USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 279 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 29 SER OG : rot -38:sc= -0.0803! USER MOD Set 1.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 16 LYS NZ :NH3+ 150:sc= -1.07 (180deg=-1.57) USER MOD Set 2.2: A 20 THR OG1 : rot 94:sc= 0.542 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0493 USER MOD Single : A 12 GLN : amide:sc=-0.000515 K(o=-0.00052,f=-1.2) USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.101) USER MOD Single : A 21 THR OG1 : rot -102:sc= 1.87 USER MOD Single : A 25 THR OG1 : rot -119:sc= 0.501 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.076) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0514 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 -8.862 10.802 0.330 1.00 0.00 N ATOM 43 CA CYS A 4 -8.266 9.939 -0.683 1.00 0.00 C ATOM 44 C CYS A 4 -7.130 9.110 -0.094 1.00 0.00 C ATOM 45 O CYS A 4 -6.874 7.989 -0.533 1.00 0.00 O ATOM 46 CB CYS A 4 -7.746 10.775 -1.854 1.00 0.00 C ATOM 47 SG CYS A 4 -9.033 11.270 -3.045 1.00 0.00 S ATOM 0 HA CYS A 4 -9.038 9.260 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.266 11.671 -1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.979 10.206 -2.380 1.00 0.00 H new ATOM 52 N THR A 5 -6.450 9.669 0.903 1.00 0.00 N ATOM 53 CA THR A 5 -5.339 8.979 1.549 1.00 0.00 C ATOM 54 C THR A 5 -4.231 8.680 0.544 1.00 0.00 C ATOM 55 O THR A 5 -3.921 7.521 0.270 1.00 0.00 O ATOM 56 CB THR A 5 -5.826 7.682 2.198 1.00 0.00 C ATOM 57 OG1 THR A 5 -7.212 7.753 2.483 1.00 0.00 O ATOM 58 CG2 THR A 5 -5.109 7.353 3.490 1.00 0.00 C ATOM 0 H THR A 5 -6.649 10.596 1.280 1.00 0.00 H new ATOM 0 HA THR A 5 -4.935 9.631 2.323 1.00 0.00 H new ATOM 0 HB THR A 5 -5.611 6.898 1.472 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.504 6.914 2.896 1.00 0.00 H new ATOM 0 HG21 THR A 5 -5.502 6.422 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.042 7.242 3.296 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.266 8.158 4.208 1.00 0.00 H new ATOM 66 N THR A 6 -3.639 9.736 -0.004 1.00 0.00 N ATOM 67 CA THR A 6 -2.566 9.593 -0.983 1.00 0.00 C ATOM 68 C THR A 6 -1.436 8.725 -0.437 1.00 0.00 C ATOM 69 O THR A 6 -1.101 8.794 0.746 1.00 0.00 O ATOM 70 CB THR A 6 -2.023 10.967 -1.379 1.00 0.00 C ATOM 71 OG1 THR A 6 -2.150 11.885 -0.307 1.00 0.00 O ATOM 72 CG2 THR A 6 -2.726 11.564 -2.580 1.00 0.00 C ATOM 0 H THR A 6 -3.884 10.702 0.213 1.00 0.00 H new ATOM 0 HA THR A 6 -2.979 9.103 -1.865 1.00 0.00 H new ATOM 0 HB THR A 6 -0.976 10.801 -1.635 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.796 12.757 -0.579 1.00 0.00 H new ATOM 0 HG21 THR A 6 -2.293 12.538 -2.808 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.605 10.903 -3.438 1.00 0.00 H new ATOM 0 HG23 THR A 6 -3.787 11.681 -2.359 1.00 0.00 H new ATOM 80 N GLY A 7 -0.852 7.909 -1.309 1.00 0.00 N ATOM 81 CA GLY A 7 0.233 7.038 -0.899 1.00 0.00 C ATOM 82 C GLY A 7 0.511 5.944 -1.913 1.00 0.00 C ATOM 83 O GLY A 7 -0.176 5.849 -2.930 1.00 0.00 O ATOM 0 H GLY A 7 -1.111 7.836 -2.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.136 7.631 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.011 6.585 0.062 1.00 0.00 H new ATOM 87 N PRO A 8 1.521 5.093 -1.662 1.00 0.00 N ATOM 88 CA PRO A 8 1.877 4.000 -2.572 1.00 0.00 C ATOM 89 C PRO A 8 0.813 2.908 -2.608 1.00 0.00 C ATOM 90 O PRO A 8 0.655 2.214 -3.613 1.00 0.00 O ATOM 91 CB PRO A 8 3.182 3.456 -1.985 1.00 0.00 C ATOM 92 CG PRO A 8 3.130 3.822 -0.542 1.00 0.00 C ATOM 93 CD PRO A 8 2.393 5.131 -0.474 1.00 0.00 C ATOM 0 HA PRO A 8 1.970 4.343 -3.603 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.256 2.377 -2.117 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.050 3.897 -2.474 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.617 3.054 0.037 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.133 3.917 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.815 5.220 0.446 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.077 5.979 -0.504 1.00 0.00 H new ATOM 101 N CYS A 9 0.086 2.761 -1.505 1.00 0.00 N ATOM 102 CA CYS A 9 -0.963 1.753 -1.410 1.00 0.00 C ATOM 103 C CYS A 9 -2.338 2.379 -1.622 1.00 0.00 C ATOM 104 O CYS A 9 -3.302 2.033 -0.939 1.00 0.00 O ATOM 105 CB CYS A 9 -0.909 1.060 -0.047 1.00 0.00 C ATOM 106 SG CYS A 9 -2.020 -0.376 0.103 1.00 0.00 S ATOM 0 H CYS A 9 0.204 3.327 -0.665 