USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 207 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 13 GLN : amide:sc= 0.173 K(o=0.35,f=-0.41) USER MOD Set 1.2: A 29 THR OG1 : rot 160:sc= 0.174 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 65:sc= 0.569 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot -35:sc= 0.312 USER MOD Single : A 24 TYR OH : rot 87:sc= 0.281 USER MOD Single : A 28 SER OG : rot -30:sc= 0.184 USER MOD ----------------------------------------------------------------- ATOM 32 N CYS A 3 17.874 20.261 30.611 1.00 20.00 N ATOM 33 CA CYS A 3 19.153 19.926 29.986 1.00 20.00 C ATOM 34 C CYS A 3 20.293 20.824 30.501 1.00 20.00 C ATOM 35 O CYS A 3 21.447 20.401 30.530 1.00 20.00 O ATOM 36 CB CYS A 3 19.037 20.036 28.461 1.00 20.00 C ATOM 37 SG CYS A 3 20.240 19.005 27.577 1.00 20.00 S ATOM 0 HA CYS A 3 19.397 18.899 30.256 1.00 20.00 H new ATOM 0 HB2 CYS A 3 18.030 19.749 28.158 1.00 20.00 H new ATOM 0 HB3 CYS A 3 19.174 21.077 28.167 1.00 20.00 H new ATOM 42 N VAL A 4 19.968 22.046 30.946 1.00 20.00 N ATOM 43 CA VAL A 4 20.909 22.988 31.553 1.00 20.00 C ATOM 44 C VAL A 4 21.288 22.553 32.980 1.00 20.00 C ATOM 45 O VAL A 4 22.393 22.865 33.424 1.00 20.00 O ATOM 46 CB VAL A 4 20.313 24.413 31.515 1.00 20.00 C ATOM 47 CG1 VAL A 4 21.269 25.476 32.076 1.00 20.00 C ATOM 48 CG2 VAL A 4 19.935 24.828 30.081 1.00 20.00 C ATOM 0 H VAL A 4 19.018 22.413 30.891 1.00 20.00 H new ATOM 0 HA VAL A 4 21.834 22.993 30.977 1.00 20.00 H new ATOM 0 HB VAL A 4 19.425 24.367 32.145 1.00 20.00 H new ATOM 0 HG11 VAL A 4 20.795 26.456 32.023 1.00 20.00 H new ATOM 0 HG12 VAL A 4 21.504 25.242 33.114 1.00 20.00 H new ATOM 0 HG13 VAL A 4 22.188 25.485 31.489 1.00 20.00 H new ATOM 0 HG21 VAL A 4 19.519 25.835 30.091 1.00 20.00 H new ATOM 0 HG22 VAL A 4 20.824 24.809 29.450 1.00 20.00 H new ATOM 0 HG23 VAL A 4 19.194 24.134 29.685 1.00 20.00 H new ATOM 58 N SER A 5 20.424 21.792 33.674 1.00 20.00 N ATOM 59 CA SER A 5 20.733 21.206 34.983 1.00 20.00 C ATOM 60 C SER A 5 21.814 20.120 34.884 1.00 20.00 C ATOM 61 O SER A 5 22.632 20.005 35.795 1.00 20.00 O ATOM 62 CB SER A 5 19.471 20.635 35.646 1.00 20.00 C ATOM 63 OG SER A 5 18.494 21.635 35.806 1.00 20.00 O ATOM 0 H SER A 5 19.488 21.567 33.338 1.00 20.00 H new ATOM 0 HA SER A 5 21.122 22.012 35.605 1.00 20.00 H new ATOM 0 HB2 SER A 5 19.071 19.824 35.038 1.00 20.00 H new ATOM 0 HB3 SER A 5 19.725 20.210 36.617 1.00 20.00 H new ATOM 0 HG SER A 5 17.698 21.250 36.228 1.00 20.00 H new ATOM 69 N LYS A 6 21.864 19.371 33.767 1.00 20.00 N ATOM 70 CA LYS A 6 22.972 18.473 33.423 1.00 20.00 C ATOM 71 C LYS A 6 24.272 19.230 33.101 1.00 20.00 C ATOM 72 O LYS A 6 25.345 18.633 33.198 1.00 20.00 O ATOM 73 CB LYS A 6 22.560 17.598 32.226 1.00 20.00 C ATOM 74 CG LYS A 6 21.859 16.298 32.648 1.00 20.00 C ATOM 75 CD LYS A 6 22.886 15.228 33.051 1.00 20.00 C ATOM 76 CE LYS A 6 22.237 13.882 33.376 1.00 20.00 C ATOM 77 NZ LYS A 6 21.455 13.938 34.621 1.00 20.00 N ATOM 0 H LYS A 6 21.120 19.376 33.069 1.00 20.00 H new ATOM 0 HA LYS A 6 23.178 17.852 34.295 1.00 20.00 H new ATOM 0 HB2 