USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 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 114:sc= 1.29 USER MOD Single : A 13 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.21) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -0.272 X(o=-0.27,f=-0.39) USER MOD Single : A 22 ASN : amide:sc= 0.122 X(o=0.12,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0.192 USER MOD Single : A 43 THR OG1 : rot 129:sc= 0.21 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot -110:sc= -0.174 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 162:sc= -0.101 (180deg=-0.544) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.498! C(o=-0.5!,f=-9.7!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.304 -2.866 -0.086 1.00 0.00 N ATOM 105 CA PRO A 9 10.070 -2.988 1.355 1.00 0.00 C ATOM 106 C PRO A 9 10.342 -4.402 1.864 1.00 0.00 C ATOM 107 O PRO A 9 10.158 -5.381 1.138 1.00 0.00 O ATOM 108 CB PRO A 9 8.579 -2.648 1.523 1.00 0.00 C ATOM 109 CG PRO A 9 8.139 -2.075 0.218 1.00 0.00 C ATOM 110 CD PRO A 9 9.055 -2.647 -0.825 1.00 0.00 C ATOM 0 HA PRO A 9 10.733 -2.335 1.923 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.002 -3.538 1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.430 -1.934 2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.101 -2.336 0.009 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.198 -0.987 0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.664 -3.576 -1.240 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.195 -1.960 -1.659 1.00 0.00 H new ATOM 118 N THR A 10 10.791 -4.501 3.107 1.00 0.00 N ATOM 119 CA THR A 10 11.031 -5.792 3.733 1.00 0.00 C ATOM 120 C THR A 10 9.718 -6.431 4.174 1.00 0.00 C ATOM 121 O THR A 10 8.676 -5.778 4.170 1.00 0.00 O ATOM 122 CB THR A 10 11.949 -5.640 4.956 1.00 0.00 C ATOM 123 OG1 THR A 10 11.692 -4.382 5.599 1.00 0.00 O ATOM 124 CG2 THR A 10 13.411 -5.715 4.543 1.00 0.00 C ATOM 0 H THR A 10 10.997 -3.699 3.703 1.00 0.00 H new ATOM 0 HA THR A 10 11.514 -6.432 2.995 1.00 0.00 H new ATOM 0 HB THR A 10 11.742 -6.455 5.650 1.00 0.00 H new ATOM 0 HG1 THR A 10 11.307 -4.541 6.486 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.044 -5.605 5.424 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.607 -6.679 4.073 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.631 -4.915 3.836 1.00 0.00 H new ATOM 132 N GLU A 11 9.774 -7.701 4.563 1.00 0.00 N ATOM 133 CA GLU A 11 8.593 -8.416 5.036 1.00 0.00 C ATOM 134 C GLU A 11 7.938 -7.678 6.197 1.00 0.00 C ATOM 135 O GLU A 11 6.717 -7.526 6.238 1.00 0.00 O ATOM 136 CB GLU A 11 8.960 -9.833 5.471 1.00 0.00 C ATOM 137 CG GLU A 11 8.804 -10.862 4.368 1.00 0.00 C ATOM 138 CD GLU A 11 10.111 -11.534 4.019 1.00 0.00 C ATOM 139 OE1 GLU A 11 10.784 -12.043 4.936 1.00 0.00 O ATOM 140 OE2 GLU A 11 10.475 -11.550 2.825 1.00 0.00 O ATOM 0 H GLU A 11 10.628 -8.258 4.560 1.00 0.00 H new ATOM 0 HA GLU A 11 7.884 -8.469 4.210 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.992 -9.841 5.822 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.334 -10.119 6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 11 8.082 -11.617 4.679 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.398 -10.379 3.479 1.00 0.00 H new ATOM 147 N ASP A 12 8.761 -7.213 7.133 1.00 0.00 N ATOM 148 CA ASP A 12 8.266 -6.469 8.289 1.00 0.00 C ATOM 149 C ASP A 12 7.631 -5.149 7.855 1.00 0.00 C ATOM 150 O ASP A 12 6.633 -4.711 8.426 1.00 0.00 O ATOM 151 CB ASP A 12 9.400 -6.227 9.304 1.00 