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.796 1.013 -2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.114 0.735 0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.163 1.784 0.727 1.00 0.00 H new ATOM 111 N CYS A 10 -2.421 3.304 -2.572 1.00 0.00 N ATOM 112 CA CYS A 10 -3.678 3.980 -2.873 1.00 0.00 C ATOM 113 C CYS A 10 -3.804 4.255 -4.368 1.00 0.00 C ATOM 114 O CYS A 10 -3.058 5.059 -4.926 1.00 0.00 O ATOM 115 CB CYS A 10 -3.771 5.292 -2.092 1.00 0.00 C ATOM 116 SG CYS A 10 -5.404 5.603 -1.344 1.00 0.00 S ATOM 0 H CYS A 10 -1.633 3.603 -3.147 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.496 3.325 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.018 5.287 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.527 6.118 -2.760 1.00 0.00 H new ATOM 121 N ARG A 11 -4.756 3.587 -5.010 1.00 0.00 N ATOM 122 CA ARG A 11 -4.980 3.764 -6.439 1.00 0.00 C ATOM 123 C ARG A 11 -5.519 5.161 -6.731 1.00 0.00 C ATOM 124 O ARG A 11 -6.710 5.336 -6.990 1.00 0.00 O ATOM 125 CB ARG A 11 -5.956 2.707 -6.960 1.00 0.00 C ATOM 126 CG ARG A 11 -5.674 2.271 -8.389 1.00 0.00 C ATOM 127 CD ARG A 11 -6.221 3.271 -9.394 1.00 0.00 C ATOM 128 NE ARG A 11 -5.343 3.420 -10.552 1.00 0.00 N ATOM 129 CZ ARG A 11 -5.120 2.456 -11.442 1.00 0.00 C ATOM 130 NH1 ARG A 11 -5.708 1.273 -11.311 1.00 0.00 N ATOM 131 NH2 ARG A 11 -4.306 2.674 -12.466 1.00 0.00 N ATOM 0 H ARG A 11 -5.384 2.919 -4.564 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.025 3.646 -6.951 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.916 1.834 -6.308 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.971 3.101 -6.903 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.599 2.161 -8.532 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.121 1.293 -8.567 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.208 2.948 -9.726 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.349 4.239 -8.909 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.873 4.315 -10.686 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.335 1.099 -10.525 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -5.533 0.538 -11.996 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.851 3.581 -12.572 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.135 1.935 -13.148 1.00 0.00 H new ATOM 145 N GLN A 12 -4.634 6.153 -6.685 1.00 0.00 N ATOM 146 CA GLN A 12 -5.017 7.539 -6.941 1.00 0.00 C ATOM 147 C GLN A 12 -5.867 8.089 -5.803 1.00 0.00 C ATOM 148 O GLN A 12 -5.458 9.008 -5.094 1.00 0.00 O ATOM 149 CB GLN A 12 -5.780 7.650 -8.264 1.00 0.00 C ATOM 150 CG GLN A 12 -5.468 8.919 -9.042 1.00 0.00 C ATOM 151 CD GLN A 12 -6.376 9.105 -10.242 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.410 8.447 -10.361 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.993 10.006 -11.139 1.00 0.00 N ATOM 0 H GLN A 12 -3.645 6.023 -6.472 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.104 8.131 -7.008 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.543 6.786 -8.884 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -6.850 7.612 -8.061 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.565 9.780 -8.380 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.431 8.890 -9.377 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.128 10.529 -11.000 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.564 10.176 -11.967 1.00 0.00 H new ATOM 162 N CYS A 13 -7.052 7.518 -5.636 1.00 0.00 N ATOM 163 CA CYS A 13 -7.968 7.944 -4.585 1.00 0.00 C ATOM 164 C CYS A 13 -8.796 6.768 -4.075 1.00 0.00 C ATOM 165 O CYS A 13 -9.927 6.944 -3.620 1.00 0.00 O ATOM 166 CB CYS A 13 -8.894 9.046 -5.103 1.00 0.00 C ATOM 167 SG CYS A 13 -8.259 10.735 -4.843 1.00 0.00 S ATOM 0 H CYS A 13 -7.403 6.756 -6.216 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.375 8.335 -3.758 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.063 8.893 -6.169 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.862 8.954 -4.611 1.00 0.00 H new ATOM 172 N LYS A 14 -8.228 5.569 -4.154 1.00 0.00 N ATOM 173 CA LYS A 14 -8.916 4.366 -3.701 1.00 0.00 C ATOM 174 C LYS A 14 -7.944 3.410 -3.019 1.00 0.00 C ATOM 175 O LYS A 14 -6.787 3.292 -3.423 1.00 0.00 O ATOM 176 CB LYS A 14 -9.596 3.667 -4.879 1.00 0.00 C ATOM 177 CG LYS A 14 -10.959 4.244 -5.225 1.00 0.00 C ATOM 178 CD LYS A 14 -11.798 3.255 -6.017 1.00 0.00 C ATOM 179 CE LYS A 14 -11.185 2.969 -7.378 1.00 0.00 C