LYS A 6 21.896 18.169 31.577 1.00 20.00 H new ATOM 0 HB3 LYS A 6 23.446 17.353 31.640 1.00 20.00 H new ATOM 0 HG2 LYS A 6 21.188 16.497 33.483 1.00 20.00 H new ATOM 0 HG3 LYS A 6 21.245 15.928 31.827 1.00 20.00 H new ATOM 0 HD2 LYS A 6 23.603 15.095 32.241 1.00 20.00 H new ATOM 0 HD3 LYS A 6 23.446 15.576 33.919 1.00 20.00 H new ATOM 0 HE2 LYS A 6 21.588 13.583 32.553 1.00 20.00 H new ATOM 0 HE3 LYS A 6 23.010 13.118 33.466 1.00 20.00 H new ATOM 0 HZ1 LYS A 6 21.031 13.007 34.807 1.00 20.00 H new ATOM 0 HZ2 LYS A 6 22.079 14.198 35.411 1.00 20.00 H new ATOM 0 HZ3 LYS A 6 20.702 14.649 34.526 1.00 20.00 H new ATOM 91 N GLY A 7 24.185 20.522 32.749 1.00 20.00 N ATOM 92 CA GLY A 7 25.306 21.421 32.495 1.00 20.00 C ATOM 93 C GLY A 7 25.390 21.926 31.048 1.00 20.00 C ATOM 94 O GLY A 7 26.285 22.718 30.747 1.00 20.00 O ATOM 0 H GLY A 7 23.284 20.984 32.630 1.00 20.00 H new ATOM 0 HA2 GLY A 7 25.229 22.278 33.164 1.00 20.00 H new ATOM 0 HA3 GLY A 7 26.234 20.906 32.743 1.00 20.00 H new ATOM 98 N PHE A 8 24.490 21.478 30.158 1.00 20.00 N ATOM 99 CA PHE A 8 24.492 21.837 28.740 1.00 20.00 C ATOM 100 C PHE A 8 23.920 23.246 28.485 1.00 20.00 C ATOM 101 O PHE A 8 23.468 23.925 29.413 1.00 20.00 O ATOM 102 CB PHE A 8 23.739 20.758 27.949 1.00 20.00 C ATOM 103 CG PHE A 8 24.331 19.368 28.118 1.00 20.00 C ATOM 104 CD1 PHE A 8 23.594 18.327 28.719 1.00 20.00 C ATOM 105 CD2 PHE A 8 25.646 19.117 27.680 1.00 20.00 C ATOM 106 CE1 PHE A 8 24.159 17.048 28.868 1.00 20.00 C ATOM 107 CE2 PHE A 8 26.216 17.840 27.836 1.00 20.00 C ATOM 108 CZ PHE A 8 25.472 16.807 28.429 1.00 20.00 C ATOM 0 H PHE A 8 23.731 20.846 30.413 1.00 20.00 H new ATOM 0 HA PHE A 8 25.525 21.878 28.394 1.00 20.00 H new ATOM 0 HB2 PHE A 8 22.697 20.743 28.269 1.00 20.00 H new ATOM 0 HB3 PHE A 8 23.744 21.022 26.891 1.00 20.00 H new ATOM 0 HD1 PHE A 8 22.589 18.513 29.067 1.00 20.00 H new ATOM 0 HD2 PHE A 8 26.220 19.909 27.222 1.00 20.00 H new ATOM 0 HE1 PHE A 8 23.585 16.252 29.319 1.00 20.00 H new ATOM 0 HE2 PHE A 8 27.225 17.654 27.500 1.00 20.00 H new ATOM 0 HZ PHE A 8 25.909 15.827 28.548 1.00 20.00 H new ATOM 118 N GLY A 9 23.963 23.687 27.215 1.00 20.00 N ATOM 119 CA GLY A 9 23.561 25.034 26.814 1.00 20.00 C ATOM 120 C GLY A 9 22.082 25.159 26.422 1.00 20.00 C ATOM 121 O GLY A 9 21.524 26.253 26.516 1.00 20.00 O ATOM 0 H GLY A 9 24.281 23.109 26.437 1.00 20.00 H new ATOM 0 HA2 GLY A 9 23.767 25.722 27.634 1.00 20.00 H new ATOM 0 HA3 GLY A 9 24.176 25.349 25.971 1.00 20.00 H new ATOM 125 N CYS A 10 21.442 24.052 26.016 1.00 20.00 N ATOM 126 CA CYS A 10 20.066 23.985 25.514 1.00 20.00 C ATOM 127 C CYS A 10 19.788 25.027 24.411 1.00 20.00 C ATOM 128 O CYS A 10 18.812 25.775 24.471 1.00 20.00 O ATOM 129 CB CYS A 10 19.082 24.045 26.697 1.00 20.00 C ATOM 130 SG CYS A 10 17.353 23.615 26.336 1.00 20.00 S ATOM 0 H CYS A 10 21.893 23.137 26.030 1.00 20.00 H new ATOM 0 HA CYS A 10 19.916 23.027 25.016 1.00 20.00 H new ATOM 0 HB2 CYS A 10 19.445 23.375 27.477 1.00 20.00 H new ATOM 0 HB3 CYS A 10 19.104 25.054 27.108 1.00 20.00 H new ATOM 135 N LEU A 11 20.672 25.088 23.404 1.00 