USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 227 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= 1.16 K(o=1.2,f=-0.42) USER MOD Set 2.1: A 24 THR OG1 : rot -4:sc= 1.63 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.587 K(o=1,f=-0.12) USER MOD Set 3.1: A 2 GLN :FLIP amide:sc= -0.908 F(o=-2.7!,f=-1.5) USER MOD Set 3.2: A 3 SER OG : rot 180:sc= 0.0863 USER MOD Set 3.3: A 13 TYR OH : rot 180:sc= -0.705 USER MOD Single : A 4 HIS :FLIP no HE2:sc= -0.267 F(o=-0.95,f=-0.27) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0211 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -57:sc= 1.13 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.09 F(o=-2.4!,f=-0.09) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 159:sc= -0.869 USER MOD ----------------------------------------------------------------- ATOM 17 N GLN A 2 0.678 -3.819 -6.775 1.00 0.00 N ATOM 18 CA GLN A 2 0.582 -4.407 -5.449 1.00 0.00 C ATOM 19 C GLN A 2 -0.777 -5.057 -5.240 1.00 0.00 C ATOM 20 O GLN A 2 -1.820 -4.467 -5.523 1.00 0.00 O ATOM 21 CB GLN A 2 0.851 -3.337 -4.390 1.00 0.00 C ATOM 22 CG GLN A 2 0.953 -3.820 -2.941 1.00 0.00 C ATOM 23 CD GLN A 2 1.991 -4.915 -2.711 1.00 0.00 C ATOM 24 OE1 GLN A 2 1.551 -6.146 -2.645 1.00 0.00 O flip ATOM 25 NE2 GLN A 2 3.166 -4.652 -2.509 1.00 0.00 N flip ATOM 0 HA GLN A 2 1.335 -5.189 -5.354 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.781 -2.829 -4.647 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.056 -2.594 -4.447 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.194 -2.969 -2.304 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.023 -4.189 -2.625 1.00 0.00 H new ATOM 0 HE21 GLN A 2 3.489 -3.686 -2.565 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.824 -5.398 -2.284 1.00 0.00 H new ATOM 34 N SER A 3 -0.745 -6.271 -4.782 1.00 0.00 N ATOM 35 CA SER A 3 -1.917 -7.045 -4.506 1.00 0.00 C ATOM 36 C SER A 3 -2.623 -6.592 -3.210 1.00 0.00 C ATOM 37 O SER A 3 -2.077 -5.798 -2.415 1.00 0.00 O ATOM 38 CB SER A 3 -1.485 -8.500 -4.424 1.00 0.00 C ATOM 39 OG SER A 3 -0.259 -8.598 -3.688 1.00 0.00 O ATOM 0 H SER A 3 0.125 -6.766 -4.584 1.00 0.00 H new ATOM 0 HA SER A 3 -2.650 -6.905 -5.301 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.260 -9.093 -3.939 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.353 -8.907 -5.426 1.00 0.00 H new ATOM 0 HG SER A 3 0.017 -9.537 -3.635 1.00 0.00 H new ATOM 45 N HIS A 4 -3.816 -7.111 -3.016 1.00 0.00 N ATOM 46 CA HIS A 4 -4.659 -6.818 -1.877 1.00 0.00 C ATOM 47 C HIS A 4 -3.950 -7.264 -0.597 1.00 0.00 C ATOM 48 O HIS A 4 -3.397 -8.361 -0.543 1.00 0.00 O ATOM 49 CB HIS A 4 -5.986 -7.567 -2.061 1.00 0.00 C ATOM 50 CG HIS A 4 -7.102 -7.168 -1.145 1.00 0.00 C ATOM 51 ND1 HIS A 4 -7.355 -6.007 -0.512 1.00 0.00 N flip ATOM 52 CD2 HIS A 4 -8.174 -7.981 -0.879 1.00 0.00 C flip ATOM 53 CE1 HIS A 4 -8.556 -6.134 0.110 1.00 0.00 C flip ATOM 54 NE2 HIS A 4 -9.034 -7.336 -0.128 1.00 0.00 N flip ATOM 0 H HIS A 4 -4.240 -7.770 -3.669 1.00 0.00 H new ATOM 0 HA HIS A 4 -4.857 -5.749 -1.801 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -6.319 -7.426 -3.089 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -5.799 -8.633 -1.930 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -6.755 -5.183 -0.501 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -8.292 -8.995 -1.233 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -9.040 -5.372 0.703 1.00 0.00 H new ATOM 63 N TYR A 5 -3.940 -6.377 0.396 1.00 0.00 N ATOM 64 CA TYR A 5 -3.276 -6.569 1.694 1.00 0.00 C ATOM 65 C TYR A 5 -1.767 -6.439 1.601 1.00 0.00 C