0.00 C ATOM 152 CG ASP A 12 10.134 -4.910 9.100 1.00 0.00 C ATOM 153 OD1 ASP A 12 10.932 -4.810 8.138 1.00 0.00 O ATOM 154 OD2 ASP A 12 9.933 -3.978 9.911 1.00 0.00 O ATOM 0 H ASP A 12 9.773 -7.338 7.114 1.00 0.00 H new ATOM 0 HA ASP A 12 7.496 -7.067 8.776 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.984 -6.249 10.311 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.116 -7.046 9.237 1.00 0.00 H new ATOM 159 N GLN A 13 8.193 -4.544 6.818 1.00 0.00 N ATOM 160 CA GLN A 13 7.702 -3.289 6.308 1.00 0.00 C ATOM 161 C GLN A 13 6.384 -3.498 5.570 1.00 0.00 C ATOM 162 O GLN A 13 5.449 -2.709 5.712 1.00 0.00 O ATOM 163 CB GLN A 13 8.749 -2.666 5.390 1.00 0.00 C ATOM 164 CG GLN A 13 8.393 -1.267 4.964 1.00 0.00 C ATOM 165 CD GLN A 13 8.547 -0.264 6.090 1.00 0.00 C ATOM 166 OE1 GLN A 13 9.650 0.188 6.385 1.00 0.00 O ATOM 167 NE2 GLN A 13 7.438 0.088 6.729 1.00 0.00 N ATOM 0 H GLN A 13 8.999 -4.914 6.314 1.00 0.00 H new ATOM 0 HA GLN A 13 7.517 -2.608 7.139 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.711 -2.651 5.902 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.868 -3.291 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.028 -0.972 4.129 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.364 -1.250 4.604 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.541 -0.311 6.452 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.483 0.758 7.497 1.00 0.00 H new ATOM 176 N VAL A 14 6.321 -4.575 4.793 1.00 0.00 N ATOM 177 CA VAL A 14 5.110 -4.937 4.067 1.00 0.00 C ATOM 178 C VAL A 14 3.978 -5.251 5.043 1.00 0.00 C ATOM 179 O VAL A 14 2.814 -4.961 4.770 1.00 0.00 O ATOM 180 CB VAL A 14 5.355 -6.154 3.142 1.00 0.00 C ATOM 181 CG1 VAL A 14 4.049 -6.677 2.552 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.326 -5.790 2.028 1.00 0.00 C ATOM 0 H VAL A 14 7.101 -5.216 4.650 1.00 0.00 H new ATOM 0 HA VAL A 14 4.826 -4.085 3.449 1.00 0.00 H new ATOM 0 HB VAL A 14 5.793 -6.947 3.748 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.257 -7.531 1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.383 -6.984 3.358 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.573 -5.890 1.968 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.487 -6.657 1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.912 -4.974 1.436 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.276 -5.478 2.461 1.00 0.00 H new ATOM 192 N GLU A 15 4.328 -5.833 6.184 1.00 0.00 N ATOM 193 CA GLU A 15 3.355 -6.127 7.225 1.00 0.00 C ATOM 194 C GLU A 15 2.650 -4.847 7.672 1.00 0.00 C ATOM 195 O GLU A 15 1.419 -4.774 7.676 1.00 0.00 O ATOM 196 CB GLU A 15 4.041 -6.799 8.417 1.00 0.00 C ATOM 197 CG GLU A 15 3.089 -7.141 9.552 1.00 0.00 C ATOM 198 CD GLU A 15 2.338 -8.435 9.319 1.00 0.00 C ATOM 199 OE1 GLU A 15 1.524 -8.496 8.375 1.00 0.00 O ATOM 200 OE2 GLU A 15 2.552 -9.397 10.085 1.00 0.00 O ATOM 0 H GLU A 15 5.283 -6.111 6.411 1.00 0.00 H new ATOM 0 HA GLU A 15 2.609 -6.811 6.820 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.531 -7.711 8.