ATOM 180 NZ LYS A 14 -10.382 1.715 -7.374 1.00 0.00 N ATOM 0 H LYS A 14 -7.293 5.405 -4.527 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.675 4.662 -2.977 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.949 3.735 -5.754 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.707 2.608 -4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.483 4.516 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.832 5.159 -5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.892 2.325 -5.456 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.805 3.652 -6.146 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.977 2.891 -8.123 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.551 3.805 -7.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.210 1.410 -8.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.473 1.887 -6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.902 0.971 -6.866 1.00 0.00 H new ATOM 194 N LEU A 15 -8.421 2.729 -1.982 1.00 0.00 N ATOM 195 CA LEU A 15 -7.593 1.782 -1.244 1.00 0.00 C ATOM 196 C LEU A 15 -7.086 0.674 -2.159 1.00 0.00 C ATOM 197 O LEU A 15 -7.865 -0.135 -2.663 1.00 0.00 O ATOM 198 CB LEU A 15 -8.383 1.179 -0.082 1.00 0.00 C ATOM 199 CG LEU A 15 -7.537 0.707 1.101 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.560 -0.373 0.661 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.794 1.879 1.723 1.00 0.00 C ATOM 0 H LEU A 15 -9.376 2.815 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.733 2.322 -0.848 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -9.097 1.921 0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.961 0.334 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.201 0.282 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.966 -0.697 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.113 -1.223 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.900 0.026 -0.109 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.197 1.526 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.140 2.332 0.978 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.512 2.620 2.074 1.00 0.00 H new ATOM 213 N LYS A 16 -5.774 0.642 -2.369 1.00 0.00 N ATOM 214 CA LYS A 16 -5.161 -0.368 -3.223 1.00 0.00 C ATOM 215 C LYS A 16 -5.481 -1.774 -2.715 1.00 0.00 C ATOM 216 O LYS A 16 -5.354 -2.053 -1.523 1.00 0.00 O ATOM 217 CB LYS A 16 -3.645 -0.165 -3.277 1.00 0.00 C ATOM 218 CG LYS A 16 -2.926 -1.172 -4.161 1.00 0.00 C ATOM 219 CD LYS A 16 -2.505 -0.554 -5.485 1.00 0.00 C ATOM 220 CE LYS A 16 -3.654 -0.534 -6.481 1.00 0.00 C ATOM 221 NZ LYS A 16 -3.687 -1.765 -7.316 1.00 0.00 N ATOM 0 H LYS A 16 -5.115 1.304 -1.959 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.571 -0.261 -4.227 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.434 0.841 -3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.242 -0.229 -2.266 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.047 -1.552 -3.640 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.579 -2.025 -4.348 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.150 0.463 -5.317 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.670 -1.118 -5.902 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.598 -0.434 -5.945 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.560 0.340 -7.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.669 -1.974 -7.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.114 -1.619 -8.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.301 -2.563 -6.773 1.00 0.00 H new ATOM 235 N PRO A 17 -5.903 -2.684 -3.613 1.00 0.00 N ATOM 236 CA PRO A 17 -6.240 -4.061 -3.239 1.00 0.00 C ATOM 237 C PRO A 17 -5.141 -4.726 -2.417 1.00 0.00 C ATOM 238 O PRO A 17 -3.953 -4.547 -2.689 1.00 0.00 O ATOM 239 CB PRO A 17 -6.399 -4.766 -4.587 1.00 0.00 C ATOM 240 CG PRO A 17 -6.790 -3.685 -5.534 1.00 0.00 C ATOM 241 CD PRO A 17 -6.086 -2.443 -5.058 1.00 0.00 C ATOM 0 HA PRO A 17 -7.130 -4.105 -2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.470 -5.246 -4.895 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.160 -5.545 -4.539 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.496 -3.934 -6.554 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.871 -3.543 -5.540 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.132 -2.303 -5.566 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.680 -1.548 -5.244 1.00 0.00 H new ATOM 249 