ATOM 66 O TYR A 5 -1.068 -6.659 2.573 1.00 0.00 O ATOM 67 CB TYR A 5 -3.690 -7.871 2.420 1.00 0.00 C ATOM 68 CG TYR A 5 -5.013 -7.801 3.163 1.00 0.00 C ATOM 69 CD1 TYR A 5 -5.099 -8.223 4.485 1.00 0.00 C ATOM 70 CD2 TYR A 5 -6.162 -7.313 2.562 1.00 0.00 C ATOM 71 CE1 TYR A 5 -6.292 -8.164 5.179 1.00 0.00 C ATOM 72 CE2 TYR A 5 -7.356 -7.249 3.247 1.00 0.00 C ATOM 73 CZ TYR A 5 -7.417 -7.677 4.552 1.00 0.00 C ATOM 74 OH TYR A 5 -8.613 -7.611 5.236 1.00 0.00 O ATOM 0 H TYR A 5 -4.408 -5.474 0.322 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.637 -5.750 2.316 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.745 -8.676 1.687 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.906 -8.138 3.129 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.217 -8.604 4.978 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.121 -6.976 1.537 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.342 -8.497 6.205 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.240 -6.864 2.761 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.306 -7.243 4.649 1.00 0.00 H new ATOM 84 N GLY A 6 -1.283 -6.009 0.467 1.00 0.00 N ATOM 85 CA GLY A 6 0.123 -5.792 0.323 1.00 0.00 C ATOM 86 C GLY A 6 0.460 -4.354 0.612 1.00 0.00 C ATOM 87 O GLY A 6 -0.446 -3.501 0.655 1.00 0.00 O ATOM 0 H GLY A 6 -1.840 -5.805 -0.363 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.670 -6.445 1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.436 -6.050 -0.689 1.00 0.00 H new ATOM 91 N GLN A 7 1.723 -4.077 0.818 1.00 0.00 N ATOM 92 CA GLN A 7 2.176 -2.739 1.097 1.00 0.00 C ATOM 93 C GLN A 7 2.391 -1.975 -0.203 1.00 0.00 C ATOM 94 O GLN A 7 3.388 -2.184 -0.878 1.00 0.00 O ATOM 95 CB GLN A 7 3.484 -2.774 1.896 1.00 0.00 C ATOM 96 CG GLN A 7 3.975 -1.392 2.319 1.00 0.00 C ATOM 97 CD GLN A 7 5.301 -1.404 3.051 1.00 0.00 C ATOM 98 OE1 GLN A 7 5.657 -2.368 3.735 1.00 0.00 O ATOM 99 NE2 GLN A 7 6.026 -0.325 2.928 1.00 0.00 N ATOM 0 H GLN A 7 2.467 -4.775 0.797 1.00 0.00 H new ATOM 0 HA GLN A 7 1.413 -2.233 1.688 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.341 -3.388 2.785 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.255 -3.257 1.295 1.00 0.00 H new ATOM 0 HG2 GLN A 7 4.067 -0.764 1.433 1.00 0.00 H new ATOM 0 HG3 GLN A 7 3.223 -0.931 2.959 1.00 0.00 H new ATOM 0 HE21 GLN A 7 5.695 0.449 2.353 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.924 -0.256 3.407 1.00 0.00 H new ATOM 108 N CYS A 8 1.436 -1.125 -0.559 1.00 0.00 N ATOM 109 CA CYS A 8 1.546 -0.296 -1.766 1.00 0.00 C ATOM 110 C CYS A 8 2.697 0.650 -1.664 1.00 0.00 C ATOM 111 O CYS A 8 3.439 0.842 -2.605 1.00 0.00 O ATOM 112 CB CYS A 8 0.261 0.477 -2.034 1.00 0.00 C ATOM 113 SG CYS A 8 -0.563 1.138 -0.553 1.00 0.00 S ATOM 0 H CYS A 8 0.573 -0.987 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 8 1.719 -0.972 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.487 1.305 -2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.436 -0.177 -2.558 1.00 0.00 H new ATOM 118 N GLY A 9 2.855 1.239 -0.528 1.00 0.00 N ATOM 119 CA GLY A 9 3.954 2.081 -0.374 1.00 0.00 C ATOM 120 C GLY A 9 3.669 3.314 0.368 1.00 0.00 C ATOM 121 O GLY A 9 2.744 4.057 0.055 1.00 0.00 O ATOM 0 H GLY A 9 2.243 1.147 0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.746 1.536 0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.337 2.344 -1.360 1.00 0.00 H new ATOM 125 N GLY A 10 4.409 3.488 1.394 1.00 0.00 N ATOM 126 CA GLY A 10 4.405 4.688 2.120 1.00 0.00 C ATOM 127 C GLY A 10 5.732 5.339 1.826 1.00 0.00 C ATOM 128 O GLY A 10 6.372 4.999 0.804 1.00 0.00 O ATOM 0 H GLY A 10 