USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= 0.13 USER MOD Single : A 13 GLN : amide:sc= -2.93! C(o=-2.9!,f=-4.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= 1.17 K(o=1.2,f=-0.34) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.178 USER MOD Single : A 32 THR OG1 : rot 170:sc= 0 USER MOD Single : A 34 CYS SG : rot -56:sc= 0.525 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.633 USER MOD Single : A 46 GLN : amide:sc= -0.0652 K(o=-0.065,f=-0.81) USER MOD Single : A 47 THR OG1 : rot -140:sc= -0.0372 USER MOD Single : A 48 GLN : amide:sc= -1 K(o=-1,f=-1.6) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.986 K(o=0.99,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 9.417 -2.003 -0.325 1.00 0.00 N ATOM 105 CA PRO A 9 9.081 -2.276 1.069 1.00 0.00 C ATOM 106 C PRO A 9 9.495 -3.679 1.502 1.00 0.00 C ATOM 107 O PRO A 9 9.309 -4.654 0.769 1.00 0.00 O ATOM 108 CB PRO A 9 7.561 -2.131 1.087 1.00 0.00 C ATOM 109 CG PRO A 9 7.131 -2.528 -0.282 1.00 0.00 C ATOM 110 CD PRO A 9 8.247 -2.128 -1.213 1.00 0.00 C ATOM 0 HA PRO A 9 9.598 -1.609 1.759 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.110 -2.771 1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.263 -1.108 1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.947 -3.601 -0.335 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.200 -2.031 -0.556 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.410 -2.878 -1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.028 -1.189 -1.720 1.00 0.00 H new ATOM 118 N THR A 10 10.072 -3.772 2.687 1.00 0.00 N ATOM 119 CA THR A 10 10.471 -5.052 3.250 1.00 0.00 C ATOM 120 C THR A 10 9.256 -5.790 3.803 1.00 0.00 C ATOM 121 O THR A 10 8.187 -5.200 3.950 1.00 0.00 O ATOM 122 CB THR A 10 11.495 -4.842 4.375 1.00 0.00 C ATOM 123 OG1 THR A 10 11.309 -3.542 4.951 1.00 0.00 O ATOM 124 CG2 THR A 10 12.911 -4.959 3.841 1.00 0.00 C ATOM 0 H THR A 10 10.276 -2.970 3.283 1.00 0.00 H new ATOM 0 HA THR A 10 10.923 -5.649 2.458 1.00 0.00 H new ATOM 0 HB THR A 10 11.344 -5.611 5.133 1.00 0.00 H new ATOM 0 HG1 THR A 10 11.961 -3.407 5.670 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.620 -4.807 4.654 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.057 -5.950 3.412 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.073 -4.204 3.072 1.00 0.00 H new ATOM 132 N GLU A 11 9.418 -7.072 4.105 1.00 0.00 N ATOM 133 CA GLU A 11 8.335 -7.875 4.663 1.00 0.00 C ATOM 134 C GLU A 11 7.843 -7.279 5.974 1.00 0.00 C ATOM 135 O GLU A 11 6.642 -7.248 6.242 1.00 0.00 O ATOM 136 CB GLU A 11 8.801 -9.314 4.880 1.00 0.00 C ATOM 137 CG GLU A 11 9.179 -10.029 3.594 1.00 0.00 C ATOM 138 CD GLU A 11 10.667 -9.984 3.320 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.304 -8.950 3.613 1.00 0.00 O ATOM 140 OE2 GLU A 11 11.209 -10.988 2.812 1.00 0.00 O ATOM 0 H GLU A 11 10.292 -7.580 3.973 1.00 0.00 H new ATOM 0 HA GLU A 11 7.508 -7.875 3.953 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.660 -9.312 5.551 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.009 -9.873 5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.855 -11.068 3.651 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.645 -9.574 2.759 1.00 0.00 H new ATOM 147 N ASP A 12 8.777 -6.787 6.779 1.00 0.00 N ATOM 148 CA ASP A 12 8.443 -6.146 8.045 1.00 0.00 C ATOM 149 C ASP A 12 7.619 -4.893 7.791 1.00 0.00 C ATOM 150 O ASP A 12 6.706 -4.566 8.551 1.00 0.00 O ATOM 151 CB ASP A 12 9.709 -5.777 8.833 1.00 0.00 C ATOM 152 CG ASP A 12 10.944 -6.541 8.384 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.394 -6.343 7.232 1.00 0.00 O ATOM 154 OD2 ASP A 12 11.475 -7.341 9.184 1.00 0.00 O ATOM 0 H ASP A 12 9.776 -6.820 6.576 1.00 0.00 H new ATOM 0 HA ASP A 12 7.863 -6.854 8.637 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.894 -4.708 8.728 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.537 -5.969 9.892 1.00 0.00 H new ATOM 159 N GLN A 13 7.941 -4.204 6.705 1.00 0.00 N ATOM 160 CA GLN A 13 7.231 -3.007 6.320 1.00 0.00 C ATOM 161 C GLN A 13 5.851 -3.374 5.777 1.00 0.00 C ATOM 162 O GLN A 13 4.865 -2.687 6.034 1.00 0.00 O ATOM 163 CB GLN A 13 8.045 -2.245 5.276 1.00 0.00 C ATOM 164 CG GLN A 13 7.318 -1.051 4.699 1.00 0.00 C ATOM 165 CD GLN A 13 6.941 -0.035 5.758 1.00 0.00 C ATOM 166 OE1 GLN A 13 5.790 0.387 5.850 1.00 0.00 O ATOM 167 NE2 GLN A 13 7.910 0.361 6.569 1.00 0.00 N ATOM 0 H GLN A 13 8.699 -4.463 6.073 1.00 0.00 H new ATOM 0 HA GLN A 13 7.094 -2.365 7.190 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.978 -1.909 5.729 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.310 -2.925 4.466 1.00 0.00 H new ATOM 0 HG2 GLN A 13 7.949 -0.573 3.949 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.417 -1.390 4.188 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.852 -0.014 6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.714 1.041 7.304 1.00 0.00 H new ATOM 176 N VAL A 14 5.792 -4.481 5.044 1.00 0.00 N ATOM 177 CA VAL A 14 4.537 -4.981 4.501 1.00 0.00 C ATOM 178 C VAL A 14 3.550 -5.282 5.628 1.00 0.00 C ATOM 179 O VAL A 14 2.349 -5.077 5.478 1.00 0.00 O ATOM 180 CB VAL A 14 4.764 -6.245 3.639 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.447 -6.915 3.273 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.545 -5.893 2.384 1.00 0.00 C ATOM 0 H VAL A 14 6.605 -5.051 4.812 1.00 0.00 H new ATOM 0 HA VAL A 14 4.117 -4.205 3.861 1.00 0.00 H new ATOM 0 HB VAL A 14 5.343 -6.953 