USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 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 7 CYS SG : rot 180:sc= 0.148 USER MOD Set 1.2: A 25 CYS SG : rot -108:sc= -10.1! USER MOD Set 1.3: A 28 CYS SG : rot -155:sc= 0.0794 USER MOD Single : A 9 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.04) USER MOD Single : A 11 THR OG1 : rot 71:sc= -0.034 USER MOD Single : A 13 HIS : no HD1:sc= -10.7! C(o=-11!,f=-8.4!) USER MOD Single : A 17 GLN : amide:sc=-9.47e-05 K(o=-9.5e-05,f=-1.7!) USER MOD Single : A 19 SER OG : rot -170:sc= -0.0477 USER MOD Single : A 21 THR OG1 : rot -60:sc= 0.824 USER MOD ----------------------------------------------------------------- ATOM 92 N CYS A 7 4.176 -3.496 -0.123 1.00 0.00 N ATOM 93 CA CYS A 7 3.074 -2.786 -0.944 1.00 0.00 C ATOM 94 C CYS A 7 1.852 -3.491 -1.750 1.00 0.00 C ATOM 95 O CYS A 7 0.853 -2.929 -1.722 1.00 0.00 O ATOM 96 CB CYS A 7 3.727 -1.806 -1.865 1.00 0.00 C ATOM 97 SG CYS A 7 5.015 -0.690 -1.285 1.00 0.00 S ATOM 0 HA CYS A 7 2.491 -2.438 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.151 -2.379 -2.689 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.934 -1.186 -2.283 1.00 0.00 H new ATOM 0 HG CYS A 7 5.419 0.056 -2.270 1.00 0.00 H new ATOM 103 N ARG A 8 2.289 -4.576 -2.297 1.00 0.00 N ATOM 104 CA ARG A 8 1.395 -5.676 -2.730 1.00 0.00 C ATOM 105 C ARG A 8 0.543 -6.275 -1.538 1.00 0.00 C ATOM 106 O ARG A 8 -0.685 -6.294 -1.548 1.00 0.00 O ATOM 107 CB ARG A 8 2.133 -6.661 -3.646 1.00 0.00 C ATOM 108 CG ARG A 8 2.011 -8.179 -3.361 1.00 0.00 C ATOM 109 CD ARG A 8 2.444 -9.096 -4.515 1.00 0.00 C ATOM 110 NE ARG A 8 2.568 -10.504 -4.060 1.00 0.00 N ATOM 111 CZ ARG A 8 1.645 -11.447 -4.227 1.00 0.00 C ATOM 112 NH1 ARG A 8 0.482 -11.251 -4.776 1.00 0.00 N ATOM 113 NH2 ARG A 8 1.923 -12.630 -3.813 1.00 0.00 N ATOM 0 H ARG A 8 3.278 -4.756 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 8 0.611 -5.276 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.786 -6.487 -4.665 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.192 -6.405 -3.622 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.612 -8.417 -2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.975 -8.403 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.717 -9.035 -5.325 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.398 -8.755 -4.917 1.00 0.00 H new ATOM 0 HE ARG A 8 3.429 -10.769 -3.582 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.227 -10.323 -5.113 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.175 -12.026 -4.870 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.825 -12.818 -3.375 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.242 -13.382 -3.922 1.00 0.00 H new ATOM 126 N ASN A 9 1.268 -6.600 -0.461 1.00 0.00 N ATOM 127 CA ASN A 9 0.817 -6.581 0.951 1.00 0.00 C ATOM 128 C ASN A 9 0.035 -5.296 1.451 1.00 0.00 C ATOM 129 O ASN A 9 -0.847 -5.469 2.283 1.00 0.00 O ATOM 130 CB ASN A 9 2.021 -7.092 1.809 1.00 0.00 C ATOM 131 CG ASN A 9 2.114 -6.558 3.237 1.00 0.00 C ATOM 132 OD1 ASN A 9 3.158 -6.121 3.704 1.00 0.00 O ATOM 133 ND2 ASN A 9 1.044 -6.581 3.989 1.00 0.00 N ATOM 0 H ASN A 9 2.239 -6.901 -0.547 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.024 -7.263 1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.971 -8.180 1.854 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.944 -6.837 1.288 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.088 -6.238 4.949 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.166 -6.942 3.616 1.00 0.00 H new ATOM 140 N ARG A 10 0.423 -4.076 1.098 1.00 0.00 N ATOM 141 CA ARG A 10 -0.101 -2.666 1.261 