20.00 N ATOM 136 CA LEU A 11 20.596 26.034 22.289 1.00 20.00 C ATOM 137 C LEU A 11 19.353 25.777 21.423 1.00 20.00 C ATOM 138 O LEU A 11 18.886 24.640 21.368 1.00 20.00 O ATOM 139 CB LEU A 11 21.858 25.922 21.415 1.00 20.00 C ATOM 140 CG LEU A 11 23.114 26.653 21.919 1.00 20.00 C ATOM 141 CD1 LEU A 11 23.557 26.295 23.341 1.00 20.00 C ATOM 142 CD2 LEU A 11 24.275 26.427 20.944 1.00 20.00 C ATOM 0 H LEU A 11 21.477 24.465 23.344 1.00 20.00 H new ATOM 0 HA LEU A 11 20.525 27.038 22.708 1.00 20.00 H new ATOM 0 HB2 LEU A 11 22.101 24.865 21.302 1.00 20.00 H new ATOM 0 HB3 LEU A 11 21.619 26.302 20.422 1.00 20.00 H new ATOM 0 HG LEU A 11 22.831 27.705 21.963 1.00 20.00 H new ATOM 0 HD11 LEU A 11 24.450 26.865 23.598 1.00 20.00 H new ATOM 0 HD12 LEU A 11 22.758 26.536 24.042 1.00 20.00 H new ATOM 0 HD13 LEU A 11 23.778 25.229 23.396 1.00 20.00 H new ATOM 0 HD21 LEU A 11 25.161 26.947 21.307 1.00 20.00 H new ATOM 0 HD22 LEU A 11 24.485 25.360 20.870 1.00 20.00 H new ATOM 0 HD23 LEU A 11 24.005 26.813 19.961 1.00 20.00 H new ATOM 154 N PRO A 12 18.846 26.795 20.699 1.00 20.00 N ATOM 155 CA PRO A 12 17.672 26.668 19.844 1.00 20.00 C ATOM 156 C PRO A 12 17.973 25.896 18.552 1.00 20.00 C ATOM 157 O PRO A 12 19.130 25.654 18.198 1.00 20.00 O ATOM 158 CB PRO A 12 17.255 28.112 19.546 1.00 20.00 C ATOM 159 CG PRO A 12 18.578 28.869 19.575 1.00 20.00 C ATOM 160 CD PRO A 12 19.337 28.165 20.691 1.00 20.00 C ATOM 0 HA PRO A 12 16.882 26.097 20.332 1.00 20.00 H new ATOM 0 HB2 PRO A 12 16.763 28.197 18.577 1.00 20.00 H new ATOM 0 HB3 PRO A 12 16.557 28.492 20.292 1.00 20.00 H new ATOM 0 HG2 PRO A 12 19.104 28.803 18.623 1.00 20.00 H new ATOM 0 HG3 PRO A 12 18.435 29.928 19.787 1.00 20.00 H new ATOM 0 HD2 PRO A 12 20.412 28.194 20.512 1.00 20.00 H new ATOM 0 HD3 PRO A 12 19.160 28.650 21.651 1.00 20.00 H new ATOM 168 N GLN A 13 16.896 25.565 17.828 1.00 20.00 N ATOM 169 CA GLN A 13 16.896 24.936 16.507 1.00 20.00 C ATOM 170 C GLN A 13 17.409 25.852 15.374 1.00 20.00 C ATOM 171 O GLN A 13 17.292 25.488 14.204 1.00 20.00 O ATOM 172 CB GLN A 13 15.488 24.394 16.208 1.00 20.00 C ATOM 173 CG GLN A 13 14.426 25.495 16.170 1.00 20.00 C ATOM 174 CD GLN A 13 13.094 24.959 15.659 1.00 20.00 C ATOM 175 OE1 GLN A 13 12.338 24.334 16.399 1.00 20.00 O ATOM 176 NE2 GLN A 13 12.791 25.204 14.386 1.00 20.00 N ATOM 0 H GLN A 13 15.951 25.740 18.170 1.00 20.00 H new ATOM 0 HA GLN A 13 17.611 24.114 16.538 1.00 20.00 H new ATOM 0 HB2 GLN A 13 15.500 23.873 15.251 1.00 20.00 H new ATOM 0 HB3 GLN A 13 15.217 23.660 16.967 1.00 20.00 H new ATOM 0 HG2 GLN A 13 14.294 25.911 17.169 1.00 20.00 H new ATOM 0 HG3 GLN A 13 14.764 26.308 15.528 1.00 20.00 H new ATOM 0 HE21 GLN A 13 13.441 25.726 13.798 1.00 20.00 H new ATOM 0 HE22 GLN A 13 11.909 24.870 13.998 1.00 20.00 H new ATOM 185 N SER A 14 17.959 27.028 15.709 1.00 20.00 N ATOM 186 CA SER A 14 18.475 28.037 14.786 1.00 20.00 C ATOM 187 C SER A 14 19.967 28.337 14.993 1.00 20.00 C ATOM 188 O SER A 14 20.533 29.074 14.187 1.00 20.00 O ATOM 189 CB SER A 14 17.635 29.313 14.926 1.00 20.00 C ATOM 190 OG SER A 14 17.716 