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.645 -7.799 2.667 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.923 -7.208 4.183 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.829 -6.218 2.707 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.698 -6.792 1.786 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.986 -5.160 1.801 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.512 -5.474 2.663 1.00 0.00 H new ATOM 192 N GLU A 15 4.067 -5.741 6.763 1.00 0.00 N ATOM 193 CA GLU A 15 3.239 -5.991 7.939 1.00 0.00 C ATOM 194 C GLU A 15 2.513 -4.717 8.371 1.00 0.00 C ATOM 195 O GLU A 15 1.338 -4.749 8.745 1.00 0.00 O ATOM 196 CB GLU A 15 4.099 -6.510 9.092 1.00 0.00 C ATOM 197 CG GLU A 15 4.756 -7.851 8.805 1.00 0.00 C ATOM 198 CD GLU A 15 3.778 -9.004 8.855 1.00 0.00 C ATOM 199 OE1 GLU A 15 2.856 -9.044 8.016 1.00 0.00 O ATOM 200 OE2 GLU A 15 3.921 -9.873 9.737 1.00 0.00 O ATOM 0 H GLU A 15 5.057 -5.948 6.894 1.00 0.00 H new ATOM 0 HA GLU A 15 2.497 -6.745 7.677 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.873 -5.776 9.316 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.479 -6.602 9.984 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.223 -7.819 7.821 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.552 -8.023 9.530 1.00 0.00 H new ATOM 207 N ILE A 16 3.222 -3.600 8.310 1.00 0.00 N ATOM 208 CA ILE A 16 2.649 -2.302 8.641 1.00 0.00 C ATOM 209 C ILE A 16 1.716 -1.839 7.523 1.00 0.00 C ATOM 210 O ILE A 16 0.599 -1.376 7.771 1.00 0.00 O ATOM 211 CB ILE A 16 3.766 -1.251 8.854 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.601 -1.605 10.085 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.189 0.148 8.988 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.072 -1.281 9.930 1.00 0.00 C ATOM 0 H ILE A 16 4.203 -3.566 8.032 1.00 0.00 H new ATOM 0 HA ILE A 16 2.081 -2.404 9.566 1.00 0.00 H new ATOM 0 HB ILE A 16 4.411 -1.263 7.976 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.208 -1.068 10.948 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.491 -2.669 10.295 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.998 0.863 9.136 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.641 0.404 8.081 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.513 0.183 9.843 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.603 -1.558 10.840 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.481 -1.839 9.087 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.192 -0.213 9.751 1.00 0.00 H new ATOM 226 N LEU A 17 2.184 -2.002 6.294 1.00 0.00 N ATOM 227 CA LEU A 17 1.468 -1.545 5.112 1.00 0.00 C ATOM 228 C LEU A 17 0.140 -2.276 4.929 1.00 0.00 C ATOM 229 O LEU A 17 -0.895 -1.640 4.743 1.00 0.00 O ATOM 230 CB LEU A 17 2.344 -1.748 3.875 1.00 0.00 C ATOM 231 CG LEU A 17 2.776 -0.472 3.154 1.00 0.00 C ATOM 232 CD1 LEU A 17 2.738 0.719 4.092 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.167 -0.646 2.566 1.00 0.00 C ATOM 0 H LEU A 17 3.074 -2.456 6.088 1.00 0.00 H new ATOM 0 HA LEU A 17 1.245 -0.486 5.245 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.238 -2.297 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.803 -2.378 3.168 1.00 0.00 H new ATOM 0 HG LEU A 17 2.075 -0.282 2.341 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.050 1.615 3.555 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.723 0.855 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.414 0.544 4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.463 0.270 2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.876 -0.861 3.366 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.161 -1.472 1.855 1.00 0.00 H new ATOM 245 N GLU A 18 0.176 -3.602 4.996 1.00 0.00 N ATOM 246 CA GLU A 18 -1.016 -4.420 4.766 1.00 0.00 C ATOM 247 C GLU A 18 -2.114 -4.076 5.763 1.00 0.00 C ATOM 248 O GLU A 18 -3.291 -3.986 5.402 1.00 0.00 O ATOM 249 CB GLU A 18 -0.673 -5.908 4.854 1.00 0.00 C ATOM 250 CG GLU A 18 -1.649 -6.802 4.103 1.00 0.00 C ATOM 251 CD GLU A 18 -1.105 -7.289 2.774 1.00 0.00 C ATOM 252 OE1 GLU A 18 -0.467 -8.367 2.747 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.323 -6.611 1.752 1.00 0.00 O ATOM 0 H GLU A 18 1.018 -4.137 5.208 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.382 -4.203 3.763 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.330 -6.065 4.458 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.652 -6.206 5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.897 -7.662 4.725 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.576 -6.255 3.931 1.00 0.00 H new ATOM 260 N TYR A 19 -1.723 -3.870 7.015 1.00 0.00 N ATOM 261 CA TYR A 19 -2.669 -3.481 8.047 1.00 0.00 C ATOM 262 C TYR A 19 -3.238 -2.098 7.735 1.00 0.00 C ATOM 263 O TYR A 19 -4.453 -1.901 7.762 1.00 0.00 O ATOM 264 CB TYR A 19 -2.002 -3.495 9.435 1.00 0.00 C ATOM 265 CG TYR A 19 -2.465 -2.384 10.361 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.735 -2.403 10.932 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.636 -1.305 10.646 1.00 0.00 C ATOM 268 CE1 TYR A 19 -4.161 -1.379 11.758 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.055 -0.281 11.474 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.318 -0.320 12.025 1.00 0.00 C ATOM 271 OH TYR A 19 -3.740 0.704 12.843 1.00 0.00 O ATOM 0 H TYR A 19 -0.760 -3.966 7.337 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.486 -4.202 8.062 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.200 -4.455 9.911 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.922 -3.419 9.307 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.398 -3.231 10.726 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.647 -1.266 10.213 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.149 -1.408 12.192 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.395 0.547 11.689 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.026 1.370 12.929 1.00 0.00 H new ATOM 281 N ASN A 20 -2.352 -1.162 7.410 1.00 0.00 N ATOM 282 CA ASN A 20 -2.742 0.225 7.181 1.00 0.00 C ATOM 283 C ASN A 20 -3.645 0.353 5.964 1.00 0.00 C ATOM 284 O ASN A 20 -4.757 0.859 6.066 1.00 0.00 O ATOM 285 CB ASN A 20 -1.503 1.106 6.997 1.00 0.00 C ATOM 286 CG ASN A 20 -1.302 2.072 8.150 1.00 0.00 C ATOM 287 OD1 ASN A 20 -2.078 3.009 8.339 1.00 0.00 O ATOM 288 ND2 ASN A 20 -0.256 1.847 8.933 1.00 0.00 N ATOM 0 H ASN A 20 -1.354 -1.340 7.299 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.296 0.560 8.058 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.621 0.472 6.900 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.595 1.668 6.068 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.071 2.461 9.726 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.364 1.059 8.743 1.00 0.00 H new ATOM 295 N PHE A 21 -3.172 -0.150 4.830 1.00 0.00 N ATOM 296 CA PHE A 21 -3.858 0.010 3.547 1.00 0.00 C ATOM 297 C PHE A 21 -5.302 -0.488 3.609 1.00 0.00 C ATOM 298 O PHE A 21 -6.214 0.166 3.107 1.00 0.00 O ATOM 299 CB PHE A 21 -3.073 -0.731 2.455 1.00 0.00 C ATOM 300 CG PHE A 21 -3.842 -0.975 1.186 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.069 0.053 0.287 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.319 -2.240 0.887 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.767 -0.175 -0.884 1.00 0.00 C ATOM 304 CE2 PHE A 21 -5.017 -2.474 -0.281 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.238 -1.441 -1.170 1.00 0.00 C ATOM 0 H PHE A 21 -2.303 -0.680 4.771 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.899 1.073 3.308 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.178 -0.157 2.217 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.740 -1.690 2.853 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.697 1.044 0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.143 -3.053 1.576 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.944 0.636 -1.575 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.390 -3.464 -0.499 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.778 -1.623 -2.087 1.00 0.00 H new ATOM 315 N ASN A 22 -5.516 -1.633 4.235 1.00 0.00 N ATOM 316 CA ASN A 22 -6.857 -2.204 4.306 1.00 0.00 C ATOM 317 C ASN A 22 -7.677 -1.544 5.413 1.00 0.00 C ATOM 318 O ASN A 22 -8.899 -1.684 5.456 1.00 0.00 O ATOM 319 CB ASN A 22 -6.790 -3.732 4.486 1.00 0.00 C ATOM 320 CG ASN A 22 -6.921 -4.197 5.930 1.00 0.00 C ATOM 321 OD1 ASN A 22 -8.020 -4.286 6.479 1.00 0.00 O ATOM 322 ND2 ASN A 22 -5.797 -4.512 6.552 1.00 0.00 N ATOM 0 H ASN A 22 -4.791 -2.182 4.697 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.364 -2.003 3.362 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.582 -4.191 3.895 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.843 -4.093 4.084 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.823 -4.841 7.517 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.904 -4.426 6.066 1.00 0.00 H new ATOM 329 N LYS A 23 -7.006 -0.795 6.280 1.00 0.00 N ATOM 330 CA LYS A 23 -7.665 -0.167 7.417 1.00 0.00 C ATOM 331 C LYS A 23 -8.091 1.262 7.104 1.00 0.00 C ATOM 332 O LYS A 23 -9.282 1.569 7.104 1.00 0.00 O ATOM 333 CB LYS A 23 -6.743 -0.173 8.636 1.00 0.00 C ATOM 334 CG LYS A 23 -7.479 -0.196 9.962 1.00 0.00 C ATOM 335 CD LYS A 23 -7.250 1.087 10.738 1.00 0.00 C ATOM 336 CE LYS A 23 -8.312 1.293 11.798 1.00 0.00 C ATOM 337 NZ LYS A 23 -8.536 2.735 12.076 1.00 0.00 N ATOM 0 H LYS A 23 -6.005 -0.608 6.217 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.561 -0.748 7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.088 -1.042 8.580 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.105 0.710 8.601 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.546 -0.333 9.786 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.142 -1.047 10.554 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.267 1.059 11.208 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.251 1.934 10.051 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.246 0.836 11.472 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.013 0.787 12.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.269 2.838 12.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.651 3.166 12.