N ALA A 18 -5.545 -5.494 -1.409 1.00 0.00 N ATOM 250 CA ALA A 18 -4.595 -6.187 -0.547 1.00 0.00 C ATOM 251 C ALA A 18 -3.678 -7.097 -1.359 1.00 0.00 C ATOM 252 O ALA A 18 -4.081 -7.640 -2.387 1.00 0.00 O ATOM 253 CB ALA A 18 -5.334 -6.991 0.513 1.00 0.00 C ATOM 0 H ALA A 18 -6.524 -5.652 -1.170 1.00 0.00 H new ATOM 0 HA ALA A 18 -3.976 -5.437 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.613 -7.503 1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.942 -6.320 1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -5.977 -7.726 0.029 1.00 0.00 H new ATOM 259 N GLY A 19 -2.445 -7.256 -0.892 1.00 0.00 N ATOM 260 CA GLY A 19 -1.492 -8.099 -1.590 1.00 0.00 C ATOM 261 C GLY A 19 -0.587 -7.308 -2.514 1.00 0.00 C ATOM 262 O GLY A 19 0.526 -7.736 -2.820 1.00 0.00 O ATOM 0 H GLY A 19 -2.088 -6.817 -0.043 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.884 -8.635 -0.861 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.031 -8.849 -2.169 1.00 0.00 H new ATOM 266 N THR A 20 -1.064 -6.150 -2.960 1.00 0.00 N ATOM 267 CA THR A 20 -0.290 -5.297 -3.855 1.00 0.00 C ATOM 268 C THR A 20 0.909 -4.696 -3.129 1.00 0.00 C ATOM 269 O THR A 20 0.756 -3.831 -2.267 1.00 0.00 O ATOM 270 CB THR A 20 -1.172 -4.181 -4.418 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.301 -4.721 -5.081 1.00 0.00 O ATOM 272 CG2 THR A 20 -0.449 -3.283 -5.398 1.00 0.00 C ATOM 0 H THR A 20 -1.983 -5.781 -2.716 1.00 0.00 H new ATOM 0 HA THR A 20 0.076 -5.911 -4.678 1.00 0.00 H new ATOM 0 HB THR A 20 -1.469 -3.584 -3.555 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.057 -4.761 -4.459 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.132 -2.514 -5.759 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.399 -2.812 -4.902 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.093 -3.876 -6.240 1.00 0.00 H new ATOM 280 N THR A 21 2.102 -5.162 -3.484 1.00 0.00 N ATOM 281 CA THR A 21 3.328 -4.671 -2.865 1.00 0.00 C ATOM 282 C THR A 21 3.715 -3.308 -3.433 1.00 0.00 C ATOM 283 O THR A 21 3.699 -3.103 -4.646 1.00 0.00 O ATOM 284 CB THR A 21 4.470 -5.670 -3.075 1.00 0.00 C ATOM 285 OG1 THR A 21 4.005 -6.838 -3.729 1.00 0.00 O ATOM 286 CG2 THR A 21 5.129 -6.102 -1.783 1.00 0.00 C ATOM 0 H THR A 21 2.246 -5.878 -4.196 1.00 0.00 H new ATOM 0 HA THR A 21 3.146 -4.561 -1.796 1.00 0.00 H new ATOM 0 HB THR A 21 5.205 -5.143 -3.684 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.894 -7.558 -3.073 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.929 -6.809 -2.001 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.543 -5.230 -1.277 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.390 -6.578 -1.139 1.00 0.00 H new ATOM 294 N CYS A 22 4.061 -2.381 -2.546 1.00 0.00 N ATOM 295 CA CYS A 22 4.451 -1.038 -2.957 1.00 0.00 C ATOM 296 C CYS A 22 5.899 -1.014 -3.437 1.00 0.00 C ATOM 297 O CYS A 22 6.225 -0.359 -4.426 1.00 0.00 O ATOM 298 CB CYS A 22 4.268 -0.054 -1.800 1.00 0.00 C ATOM 299 SG CYS A 22 5.222 -0.478 -0.306 1.00 0.00 S ATOM 0 H CYS A 22 4.079 -2.536 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 22 3.808 -0.738 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.560 0.942 -2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 22 3.210 -0.006 -1.541 1.00 0.00 H new ATOM 304 N TRP A 23 6.763 -1.733 -2.728 1.00 0.00 N ATOM 305 CA TRP A 23 8.176 -1.795 -3.082 1.00 0.00 C ATOM 306 C TRP A 23 8.446 -2.941 -4.049 1.00 0.00 C ATOM 307 O TRP A 23 8.751 -2.722 -5.221 1.00 0.00 O ATOM 308 CB TRP A 23 9.032 -1.958 -1.824 1.00 0.00 C ATOM 309 CG TRP A 23 10.271 -1.115 -1.834 1.00 0.00 C ATOM 310 CD1 TRP A 23 10.414 0.124 -2.390 1.00 0.00 C ATOM 311 CD2 TRP A 23 11.541 -1.450 -1.265 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.696 0.580 -2.200 1.00 0.00 N ATOM 313 CE2 TRP A 23 12.407 -0.368 -1.512 1.00 0.00 C ATOM 314 CE3 TRP A 23 12.031 -2.559 -0.569 1.00 0.00 C ATOM 315 CZ2 TRP A 23 13.734 -0.364 -1.087 1.00 0.00 C ATOM 316 CZ3 TRP A 23 13.347 -2.554 -0.148 1.00 0.00 C ATOM 317 CH2 TRP A 23 14.186 -1.463 -0.408 1.00 0.00 C ATOM 0 H TRP A 23 6.510 -2.280 -1.906 1.00 0.00 H new ATOM 0 HA TRP A 23 8.442 -0.860 -3.575 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.433 -1.701 -0.950 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.315 -3.005 -1.719 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.634 0.666 -2.904 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.059 1.478 -2.519 1.00 0.00 H new ATOM 0 HE3 TRP A 23 11.392 -3.405 -0.