29.838 16.237 1.00 20.00 O ATOM 0 H SER A 14 18.059 27.311 16.684 1.00 20.00 H new ATOM 0 HA SER A 14 18.391 27.640 13.774 1.00 20.00 H new ATOM 0 HB2 SER A 14 17.981 30.059 14.211 1.00 20.00 H new ATOM 0 HB3 SER A 14 16.595 29.095 14.682 1.00 20.00 H new ATOM 0 HG SER A 14 18.636 30.120 16.420 1.00 20.00 H new ATOM 196 N ASP A 15 20.611 27.779 16.035 1.00 20.00 N ATOM 197 CA ASP A 15 22.009 28.058 16.380 1.00 20.00 C ATOM 198 C ASP A 15 22.817 26.808 16.754 1.00 20.00 C ATOM 199 O ASP A 15 24.046 26.873 16.706 1.00 20.00 O ATOM 200 CB ASP A 15 22.064 29.089 17.519 1.00 20.00 C ATOM 201 CG ASP A 15 21.529 30.456 17.088 1.00 20.00 C ATOM 202 OD1 ASP A 15 20.318 30.700 17.286 1.00 20.00 O ATOM 203 OD2 ASP A 15 22.341 31.256 16.574 1.00 20.00 O ATOM 0 H ASP A 15 20.165 27.114 16.666 1.00 20.00 H new ATOM 0 HA ASP A 15 22.478 28.459 15.481 1.00 20.00 H new ATOM 0 HB2 ASP A 15 21.483 28.724 18.366 1.00 20.00 H new ATOM 0 HB3 ASP A 15 23.093 29.195 17.861 1.00 20.00 H new ATOM 208 N CYS A 16 22.160 25.684 17.089 1.00 20.00 N ATOM 209 CA CYS A 16 22.811 24.403 17.351 1.00 20.00 C ATOM 210 C CYS A 16 23.019 23.648 16.025 1.00 20.00 C ATOM 211 O CYS A 16 22.026 23.265 15.401 1.00 20.00 O ATOM 212 CB CYS A 16 21.936 23.560 18.288 1.00 20.00 C ATOM 213 SG CYS A 16 22.698 21.980 18.756 1.00 20.00 S ATOM 0 H CYS A 16 21.145 25.647 17.185 1.00 20.00 H new ATOM 0 HA CYS A 16 23.777 24.581 17.822 1.00 20.00 H new ATOM 0 HB2 CYS A 16 21.724 24.134 19.190 1.00 20.00 H new ATOM 0 HB3 CYS A 16 20.980 23.364 17.803 1.00 20.00 H new ATOM 218 N PRO A 17 24.267 23.406 15.573 1.00 20.00 N ATOM 219 CA PRO A 17 24.535 22.606 14.379 1.00 20.00 C ATOM 220 C PRO A 17 24.294 21.108 14.631 1.00 20.00 C ATOM 221 O PRO A 17 24.230 20.657 15.775 1.00 20.00 O ATOM 222 CB PRO A 17 25.987 22.911 14.012 1.00 20.00 C ATOM 223 CG PRO A 17 26.639 23.215 15.357 1.00 20.00 C ATOM 224 CD PRO A 17 25.515 23.882 16.152 1.00 20.00 C ATOM 0 HA PRO A 17 23.861 22.857 13.560 1.00 20.00 H new ATOM 0 HB2 PRO A 17 26.462 22.064 13.518 1.00 20.00 H new ATOM 0 HB3 PRO A 17 26.059 23.759 13.331 1.00 20.00 H new ATOM 0 HG2 PRO A 17 26.994 22.308 15.846 1.00 20.00 H new ATOM 0 HG3 PRO A 17 27.500 23.875 15.247 1.00 20.00 H new ATOM 0 HD2 PRO A 17 25.578 23.621 17.208 1.00 20.00 H new ATOM 0 HD3 PRO A 17 25.584 24.968 16.087 1.00 20.00 H new ATOM 232 N GLN A 18 24.163 20.338 13.545 1.00 20.00 N ATOM 233 CA GLN A 18 23.790 18.926 13.550 1.00 20.00 C ATOM 234 C GLN A 18 24.878 17.986 14.093 1.00 20.00 C ATOM 235 O GLN A 18 24.593 16.805 14.281 1.00 20.00 O ATOM 236 CB GLN A 18 23.371 18.505 12.129 1.00 20.00 C ATOM 237 CG GLN A 18 22.040 19.140 11.694 1.00 20.00 C ATOM 238 CD GLN A 18 21.625 18.718 10.285 1.00 20.00 C ATOM 239 OE1 GLN A 18 21.511 17.529 9.993 1.00 20.00 O ATOM 240 NE2 GLN A 18 21.388 19.690 9.406 1.00 20.00 N ATOM 0 H GLN A 18 24.321 20.699 12.604 1.00 20.00 H new ATOM 0 HA GLN A 18 22.954 18.827 14.243 1.00 20.00 H new ATOM 0 HB2 GLN A 18 24.153 18.789 11.424 1.00 20.00 H new ATOM 0 HB3 GLN A 18 23.283 17.419 12.087 1.00 20.00 H new ATOM 0 HG2 GLN A 18 21.259 18.858 