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.845 3.212 11.205 1.00 0.00 H new ATOM 351 N VAL A 24 -7.118 2.135 6.837 1.00 0.00 N ATOM 352 CA VAL A 24 -7.403 3.556 6.657 1.00 0.00 C ATOM 353 C VAL A 24 -8.275 3.792 5.426 1.00 0.00 C ATOM 354 O VAL A 24 -9.401 4.278 5.543 1.00 0.00 O ATOM 355 CB VAL A 24 -6.108 4.415 6.576 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.039 3.763 5.714 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.409 5.814 6.060 1.00 0.00 C ATOM 0 H VAL A 24 -6.134 1.884 6.742 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.952 3.877 7.542 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.719 4.488 7.592 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.155 4.400 5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.775 2.792 6.134 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.420 3.629 4.701 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.486 6.391 6.014 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.846 5.748 5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.112 6.306 6.732 1.00 0.00 H new ATOM 447 N PRO A 30 -3.029 11.487 0.901 1.00 0.00 N ATOM 448 CA PRO A 30 -1.778 12.229 0.969 1.00 0.00 C ATOM 449 C PRO A 30 -1.328 12.426 2.408 1.00 0.00 C ATOM 450 O PRO A 30 -0.170 12.177 2.751 1.00 0.00 O ATOM 451 CB PRO A 30 -2.100 13.580 0.317 1.00 0.00 C ATOM 452 CG PRO A 30 -3.563 13.572 -0.010 1.00 0.00 C ATOM 453 CD PRO A 30 -4.167 12.340 0.606 1.00 0.00 C ATOM 0 HA PRO A 30 -0.965 11.702 0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.861 14.401 0.993 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.504 13.725 -0.584 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.046 14.469 0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.713 13.572 -1.090 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.727 12.581 1.509 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.861 11.853 -0.079 1.00 0.00 H new ATOM 461 N THR A 31 -2.262 12.850 3.247 1.00 0.00 N ATOM 462 CA THR A 31 -1.993 13.069 4.654 1.00 0.00 C ATOM 463 C THR A 31 -1.608 11.761 5.335 1.00 0.00 C ATOM 464 O THR A 31 -0.644 11.709 6.101 1.00 0.00 O ATOM 465 CB THR A 31 -3.221 13.677 5.349 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.296 13.798 4.403 1.00 0.00 O ATOM 467 CG2 THR A 31 -2.892 15.046 5.931 1.00 0.00 C ATOM 0 H THR A 31 -3.223 13.050 2.970 1.00 0.00 H new ATOM 0 HA THR A 31 -1.160 13.767 4.736 1.00 0.00 H new ATOM 0 HB THR A 31 -3.520 13.019 6.165 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.080 14.184 4.846 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.777 15.457 6.418 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.089 14.947 6.661 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.575 15.715 5.131 1.00 0.00 H new ATOM 475 N THR A 32 -2.351 10.701 5.028 1.00 0.00 N ATOM 476 CA THR A 32 -2.065 9.386 5.565 1.00 0.00 C ATOM 477 C THR A 32 -0.690 8.907 5.124 1.00 0.00 C ATOM 478 O THR A 32 0.085 8.419 5.940 1.00 0.00 O ATOM 479 CB THR A 32 -3.135 8.367 5.127 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.439 8.871 5.451 1.00 0.00 O ATOM 481 CG2 THR A 32 -2.926 7.021 5.805 1.00 0.00 C ATOM 0 H THR A 32 -3.159 10.734 4.406 1.00 0.00 H new ATOM 0 HA THR A 32 -2.079 9.465 6.652 1.00 0.00 H new ATOM 0 HB THR A 32 -3.048 8.223 4.050 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.121 8.306 5.032 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.697 6.324 5.475 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.944 6.629 5.540 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.987 7.145 6.886 1.00 0.00 H new ATOM 489 N LEU A 33 -0.382 9.085 3.842 1.00 0.00 N ATOM 490 CA LEU A 33 0.888 8.630 3.289 1.00 0.00 C ATOM 491 C LEU A 33 2.064 9.207 4.064 1.00 0.00 C ATOM 492 O LEU A 33 2.895 8.462 4.572 1.00 0.00 O ATOM 493 CB LEU A 33 1.007 9.016 1.814 1.00 0.00 C ATOM 494 CG LEU A 33 0.436 7.997 0.825 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.771 8.397 -0.600 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.965 6.604 1.120 1.00 0.00 C ATOM 0 H LEU A 33 -0.996 9.542 3.167 1.00 0.00 H new ATOM 0 HA LEU A 33 0.912 7.544 3.376 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.500 9.969 1.662 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.060 9.174 1.580 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.648 7.983 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.358 7.662 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.343 9.376 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.853 8.440 -0.721 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.546 5.897 0.405 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.052 6.602 1.037 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.678 6.312 2.130 1.00 0.00 H new ATOM 508 N CYS A 34 2.111 10.532 4.175 1.00 0.00 N ATOM 509 CA CYS A 34 3.204 11.204 4.869 1.00 0.00 C ATOM 510 C CYS A 34 3.267 10.788 6.340 1.00 0.00 C ATOM 511 O CYS A 34 4.348 10.533 6.872 1.00 0.00 O ATOM 512 CB CYS A 34 3.050 12.722 4.753 1.00 0.00 C ATOM 513 SG CYS A 34 3.553 13.389 3.150 1.00 0.00 S ATOM 0 H CYS A 34 1.405 11.161 3.793 1.00 0.00 H new ATOM 0 HA CYS A 34 4.139 10.904 4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.008 12.987 4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.641 13.198 5.535 1.00 0.00 H new ATOM 0 HG CYS A 34 4.781 13.042 2.902 1.00 0.00 H new ATOM 519 N LEU A 35 2.107 10.697 6.983 1.00 0.00 N ATOM 520 CA LEU A 35 2.045 10.360 8.402 1.00 0.00 C ATOM 521 C LEU A 35 2.504 8.924 8.658 1.00 0.00 C ATOM 522 O LEU A 35 3.359 8.681 9.508 1.00 0.00 O ATOM 523 CB LEU A 35 0.621 10.556 8.934 1.00 0.00 C ATOM 524 CG LEU A 35 0.371 11.888 9.646 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.036 12.395 9.357 1.00 0.00 C ATOM 526 CD2 LEU A 35 0.592 11.740 11.143 1.00 0.00 C ATOM 0 H LEU A 35 1.199 10.851 6.545 1.00 0.00 H new ATOM 0 HA LEU A 35 2.723 11.031 8.931 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.076 10.471 8.101 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.393 9.744 9.625 1.00 0.00 H new ATOM 0 HG LEU A 35 1.082 12.621 9.265 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.194 