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.383 0.476 -1.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.735 -3.406 0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 23 15.210 -1.490 -0.066 1.00 0.00 H new ATOM 328 N ARG A 24 8.331 -4.162 -3.546 1.00 0.00 N ATOM 329 CA ARG A 24 8.560 -5.351 -4.360 1.00 0.00 C ATOM 330 C ARG A 24 9.981 -5.365 -4.914 1.00 0.00 C ATOM 331 O ARG A 24 10.211 -5.005 -6.069 1.00 0.00 O ATOM 332 CB ARG A 24 7.551 -5.411 -5.508 1.00 0.00 C ATOM 333 CG ARG A 24 7.168 -6.827 -5.908 1.00 0.00 C ATOM 334 CD ARG A 24 8.181 -7.427 -6.869 1.00 0.00 C ATOM 335 NE ARG A 24 8.354 -8.862 -6.655 1.00 0.00 N ATOM 336 CZ ARG A 24 9.352 -9.574 -7.175 1.00 0.00 C ATOM 337 NH1 ARG A 24 10.267 -8.988 -7.938 1.00 0.00 N ATOM 338 NH2 ARG A 24 9.436 -10.874 -6.930 1.00 0.00 N ATOM 0 H ARG A 24 8.080 -4.357 -2.577 1.00 0.00 H new ATOM 0 HA ARG A 24 8.429 -6.227 -3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.651 -4.868 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.968 -4.898 -6.374 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.096 -7.451 -5.017 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.182 -6.821 -6.374 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.857 -7.250 -7.895 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.140 -6.924 -6.746 1.00 0.00 H new ATOM 0 HE ARG A 24 7.670 -9.347 -6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.208 -7.988 -8.128 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.029 -9.538 -8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.736 -11.329 -6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.200 -11.420 -7.328 1.00 0.00 H new ATOM 352 N THR A 25 10.931 -5.784 -4.084 1.00 0.00 N ATOM 353 CA THR A 25 12.329 -5.845 -4.491 1.00 0.00 C ATOM 354 C THR A 25 12.762 -7.286 -4.738 1.00 0.00 C ATOM 355 O THR A 25 12.859 -7.730 -5.882 1.00 0.00 O ATOM 356 CB THR A 25 13.221 -5.205 -3.426 1.00 0.00 C ATOM 357 OG1 THR A 25 12.734 -5.489 -2.127 1.00 0.00 O ATOM 358 CG2 THR A 25 13.325 -3.701 -3.558 1.00 0.00 C ATOM 0 H THR A 25 10.757 -6.086 -3.125 1.00 0.00 H new ATOM 0 HA THR A 25 12.435 -5.290 -5.423 1.00 0.00 H new ATOM 0 HB THR A 25 14.210 -5.637 -3.580 1.00 0.00 H new ATOM 0 HG1 THR A 25 12.513 -4.651 -1.670 1.00 0.00 H new ATOM 0 HG21 THR A 25 13.972 -3.311 -2.772 1.00 0.00 H new ATOM 0 HG22 THR A 25 13.745 -3.449 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 25 12.333 -3.258 -3.465 1.00 0.00 H new ATOM 366 N SER A 26 13.020 -8.010 -3.656 1.00 0.00 N ATOM 367 CA SER A 26 13.442 -9.403 -3.749 1.00 0.00 C ATOM 368 C SER A 26 13.611 -10.015 -2.362 1.00 0.00 C ATOM 369 O SER A 26 13.256 -11.171 -2.135 1.00 0.00 O ATOM 370 CB SER A 26 14.754 -9.510 -4.529 1.00 0.00 C ATOM 371 OG SER A 26 15.632 -8.449 -4.198 1.00 0.00 O ATOM 0 H SER A 26 12.944 -7.656 -2.703 1.00 0.00 H new ATOM 0 HA SER A 26 12.666 -9.956 -4.278 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.233 -10.464 -4.311 1.00 0.00 H new ATOM 0 HB3 SER A 26 14.547 -9.494 -5.599 1.00 0.00 H new ATOM 0 HG SER A 26 16.463 -8.541 -4.708 1.00 0.00 H new ATOM 377 N VAL A 27 14.154 -9.229 -1.440 1.00 0.00 N ATOM 378 CA VAL A 27 14.371 -9.690 -0.074 1.00 0.00 C ATOM 379 C VAL A 27 13.159 -9.394 0.804 1.00 0.00 C ATOM 380 O VAL A 27 12.866 -10.132 1.745 1.00 0.00 O ATOM 381 CB VAL A 27 15.621 -9.035 0.548 1.00 0.00 C ATOM 382 CG1 VAL A 27 15.458 -7.524 0.616 1.00 0.00 C ATOM 383 CG2 VAL A 27 15.899 -9.613 1.928 1.00 0.00 C ATOM 0 H VAL A 27 14.452 -8.269 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 27 14.524 -10.768 -0.122 1.00 0.00 H new ATOM 0 HB VAL A 27 16.477 -9.255 -0.090 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.351 -7.081 1.058 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.316 -7.128 -0.389 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.590 -7.279 1.228 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.785 -9.138 2.350 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.044 -9.429 2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 27 16.068 -10.687 1.846 1.00 0.00 H new ATOM 393 N SER A 28 12.458 -8.309 0.490 1.00 0.00 N ATOM 394 CA SER A 28 11.277 -7.915 1.250 1.00 0.00 C ATOM 395 C SER A 28 10.058 -7.802 0.341 1.00 0.00 C ATOM 396 O SER A 28 10.168 -7.921 -0.879 1.00 0.00 O