12.400 1.00 20.00 H new ATOM 0 HG3 GLN A 18 22.129 20.226 11.734 1.00 20.00 H new ATOM 0 HE21 GLN A 18 21.493 20.666 9.684 1.00 20.00 H new ATOM 0 HE22 GLN A 18 21.102 19.459 8.455 1.00 20.00 H new ATOM 249 N GLU A 19 26.087 18.487 14.384 1.00 20.00 N ATOM 250 CA GLU A 19 27.177 17.731 14.999 1.00 20.00 C ATOM 251 C GLU A 19 27.293 18.017 16.506 1.00 20.00 C ATOM 252 O GLU A 19 27.668 17.117 17.258 1.00 20.00 O ATOM 253 CB GLU A 19 28.504 18.070 14.299 1.00 20.00 C ATOM 254 CG GLU A 19 28.532 17.650 12.823 1.00 20.00 C ATOM 255 CD GLU A 19 29.891 17.935 12.179 1.00 20.00 C ATOM 256 OE1 GLU A 19 30.002 18.969 11.483 1.00 20.00 O ATOM 257 OE2 GLU A 19 30.804 17.097 12.356 1.00 20.00 O ATOM 0 H GLU A 19 26.336 19.457 14.191 1.00 20.00 H new ATOM 0 HA GLU A 19 26.956 16.670 14.880 1.00 20.00 H new ATOM 0 HB2 GLU A 19 28.680 19.143 14.368 1.00 20.00 H new ATOM 0 HB3 GLU A 19 29.322 17.578 14.826 1.00 20.00 H new ATOM 0 HG2 GLU A 19 28.307 16.586 12.743 1.00 20.00 H new ATOM 0 HG3 GLU A 19 27.752 18.182 12.278 1.00 20.00 H new ATOM 264 N ALA A 20 26.962 19.243 16.948 1.00 20.00 N ATOM 265 CA ALA A 20 27.050 19.652 18.350 1.00 20.00 C ATOM 266 C ALA A 20 25.857 19.203 19.202 1.00 20.00 C ATOM 267 O ALA A 20 25.992 19.121 20.426 1.00 20.00 O ATOM 268 CB ALA A 20 27.170 21.173 18.422 1.00 20.00 C ATOM 0 H ALA A 20 26.623 19.981 16.331 1.00 20.00 H new ATOM 0 HA ALA A 20 27.931 19.161 18.762 1.00 20.00 H new ATOM 0 HB1 ALA A 20 27.236 21.484 19.465 1.00 20.00 H new ATOM 0 HB2 ALA A 20 28.066 21.493 17.891 1.00 20.00 H new ATOM 0 HB3 ALA A 20 26.293 21.629 17.962 1.00 20.00 H new ATOM 274 N ARG A 21 24.712 18.906 18.564 1.00 20.00 N ATOM 275 CA ARG A 21 23.514 18.391 19.229 1.00 20.00 C ATOM 276 C ARG A 21 23.761 17.022 19.864 1.00 20.00 C ATOM 277 O ARG A 21 24.651 16.285 19.444 1.00 20.00 O ATOM 278 CB ARG A 21 22.329 18.346 18.246 1.00 20.00 C ATOM 279 CG ARG A 21 22.531 17.403 17.059 1.00 20.00 C ATOM 280 CD ARG A 21 21.280 17.412 16.178 1.00 20.00 C ATOM 281 NE ARG A 21 21.510 16.661 14.943 1.00 20.00 N ATOM 282 CZ ARG A 21 20.574 16.321 14.047 1.00 20.00 C ATOM 283 NH1 ARG A 21 19.283 16.603 14.236 1.00 20.00 N ATOM 284 NH2 ARG A 21 20.932 15.688 12.930 1.00 20.00 N ATOM 0 H ARG A 21 24.596 19.020 17.557 1.00 20.00 H new ATOM 0 HA ARG A 21 23.262 19.076 20.039 1.00 20.00 H new ATOM 0 HB2 ARG A 21 21.434 18.042 18.788 1.00 20.00 H new ATOM 0 HB3 ARG A 21 22.147 19.352 17.869 1.00 20.00 H new ATOM 0 HG2 ARG A 21 23.399 17.714 16.478 1.00 20.00 H new ATOM 0 HG3 ARG A 21 22.731 16.392 17.414 1.00 20.00 H new ATOM 0 HD2 ARG A 21 20.442 16.977 16.723 1.00 20.00 H new ATOM 0 HD3 ARG A 21 21.005 18.439 15.939 1.00 20.00 H new ATOM 0 HE ARG A 21 22.468 16.371 14.747 1.00 20.00 H new ATOM 0 HH11 ARG A 21 18.986 17.090 15.081 1.00 20.00 H new ATOM 0 HH12 ARG A 21 18.594 16.331 13.535 1.00 20.00 H new ATOM 0 HH21 ARG A 21 21.913 15.466 12.762 1.00 20.00 H new ATOM 0 HH22 ARG A 21 20.225 15.426 12.243 1.00 20.00 H new ATOM 298 N LEU A 22 22.941 16.674 20.855 1.00 20.00 N ATOM 299 CA LEU A 22 23.010 15.431 21.598 1.00 20.00 C ATOM 300 C LEU A 22 