13.343 9.872 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.157 12.541 8.284 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.765 11.665 9.708 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.410 12.696 11.634 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.094 10.992 11.540 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.619 11.426 11.330 1.00 0.00 H new ATOM 538 N ILE A 36 1.954 7.977 7.910 1.00 0.00 N ATOM 539 CA ILE A 36 2.267 6.570 8.133 1.00 0.00 C ATOM 540 C ILE A 36 3.665 6.222 7.634 1.00 0.00 C ATOM 541 O ILE A 36 4.299 5.307 8.152 1.00 0.00 O ATOM 542 CB ILE A 36 1.229 5.623 7.488 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.325 5.645 5.957 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.176 5.998 7.942 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.613 4.488 5.290 1.00 0.00 C ATOM 0 H ILE A 36 1.296 8.153 7.151 1.00 0.00 H new ATOM 0 HA ILE A 36 2.230 6.421 9.212 1.00 0.00 H new ATOM 0 HB ILE A 36 1.448 4.607 7.817 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.905 6.581 5.588 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.376 5.631 5.667 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.899 5.325 7.482 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.242 5.915 9.027 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.394 7.023 7.643 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.723 4.568 4.208 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.048 3.548 5.630 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.445 4.513 5.550 1.00 0.00 H new ATOM 557 N ALA A 37 4.150 6.958 6.639 1.00 0.00 N ATOM 558 CA ALA A 37 5.508 6.758 6.147 1.00 0.00 C ATOM 559 C ALA A 37 6.515 7.173 7.212 1.00 0.00 C ATOM 560 O ALA A 37 7.537 6.512 7.412 1.00 0.00 O ATOM 561 CB ALA A 37 5.741 7.536 4.863 1.00 0.00 C ATOM 0 H ALA A 37 3.628 7.692 6.161 1.00 0.00 H new ATOM 0 HA ALA A 37 5.642 5.699 5.927 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.761 7.370 4.517 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.039 7.198 4.100 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.590 8.599 5.049 1.00 0.00 H new ATOM 567 N ALA A 38 6.219 8.272 7.896 1.00 0.00 N ATOM 568 CA ALA A 38 7.045 8.724 9.006 1.00 0.00 C ATOM 569 C ALA A 38 6.993 7.715 10.145 1.00 0.00 C ATOM 570 O ALA A 38 8.012 7.399 10.759 1.00 0.00 O ATOM 571 CB ALA A 38 6.589 10.094 9.484 1.00 0.00 C ATOM 0 H ALA A 38 5.413 8.866 7.700 1.00 0.00 H new ATOM 0 HA ALA A 38 8.076 8.807 8.663 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.217 10.417 10.314 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.671 10.810 8.667 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.552 10.037 9.814 1.00 0.00 H new ATOM 577 N GLU A 39 5.800 7.195 10.401 1.00 0.00 N ATOM 578 CA GLU A 39 5.594 6.200 11.445 1.00 0.00 C ATOM 579 C GLU A 39 6.336 4.900 11.135 1.00 0.00 C ATOM 580 O GLU A 39 7.049 4.361 11.986 1.00 0.00 O ATOM 581 CB GLU A 39 4.102 5.913 11.604 1.00 0.00 C ATOM 582 CG GLU A 39 3.560 6.244 12.983 1.00 0.00 C ATOM 583 CD GLU A 39 3.840 5.158 14.000 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.713 3.967 13.659 1.00 0.00 O ATOM 585 OE2 GLU A 39 4.193 5.496 15.149 1.00 0.00 O ATOM 0 H GLU A 39 4.952 7.449 9.894 1.00 0.00 H new ATOM 0 HA GLU A 39 5.993 6.605 12.375 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.550 6.486 10.859 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.920 4.859 11.395 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.001 7.180 13.327 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.484 6.404 12.917 1.00 0.00 H new ATOM 592 N ALA A 40 6.171 4.409 9.912 1.00 0.00 N ATOM 593 CA ALA A 40 6.734 3.125 9.509 1.00 0.00 C ATOM 594 C ALA A 40 8.209 3.238 9.124 1.00 0.00 C ATOM 595 O ALA A 40 8.856 2.232 8.839 1.00 0.00 O ATOM 596 CB ALA A 40 5.929 2.549 8.357 1.00 0.00 C ATOM 0 H ALA A 40 5.648 4.885 9.177 1.00 0.00 H new ATOM 0 HA ALA A 40 6.677 2.454 10.366 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.354 1.590 8.060 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.895 2.406 8.671 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.960 3.237 7.512 1.00 0.00 H new ATOM 602 N GLY A 41 8.724 4.462 9.099 1.00 0.00 N ATOM 603 CA GLY A 41 10.135 4.678 8.823 1.00 0.00 C ATOM 604 C GLY A 41 10.512 4.383 7.381 1.00 0.00 C ATOM 605 O GLY A 41 11.520 3.726 7.119 1.00 0.00 O ATOM 0 H GLY A 41 8.188 5.313 9.266 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.390 5.712 9.055 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.729 4.047 9.484 1.00 0.00 H new ATOM 609 N LEU A 42 9.705 4.865 6.445 1.00 0.00 N ATOM 610 CA LEU A 42 9.967 4.668 5.029 1.00 0.00 C ATOM 611 C LEU A 42 9.476 5.882 4.241 1.00 0.00 C ATOM 612 O LEU A 42 8.783 6.741 4.789 1.00 0.00 O ATOM 613 CB LEU A 42 9.301 3.365 4.569 1.00 0.00 C ATOM 614 CG LEU A 42 8.320 3.475 3.406 1.00 0.00 C ATOM 615 CD1 LEU A 42 8.835 2.672 2.224 1.00 0.00 C ATOM 616 CD2 LEU A 42 6.938 2.991 3.817 1.00 0.00 C ATOM 0 H LEU A 42 8.859 5.398 6.645 1.00 0.00 H new ATOM 0 HA LEU A 42 11.038 4.576 4.847 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.085 2.662 4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.774 2.932 5.420 1.00 0.00 H new ATOM 0 HG LEU A 42 8.236 4.522 3.116 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.132 2.753 1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.806 3.060 