ATOM 397 CB SER A 28 11.524 -6.583 1.960 1.00 0.00 C ATOM 398 OG SER A 28 11.349 -5.492 1.073 1.00 0.00 O ATOM 0 H SER A 28 12.687 -7.687 -0.285 1.00 0.00 H new ATOM 0 HA SER A 28 11.081 -8.686 1.996 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.840 -6.484 2.803 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.535 -6.566 2.367 1.00 0.00 H new ATOM 0 HG SER A 28 11.511 -4.652 1.551 1.00 0.00 H new ATOM 404 N SER A 29 8.896 -7.572 0.944 1.00 0.00 N ATOM 405 CA SER A 29 7.655 -7.443 0.189 1.00 0.00 C ATOM 406 C SER A 29 6.569 -6.788 1.035 1.00 0.00 C ATOM 407 O SER A 29 5.905 -7.450 1.833 1.00 0.00 O ATOM 408 CB SER A 29 7.183 -8.815 -0.295 1.00 0.00 C ATOM 409 OG SER A 29 8.278 -9.620 -0.696 1.00 0.00 O ATOM 0 H SER A 29 8.788 -7.471 1.953 1.00 0.00 H new ATOM 0 HA SER A 29 7.849 -6.808 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 29 6.633 -9.315 0.502 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.493 -8.692 -1.130 1.00 0.00 H new ATOM 0 HG SER A 29 8.947 -9.062 -1.145 1.00 0.00 H new ATOM 415 N HIS A 30 6.393 -5.483 0.856 1.00 0.00 N ATOM 416 CA HIS A 30 5.386 -4.737 1.603 1.00 0.00 C ATOM 417 C HIS A 30 4.036 -4.787 0.896 1.00 0.00 C ATOM 418 O HIS A 30 3.621 -3.820 0.257 1.00 0.00 O ATOM 419 CB HIS A 30 5.828 -3.284 1.784 1.00 0.00 C ATOM 420 CG HIS A 30 7.151 -3.142 2.470 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.310 -2.481 3.670 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.383 -3.580 2.118 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.582 -2.518 4.026 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.253 -3.180 3.102 1.00 0.00 N ATOM 0 H HIS A 30 6.934 -4.920 0.200 1.00 0.00 H new ATOM 0 HA HIS A 30 5.279 -5.201 2.583 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.882 -2.805 0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.071 -2.751 2.359 1.00 0.00 H new ATOM 0 HD2 HIS A 30 8.634 -4.140 1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.001 -2.081 4.920 1.00 0.00 H new ATOM 0 HE2 HIS A 30 10.256 -3.365 3.117 1.00 0.00 H new ATOM 433 N TYR A 31 3.354 -5.922 1.014 1.00 0.00 N ATOM 434 CA TYR A 31 2.049 -6.099 0.386 1.00 0.00 C ATOM 435 C TYR A 31 1.008 -5.187 1.028 1.00 0.00 C ATOM 436 O TYR A 31 1.149 -4.785 2.183 1.00 0.00 O ATOM 437 CB TYR A 31 1.602 -7.558 0.495 1.00 0.00 C ATOM 438 CG TYR A 31 2.618 -8.544 -0.037 1.00 0.00 C ATOM 439 CD1 TYR A 31 3.033 -8.496 -1.361 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.161 -9.523 0.786 1.00 0.00 C ATOM 441 CE1 TYR A 31 3.961 -9.396 -1.851 1.00 0.00 C ATOM 442 CE2 TYR A 31 4.089 -10.426 0.304 1.00 0.00 C ATOM 443 CZ TYR A 31 4.486 -10.358 -1.015 1.00 0.00 C ATOM 444 OH TYR A 31 5.410 -11.256 -1.498 1.00 0.00 O ATOM 0 H TYR A 31 3.683 -6.733 1.538 1.00 0.00 H new ATOM 0 HA TYR A 31 2.140 -5.831 -0.667 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.397 -7.789 1.540 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.666 -7.684 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.624 -7.743 -2.019 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.853 -9.579 1.820 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.273 -9.346 -2.884 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.501 -11.181 0.957 1.00 0.00 H new ATOM 0 HH TYR A 31 5.680 -11.866 -0.780 1.00 0.00 H new ATOM 454 N CYS A 32 -0.036 -4.866 0.272 1.00 0.00 N ATOM 455 CA CYS A 32 -1.101 -4.003 0.767 1.00 0.00 C ATOM 456 C CYS A 32 -2.073 -4.789 1.639 1.00 0.00 C ATOM 457 O CYS A 32 -2.347 -5.961 1.380 1.00 0.00 O ATOM 458 CB CYS A 32 -1.851 -3.362 -0.401 1.00 0.00 C ATOM 459 SG CYS A 32 -1.105 -1.812 -1.003 1.00 0.00 S ATOM 0 H CYS A 32 -0.167 -5.191 -0.686 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.648 -3.218 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.897 -4.075 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -2.878 -3.163 -0.094 1.00 0.00 H new ATOM 464 N THR A 33 -2.591 -4.137 2.674 1.00 0.00 N ATOM 465 CA THR A 33 -3.534 -4.778 3.583 1.00 0.00 C ATOM 466 C THR A 33 -4.977 -4.453 3.200 1.00 0.00 C ATOM 467 O THR A 33 -5.905 -4.732 3.959 1.00 0.00 O ATOM 468 CB THR A 33 -3.265 -4.335 5.022 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.776 -3.034 5.250 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.794 -4.319 5.378 1.00 0.00 C ATOM 0 H THR A 33 -2.374 -3.167 2.904 1.00 0.00 H new ATOM 0 HA THR A 33 -3.394 -5.856 