1.00 0.00 C ATOM 142 C ARG A 10 -1.168 -2.033 0.203 1.00 0.00 C ATOM 143 O ARG A 10 -1.822 -1.106 0.583 1.00 0.00 O ATOM 144 CB ARG A 10 0.996 -1.701 1.714 1.00 0.00 C ATOM 145 CG ARG A 10 2.085 -2.227 2.681 1.00 0.00 C ATOM 146 CD ARG A 10 2.405 -1.306 3.868 1.00 0.00 C ATOM 147 NE ARG A 10 2.911 -2.085 5.027 1.00 0.00 N ATOM 148 CZ ARG A 10 3.529 -1.572 6.086 1.00 0.00 C ATOM 149 NH1 ARG A 10 3.962 -0.349 6.166 1.00 0.00 N ATOM 150 NH2 ARG A 10 3.720 -2.345 7.094 1.00 0.00 N ATOM 0 H ARG A 10 1.298 -4.015 0.578 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.818 -2.819 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.497 -1.326 0.822 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.512 -0.848 2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.768 -3.195 3.068 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.001 -2.395 2.115 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.149 -0.568 3.569 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.509 -0.757 4.158 1.00 0.00 H new ATOM 0 HE ARG A 10 2.773 -3.095 5.009 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.836 0.289 5.380 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.428 -0.027 7.014 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.401 -3.313 7.062 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.191 -1.990 7.927 1.00 0.00 H new ATOM 163 N THR A 11 -1.042 -2.593 -0.919 1.00 0.00 N ATOM 164 CA THR A 11 -2.056 -2.756 -1.999 1.00 0.00 C ATOM 165 C THR A 11 -3.369 -3.470 -1.449 1.00 0.00 C ATOM 166 O THR A 11 -4.425 -3.049 -1.732 1.00 0.00 O ATOM 167 CB THR A 11 -1.385 -3.478 -3.154 1.00 0.00 C ATOM 168 OG1 THR A 11 -0.547 -2.670 -3.969 1.00 0.00 O ATOM 169 CG2 THR A 11 -2.437 -4.113 -4.103 1.00 0.00 C ATOM 0 H THR A 11 -0.152 -3.012 -1.187 1.00 0.00 H new ATOM 0 HA THR A 11 -2.409 -1.792 -2.365 1.00 0.00 H new ATOM 0 HB THR A 11 -0.764 -4.223 -2.657 1.00 0.00 H new ATOM 0 HG1 THR A 11 0.266 -2.438 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.928 -4.623 -4.921 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.042 -4.830 -3.548 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.081 -3.332 -4.507 1.00 0.00 H new ATOM 177 N ARG A 12 -3.011 -4.502 -0.710 1.00 0.00 N ATOM 178 CA ARG A 12 -3.716 -5.285 0.366 1.00 0.00 C ATOM 179 C ARG A 12 -4.244 -4.523 1.622 1.00 0.00 C ATOM 180 O ARG A 12 -5.409 -4.622 1.994 1.00 0.00 O ATOM 181 CB ARG A 12 -2.731 -6.531 0.580 1.00 0.00 C ATOM 182 CG ARG A 12 -2.792 -7.349 1.859 1.00 0.00 C ATOM 183 CD ARG A 12 -3.102 -6.529 3.148 1.00 0.00 C ATOM 184 NE ARG A 12 -3.436 -7.419 4.281 1.00 0.00 N ATOM 185 CZ ARG A 12 -4.639 -7.558 4.831 1.00 0.00 C ATOM 186 NH1 ARG A 12 -5.669 -6.817 4.549 1.00 0.00 N ATOM 187 NH2 ARG A 12 -4.786 -8.483 5.710 1.00 0.00 N ATOM 0 H ARG A 12 -2.079 -4.893 -0.850 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.717 -5.595 0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.896 -7.218 -0.250 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.712 -6.156 0.486 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.554 -8.120 1.744 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.839 -7.861 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.240 -5.914 3.407 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.933 -5.849 2.959 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.677 -7.975 4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.585 -6.067 3.863 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.561 -6.985 5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.996 -9.077 5.962 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.692 -8.623 6.156 1.00 0.00 H new ATOM 200 N HIS A 13 -3.319 -3.839 2.268 1.00 0.00 N ATOM 201 CA HIS A 13 -3.378 -2.508 2.986 1.00 0.00 C ATOM 202 C HIS A 13 -4.015 -1.312 2.163 1.00 0.00 C ATOM 203 O HIS A 13 -4.692 -0.451 2.636 1.00 0.00 O ATOM 204 CB HIS A 13 -2.208 -2.150 3.954 1.00 0.00 C ATOM 205 CG HIS A 13 -2.089 -2.988 5.225 1.00 0.00 C ATOM 206 ND1 HIS A 13 -2.064 -2.448 6.504 1.00 0.00 N ATOM 207 CD2 HIS A 13 -1.866 -4.373 5.269 1.00 0.00 C ATOM 208 CE1 HIS A 13 -1.787 -3.584 7.219 1.00 0.00 C ATOM 209 NE2 HIS A 13 -1.682 -4.787 6.574 1.00 0.00 N ATOM 0 H HIS A 13 -2.376 -4.222 2.330 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.148 -2.716 3.729 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -1.272 -2.234 3.402 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.314 -1.105 4.244 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -1.842 -5.022 4.406 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -1.652 -3.530 8.289 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -1.516 -5.721 6.949 1.00 0.00 H new ATOM 217 N LEU A 14 -3.804 -1.469 0.846 1.00 0.00 N ATOM 218 CA LEU A 14 -4.848 -0.859 -0.044 1.00 0.00 C ATOM 219 C LEU A 14 -6.347 -1.291 0.183 1.00 0.00 C ATOM 220 O LEU A 14 -7.081 -0.369 0.557 1.00 0.00 O ATOM 221 CB LEU A 14 -4.274 -0.713 -1.509 1.00 0.00 C ATOM 222 CG LEU A 14 -5.387 -0.501 -2.549 1.00 0.00 C ATOM 223 CD1 LEU A 14 -5.629 0.956 -2.915 1.00 0.00 C ATOM 224 CD2 LEU A 14 -5.228 -1.272 -3.843 1.00 0.00 C ATOM 0 H LEU A 14 -3.024 -1.950 0.397 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.035 0.163 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.581 0.128 -1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.705 -1.606 -1.765 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.247 -0.900 -2.011 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.429 1.018 -3.653 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.915 1.513 -2.023 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.717 1.383 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.066 -1.050 -4.504 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.296 -0.981 -4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.208 -2.341 -3.630 1.00 0.00 H new ATOM 236 N PRO A 15 -6.787 -2.524 0.158 1.00 0.00 N ATOM 237 CA PRO A 15 -8.032 -2.743 1.034 1.00 0.00 C ATOM 238 C PRO A 15 -8.074 -2.447 2.572 1.00 0.00 C ATOM 239 O PRO A 15 -8.969 -2.768 3.329 1.00 0.00 O ATOM 240 CB PRO A 15 -8.152 -4.266 0.838 1.00 0.00 C ATOM 241 CG PRO A 15 -7.977 -4.374 -0.674 1.00 0.00 C ATOM 242 CD PRO A 15 -6.647 -3.564 -0.843 1.00 0.00 C ATOM 0 HA PRO A 15 -8.796 -2.030 0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.384 -4.815 1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -9.116 -4.651 1.171 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -7.884 -5.406 -1.012 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.808 -3.933 -1.224 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.768 -4.184 -0.665 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.547 -3.151 -1.847 1.00 0.00 H new ATOM 250 N LEU A 16 -6.901 -1.923 2.982 1.00 0.00 N ATOM 251 CA LEU A 16 -6.857 -1.022 4.149 1.00 0.00 C ATOM 252 C LEU A 16 -7.299 0.467 3.852 1.00 0.00 C ATOM 253 O LEU A 16 -6.680 1.439 4.273 1.00 0.00 O ATOM 254 CB LEU A 16 -5.557 -1.236 4.967 1.00 0.00 C ATOM 255 CG LEU A 16 -5.691 -1.483 6.479 1.00 0.00 C ATOM 256 CD1 LEU A 16 -4.841 -2.632 6.999 1.00 0.00 C ATOM 257 CD2 LEU A 16 -5.285 -0.260 7.312 1.00 0.00 C ATOM 0 H LEU A 16 -6.000 -2.101 2.539 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.656 -1.313 4.831 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.026 -2.084 4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.925 -0.359 4.826 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.749 -1.718 6.593 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.993 -2.740 8.073 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.131 -3.555 6.497 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.789 -2.426 6.800 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.398 -0.488 8.372 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.245 -0.007 7.104 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.923 0.585 7.052 1.00 0.00 H new ATOM 269 N GLN A 17 -8.316 0.572 2.981 1.00 0.00 N ATOM 270 CA GLN A 17 -8.756 1.778 2.243 1.00 0.00 C ATOM 271 C GLN A 17 -9.628 2.855 2.963 1.00 0.00 C ATOM 272 O GLN A 17 -10.827 2.976 2.719 1.00 0.00 O ATOM 273 CB GLN A 17 -9.306 1.337 0.853 1.00 0.00 C ATOM 274 CG GLN A 17 -10.818 0.965 0.775 1.00 0.00 C ATOM 275 CD GLN A 17 -11.199 0.067 -0.400 1.00 0.00 C ATOM 276 OE1 GLN A 17 -10.895 -1.120 -0.443 1.00 0.00 O ATOM 277 NE2 GLN A 17 -11.876 0.596 -1.386 1.00 0.00 N ATOM 0 H GLN A 17 -8.895 -0.236 2.755 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.852 2.378 2.143 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.119 2.143 0.143 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.728 0.476 0.518 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -11.103 0.467 1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -11.401 1.884 0.715 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -12.132 1.583 -1.357 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -12.148 0.022 -2.184 1.00 0.00 H new ATOM 286 N PHE A 18 -8.982 3.731 3.718 1.00 0.00 N ATOM 287 CA PHE A 18 -9.060 5.201 3.723 1.00 0.00 C ATOM 288 C PHE A 18 -8.738 5.946 2.361 1.00 0.00 C ATOM 289 O PHE A 18 -9.204 7.035 2.052 1.00 0.00 O ATOM 290 CB PHE A 18 -7.986 5.664 4.743 1.00 0.00 C ATOM 291 CG PHE A 18 -8.200 5.955 6.203 1.00 0.00 C ATOM 292 CD1 PHE A 18 -8.406 4.901 7.087 1.00 0.00 C ATOM 293 CD2 PHE A 18 -8.408 7.279 6.593 1.00 0.00 C ATOM 294 CE1 PHE A 18 -8.735 5.181 8.404 1.00 0.00 C ATOM 295 CE2 PHE A 18 -8.736 7.551 7.909 1.00 0.00 C ATOM 296 CZ PHE A 18 -8.892 6.506 8.825 1.00 0.00 C ATOM 0 H PHE A 18 -8.318 3.404 4.420 1.00 0.00 H new ATOM 0 HA PHE A 18 -10.097 5.453 3.947 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -7.206 4.904 4.709 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.561 6.576 4.324 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.311 3.879 6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.314 8.081 5.876 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.871 4.373 9.108 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.872 8.573 8.230 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.133 6.721 9.855 1.00 0.00 H new ATOM 306 N SER A 19 -8.009 5.183 1.501 1.00 0.00 N ATOM 307 CA SER A 19 -7.383 5.528 0.207 1.00 0.00 C ATOM 308 C SER A 19 -7.878 4.504 -0.870 1.00 0.00 C ATOM 309 O SER A 19 -7.672 3.297 -0.749 1.00 0.00 O ATOM 310 CB SER A 19 -5.847 5.640 0.363 1.00 0.00 C ATOM 311 OG SER A 19 -5.320 5.520 1.690 1.00 0.00 O ATOM 0 H SER A 19 -7.830 4.205 1.729 1.00 0.00 H new ATOM 0 HA SER A 19 -7.689 6.514 -0.142 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.386 4.870 -0.256 1.00 0.00 H new ATOM 0 HB3 SER A 19 -5.534 6.603 -0.040 1.00 0.00 H new ATOM 0 HG SER A 19 -4.370 5.762 1.688 1.00 0.00 H new ATOM 317 N ARG A 20 -8.465 4.999 -1.962 1.00 0.00 N ATOM 318 CA ARG A 20 -8.453 4.318 -3.288 1.00 0.00 C ATOM 319 C ARG A 20 -7.315 