1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.938 1.626 2.512 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.255 3.079 2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.996 1.948 4.130 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.571 3.598 4.644 1.00 0.00 H new ATOM 628 N THR A 43 9.837 5.971 2.970 1.00 0.00 N ATOM 629 CA THR A 43 9.492 7.141 2.177 1.00 0.00 C ATOM 630 C THR A 43 8.112 7.001 1.540 1.00 0.00 C ATOM 631 O THR A 43 7.722 5.916 1.104 1.00 0.00 O ATOM 632 CB THR A 43 10.536 7.409 1.084 1.00 0.00 C ATOM 633 OG1 THR A 43 10.962 6.175 0.499 1.00 0.00 O ATOM 634 CG2 THR A 43 11.735 8.152 1.648 1.00 0.00 C ATOM 0 H THR A 43 10.363 5.255 2.469 1.00 0.00 H new ATOM 0 HA THR A 43 9.477 7.988 2.863 1.00 0.00 H new ATOM 0 HB THR A 43 10.074 8.032 0.318 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.627 6.356 -0.198 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.460 8.329 0.853 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.410 9.106 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.197 7.554 2.434 1.00 0.00 H new ATOM 642 N GLU A 44 7.400 8.124 1.477 1.00 0.00 N ATOM 643 CA GLU A 44 6.018 8.180 1.002 1.00 0.00 C ATOM 644 C GLU A 44 5.835 7.547 -0.373 1.00 0.00 C ATOM 645 O GLU A 44 4.848 6.855 -0.612 1.00 0.00 O ATOM 646 CB GLU A 44 5.565 9.634 0.940 1.00 0.00 C ATOM 647 CG GLU A 44 5.549 10.321 2.292 1.00 0.00 C ATOM 648 CD GLU A 44 6.759 11.208 2.500 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.900 10.694 2.418 1.00 0.00 O ATOM 650 OE2 GLU A 44 6.580 12.421 2.736 1.00 0.00 O ATOM 0 H GLU A 44 7.770 9.032 1.758 1.00 0.00 H new ATOM 0 HA GLU A 44 5.415 7.608 1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.226 10.184 0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.565 9.677 0.508 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.643 10.920 2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 44 5.513 9.568 3.079 1.00 0.00 H new ATOM 657 N GLU A 45 6.777 7.799 -1.273 1.00 0.00 N ATOM 658 CA GLU A 45 6.682 7.304 -2.644 1.00 0.00 C ATOM 659 C GLU A 45 6.520 5.785 -2.679 1.00 0.00 C ATOM 660 O GLU A 45 5.690 5.259 -3.420 1.00 0.00 O ATOM 661 CB GLU A 45 7.913 7.726 -3.450 1.00 0.00 C ATOM 662 CG GLU A 45 8.208 6.831 -4.644 1.00 0.00 C ATOM 663 CD GLU A 45 8.502 7.610 -5.905 1.00 0.00 C ATOM 664 OE1 GLU A 45 7.885 8.673 -6.114 1.00 0.00 O ATOM 665 OE2 GLU A 45 9.348 7.155 -6.703 1.00 0.00 O ATOM 0 H GLU A 45 7.617 8.344 -1.080 1.00 0.00 H new ATOM 0 HA GLU A 45 5.794 7.746 -3.097 1.00 0.00 H new ATOM 0 HB2 GLU A 45 7.771 8.748 -3.801 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.781 7.733 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.060 6.192 -4.411 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.356 6.175 -4.819 1.00 0.00 H new ATOM 672 N GLN A 46 7.303 5.086 -1.867 1.00 0.00 N ATOM 673 CA GLN A 46 7.238 3.631 -1.831 1.00 0.00 C ATOM 674 C GLN A 46 5.931 3.175 -1.195 1.00 0.00 C ATOM 675 O GLN A 46 5.355 2.167 -1.602 1.00 0.00 O ATOM 676 CB GLN A 46 8.422 3.049 -1.066 1.00 0.00 C ATOM 677 CG GLN A 46 9.753 3.692 -1.406 1.00 0.00 C ATOM 678 CD GLN A 46 10.889 2.692 -1.435 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.812 1.627 -0.823 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.954 3.032 -2.140 1.00 0.00 N ATOM 0 H GLN A 46 7.985 5.498 -1.230 1.00 0.00 H new ATOM 0 HA GLN A 46 7.280 3.266 -2.857 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.240 3.159 0.003 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.484 1.980 -1.271 1.00 0.00 H new ATOM 0 HG2 GLN A 46 9.679 4.181 -2.377 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.975 4.468 -0.674 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.976 3.925 -2.632 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.754 2.401 -2.192 1.00 0.00 H new ATOM 689 N THR A 47 5.468 3.927 -0.200 1.00 0.00 N ATOM 690 CA THR A 47 4.187 3.653 0.434 1.00 0.00 C ATOM 691 C THR A 47 3.060 3.778 -0.586 1.00 0.00 C ATOM 692 O THR A 47 2.170 2.933 -0.658 1.00 0.00 O ATOM 693 CB THR A 47 3.930 4.624 1.601 1.00 0.00 C ATOM 694 OG1 THR A 47 5.171 5.182 2.048 1.00 0.00 O ATOM 695 CG2 THR A 47 3.243 3.920 2.757 1.00 0.00 C ATOM 0 H THR A 47 5.964 4.732 0.183 1.00 0.00 H new ATOM 0 HA THR A 47 4.216 2.636 0.825 1.00 0.00 H new ATOM 0 HB THR A 47 3.275 5.419 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.170 5.239 3.026 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.074 4.630 3.567 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.287 3.518 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.874 3.106 3.114 1.00 0.00 H new ATOM 703 N GLN A 48 3.127 4.836 -1.384 1.00 0.00 N ATOM 704 CA GLN A 48 2.157 5.077 -2.442 1.00 0.00 C ATOM 705 C GLN A 48 2.242 3.983 -3.507 1.00 0.00 C ATOM 706 O GLN A 48 1.220 3.468 -3.963 1.00 0.00 O ATOM 707 CB GLN A 48 2.407 6.461 -3.056 1.00 0.00 C ATOM 708 CG GLN A 48 2.185 6.541 -4.559 1.00 0.00 C ATOM 709 CD GLN A 48 1.039 7.459 -4.927 1.00 0.00 C ATOM 710 OE1 GLN A 48 -0.100 7.248 -4.514 1.00 0.00 O ATOM 711 NE2 GLN A 48 1.333 8.484 -5.713 1.00 0.00 N ATOM 0 H GLN A 48 3.853 5.549 -1.316 1.00 0.00 H new ATOM 0 HA GLN A 48 1.151 5.053 -2.022 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.753 7.183 -2.567 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.432 6.760 -2.838 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.098 6.894 -5.040 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.986 