21.908 14.470 21.136 1.00 20.00 C ATOM 301 O LEU A 22 20.915 14.871 20.519 1.00 20.00 O ATOM 302 CB LEU A 22 22.858 15.765 23.086 1.00 20.00 C ATOM 303 CG LEU A 22 23.998 16.619 23.673 1.00 20.00 C ATOM 304 CD1 LEU A 22 23.643 16.975 25.117 1.00 20.00 C ATOM 305 CD2 LEU A 22 25.343 15.878 23.651 1.00 20.00 C ATOM 0 H LEU A 22 22.183 17.279 21.169 1.00 20.00 H new ATOM 0 HA LEU A 22 23.965 14.936 21.425 1.00 20.00 H new ATOM 0 HB2 LEU A 22 21.915 16.292 23.232 1.00 20.00 H new ATOM 0 HB3 LEU A 22 22.793 14.834 23.649 1.00 20.00 H new ATOM 0 HG LEU A 22 24.105 17.515 23.061 1.00 20.00 H new ATOM 0 HD11 LEU A 22 24.440 17.580 25.549 1.00 20.00 H new ATOM 0 HD12 LEU A 22 22.710 17.538 25.134 1.00 20.00 H new ATOM 0 HD13 LEU A 22 23.526 16.061 25.699 1.00 20.00 H new ATOM 0 HD21 LEU A 22 26.118 16.518 24.074 1.00 20.00 H new ATOM 0 HD22 LEU A 22 25.265 14.964 24.240 1.00 20.00 H new ATOM 0 HD23 LEU A 22 25.602 15.625 22.623 1.00 20.00 H new ATOM 317 N SER A 23 22.089 13.188 21.485 1.00 20.00 N ATOM 318 CA SER A 23 21.100 12.124 21.274 1.00 20.00 C ATOM 319 C SER A 23 20.047 12.092 22.403 1.00 20.00 C ATOM 320 O SER A 23 19.118 11.287 22.351 1.00 20.00 O ATOM 321 CB SER A 23 21.837 10.785 21.157 1.00 20.00 C ATOM 322 OG SER A 23 20.953 9.780 20.722 1.00 20.00 O ATOM 0 H SER A 23 22.944 12.856 21.931 1.00 20.00 H new ATOM 0 HA SER A 23 20.554 12.320 20.351 1.00 20.00 H new ATOM 0 HB2 SER A 23 22.666 10.878 20.456 1.00 20.00 H new ATOM 0 HB3 SER A 23 22.264 10.511 22.122 1.00 20.00 H new ATOM 0 HG SER A 23 20.062 9.944 21.095 1.00 20.00 H new ATOM 328 N TYR A 24 20.205 12.943 23.430 1.00 20.00 N ATOM 329 CA TYR A 24 19.388 13.016 24.636 1.00 20.00 C ATOM 330 C TYR A 24 19.324 14.450 25.172 1.00 20.00 C ATOM 331 O TYR A 24 19.978 15.351 24.648 1.00 20.00 O ATOM 332 CB TYR A 24 19.953 12.044 25.681 1.00 20.00 C ATOM 333 CG TYR A 24 21.169 12.501 26.486 1.00 20.00 C ATOM 334 CD1 TYR A 24 22.368 12.913 25.834 1.00 20.00 C ATOM 335 CD2 TYR A 24 21.114 12.480 27.888 1.00 20.00 C ATOM 336 CE1 TYR A 24 23.487 13.269 26.592 1.00 20.00 C ATOM 337 CE2 TYR A 24 22.250 12.835 28.656 1.00 20.00 C ATOM 338 CZ TYR A 24 23.427 13.218 28.004 1.00 20.00 C ATOM 339 OH TYR A 24 24.544 13.531 28.703 1.00 20.00 O ATOM 0 H TYR A 24 20.953 13.636 23.433 1.00 20.00 H new ATOM 0 HA TYR A 24 18.364 12.724 24.401 1.00 20.00 H new ATOM 0 HB2 TYR A 24 19.155 11.805 26.384 1.00 20.00 H new ATOM 0 HB3 TYR A 24 20.216 11.118 25.171 1.00 20.00 H new ATOM 0 HD1 TYR A 24 22.412 12.950 24.756 1.00 20.00 H new ATOM 0 HD2 TYR A 24 20.200 12.191 28.385 1.00 20.00 H new ATOM 0 HE1 TYR A 24 24.396 13.583 26.100 1.00 20.00 H new ATOM 0 HE2 TYR A 24 22.208 12.810 29.735 1.00 20.00 H new ATOM 0 HH TYR A 24 24.578 14.499 28.849 1.00 20.00 H new ATOM 349 N GLY A 25 18.538 14.655 26.232 1.00 20.00 N ATOM 350 CA GLY A 25 18.378 15.944 26.895 1.00 20.00 C ATOM 351 C GLY A 25 16.995 16.102 27.533 1.00 20.00 C ATOM 352 O GLY A 25 16.253 15.132 27.701 1.00 20.00 O ATOM 0 H GLY A 25 17.985 13.912 26.659 1.00 20.00 H new ATOM 0 HA2 GLY A 25 19.144 16.053 27.663 1.00 20.00 H new ATOM 0 