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.822 -6.140 8.795 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.652 -7.216 10.482 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.373 -6.328 9.677 1.00 0.00 H new ATOM 207 N ILE A 16 3.437 -3.831 8.020 1.00 0.00 N ATOM 208 CA ILE A 16 2.887 -2.539 8.414 1.00 0.00 C ATOM 209 C ILE A 16 2.127 -1.913 7.252 1.00 0.00 C ATOM 210 O ILE A 16 1.077 -1.302 7.437 1.00 0.00 O ATOM 211 CB ILE A 16 3.993 -1.559 8.864 1.00 0.00 C ATOM 212 CG1 ILE A 16 5.005 -2.259 9.770 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.388 -0.359 9.577 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.384 -1.633 9.722 1.00 0.00 C ATOM 0 H ILE A 16 4.456 -3.879 8.037 1.00 0.00 H new ATOM 0 HA ILE A 16 2.215 -2.719 9.253 1.00 0.00 H new ATOM 0 HB ILE A 16 4.515 -1.208 7.974 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.639 -2.238 10.797 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.079 -3.307 9.480 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.183 0.319 9.886 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.709 0.161 8.901 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.838 -0.697 10.455 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.054 -2.177 10.388 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.769 -1.678 8.703 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.323 -0.592 10.041 1.00 0.00 H new ATOM 226 N LEU A 17 2.668 -2.087 6.054 1.00 0.00 N ATOM 227 CA LEU A 17 2.081 -1.524 4.847 1.00 0.00 C ATOM 228 C LEU A 17 0.693 -2.100 4.587 1.00 0.00 C ATOM 229 O LEU A 17 -0.263 -1.358 4.375 1.00 0.00 O ATOM 230 CB LEU A 17 2.993 -1.804 3.649 1.00 0.00 C ATOM 231 CG LEU A 17 3.516 -0.570 2.908 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.620 0.618 3.845 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.862 -0.869 2.270 1.00 0.00 C ATOM 0 H LEU A 17 3.522 -2.620 5.892 1.00 0.00 H new ATOM 0 HA LEU A 17 1.980 -0.448 4.987 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.847 -2.386 3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.449 -2.427 2.939 1.00 0.00 H new ATOM 0 HG LEU A 17 2.807 -0.316 2.120 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.994 1.483 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.636 0.846 4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.305 0.381 4.659 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.222 0.017 1.747 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.577 -1.149 3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.754 -1.690 1.561 1.00 0.00 H new ATOM 245 N GLU A 18 0.586 -3.423 4.623 1.00 0.00 N ATOM 246 CA GLU A 18 -0.677 -4.095 4.343 1.00 0.00 C ATOM 247 C GLU A 18 -1.692 -3.819 5.443 1.00 0.00 C ATOM 248 O GLU A 18 -2.885 -3.656 5.175 1.00 0.00 O ATOM 249 CB GLU A 18 -0.465 -5.599 4.192 1.00 0.00 C ATOM 250 CG GLU A 18 -1.494 -6.264 3.294 1.00 0.00 C ATOM 251 CD GLU A 18 -0.865 -7.185 2.271 1.00 0.00 C ATOM 252 OE1 GLU A 18 -0.280 -8.214 2.673 1.00 0.00 O ATOM 253 OE2 GLU A 18 -0.960 -6.889 1.062 1.00 0.00 O ATOM 0 H GLU A 18 1.359 -4.052 4.843 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.066 -3.700 3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.531 -5.780 3.787 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.498 -6.064 5.177 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.193 -6.832 3.908 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.072 -5.496 2.780 1.00 0.00 H new ATOM 260 N TYR A 19 -1.209 -3.769 6.677 1.00 0.00 N ATOM 261 CA TYR A 19 -2.057 -3.451 7.813 1.00 0.00 C ATOM 262 C TYR A 19 -2.587 -2.026 7.676 1.00 0.00 C ATOM 263 O TYR A 19 -3.764 -1.767 7.913 1.00 0.00 O ATOM 264 CB TYR A 19 -1.273 -3.642 9.125 1.00 0.00 C ATOM 265 CG TYR A 19 -1.458 -2.542 10.158 1.00 0.00 C ATOM 266 CD1 TYR A 19 -2.631 -2.442 10.898 1.00 0.00 C ATOM 267 CD2 TYR A 19 -0.453 -1.609 10.394 1.00 0.00 C ATOM 268 CE1 TYR A 19 -2.798 -1.446 11.840 1.00 