5.542 -4.947 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.291 8.623 -6.033 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.601 9.135 -5.998 1.00 0.00 H new ATOM 720 N LYS A 49 3.470 3.631 -3.883 1.00 0.00 N ATOM 721 CA LYS A 49 3.714 2.582 -4.871 1.00 0.00 C ATOM 722 C LYS A 49 3.087 1.266 -4.418 1.00 0.00 C ATOM 723 O LYS A 49 2.457 0.555 -5.206 1.00 0.00 O ATOM 724 CB LYS A 49 5.224 2.409 -5.079 1.00 0.00 C ATOM 725 CG LYS A 49 5.616 1.108 -5.759 1.00 0.00 C ATOM 726 CD LYS A 49 6.543 1.352 -6.938 1.00 0.00 C ATOM 727 CE LYS A 49 6.931 0.049 -7.618 1.00 0.00 C ATOM 728 NZ LYS A 49 8.407 -0.121 -7.697 1.00 0.00 N ATOM 0 H LYS A 49 4.318 4.061 -3.515 1.00 0.00 H new ATOM 0 HA LYS A 49 3.255 2.872 -5.816 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.595 3.243 -5.675 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.721 2.463 -4.110 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.107 0.453 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.720 0.591 -6.101 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.054 2.008 -7.658 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.441 1.867 -6.596 1.00 0.00 H new ATOM 0 HE2 LYS A 49 6.499 -0.788 -7.070 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.509 0.025 -8.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.628 -1.022 -8.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 8.818 0.664 -8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.808 -0.124 -6.737 1.00 0.00 H new ATOM 742 N TRP A 50 3.255 0.960 -3.143 1.00 0.00 N ATOM 743 CA TRP A 50 2.722 -0.260 -2.569 1.00 0.00 C ATOM 744 C TRP A 50 1.197 -0.194 -2.473 1.00 0.00 C ATOM 745 O TRP A 50 0.503 -1.134 -2.866 1.00 0.00 O ATOM 746 CB TRP A 50 3.343 -0.494 -1.192 1.00 0.00 C ATOM 747 CG TRP A 50 2.998 -1.822 -0.593 1.00 0.00 C ATOM 748 CD1 TRP A 50 3.738 -2.969 -0.637 1.00 0.00 C ATOM 749 CD2 TRP A 50 1.822 -2.132 0.157 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.092 -3.968 0.050 1.00 0.00 N ATOM 751 CE2 TRP A 50 1.912 -3.480 0.542 1.00 0.00 C ATOM 752 CE3 TRP A 50 0.702 -1.392 0.538 1.00 0.00 C ATOM 753 CZ2 TRP A 50 0.919 -4.102 1.291 1.00 0.00 C ATOM 754 CZ3 TRP A 50 -0.277 -2.005 1.278 1.00 0.00 C ATOM 755 CH2 TRP A 50 -0.167 -3.351 1.651 1.00 0.00 C ATOM 0 H TRP A 50 3.762 1.548 -2.481 1.00 0.00 H new ATOM 0 HA TRP A 50 2.977 -1.097 -3.219 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.427 -0.413 -1.274 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.014 0.296 -0.516 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.689 -3.075 -1.137 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.436 -4.920 0.173 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.607 -0.354 0.255 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.002 -5.140 1.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -1.147 -1.440 1.578 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.955 -3.805 2.234 1.00 0.00 H new ATOM 766 N PHE A 51 0.679 0.922 -1.963 1.00 0.00 N ATOM 767 CA PHE A 51 -0.766 1.102 -1.827 1.00 0.00 C ATOM 768 C PHE A 51 -1.450 0.917 -3.184 1.00 0.00 C ATOM 769 O PHE A 51 -2.470 0.235 -3.297 1.00 0.00 O ATOM 770 CB PHE A 51 -1.083 2.504 -1.282 1.00 0.00 C ATOM 771 CG PHE A 51 -1.257 2.569 0.215 1.00 0.00 C ATOM 772 CD1 PHE A 51 -0.307 2.030 1.065 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.376 3.177 0.771 1.00 0.00 C ATOM 774 CE1 PHE A 51 -0.465 2.088 2.435 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.540 3.240 2.146 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.581 2.694 2.977 1.00 0.00 C ATOM 0 H PHE A 51 1.236 1.713 -1.638 1.00 0.00 H new ATOM 0 HA PHE A 51 -1.141 0.354 -1.128 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.281 3.182 -1.572 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.994 2.867 -1.757 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.571 1.557 0.650 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.127 3.606 0.124 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.285 1.659 3.083 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.415 3.714 2.566 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.704 2.741 4.049 1.00 0.00 H new ATOM 786 N LYS A 52 -0.853 1.512 -4.215 1.00 0.00 N ATOM 787 CA LYS A 52 -1.390 1.449 -5.570 1.00 0.00 C ATOM 788 C LYS A 52 -1.393 0.020 -6.103 1.00 0.00 C ATOM 789 O LYS A 52 -2.345 -0.405 -6.762 1.00 0.00 O ATOM 790 CB LYS A 52 -0.573 2.337 -6.508 1.00 0.00 C ATOM 791 CG LYS A 52 -1.182 3.710 -6.742 1.00 0.00 C ATOM 792 CD LYS A 52 -0.111 4.785 -6.810 1.00 0.00 C ATOM 793 CE LYS A 52 0.032 5.343 -8.214 1.00 0.00 C ATOM 794 NZ LYS A 52 1.344 4.998 -8.814 1.00 0.00 N ATOM 0 H LYS A 52 0.011 2.048 -4.134 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.419 1.806 -5.531 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.428 2.460 -6.095 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.463 1.831 -7.467 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.753 3.703 -7.670 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.882 3.941 -5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.360 5.592 -6.121 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.843 4.370 -6.484 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.769 4.954 -8.843 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.082 6.427 -8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.403 5.397 -9.