HA3 GLY A 25 18.535 16.744 26.172 1.00 20.00 H new ATOM 356 N GLY A 26 16.676 17.350 27.904 1.00 20.00 N ATOM 357 CA GLY A 26 15.437 17.747 28.566 1.00 20.00 C ATOM 358 C GLY A 26 14.806 19.021 27.997 1.00 20.00 C ATOM 359 O GLY A 26 13.843 19.518 28.578 1.00 20.00 O ATOM 0 H GLY A 26 17.303 18.138 27.742 1.00 20.00 H new ATOM 0 HA2 GLY A 26 14.718 16.932 28.487 1.00 20.00 H new ATOM 0 HA3 GLY A 26 15.636 17.895 29.627 1.00 20.00 H new ATOM 363 N CYS A 27 15.330 19.555 26.881 1.00 20.00 N ATOM 364 CA CYS A 27 14.794 20.728 26.183 1.00 20.00 C ATOM 365 C CYS A 27 13.439 20.431 25.518 1.00 20.00 C ATOM 366 O CYS A 27 12.972 19.289 25.503 1.00 20.00 O ATOM 367 CB CYS A 27 15.826 21.203 25.151 1.00 20.00 C ATOM 368 SG CYS A 27 17.434 21.644 25.849 1.00 20.00 S ATOM 0 H CYS A 27 16.160 19.170 26.430 1.00 20.00 H new ATOM 0 HA CYS A 27 14.612 21.519 26.911 1.00 20.00 H new ATOM 0 HB2 CYS A 27 15.969 20.417 24.410 1.00 20.00 H new ATOM 0 HB3 CYS A 27 15.423 22.068 24.624 1.00 20.00 H new ATOM 373 N SER A 28 12.806 21.478 24.970 1.00 20.00 N ATOM 374 CA SER A 28 11.493 21.426 24.331 1.00 20.00 C ATOM 375 C SER A 28 11.586 21.292 22.808 1.00 20.00 C ATOM 376 O SER A 28 10.562 21.128 22.152 1.00 20.00 O ATOM 377 CB SER A 28 10.713 22.685 24.746 1.00 20.00 C ATOM 378 OG SER A 28 9.347 22.591 24.377 1.00 20.00 O ATOM 0 H SER A 28 13.212 22.414 24.962 1.00 20.00 H new ATOM 0 HA SER A 28 10.966 20.532 24.666 1.00 20.00 H new ATOM 0 HB2 SER A 28 10.792 22.825 25.824 1.00 20.00 H new ATOM 0 HB3 SER A 28 11.159 23.562 24.277 1.00 20.00 H new ATOM 0 HG SER A 28 9.263 22.038 23.572 1.00 20.00 H new ATOM 384 N THR A 29 12.793 21.349 22.229 1.00 20.00 N ATOM 385 CA THR A 29 13.022 21.241 20.785 1.00 20.00 C ATOM 386 C THR A 29 14.366 20.553 20.469 1.00 20.00 C ATOM 387 O THR A 29 14.377 19.626 19.655 1.00 20.00 O ATOM 388 CB THR A 29 12.848 22.613 20.110 1.00 20.00 C ATOM 389 OG1 THR A 29 13.154 22.517 18.723 1.00 20.00 O ATOM 390 CG2 THR A 29 13.663 23.765 20.715 1.00 20.00 C ATOM 0 H THR A 29 13.653 21.474 22.763 1.00 20.00 H new ATOM 0 HA THR A 29 12.264 20.587 20.355 1.00 20.00 H new ATOM 0 HB THR A 29 11.802 22.867 20.282 1.00 20.00 H new ATOM 0 HG1 THR A 29 12.748 23.271 18.246 1.00 20.00 H new ATOM 0 HG21 THR A 29 13.463 24.682 20.161 1.00 20.00 H new ATOM 0 HG22 THR A 29 13.380 23.902 21.759 1.00 20.00 H new ATOM 0 HG23 THR A 29 14.726 23.530 20.655 1.00 20.00 H new ATOM 398 N VAL A 30 15.479 20.976 21.093 1.00 20.00 N ATOM 399 CA VAL A 30 16.825 20.476 20.870 1.00 20.00 C ATOM 400 C VAL A 30 17.698 20.907 22.056 1.00 20.00 C ATOM 401 O VAL A 30 17.548 22.021 22.558 1.00 20.00 O ATOM 402 CB VAL A 30 17.362 21.004 19.509 1.00 20.00 C ATOM 403 CG1 VAL A 30 16.971 22.454 19.181 1.00 20.00 C ATOM 404 CG2 VAL A 30 18.888 20.934 19.418 1.00 20.00 C ATOM 0 H VAL A 30 15.451 21.712 21.799 1.00 20.00 H new ATOM 0 HA VAL A 30 16.839 19.388 20.812 1.00 20.00 H new ATOM 0 HB VAL A 30 16.887 20.337 18.789 1.00 20.00 H new ATOM 0 HG11 VAL A 30 17.390 22.734 18.214 1.00 20.00 H new ATOM 0 HG12 VAL A 30 15.885 22.539 19.144 1.00 20.00 H new ATOM 0 HG13 