0.00 C ATOM 269 CE2 TYR A 19 -0.613 -0.611 11.336 1.00 0.00 C ATOM 270 CZ TYR A 19 -1.786 -0.532 12.055 1.00 0.00 C ATOM 271 OH TYR A 19 -1.950 0.463 12.993 1.00 0.00 O ATOM 0 H TYR A 19 -0.233 -3.945 6.915 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.911 -4.128 7.836 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.570 -4.591 9.572 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.212 -3.720 8.887 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.425 -3.155 10.733 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.467 -1.666 9.832 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.716 -1.382 12.406 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.178 0.104 11.508 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.145 1.021 13.022 1.00 0.00 H new ATOM 281 N ASN A 20 -1.714 -1.112 7.267 1.00 0.00 N ATOM 282 CA ASN A 20 -2.097 0.283 7.086 1.00 0.00 C ATOM 283 C ASN A 20 -3.057 0.429 5.915 1.00 0.00 C ATOM 284 O ASN A 20 -4.070 1.115 6.015 1.00 0.00 O ATOM 285 CB ASN A 20 -0.859 1.159 6.867 1.00 0.00 C ATOM 286 CG ASN A 20 -0.649 2.153 7.989 1.00 0.00 C ATOM 287 OD1 ASN A 20 -1.475 3.035 8.221 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.464 2.019 8.695 1.00 0.00 N ATOM 0 H ASN A 20 -0.737 -1.312 7.055 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.602 0.616 7.993 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.022 0.523 6.779 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.960 1.696 5.924 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.661 2.661 9.463 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.124 1.274 8.471 1.00 0.00 H new ATOM 295 N PHE A 21 -2.742 -0.235 4.809 1.00 0.00 N ATOM 296 CA PHE A 21 -3.591 -0.212 3.622 1.00 0.00 C ATOM 297 C PHE A 21 -5.013 -0.650 3.973 1.00 0.00 C ATOM 298 O PHE A 21 -5.986 -0.013 3.567 1.00 0.00 O ATOM 299 CB PHE A 21 -2.975 -1.114 2.539 1.00 0.00 C ATOM 300 CG PHE A 21 -3.839 -1.363 1.331 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.769 -2.394 1.319 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.700 -0.580 0.197 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.543 -2.635 0.199 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.474 -0.816 -0.925 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.397 -1.845 -0.923 1.00 0.00 C ATOM 0 H PHE A 21 -1.899 -0.800 4.709 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.651 0.805 3.234 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.039 -0.666 2.207 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.726 -2.075 2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.889 -3.015 2.195 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.979 0.224 0.189 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.262 -3.441 0.202 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.357 -0.197 -1.802 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.003 -2.030 -1.798 1.00 0.00 H new ATOM 315 N ASN A 22 -5.119 -1.712 4.759 1.00 0.00 N ATOM 316 CA ASN A 22 -6.415 -2.250 5.160 1.00 0.00 C ATOM 317 C ASN A 22 -7.093 -1.349 6.189 1.00 0.00 C ATOM 318 O ASN A 22 -8.316 -1.214 6.196 1.00 0.00 O ATOM 319 CB ASN A 22 -6.248 -3.656 5.741 1.00 0.00 C ATOM 320 CG ASN A 22 -6.494 -4.747 4.716 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.638 -5.077 4.403 1.00 0.00 O ATOM 322 ND2 ASN A 22 -5.421 -5.308 4.184 1.00 0.00 N ATOM 0 H ASN A 22 -4.319 -2.222 5.134 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.045 -2.296 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.240 -3.761 6.143 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.938 -3.784 6.575 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.524 -6.044 3.486 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.491 -5.004 4.472 1.00 0.00 H new ATOM 329 N LYS A 23 -6.293 -0.730 7.049 1.00 0.00 N ATOM 330 CA LYS A 23 -6.818 0.080 8.145 1.00 0.00 C ATOM 331 C LYS A 23 -7.257 1.466 7.675 1.00 0.00 C ATOM 332 O LYS A 23 -8.279 1.979 8.124 1.00 0.00 O ATOM 333 CB LYS A 23 -5.759 0.220 9.241 1.00 0.00 C ATOM 334 CG LYS A 23 -6.321 0.173 10.654 1.00 0.00 C ATOM 335 CD LYS A 23 -6.618 -1.252 11.094 1.00 0.00 C ATOM 336 CE LYS A 23 -7.237 -1.287 12.483 1.00 0.00 C ATOM 337 NZ LYS A 23 -6.238 -1.633 13.531 1.00 0.00 N ATOM 0 H LYS A 23 -5.275 -0.773 7.009 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.697 -0.431 8.538 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.025 -0.577 9.126 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.230 1.163 9.103 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.609 0.626 11.344 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.234 0.767 10.703 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.295 -1.721 10.380 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.697 -1.835 11.090 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.677 -0.315 12.708 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.048 -2.016 12.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.702 -1.646 14.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.836 -2.571 13.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.477 -0.924 13.533 1.00 0.00 H new ATOM 351 N VAL A 24 -6.478 2.070 6.783 1.00 0.00 N ATOM 352 CA VAL A 24 -6.750 3.428 6.321 1.00 0.00 C ATOM 353 C VAL A 24 -8.054 3.503 5.523 1.00 0.00 C ATOM 354 O VAL A 24 -9.076 3.960 6.034 1.00 0.00 O ATOM 355 CB VAL A 24 -5.580 3.976 5.463 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.959 5.280 4.779 1.00 0.00 C ATOM 357 CG2 VAL A 24 -4.338 4.179 6.316 1.00 0.00 C ATOM 0 H VAL A 24 -5.653 1.641 6.365 1.00 0.00 H new ATOM 0 HA VAL A 24 -6.854 4.048 7.211 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.363 3.236 4.692 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -5.117 5.638 4.186 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -6.817 5.113 4.128 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -6.214 6.025 5.532 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.529 4.564 5.695 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.555 4.892 7.111 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.038 3.227 6.754 1.00 0.00 H new ATOM 447 N PRO A 30 -3.104 11.263 -0.381 1.00 0.00 N ATOM 448 CA PRO A 30 -1.861 12.038 -0.351 1.00 0.00 C ATOM 449 C PRO A 30 -1.511 12.518 1.055 1.00 0.00 C ATOM 450 O PRO A 30 -0.360 12.424 1.481 1.00 0.00 O ATOM 451 CB PRO A 30 -2.142 13.229 -1.276 1.00 0.00 C ATOM 452 CG PRO A 30 -3.623 13.245 -1.473 1.00 0.00 C ATOM 453 CD PRO A 30 -4.081 11.825 -1.324 1.00 0.00 C ATOM 0 HA PRO A 30 -1.007 11.440 -0.668 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.796 14.162 -0.830 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.621 13.118 -2.227 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -4.106 13.889 -0.738 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.880 13.636 -2.458 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -5.098 11.767 -0.935 