5.048 2.781 1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.577 5.329 1.815 1.00 0.00 H new ATOM 0 HA3 GLY A 10 4.287 4.501 3.187 1.00 0.00 H new ATOM 132 N ILE A 11 6.176 6.208 2.672 1.00 0.00 N ATOM 133 CA ILE A 11 7.488 6.797 2.524 1.00 0.00 C ATOM 134 C ILE A 11 8.541 5.676 2.633 1.00 0.00 C ATOM 135 O ILE A 11 8.456 4.822 3.522 1.00 0.00 O ATOM 136 CB ILE A 11 7.748 7.860 3.626 1.00 0.00 C ATOM 137 CG1 ILE A 11 6.643 8.921 3.612 1.00 0.00 C ATOM 138 CG2 ILE A 11 9.111 8.519 3.415 1.00 0.00 C ATOM 139 CD1 ILE A 11 6.730 9.916 4.749 1.00 0.00 C ATOM 0 H ILE A 11 5.653 6.536 3.484 1.00 0.00 H new ATOM 0 HA ILE A 11 7.551 7.291 1.555 1.00 0.00 H new ATOM 0 HB ILE A 11 7.745 7.363 4.596 1.00 0.00 H new ATOM 0 HG12 ILE A 11 6.684 9.461 2.666 1.00 0.00 H new ATOM 0 HG13 ILE A 11 5.674 8.423 3.652 1.00 0.00 H new ATOM 0 HG21 ILE A 11 9.280 9.262 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 11 9.893 7.761 3.460 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.133 9.005 2.440 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.913 10.633 4.668 1.00 0.00 H new ATOM 0 HD12 ILE A 11 6.657 9.389 5.700 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.682 10.444 4.699 1.00 0.00 H new ATOM 151 N GLY A 12 9.463 5.633 1.701 1.00 0.00 N ATOM 152 CA GLY A 12 10.506 4.628 1.747 1.00 0.00 C ATOM 153 C GLY A 12 10.224 3.446 0.842 1.00 0.00 C ATOM 154 O GLY A 12 11.061 2.571 0.665 1.00 0.00 O ATOM 0 H GLY A 12 9.516 6.273 0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.454 5.082 1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.620 4.276 2.772 1.00 0.00 H new ATOM 158 N TYR A 13 9.046 3.403 0.282 1.00 0.00 N ATOM 159 CA TYR A 13 8.690 2.342 -0.633 1.00 0.00 C ATOM 160 C TYR A 13 8.602 2.960 -2.016 1.00 0.00 C ATOM 161 O TYR A 13 8.061 4.065 -2.160 1.00 0.00 O ATOM 162 CB TYR A 13 7.347 1.739 -0.218 1.00 0.00 C ATOM 163 CG TYR A 13 6.964 0.444 -0.919 1.00 0.00 C ATOM 164 CD1 TYR A 13 6.493 0.439 -2.224 1.00 0.00 C ATOM 165 CD2 TYR A 13 7.049 -0.768 -0.256 1.00 0.00 C ATOM 166 CE1 TYR A 13 6.123 -0.736 -2.844 1.00 0.00 C ATOM 167 CE2 TYR A 13 6.683 -1.946 -0.870 1.00 0.00 C ATOM 168 CZ TYR A 13 6.221 -1.923 -2.165 1.00 0.00 C ATOM 169 OH TYR A 13 5.843 -3.098 -2.779 1.00 0.00 O ATOM 0 H TYR A 13 8.310 4.091 0.441 1.00 0.00 H new ATOM 0 HA TYR A 13 9.429 1.541 -0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.367 1.558 0.857 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.565 2.476 -0.402 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.415 1.371 -2.764 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.409 -0.791 0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.758 -0.721 -3.860 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.759 -2.882 -0.337 1.00 0.00 H new ATOM 0 HH TYR A 13 5.976 -3.847 -2.161 1.00 0.00 H new ATOM 179 N SER A 14 9.138 2.299 -3.011 1.00 0.00 N ATOM 180 CA SER A 14 9.169 2.870 -4.340 1.00 0.00 C ATOM 181 C SER A 14 8.912 1.841 -5.448 1.00 0.00 C ATOM 182 O SER A 14 9.260 2.067 -6.610 1.00 0.00 O ATOM 183 CB SER A 14 10.506 3.566 -4.528 1.00 0.00 C ATOM 184 OG SER A 14 11.576 2.719 -4.119 1.00 0.00 O ATOM 0 H SER A 14 9.557 1.372 -2.931 1.00 0.00 H new ATOM 0 HA SER A 14 8.353 3.587 -4.426 1.00 0.00 H new ATOM 0 HB2 SER A 14 10.634 3.842 -5.575 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.525 4.490 -3.950 1.00 0.00 H new ATOM 0 HG SER A 14 12.429 3.184 -4.249 1.00 0.00 H new ATOM 190 N GLY A 15 8.295 0.741 -5.104 1.00 0.00 N ATOM 191 CA GLY A 15 7.976 -0.267 -6.089 1.00 0.00 C ATOM 192 C GLY A 15 6.551 -0.118 -6.596 1.00 