 12.507 -4.060 -0.316 1.00 0.00 C ATOM 0 HA PRO A 30 11.165 -2.015 1.853 1.00 0.00 H new ATOM 0 HB2 PRO A 30 13.925 -1.572 0.908 1.00 0.00 H new ATOM 0 HB3 PRO A 30 13.430 -2.371 2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 30 14.592 -3.699 0.175 1.00 0.00 H new ATOM 0 HG3 PRO A 30 13.696 -4.504 1.447 1.00 0.00 H new ATOM 0 HD2 PRO A 30 12.818 -3.867 -1.343 1.00 0.00 H new ATOM 0 HD3 PRO A 30 12.219 -5.110 -0.262 1.00 0.00 H new ATOM 396 N TYR A 31 10.788 -0.608 -0.674 1.00 0.00 N ATOM 397 CA TYR A 31 10.582 0.691 -1.358 1.00 0.00 C ATOM 398 C TYR A 31 9.180 0.752 -1.962 1.00 0.00 C ATOM 399 O TYR A 31 8.893 1.615 -2.767 1.00 0.00 O ATOM 400 CB TYR A 31 11.577 0.792 -2.501 1.00 0.00 C ATOM 401 CG TYR A 31 13.003 0.676 -1.972 1.00 0.00 C ATOM 402 CD1 TYR A 31 13.661 1.782 -1.476 1.00 0.00 C ATOM 403 CD2 TYR A 31 13.657 -0.539 -1.991 1.00 0.00 C ATOM 404 CE1 TYR A 31 14.954 1.675 -1.004 1.00 0.00 C ATOM 405 CE2 TYR A 31 14.948 -0.647 -1.519 1.00 0.00 C ATOM 406 CZ TYR A 31 15.606 0.458 -1.023 1.00 0.00 C ATOM 407 OH TYR A 31 16.901 0.351 -0.559 1.00 0.00 O ATOM 0 H TYR A 31 10.215 -1.379 -1.016 1.00 0.00 H new ATOM 0 HA TYR A 31 10.712 1.499 -0.638 1.00 0.00 H new ATOM 0 HB2 TYR A 31 11.386 0.003 -3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 31 11.450 1.742 -3.020 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.161 2.739 -1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.154 -1.412 -2.379 1.00 0.00 H new ATOM 0 HE1 TYR A 31 15.458 2.548 -0.618 1.00 0.00 H new ATOM 0 HE2 TYR A 31 15.447 -1.604 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 31 17.204 -0.577 -0.645 1.00 0.00 H new ATOM 417 N TYR A 32 8.331 -0.153 -1.559 1.00 0.00 N ATOM 418 CA TYR A 32 6.970 -0.171 -2.158 1.00 0.00 C ATOM 419 C TYR A 32 6.066 -1.174 -1.432 1.00 0.00 C ATOM 420 O TYR A 32 6.453 -2.300 -1.206 1.00 0.00 O ATOM 421 CB TYR A 32 7.157 -0.619 -3.622 1.00 0.00 C ATOM 422 CG TYR A 32 5.825 -0.742 -4.374 1.00 0.00 C ATOM 423 CD1 TYR A 32 4.918 0.294 -4.409 1.00 0.00 C ATOM 424 CD2 TYR A 32 5.526 -1.905 -5.040 1.00 0.00 C ATOM 425 CE1 TYR A 32 3.733 0.159 -5.101 1.00 0.00 C ATOM 426 CE2 TYR A 32 4.345 -2.042 -5.730 1.00 0.00 C ATOM 427 CZ TYR A 32 3.439 -1.011 -5.768 1.00 0.00 C ATOM 428 OH TYR A 32 2.269 -1.138 -6.482 1.00 0.00 O ATOM 0 H TYR A 32 8.516 -0.867 -0.855 1.00 0.00 H new ATOM 0 HA TYR A 32 6.500 0.810 -2.081 1.00 0.00 H new ATOM 0 HB2 TYR A 32 7.797 0.096 -4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 32 7.672 -1.580 -3.642 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.136 1.217 -3.892 1.00 0.00 H new ATOM 0 HD2 TYR A 32 6.229 -2.724 -5.021 1.00 0.00 H new ATOM 0 HE1 TYR A 32 3.029 0.977 -5.121 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.128 -2.966 -6.245 1.00 0.00 H new ATOM 0 HH TYR A 32 1.509 -0.911 -5.907 1.00 0.00 H new ATOM 438 N SER A 33 4.893 -0.733 -1.051 1.00 0.00 N ATOM 439 CA SER A 33 3.936 -1.663 -0.378 1.00 0.00 C ATOM 440 C SER A 33 2.578 -1.566 -1.051 1.00 0.00 C ATOM 441 O SER A 33 1.929 -0.530 -1.005 1.00 0.00 O ATOM 442 CB SER A 33 3.789 -1.300 1.076 1.00 0.00 C ATOM 443 OG SER A 33 5.119 -1.287 1.573 1.00 