3.507 1.00 0.00 H new ATOM 0 HB THR A 33 -3.766 -5.072 5.649 1.00 0.00 H new ATOM 0 HG1 THR A 33 -3.596 -2.769 6.176 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.673 -3.996 6.412 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.380 -5.321 5.260 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.268 -3.629 4.718 1.00 0.00 H new ATOM 478 N GLY A 34 -5.162 -3.863 2.020 1.00 0.00 N ATOM 479 CA GLY A 34 -6.497 -3.515 1.563 1.00 0.00 C ATOM 480 C GLY A 34 -7.313 -2.794 2.621 1.00 0.00 C ATOM 481 O GLY A 34 -8.541 -2.871 2.626 1.00 0.00 O ATOM 0 H GLY A 34 -4.411 -3.620 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.420 -2.884 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.021 -4.422 1.263 1.00 0.00 H new ATOM 485 N ARG A 35 -6.628 -2.094 3.520 1.00 0.00 N ATOM 486 CA ARG A 35 -7.299 -1.359 4.588 1.00 0.00 C ATOM 487 C ARG A 35 -6.818 0.086 4.643 1.00 0.00 C ATOM 488 O ARG A 35 -7.617 1.014 4.763 1.00 0.00 O ATOM 489 CB ARG A 35 -7.056 -2.042 5.935 1.00 0.00 C ATOM 490 CG ARG A 35 -7.776 -3.372 6.082 1.00 0.00 C ATOM 491 CD ARG A 35 -6.973 -4.351 6.923 1.00 0.00 C ATOM 492 NE ARG A 35 -7.760 -5.521 7.304 1.00 0.00 N ATOM 493 CZ ARG A 35 -8.702 -5.506 8.244 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.976 -4.386 8.901 1.00 0.00 N ATOM 495 NH2 ARG A 35 -9.372 -6.615 8.529 1.00 0.00 N ATOM 0 H ARG A 35 -5.611 -2.020 3.531 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.368 -1.357 4.376 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.986 -2.202 6.064 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -7.377 -1.374 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.751 -3.210 6.542 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.956 -3.800 5.096 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.094 -4.672 6.364 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.614 -3.848 7.821 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.577 -6.401 6.822 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.464 -3.531 8.687 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.699 -4.381 9.620 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.165 -7.479 8.028 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.094 -6.604 9.249 1.00 0.00 H new ATOM 509 N SER A 36 -5.507 0.267 4.554 1.00 0.00 N ATOM 510 CA SER A 36 -4.912 1.599 4.593 1.00 0.00 C ATOM 511 C SER A 36 -4.231 1.928 3.268 1.00 0.00 C ATOM 512 O SER A 36 -4.004 1.045 2.441 1.00 0.00 O ATOM 513 CB SER A 36 -3.902 1.696 5.737 1.00 0.00 C ATOM 514 OG SER A 36 -4.556 1.727 6.994 1.00 0.00 O ATOM 0 H SER A 36 -4.833 -0.492 4.454 1.00 0.00 H new ATOM 0 HA SER A 36 -5.710 2.322 4.761 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.222 0.845 5.699 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.296 2.594 5.616 1.00 0.00 H new ATOM 0 HG SER A 36 -3.888 1.787 7.709 1.00 0.00 H new ATOM 520 N CYS A 37 -3.907 3.202 3.075 1.00 0.00 N ATOM 521 CA CYS A 37 -3.250 3.644 1.850 1.00 0.00 C ATOM 522 C CYS A 37 -1.796 4.025 2.116 1.00 0.00 C ATOM 523 O CYS A 37 -1.188 4.768 1.345 1.00 0.00 O ATOM 524 CB CYS A 37 -4.002 4.831 1.245 1.00 0.00 C ATOM 525 SG CYS A 37 -5.458 4.356 0.257 1.00 0.00 S ATOM 0 H CYS A 37 -4.088 3.945 3.749 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.262 2.816 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.321 5.494 2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.318 5.400 0.615 1.00 0.00 H new ATOM 530 N GLU A 38 -1.244 3.509 3.210 1.00 0.00 N ATOM 531 CA GLU A 38 0.139 3.791 3.575 1.00 0.00 C ATOM 532 C GLU A 38 0.908 2.496 3.818 1.00 0.00 C ATOM 533 O GLU A 38 0.660 1.789 4.796 1.00 0.00 O ATOM 534 CB GLU A 38 0.190 4.671 4.826 1.00 0.00 C ATOM 535 CG GLU A 38 -0.466 6.029 4.640 1.00 0.00 C ATOM 536 CD GLU A 38 -0.647 6.773 5.949 1.00 0.00 C ATOM 537 OE1 GLU A 38 0.253 6.684 6.811 1.00 0.00 O ATOM 538 OE2 GLU A 38 -1.687 7.444 6.112 1.00 0.00 O ATOM 0 H GLU A 38 -1.734 2.893 3.859 1.00 0.00 H new ATOM 0 HA GLU A 38 0.608 4.323 2.747 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.300 4.149 5.648 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.231 4.816 5.116 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.141 6.632 3.964 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.438 5.897 4.164 1.00 0.00 H new ATOM 545 N CYS A 39 1.840 2.188 2.922 1.00 0.00 N ATOM 546 CA CYS A 39 2.643 0.976 3.037 1.00 