0.00 C ATOM 193 O GLY A 15 6.174 0.974 -7.059 1.00 0.00 O ATOM 0 H GLY A 15 8.003 0.518 -4.153 1.00 0.00 H new ATOM 0 HA2 GLY A 15 8.671 -0.193 -6.926 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.107 -1.258 -5.653 1.00 0.00 H new ATOM 197 N PRO A 16 5.740 -1.193 -6.537 1.00 0.00 N ATOM 198 CA PRO A 16 4.329 -1.157 -6.924 1.00 0.00 C ATOM 199 C PRO A 16 3.500 -0.357 -5.935 1.00 0.00 C ATOM 200 O PRO A 16 2.970 -0.899 -4.973 1.00 0.00 O ATOM 201 CB PRO A 16 3.896 -2.635 -6.893 1.00 0.00 C ATOM 202 CG PRO A 16 5.156 -3.410 -6.811 1.00 0.00 C ATOM 203 CD PRO A 16 6.130 -2.537 -6.096 1.00 0.00 C ATOM 0 HA PRO A 16 4.187 -0.683 -7.895 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.253 -2.838 -6.037 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.330 -2.898 -7.787 1.00 0.00 H new ATOM 0 HG2 PRO A 16 5.004 -4.346 -6.274 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.520 -3.668 -7.805 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.054 -2.646 -5.014 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.159 -2.770 -6.369 1.00 0.00 H new ATOM 211 N THR A 17 3.445 0.928 -6.157 1.00 0.00 N ATOM 212 CA THR A 17 2.712 1.830 -5.315 1.00 0.00 C ATOM 213 C THR A 17 1.242 1.843 -5.686 1.00 0.00 C ATOM 214 O THR A 17 0.378 2.290 -4.920 1.00 0.00 O ATOM 215 CB THR A 17 3.330 3.230 -5.393 1.00 0.00 C ATOM 216 OG1 THR A 17 3.550 3.599 -6.782 1.00 0.00 O ATOM 217 CG2 THR A 17 4.653 3.252 -4.652 1.00 0.00 C ATOM 0 H THR A 17 3.915 1.383 -6.939 1.00 0.00 H new ATOM 0 HA THR A 17 2.777 1.486 -4.283 1.00 0.00 H new ATOM 0 HB THR A 17 2.645 3.943 -4.934 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.944 4.496 -6.824 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.087 4.250 -4.712 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.489 2.989 -3.607 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.335 2.532 -5.104 1.00 0.00 H new ATOM 225 N VAL A 18 0.968 1.344 -6.858 1.00 0.00 N ATOM 226 CA VAL A 18 -0.368 1.208 -7.334 1.00 0.00 C ATOM 227 C VAL A 18 -0.873 -0.154 -6.904 1.00 0.00 C ATOM 228 O VAL A 18 -0.137 -1.152 -6.998 1.00 0.00 O ATOM 229 CB VAL A 18 -0.425 1.326 -8.883 1.00 0.00 C ATOM 230 CG1 VAL A 18 -1.857 1.224 -9.385 1.00 0.00 C ATOM 231 CG2 VAL A 18 0.197 2.635 -9.349 1.00 0.00 C ATOM 0 H VAL A 18 1.679 1.018 -7.513 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.988 2.003 -6.920 1.00 0.00 H new ATOM 0 HB VAL A 18 0.148 0.498 -9.299 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.869 1.310 -10.472 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.278 0.262 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.453 2.027 -8.951 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.146 2.695 -10.436 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.348 3.472 -8.913 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.239 2.676 -9.032 1.00 0.00 H new ATOM 241 N CYS A 19 -2.070 -0.198 -6.410 1.00 0.00 N ATOM 242 CA CYS A 19 -2.677 -1.427 -5.989 1.00 0.00 C ATOM 243 C CYS A 19 -3.480 -1.996 -7.128 1.00 0.00 C ATOM 244 O CYS A 19 -3.756 -1.289 -8.107 1.00 0.00 O ATOM 245 CB CYS A 19 -3.585 -1.180 -4.796 1.00 0.00 C ATOM 246 SG CYS A 19 -2.736 -0.441 -3.376 1.00 0.00 S ATOM 0 H CYS A 19 -2.661 0.624 -6.285 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.899 -2.132 -5.698 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.401 -0.525 -5.101 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.032 -2.125 -4.489 1.00 0.00 H new ATOM 251 N ALA A 20 -3.799 -3.273 -7.043 1.00 0.00 N ATOM 252 CA ALA A 20 -4.666 -3.908 -8.014 1.00 0.00 C ATOM 253 