4.838 -4.238 1.00 0.00 C ATOM 320 O ARG A 20 -7.557 5.588 -5.181 1.00 0.00 O ATOM 321 CB ARG A 20 -9.872 4.214 -3.872 1.00 0.00 C ATOM 322 CG ARG A 20 -10.126 3.179 -4.999 1.00 0.00 C ATOM 323 CD ARG A 20 -9.740 1.732 -4.626 1.00 0.00 C ATOM 324 NE ARG A 20 -9.702 0.860 -5.826 1.00 0.00 N ATOM 325 CZ ARG A 20 -8.652 0.686 -6.623 1.00 0.00 C ATOM 326 NH1 ARG A 20 -7.547 1.366 -6.546 1.00 0.00 N ATOM 327 NH2 ARG A 20 -8.744 -0.210 -7.538 1.00 0.00 N ATOM 0 H ARG A 20 -8.968 5.886 -1.966 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.155 3.278 -3.151 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.554 3.988 -3.052 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.148 5.197 -4.254 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.182 3.204 -5.269 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.564 3.477 -5.884 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.765 1.727 -4.139 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.457 1.335 -3.908 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.554 0.350 -6.059 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.443 2.092 -5.837 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -6.784 1.174 -7.195 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.600 -0.757 -7.632 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.961 -0.375 -8.171 1.00 0.00 H new ATOM 340 N THR A 21 -6.067 4.539 -3.876 1.00 0.00 N ATOM 341 CA THR A 21 -4.877 5.329 -4.291 1.00 0.00 C ATOM 342 C THR A 21 -4.742 6.696 -3.512 1.00 0.00 C ATOM 343 O THR A 21 -4.606 7.773 -4.083 1.00 0.00 O ATOM 344 CB THR A 21 -4.759 5.391 -5.823 1.00 0.00 C ATOM 345 OG1 THR A 21 -5.351 6.550 -6.400 1.00 0.00 O ATOM 346 CG2 THR A 21 -5.480 4.167 -6.455 1.00 0.00 C ATOM 0 H THR A 21 -5.838 3.741 -3.284 1.00 0.00 H new ATOM 0 HA THR A 21 -3.978 4.800 -3.975 1.00 0.00 H new ATOM 0 HB THR A 21 -3.689 5.406 -6.029 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.305 6.576 -6.176 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.394 4.215 -7.541 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.019 3.247 -6.095 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.533 4.180 -6.174 1.00 0.00 H new ATOM 354 N GLY A 22 -4.939 6.608 -2.181 1.00 0.00 N ATOM 355 CA GLY A 22 -4.782 7.750 -1.245 1.00 0.00 C ATOM 356 C GLY A 22 -3.630 7.714 -0.199 1.00 0.00 C ATOM 357 O GLY A 22 -3.717 8.539 0.718 1.00 0.00 O ATOM 0 H GLY A 22 -5.213 5.741 -1.719 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.655 8.652 -1.844 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.719 7.860 -0.699 1.00 0.00 H new ATOM 361 N PRO A 23 -2.551 6.880 -0.226 1.00 0.00 N ATOM 362 CA PRO A 23 -2.137 5.956 -1.338 1.00 0.00 C ATOM 363 C PRO A 23 -1.906 4.429 -1.094 1.00 0.00 C ATOM 364 O PRO A 23 -0.969 4.101 -0.312 1.00 0.00 O ATOM 365 CB PRO A 23 -0.782 6.688 -1.574 1.00 0.00 C ATOM 366 CG PRO A 23 -0.181 6.797 -0.168 1.00 0.00 C ATOM 367 CD PRO A 23 -1.393 7.082 0.707 1.00 0.00 C ATOM 0 HA PRO A 23 -2.903 5.845 -2.106 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.133 6.124 -2.245 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.930 7.670 -2.024 1.00 0.00 H new ATOM 0 HG2 PRO A 23 0.321 5.876 0.128 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.557 7.597 -0.106 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.441 6.405 1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -1.371 8.096 1.106 1.00 0.00 H new ATOM 375 N LEU A 24 -2.516 3.440 -1.764 1.00 0.00 N ATOM 376 CA LEU A 24 -2.101 2.013 -1.536 1.00 0.00 C ATOM 377 C LEU A 24 -2.056 0.956 -2.674 1.00 0.00 C ATOM 378 O LEU A 24 -2.933 