VAL A 30 17.361 23.119 19.952 1.00 20.00 H new ATOM 0 HG21 VAL A 30 19.213 21.314 18.449 1.00 20.00 H new ATOM 0 HG22 VAL A 30 19.328 21.539 20.211 1.00 20.00 H new ATOM 0 HG23 VAL A 30 19.212 19.899 19.529 1.00 20.00 H new ATOM 414 N CYS A 31 18.654 20.050 22.445 1.00 20.00 N ATOM 415 CA CYS A 31 19.747 20.393 23.347 1.00 20.00 C ATOM 416 C CYS A 31 21.091 20.323 22.615 1.00 20.00 C ATOM 417 O CYS A 31 21.257 19.552 21.668 1.00 20.00 O ATOM 418 CB CYS A 31 19.727 19.484 24.580 1.00 20.00 C ATOM 419 SG CYS A 31 20.777 20.083 25.935 1.00 20.00 S ATOM 0 H CYS A 31 18.683 19.080 22.131 1.00 20.00 H new ATOM 0 HA CYS A 31 19.613 21.419 23.689 1.00 20.00 H new ATOM 0 HB2 CYS A 31 18.702 19.393 24.938 1.00 20.00 H new ATOM 0 HB3 CYS A 31 20.054 18.485 24.291 1.00 20.00 H new ATOM 424 N CYS A 32 22.052 21.132 23.084 1.00 20.00 N ATOM 425 CA CYS A 32 23.359 21.327 22.468 1.00 20.00 C ATOM 426 C CYS A 32 24.425 21.428 23.553 1.00 20.00 C ATOM 427 O CYS A 32 24.286 22.208 24.498 1.00 20.00 O ATOM 428 CB CYS A 32 23.313 22.596 21.613 1.00 20.00 C ATOM 429 SG CYS A 32 24.193 22.499 20.040 1.00 20.00 S ATOM 0 H CYS A 32 21.930 21.685 23.932 1.00 20.00 H new ATOM 0 HA CYS A 32 23.611 20.481 21.828 1.00 20.00 H new ATOM 0 HB2 CYS A 32 22.270 22.841 21.412 1.00 20.00 H new ATOM 0 HB3 CYS A 32 23.729 23.420 22.193 1.00 20.00 H new ATOM 434 N ASP A 33 25.482 20.627 23.393 1.00 20.00 N ATOM 435 CA ASP A 33 26.625 20.589 24.298 1.00 20.00 C ATOM 436 C ASP A 33 27.735 21.511 23.795 1.00 20.00 C ATOM 437 O ASP A 33 28.062 21.515 22.608 1.00 20.00 O ATOM 438 CB ASP A 33 27.119 19.144 24.451 1.00 20.00 C ATOM 439 CG ASP A 33 28.502 19.070 25.109 1.00 20.00 C ATOM 440 OD1 ASP A 33 28.621 19.507 26.271 1.00 20.00 O ATOM 441 OD2 ASP A 33 29.438 18.618 24.405 1.00 20.00 O ATOM 0 H ASP A 33 25.565 19.975 22.613 1.00 20.00 H new ATOM 0 HA ASP A 33 26.319 20.950 25.280 1.00 20.00 H new ATOM 0 HB2 ASP A 33 26.404 18.579 25.049 1.00 20.00 H new ATOM 0 HB3 ASP A 33 27.160 18.670 23.470 1.00 20.00 H new ATOM 446 N LEU A 34 28.335 22.250 24.737 1.00 20.00 N ATOM 447 CA LEU A 34 29.387 23.240 24.499 1.00 20.00 C ATOM 448 C LEU A 34 30.751 22.800 25.057 1.00 20.00 C ATOM 449 O LEU A 34 31.719 23.545 24.908 1.00 20.00 O ATOM 450 CB LEU A 34 28.971 24.612 25.070 1.00 20.00 C ATOM 451 CG LEU A 34 27.554 25.096 24.703 1.00 20.00 C ATOM 452 CD1 LEU A 34 27.280 26.437 25.399 1.00 20.00 C ATOM 453 CD2 LEU A 34 27.366 25.261 23.190 1.00 20.00 C ATOM 0 H LEU A 34 28.089 22.170 25.724 1.00 20.00 H new ATOM 0 HA LEU A 34 29.509 23.328 23.419 1.00 20.00 H new ATOM 0 HB2 LEU A 34 29.049 24.570 26.156 1.00 20.00 H new ATOM 0 HB3 LEU A 34 29.688 25.358 24.728 1.00 20.00 H new ATOM 0 HG LEU A 34 26.849 24.336 25.040 1.00 20.00 H new ATOM 0 HD11 LEU A 34 26.279 26.783 25.142 1.00 20.00 H new ATOM 0 HD12 LEU A 34 27.353 26.308 26.479 1.00 20.00 H new ATOM 0 HD13 LEU A 34 28.013 27.174 25.071 1.00 20.00 H new ATOM 0 HD21 LEU A 34 26.352 25.603 22.985 1.00 20.00 H new ATOM 0 HD22 LEU A 34 28.080 25.993 22.812 1.00 20.00 H new ATOM 0 HD23 LEU A 34 27.533 24.304 22.696 1.00 20.00 H new