C ALA A 20 -5.987 -3.155 -8.065 1.00 0.00 C ATOM 254 O ALA A 20 -6.506 -2.723 -7.013 1.00 0.00 O ATOM 255 CB ALA A 20 -4.898 -5.361 -7.655 1.00 0.00 C ATOM 0 H ALA A 20 -3.467 -3.894 -6.305 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.191 -3.879 -8.995 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.552 -5.819 -8.397 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.944 -5.888 -7.637 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.365 -5.423 -6.672 1.00 0.00 H new ATOM 261 N SER A 21 -6.507 -2.970 -9.257 1.00 0.00 N ATOM 262 CA SER A 21 -7.707 -2.189 -9.457 1.00 0.00 C ATOM 263 C SER A 21 -8.867 -2.760 -8.640 1.00 0.00 C ATOM 264 O SER A 21 -9.153 -3.962 -8.695 1.00 0.00 O ATOM 265 CB SER A 21 -8.036 -2.137 -10.942 1.00 0.00 C ATOM 266 OG SER A 21 -6.885 -1.714 -11.678 1.00 0.00 O ATOM 0 H SER A 21 -6.111 -3.356 -10.114 1.00 0.00 H new ATOM 0 HA SER A 21 -7.540 -1.171 -9.106 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.359 -3.119 -11.287 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.864 -1.450 -11.117 1.00 0.00 H new ATOM 0 HG SER A 21 -7.101 -1.684 -12.633 1.00 0.00 H new ATOM 272 N GLY A 22 -9.490 -1.914 -7.862 1.00 0.00 N ATOM 273 CA GLY A 22 -10.544 -2.364 -6.999 1.00 0.00 C ATOM 274 C GLY A 22 -10.154 -2.302 -5.541 1.00 0.00 C ATOM 275 O GLY A 22 -11.020 -2.356 -4.662 1.00 0.00 O ATOM 0 H GLY A 22 -9.286 -0.916 -7.810 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.431 -1.752 -7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.811 -3.388 -7.259 1.00 0.00 H new ATOM 279 N THR A 23 -8.866 -2.189 -5.268 1.00 0.00 N ATOM 280 CA THR A 23 -8.390 -2.084 -3.902 1.00 0.00 C ATOM 281 C THR A 23 -7.736 -0.723 -3.714 1.00 0.00 C ATOM 282 O THR A 23 -7.128 -0.201 -4.649 1.00 0.00 O ATOM 283 CB THR A 23 -7.402 -3.236 -3.536 1.00 0.00 C ATOM 284 OG1 THR A 23 -6.240 -3.216 -4.381 1.00 0.00 O ATOM 285 CG2 THR A 23 -8.087 -4.586 -3.678 1.00 0.00 C ATOM 0 H THR A 23 -8.131 -2.168 -5.975 1.00 0.00 H new ATOM 0 HA THR A 23 -9.240 -2.181 -3.226 1.00 0.00 H new ATOM 0 HB THR A 23 -7.092 -3.082 -2.502 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.516 -3.281 -5.319 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.385 -5.379 -3.419 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.947 -4.630 -3.009 1.00 0.00 H new ATOM 0 HG23 THR A 23 -8.421 -4.718 -4.707 1.00 0.00 H new ATOM 293 N THR A 24 -7.871 -0.140 -2.554 1.00 0.00 N ATOM 294 CA THR A 24 -7.369 1.196 -2.328 1.00 0.00 C ATOM 295 C THR A 24 -6.083 1.197 -1.527 1.00 0.00 C ATOM 296 O THR A 24 -5.951 0.454 -0.553 1.00 0.00 O ATOM 297 CB THR A 24 -8.429 2.076 -1.621 1.00 0.00 C ATOM 298 OG1 THR A 24 -8.891 1.448 -0.394 1.00 0.00 O ATOM 299 CG2 THR A 24 -9.608 2.318 -2.540 1.00 0.00 C ATOM 0 H THR A 24 -8.325 -0.567 -1.746 1.00 0.00 H new ATOM 0 HA THR A 24 -7.152 1.617 -3.310 1.00 0.00 H new ATOM 0 HB THR A 24 -7.962 3.029 -1.372 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.481 0.562 -0.305 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.345 2.938 -2.030 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.268 2.827 -3.442 1.00 0.00 H new ATOM 0 HG23 THR A 24 -10.061 1.364 -2.810 1.00 0.00 H new ATOM 307 N CYS A 25 -5.137 2.008 -1.937 1.00 0.00 N ATOM 308 CA CYS A 25 -3.912 2.141 -1.195 1.00 0.00 C ATOM 309 C CYS A 25 -4.145 3.085 -0.045 1.00 0.00 C ATOM 310 O CYS A 25 -4.325 4.295 -0.237 1.00 0.00 O ATOM 311 CB CYS A 25 -2.758 2.638 -2.070 1.00 0.00 C ATOM 312 SG CYS A 25 -1.204 2.968 -1.153 1.00 0.00 S ATOM 0 H CYS A 25 -5.194 2.583 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.623 