0.00 C ATOM 547 C CYS A 39 3.359 0.918 4.386 1.00 0.00 C ATOM 548 O CYS A 39 3.766 1.948 4.926 1.00 0.00 O ATOM 549 CB CYS A 39 3.665 0.907 1.900 1.00 0.00 C ATOM 550 SG CYS A 39 3.799 -0.735 1.119 1.00 0.00 S ATOM 0 H CYS A 39 2.058 2.762 2.107 1.00 0.00 H new ATOM 0 HA CYS A 39 1.972 0.120 2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.395 1.639 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.643 1.195 2.287 1.00 0.00 H new ATOM 555 N PRO A 40 3.523 -0.291 4.951 1.00 0.00 N ATOM 556 CA PRO A 40 4.194 -0.475 6.242 1.00 0.00 C ATOM 557 C PRO A 40 5.571 0.180 6.278 1.00 0.00 C ATOM 558 O PRO A 40 6.049 0.698 5.268 1.00 0.00 O ATOM 559 CB PRO A 40 4.322 -1.995 6.367 1.00 0.00 C ATOM 560 CG PRO A 40 3.226 -2.539 5.517 1.00 0.00 C ATOM 561 CD PRO A 40 3.069 -1.572 4.377 1.00 0.00 C ATOM 0 HA PRO A 40 3.637 -0.014 7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.297 -2.340 6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.217 -2.317 7.403 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.473 -3.536 5.152 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.299 -2.628 6.084 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.672 -1.863 3.517 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.035 -1.516 4.037 1.00 0.00 H new ATOM 569 N SER A 41 6.203 0.153 7.446 1.00 0.00 N ATOM 570 CA SER A 41 7.526 0.743 7.613 1.00 0.00 C ATOM 571 C SER A 41 8.594 -0.339 7.734 1.00 0.00 C ATOM 572 O SER A 41 9.736 -0.148 7.319 1.00 0.00 O ATOM 573 CB SER A 41 7.553 1.644 8.849 1.00 0.00 C ATOM 574 OG SER A 41 7.313 0.898 10.030 1.00 0.00 O ATOM 0 H SER A 41 5.821 -0.271 8.291 1.00 0.00 H new ATOM 0 HA SER A 41 7.743 1.343 6.729 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.521 2.141 8.919 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.800 2.426 8.750 1.00 0.00 H new ATOM 0 HG SER A 41 7.337 1.497 10.806 1.00 0.00 H new ATOM 580 N TYR A 42 8.213 -1.477 8.307 1.00 0.00 N ATOM 581 CA TYR A 42 9.138 -2.590 8.483 1.00 0.00 C ATOM 582 C TYR A 42 8.944 -3.638 7.389 1.00 0.00 C ATOM 583 O TYR A 42 7.873 -3.730 6.790 1.00 0.00 O ATOM 584 CB TYR A 42 8.942 -3.230 9.859 1.00 0.00 C ATOM 585 CG TYR A 42 7.493 -3.497 10.202 1.00 0.00 C ATOM 586 CD1 TYR A 42 6.742 -4.406 9.468 1.00 0.00 C ATOM 587 CD2 TYR A 42 6.878 -2.840 11.260 1.00 0.00 C ATOM 588 CE1 TYR A 42 5.418 -4.653 9.779 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.555 -3.081 11.577 1.00 0.00 C ATOM 590 CZ TYR A 42 4.829 -3.988 10.834 1.00 0.00 C ATOM 591 OH TYR A 42 3.512 -4.231 11.146 1.00 0.00 O ATOM 0 H TYR A 42 7.271 -1.652 8.657 1.00 0.00 H new ATOM 0 HA TYR A 42 10.154 -2.201 8.412 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.494 -4.169 9.896 1.00 0.00 H new ATOM 0 HB3 TYR A 42 9.372 -2.577 10.619 1.00 0.00 H new ATOM 0 HD1 TYR A 42 7.200 -4.928 8.641 1.00 0.00 H new ATOM 0 HD2 TYR A 42 7.443 -2.129 11.844 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.848 -5.363 9.199 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.092 -2.562 12.403 1.00 0.00 H new ATOM 0 HH TYR A 42 3.252 -3.683 11.915 1.00 0.00 H new ATOM 601 N PRO A 43 9.983 -4.445 7.115 1.00 0.00 N ATOM 602 CA PRO A 43 9.922 -5.489 6.088 1.00 0.00 C ATOM 603 C PRO A 43 9.009 -6.643 6.489 1.00 0.00 C ATOM 604 O PRO A 43 9.068 -7.131 7.617 1.00 0.00 O ATOM 605 CB PRO A 43 11.371 -5.967 5.979 1.00 0.00 C ATOM 606 CG PRO A 43 11.972 -5.658 7.306 1.00 0.00 C ATOM 607 CD PRO A 43 11.297 -4.403 7.784 1.00 0.00 C ATOM 0 HA PRO A 43 9.512 -5.114 5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.421 -7.034 5.761 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.898 -5.452 5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 43 11.813 -6.478 8.007 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.049 -5.514 7.223 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.195 -4.390 8.869 1.00 0.00 H new ATOM 0 HD3 PRO A 43 11.861 -3.513 7.506 1.00 0.00 H new ATOM 615 N GLY A 44 8.164 -7.074 5.558 1.00 0.00 N ATOM 616 CA GLY A 44 7.251 -8.167 5.834 1.00 0.00 C ATOM 617 C GLY A 44 7.973 -9.445 6.214 1.00 0.00 C ATOM 618 O GLY A 44 8.665 -10.016 5.346 1.00 0.00 O ATOM 619 OXT GLY A 44 7.846 -9.874 7.380 1.00 0.00 O ATOM 0 H GLY A 44 8.095 -6.686 4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 44 6.579 -7.879 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 44 6.633 -8.350 4.955 1.00 0.00 H new