0.00 O ATOM 0 H SER A 33 4.559 0.223 -1.176 1.00 0.00 H new ATOM 0 HA SER A 33 4.321 -2.680 -0.457 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.310 -0.328 1.196 1.00 0.00 H new ATOM 0 HB3 SER A 33 3.174 -2.026 1.607 1.00 0.00 H new ATOM 0 HG SER A 33 5.110 -1.055 2.525 1.00 0.00 H new ATOM 449 N GLN A 34 2.169 -2.660 -1.638 1.00 0.00 N ATOM 450 CA GLN A 34 0.859 -2.665 -2.382 1.00 0.00 C ATOM 451 C GLN A 34 -0.287 -3.290 -1.555 1.00 0.00 C ATOM 452 O GLN A 34 -0.066 -4.156 -0.731 1.00 0.00 O ATOM 453 CB GLN A 34 1.081 -3.496 -3.660 1.00 0.00 C ATOM 454 CG GLN A 34 -0.174 -3.491 -4.556 1.00 0.00 C ATOM 455 CD GLN A 34 0.039 -2.557 -5.738 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.124 -1.356 -5.589 1.00 0.00 O ATOM 457 NE2 GLN A 34 0.116 -3.067 -6.927 1.00 0.00 N ATOM 0 H GLN A 34 2.674 -3.546 -1.639 1.00 0.00 H new ATOM 0 HA GLN A 34 0.562 -1.639 -2.600 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.929 -3.094 -4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.334 -4.521 -3.390 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.382 -4.500 -4.911 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.042 -3.171 -3.980 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.045 -4.076 -7.055 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.248 -2.459 -7.735 1.00 0.00 H new ATOM 466 N CYS A 35 -1.499 -2.819 -1.805 1.00 0.00 N ATOM 467 CA CYS A 35 -2.684 -3.389 -1.091 1.00 0.00 C ATOM 468 C CYS A 35 -3.362 -4.437 -1.970 1.00 0.00 C ATOM 469 O CYS A 35 -3.879 -4.113 -3.020 1.00 0.00 O ATOM 470 CB CYS A 35 -3.705 -2.283 -0.795 1.00 0.00 C ATOM 471 SG CYS A 35 -3.167 -0.865 0.183 1.00 0.00 S ATOM 0 H CYS A 35 -1.709 -2.072 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.340 -3.839 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.076 -1.908 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.551 -2.740 -0.282 1.00 0.00 H new ATOM 476 N LEU A 36 -3.369 -5.667 -1.512 1.00 0.00 N ATOM 477 CA LEU A 36 -4.004 -6.761 -2.319 1.00 0.00 C ATOM 478 C LEU A 36 -5.130 -7.416 -1.517 1.00 0.00 C ATOM 479 O LEU A 36 -5.490 -6.828 -0.512 1.00 0.00 O ATOM 480 CB LEU A 36 -2.965 -7.827 -2.664 1.00 0.00 C ATOM 481 CG LEU A 36 -1.851 -7.265 -3.597 1.00 0.00 C ATOM 482 CD1 LEU A 36 -2.445 -6.476 -4.795 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.866 -6.373 -2.804 1.00 0.00 C ATOM 484 OXT LEU A 36 -5.568 -8.469 -1.956 1.00 0.00 O ATOM 0 H LEU A 36 -2.966 -5.960 -0.622 1.00 0.00 H new ATOM 0 HA LEU A 36 -4.406 -6.327 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.514 -8.206 -1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.456 -8.670 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.306 -8.120 -3.998 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.635 -6.101 -5.421 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.084 -7.135 -5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.034 -5.638 -4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.097 -5.992 -3.477 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.408 -5.537 -2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.398 -6.961 -2.014 1.00 0.00 H new