1.158 -0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.559 1.897 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.069 3.552 -2.576 1.00 0.00 H new ATOM 317 N GLN A 26 -4.203 2.541 1.123 1.00 0.00 N ATOM 318 CA GLN A 26 -4.438 3.304 2.294 1.00 0.00 C ATOM 319 C GLN A 26 -3.152 3.464 3.057 1.00 0.00 C ATOM 320 O GLN A 26 -2.568 2.478 3.529 1.00 0.00 O ATOM 321 CB GLN A 26 -5.503 2.618 3.139 1.00 0.00 C ATOM 322 CG GLN A 26 -6.846 2.521 2.433 1.00 0.00 C ATOM 323 CD GLN A 26 -7.893 1.794 3.234 1.00 0.00 C ATOM 324 OE1 GLN A 26 -7.879 1.802 4.471 1.00 0.00 O ATOM 325 NE2 GLN A 26 -8.813 1.176 2.553 1.00 0.00 N ATOM 0 H GLN A 26 -4.087 1.542 1.290 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.800 4.297 2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.162 1.616 3.401 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.628 3.166 4.073 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.204 3.526 2.209 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.710 2.011 1.479 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.790 1.192 1.533 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.557 0.675 3.039 1.00 0.00 H new ATOM 334 N VAL A 27 -2.687 4.689 3.143 1.00 0.00 N ATOM 335 CA VAL A 27 -1.486 4.997 3.874 1.00 0.00 C ATOM 336 C VAL A 27 -1.856 5.062 5.352 1.00 0.00 C ATOM 337 O VAL A 27 -2.469 6.035 5.822 1.00 0.00 O ATOM 338 CB VAL A 27 -0.831 6.335 3.384 1.00 0.00 C ATOM 339 CG1 VAL A 27 0.497 6.590 4.065 1.00 0.00 C ATOM 340 CG2 VAL A 27 -0.673 6.344 1.864 1.00 0.00 C ATOM 0 H VAL A 27 -3.132 5.497 2.708 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.737 4.223 3.705 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.504 7.146 3.662 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.920 7.526 3.699 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.347 6.656 5.143 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.182 5.772 3.844 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.216 7.283 1.551 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.038 5.512 1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.652 6.243 1.396 1.00 0.00 H new ATOM 350 N LEU A 28 -1.558 3.992 6.055 1.00 0.00 N ATOM 351 CA LEU A 28 -1.956 3.827 7.444 1.00 0.00 C ATOM 352 C LEU A 28 -0.967 4.537 8.332 1.00 0.00 C ATOM 353 O LEU A 28 -1.330 5.334 9.191 1.00 0.00 O ATOM 354 CB LEU A 28 -2.020 2.331 7.807 1.00 0.00 C ATOM 355 CG LEU A 28 -2.873 1.443 6.885 1.00 0.00 C ATOM 356 CD1 LEU A 28 -2.913 0.013 7.391 1.00 0.00 C ATOM 357 CD2 LEU A 28 -4.275 1.992 6.741 1.00 0.00 C ATOM 0 H LEU A 28 -1.029 3.204 5.681 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.947 4.258 7.589 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.004 1.937 7.817 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.407 2.241 8.822 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.404 1.446 5.901 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.523 -0.593 6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.901 -0.390 7.424 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.345 -0.007 8.392 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.854 1.343 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.751 2.035 7.720 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.231 2.994 6.315 1.00 0.00 H new ATOM 369 N ASN A 29 0.270 4.236 8.113 1.00 0.00 N ATOM 370 CA ASN A 29 1.365 4.896 8.792 1.00 0.00 C ATOM 371 C ASN A 29 2.016 5.649 7.678 1.00 0.00 C ATOM 372 O ASN A 29 1.795 5.274 6.543 1.00 0.00 O ATOM 373 CB ASN A 29 2.410 3.892 9.381 1.00 0.00 C ATOM 374 