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 2.108 5.391 -8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.442 3.964 -8.863 1.00 0.00 H new ATOM 808 N GLN A 53 -0.326 -0.721 -5.827 1.00 0.00 N ATOM 809 CA GLN A 53 -0.211 -2.087 -6.321 1.00 0.00 C ATOM 810 C GLN A 53 -1.247 -2.988 -5.653 1.00 0.00 C ATOM 811 O GLN A 53 -1.762 -3.921 -6.267 1.00 0.00 O ATOM 812 CB GLN A 53 1.220 -2.621 -6.126 1.00 0.00 C ATOM 813 CG GLN A 53 1.479 -3.334 -4.804 1.00 0.00 C ATOM 814 CD GLN A 53 1.393 -4.841 -4.931 1.00 0.00 C ATOM 815 OE1 GLN A 53 0.371 -5.443 -4.602 1.00 0.00 O ATOM 816 NE2 GLN A 53 2.456 -5.459 -5.412 1.00 0.00 N ATOM 0 H GLN A 53 0.466 -0.402 -5.268 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.415 -2.088 -7.392 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.447 -3.309 -6.940 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.916 -1.786 -6.211 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.467 -3.060 -4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.756 -2.993 -4.063 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.283 -4.922 -5.673 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.450 -6.473 -5.523 1.00 0.00 H new ATOM 825 N ARG A 54 -1.570 -2.684 -4.401 1.00 0.00 N ATOM 826 CA ARG A 54 -2.561 -3.456 -3.665 1.00 0.00 C ATOM 827 C ARG A 54 -3.953 -3.148 -4.166 1.00 0.00 C ATOM 828 O ARG A 54 -4.807 -4.024 -4.219 1.00 0.00 O ATOM 829 CB ARG A 54 -2.482 -3.156 -2.177 1.00 0.00 C ATOM 830 CG ARG A 54 -1.207 -3.647 -1.553 1.00 0.00 C ATOM 831 CD ARG A 54 -1.291 -5.124 -1.214 1.00 0.00 C ATOM 832 NE ARG A 54 -0.400 -5.933 -2.044 1.00 0.00 N ATOM 833 CZ ARG A 54 0.167 -7.066 -1.640 1.00 0.00 C ATOM 834 NH1 ARG A 54 -0.017 -7.504 -0.400 1.00 0.00 N ATOM 835 NH2 ARG A 54 0.931 -7.759 -2.473 1.00 0.00 N ATOM 0 H ARG A 54 -1.161 -1.911 -3.877 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.347 -4.513 -3.826 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.566 -2.080 -2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.330 -3.618 -1.672 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.376 -3.476 -2.237 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.999 -3.076 -0.648 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.038 -5.269 -0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.317 -5.467 -1.344 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.201 -5.609 -2.990 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.596 -6.971 0.249 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.421 -8.374 -0.096 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.084 -7.423 -3.424 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.366 -8.628 -2.163 1.00 0.00 H new ATOM 849 N LEU A 55 -4.167 -1.894 -4.531 1.00 0.00 N ATOM 850 CA LEU A 55 -5.453 -1.454 -5.061 1.00 0.00 C ATOM 851 C LEU A 55 -5.876 -2.330 -6.240 1.00 0.00 C ATOM 852 O LEU A 55 -7.043 -2.712 -6.362 1.00 0.00 O ATOM 853 CB LEU A 55 -5.376 0.013 -5.493 1.00 0.00 C ATOM 854 CG LEU A 55 -6.723 0.690 -5.757 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.622 0.593 -4.533 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.515 2.143 -6.154 1.00 0.00 C ATOM 0 H LEU A 55 -3.464 -1.157 -4.470 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.201 -1.549 -4.273 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.851 0.575 -4.720 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.773 0.077 -6.399 1.00 0.00 H new ATOM 0 HG LEU A 55 -7.214 0.172 -6.581 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.574 1.080 -4.742 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -7.796 -0.456 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.140 1.085 -3.688 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.482 2.612 -6.339 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.004 2.671 -5.349 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.910 2.190 -7.060 1.00 0.00 H new ATOM 868 N ALA A 56 -4.911 -2.660 -7.093 1.00 0.00 N ATOM 869 CA ALA A 56 -5.164 -3.524 -8.240 1.00 0.00 C ATOM 870 C ALA A 56 -5.416 -4.962 -7.796 1.00 0.00 C ATOM 871 O ALA A 56 -6.406 -5.581 -8.200 1.00 0.00 O ATOM 872 CB ALA A 56 -3.993 -3.467 -9.212 1.00 0.00 C ATOM 0 H ALA A 56 -3.946 -2.341 -7.011 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.060 -3.164 -8.746 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.195 -4.117 -10.064 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.859 -2.443 -9.561 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.086 -3.801 -8.708 1.00 0.00 H new ATOM 878 N GLU A 57 -4.531 -5.478 -6.946 1.00 0.00 N ATOM 879 CA GLU A 57 -4.620 -6.861 -6.482 1.00 0.00 C ATOM 880 C GLU A 57 -5.895 -7.098 -5.679 1.00 0.00 C ATOM 881 O GLU A 57 -6.516 -8.152 -5.787 1.00 0.00 O ATOM 882 CB GLU A 57 -3.400 -7.222 -5.635 1.00 0.00 C ATOM 883 CG GLU A 57 -3.126 -8.716 -5.588 1.00 0.00 C ATOM 884 CD GLU A 57 -1.791 -9.053 -4.959 1.00 0.00 C ATOM 885 OE1 GLU A 57 -0.750 -8.850 -5.619 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.773 -9.546 -3.813 1.00 0.00 O ATOM 0 H GLU A 57 -3.742 -4.957 -6.563 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.647 -7.502 -7.363 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.524 -6.711 -6.034 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.549 -6.854 -4.620 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.920 -9.208 -5.027 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.156 -9.117 -6.601 1.00 0.00 H new