0.830 -3.493 1.00 0.00 O ATOM 379 CB LEU A 24 -2.831 1.453 -0.279 1.00 0.00 C ATOM 380 CG LEU A 24 -2.486 1.949 1.137 1.00 0.00 C ATOM 381 CD1 LEU A 24 -0.992 1.973 1.428 1.00 0.00 C ATOM 382 CD2 LEU A 24 -2.995 3.366 1.396 1.00 0.00 C ATOM 0 H LEU A 24 -3.267 3.572 -2.442 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.026 2.149 -1.420 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.896 1.630 -0.426 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.684 0.373 -0.281 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.979 1.227 1.787 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.825 2.333 2.443 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.586 0.966 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.494 2.637 0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.727 3.670 2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.543 4.052 0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.079 3.389 1.286 1.00 0.00 H new ATOM 394 N CYS A 25 -0.950 0.205 -2.727 1.00 0.00 N ATOM 395 CA CYS A 25 0.454 0.626 -2.451 1.00 0.00 C ATOM 396 C CYS A 25 1.474 0.764 -3.600 1.00 0.00 C ATOM 397 O CYS A 25 2.526 1.267 -3.179 1.00 0.00 O ATOM 398 CB CYS A 25 0.936 -0.221 -1.176 1.00 0.00 C ATOM 399 SG CYS A 25 1.851 1.098 -0.130 1.00 0.00 S ATOM 0 H CYS A 25 -1.001 -0.782 -2.980 1.00 0.00 H new ATOM 0 HA CYS A 25 0.424 1.697 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.095 -0.657 -0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.593 -1.043 -1.459 1.00 0.00 H new ATOM 0 HG CYS A 25 3.130 0.871 -0.168 1.00 0.00 H new ATOM 405 N PRO A 26 1.237 0.657 -4.848 1.00 0.00 N ATOM 406 CA PRO A 26 1.833 1.691 -5.749 1.00 0.00 C ATOM 407 C PRO A 26 1.043 3.031 -5.812 1.00 0.00 C ATOM 408 O PRO A 26 1.301 3.861 -6.696 1.00 0.00 O ATOM 409 CB PRO A 26 1.859 0.885 -7.024 1.00 0.00 C ATOM 410 CG PRO A 26 0.368 0.403 -7.004 1.00 0.00 C ATOM 411 CD PRO A 26 0.046 0.099 -5.527 1.00 0.00 C ATOM 0 HA PRO A 26 2.800 2.088 -5.441 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.101 1.484 -7.902 1.00 0.00 H new ATOM 0 HB3 PRO A 26 2.573 0.062 -6.993 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.297 1.171 -7.399 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.235 -0.484 -7.624 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.876 0.580 -5.200 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -0.069 -0.969 -5.343 1.00 0.00 H new ATOM 419 N ALA A 27 0.129 3.320 -4.886 1.00 0.00 N ATOM 420 CA ALA A 27 -0.029 4.751 -4.470 1.00 0.00 C ATOM 421 C ALA A 27 1.164 5.187 -3.539 1.00 0.00 C ATOM 422 O ALA A 27 1.329 6.374 -3.259 1.00 0.00 O ATOM 423 CB ALA A 27 -1.441 4.881 -3.873 1.00 0.00 C ATOM 0 H ALA A 27 -0.485 2.649 -4.425 1.00 0.00 H new ATOM 0 HA ALA A 27 0.036 5.454 -5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.607 5.910 -3.553 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.181 4.611 -4.627 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.536 4.214 -3.016 1.00 0.00 H new ATOM 429 N CYS A 28 2.114 4.294 -3.156 1.00 0.00 N ATOM 430 CA CYS A 28 2.864 4.508 -1.889 1.00 0.00 C ATOM 431 C CYS A 28 3.928 5.660 -1.900 1.00 0.00 C ATOM 432 O CYS A 28 4.889 5.641 -2.670 1.00 0.00 O ATOM 433 CB CYS A 28 3.345 3.167 -1.304 1.00 0.00 C ATOM 434 SG CYS A 28 5.131 3.105 -0.938 1.00 0.00 S ATOM 0 H CYS A 28 2.371 3.456 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 28 2.145 4.922 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.791 2.964 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.102 2.370 -2.006 1.00 0.00 H new ATOM 0 HG CYS A 28 5.535 1.870 -0.957 1.00 0.00 H new