CG ASN A 29 1.903 2.859 10.397 1.00 0.00 C ATOM 375 OD1 ASN A 29 0.712 2.376 10.236 1.00 0.00 O flip ATOM 376 ND2 ASN A 29 2.632 2.470 11.306 1.00 0.00 N flip ATOM 0 H ASN A 29 0.565 3.518 7.452 1.00 0.00 H new ATOM 0 HA ASN A 29 1.016 5.493 9.635 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.864 3.352 8.550 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.202 4.471 9.856 1.00 0.00 H new ATOM 0 HD21 ASN A 29 3.567 2.864 11.414 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.303 1.753 11.952 1.00 0.00 H new ATOM 383 N PRO A 30 2.844 6.670 7.912 1.00 0.00 N ATOM 384 CA PRO A 30 3.447 7.422 6.799 1.00 0.00 C ATOM 385 C PRO A 30 4.333 6.523 5.936 1.00 0.00 C ATOM 386 O PRO A 30 4.532 6.769 4.758 1.00 0.00 O ATOM 387 CB PRO A 30 4.303 8.480 7.487 1.00 0.00 C ATOM 388 CG PRO A 30 3.778 8.561 8.884 1.00 0.00 C ATOM 389 CD PRO A 30 3.267 7.191 9.220 1.00 0.00 C ATOM 0 HA PRO A 30 2.691 7.841 6.135 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.357 8.201 7.478 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.223 9.442 6.980 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.562 8.865 9.577 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.982 9.302 8.958 1.00 0.00 H new ATOM 0 HD2 PRO A 30 4.041 6.570 9.671 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.438 7.231 9.927 1.00 0.00 H new ATOM 397 N TYR A 31 4.842 5.469 6.542 1.00 0.00 N ATOM 398 CA TYR A 31 5.709 4.545 5.859 1.00 0.00 C ATOM 399 C TYR A 31 4.965 3.239 5.507 1.00 0.00 C ATOM 400 O TYR A 31 5.348 2.530 4.561 1.00 0.00 O ATOM 401 CB TYR A 31 6.943 4.252 6.739 1.00 0.00 C ATOM 402 CG TYR A 31 7.786 5.481 7.065 1.00 0.00 C ATOM 403 CD1 TYR A 31 7.422 6.358 8.082 1.00 0.00 C ATOM 404 CD2 TYR A 31 8.937 5.763 6.350 1.00 0.00 C ATOM 405 CE1 TYR A 31 8.179 7.476 8.364 1.00 0.00 C ATOM 406 CE2 TYR A 31 9.700 6.873 6.628 1.00 0.00 C ATOM 407 CZ TYR A 31 9.319 7.728 7.630 1.00 0.00 C ATOM 408 OH TYR A 31 10.080 8.848 7.893 1.00 0.00 O ATOM 0 H TYR A 31 4.664 5.234 7.518 1.00 0.00 H new ATOM 0 HA TYR A 31 6.036 4.997 4.922 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.610 3.796 7.671 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.571 3.519 6.232 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.532 6.160 8.660 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.243 5.097 5.557 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.881 8.149 9.154 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.596 7.071 6.059 1.00 0.00 H new ATOM 0 HH TYR A 31 10.848 8.872 7.285 1.00 0.00 H new ATOM 418 N TYR A 32 3.900 2.930 6.245 1.00 0.00 N ATOM 419 CA TYR A 32 3.128 1.722 5.981 1.00 0.00 C ATOM 420 C TYR A 32 1.825 2.038 5.272 1.00 0.00 C ATOM 421 O TYR A 32 0.920 2.634 5.863 1.00 0.00 O ATOM 422 CB TYR A 32 2.822 0.919 7.256 1.00 0.00 C ATOM 423 CG TYR A 32 2.187 -0.431 6.961 1.00 0.00 C ATOM 424 CD1 TYR A 32 0.850 -0.691 7.262 1.00 0.00 C ATOM 425 CD2 TYR A 32 2.928 -1.441 6.358 1.00 0.00 C ATOM 426 CE1 TYR A 32 0.284 -1.921 6.972 1.00 0.00 C ATOM 427 CE2 TYR A 32 2.367 -2.665 6.068 1.00 0.00 C ATOM 428 CZ TYR A 32 1.049 -2.901 6.377 1.00 0.00 C ATOM 429 OH TYR A 32 0.489 -4.130 6.087 1.00 0.00 O ATOM 0 H TYR A 32 3.556 3.494 7.022 1.00 0.00 H new ATOM 0 HA TYR A 32 3.757 1.109 5.335 1.00 0.00 H new ATOM 0 HB2 TYR A 32 3.745 0.767 7.815 1.00 0.00 H new ATOM 0 HB3 TYR A 32 2.154 1.498 7.894 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.249 0.076 7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 32 3.964 -1.262 6.112 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.752 -2.112 7.211 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.961 -3.436 5.600 1.00 0.00 H new ATOM 0 HH TYR A 32 1.163 -4.706 5.669 1.00 0.00 H new ATOM 439 N SER A 33 1.705 1.596 4.071 1.00 0.00 N ATOM 440 CA SER A 33 0.494 1.760 3.325 1.00 0.00 C ATOM 441 C SER A 33 0.073 0.391 2.863 1.00 0.00 C ATOM 442 O SER A 33 0.930 -0.418 2.533 1.00 0.00 O ATOM 443 CB SER A 33 0.743 2.665 2.140 1.00 0.00 C ATOM 444 OG SER A 33 1.352 3.866 2.548 1.00 0.00 O ATOM 0 H SER A 33 2.445 1.106 3.569 1.00 0.00 H new ATOM 0 HA SER A 33 -0.287 2.215 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 33 1.380 2.157 1.416 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.200 2.882 1.638 1.00 0.00 H new ATOM 0 HG SER A 33 1.809 4.277 1.785 1.00 0.00 H new ATOM 450 N GLN A 34 -1.193 0.113 2.855 1.00 0.00 N ATOM 451 CA GLN A 34 -1.649 -1.197 2.486 1.00 0.00 C ATOM 452 C GLN A 34 -2.808 -1.085 1.507 1.00 0.00 C ATOM 453 O GLN A 34 -3.565 -0.117 1.548 1.00 0.00 O ATOM 454 CB GLN A 34 -2.048 -1.980 3.743 1.00 0.00 C ATOM 455 CG GLN A 34 -2.322 -3.451 3.499 1.00 0.00 C ATOM 456 CD GLN A 34 -2.620 -4.209 4.768 1.00 0.00 C ATOM 457 OE1 GLN A 34 -3.178 -3.669 5.711 1.00 0.00 O ATOM 458 NE2 GLN A 34 -2.211 -5.445 4.822 1.00 0.00 N ATOM 0 H GLN A 34 -1.932 0.773 3.099 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.844 -1.741 1.991 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.252 -1.888 4.482 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.938 -1.523 4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.165 -3.550 2.816 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.459 -3.900 3.007 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.748 -5.865 4.016 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.353 -5.993 5.671 1.00 0.00 H new ATOM 467 N CYS A 35 -2.911 -2.037 0.620 1.00 0.00 N ATOM 468 CA CYS A 35 -3.976 -2.059 -0.358 1.00 0.00 C ATOM 469 C CYS A 35 -5.182 -2.784 0.198 1.00 0.00 C ATOM 470 O CYS A 35 -5.168 -4.007 0.342 1.00 0.00 O ATOM 471 CB CYS A 35 -3.508 -2.757 -1.628 1.00 0.00 C ATOM 472 SG CYS A 35 -2.020 -2.032 -2.359 1.00 0.00 S ATOM 0 H CYS A 35 -2.262 -2.821 0.551 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.251 -1.031 -0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.316 -3.806 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -4.312 -2.729 -2.363 1.00 0.00 H new ATOM 477 N LEU A 36 -6.194 -2.050 0.532 1.00 0.00 N ATOM 478 CA LEU A 36 -7.410 -2.612 1.042 1.00 0.00 C ATOM 479 C LEU A 36 -8.503 -2.374 0.035 1.00 0.00 C ATOM 480 O LEU A 36 -8.832 -1.200 -0.231 1.00 0.00 O ATOM 481 CB LEU A 36 -7.807 -2.058 2.435 1.00 0.00 C ATOM 482 CG LEU A 36 -6.863 -2.350 3.629 1.00 0.00 C ATOM 483 CD1 LEU A 36 -6.475 -3.819 3.719 1.00 0.00 C ATOM 484 CD2 LEU A 36 -5.652 -1.443 3.641 1.00 0.00 C ATOM 485 OXT LEU A 36 -9.015 -3.349 -0.526 1.00 0.00 O ATOM 0 H LEU A 36 -6.203 -1.033 0.459 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.252 -3.680 1.191 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -7.910 -0.976 2.347 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -8.792 -2.453 2.683 1.00 0.00 H new ATOM 0 HG LEU A 36 -7.434 -2.123 4.529 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.813 -3.969 4.572 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.372 -4.425 3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.961 -4.116 2.805 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.023 -1.688 4.497 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.084 -1.582 2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.976 -0.405 3.714 1.00 0.00 H new