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.074 11.296 -2.277 1.00 0.00 H new ATOM 461 N THR A 31 -2.512 13.007 1.771 1.00 0.00 N ATOM 462 CA THR A 31 -2.329 13.478 3.133 1.00 0.00 C ATOM 463 C THR A 31 -1.947 12.322 4.055 1.00 0.00 C ATOM 464 O THR A 31 -1.042 12.440 4.881 1.00 0.00 O ATOM 465 CB THR A 31 -3.620 14.134 3.642 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.669 13.939 2.675 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.412 15.620 3.892 1.00 0.00 C ATOM 0 H THR A 31 -3.468 13.088 1.426 1.00 0.00 H new ATOM 0 HA THR A 31 -1.524 14.212 3.136 1.00 0.00 H new ATOM 0 HB THR A 31 -3.901 13.668 4.586 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.495 14.356 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.341 16.062 4.252 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.631 15.757 4.640 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.115 16.107 2.963 1.00 0.00 H new ATOM 475 N THR A 32 -2.639 11.201 3.885 1.00 0.00 N ATOM 476 CA THR A 32 -2.404 10.006 4.682 1.00 0.00 C ATOM 477 C THR A 32 -0.983 9.474 4.483 1.00 0.00 C ATOM 478 O THR A 32 -0.342 9.023 5.434 1.00 0.00 O ATOM 479 CB THR A 32 -3.417 8.906 4.304 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.756 9.382 4.513 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.191 7.638 5.116 1.00 0.00 C ATOM 0 H THR A 32 -3.378 11.097 3.190 1.00 0.00 H new ATOM 0 HA THR A 32 -2.529 10.278 5.730 1.00 0.00 H new ATOM 0 HB THR A 32 -3.272 8.665 3.251 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.395 8.680 4.270 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.922 6.884 4.824 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.186 7.260 4.929 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.303 7.861 6.177 1.00 0.00 H new ATOM 489 N LEU A 33 -0.491 9.570 3.251 1.00 0.00 N ATOM 490 CA LEU A 33 0.797 8.995 2.873 1.00 0.00 C ATOM 491 C LEU A 33 1.926 9.494 3.768 1.00 0.00 C ATOM 492 O LEU A 33 2.727 8.704 4.262 1.00 0.00 O ATOM 493 CB LEU A 33 1.107 9.326 1.408 1.00 0.00 C ATOM 494 CG LEU A 33 0.978 8.162 0.416 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.256 6.973 1.041 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.258 8.625 -0.843 1.00 0.00 C ATOM 0 H LEU A 33 -0.972 10.047 2.488 1.00 0.00 H new ATOM 0 HA LEU A 33 0.727 7.915 2.999 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.440 10.127 1.088 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.123 9.716 1.351 1.00 0.00 H new ATOM 0 HG LEU A 33 1.982 7.833 0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.182 6.167 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.814 6.625 1.911 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.745 7.276 1.349 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.172 7.792 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.737 8.984 -0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.824 9.431 -1.310 1.00 0.00 H new ATOM 508 N CYS A 34 1.968 10.799 3.996 1.00 0.00 N ATOM 509 CA CYS A 34 3.037 11.405 4.778 1.00 0.00 C ATOM 510 C CYS A 34 3.071 10.864 6.211 1.00 0.00 C ATOM 511 O CYS A 34 4.130 10.473 6.709 1.00 0.00 O ATOM 512 CB CYS A 34 2.880 12.927 4.792 1.00 0.00 C ATOM 513 SG CYS A 34 2.163 13.613 3.280 1.00 0.00 S ATOM 0 H CYS A 34 1.273 11.460 3.650 1.00 0.00 H new ATOM 0 HA CYS A 34 3.983 11.143 4.304 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.253 13.208 5.638 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.858 13.380 4.955 1.00 0.00 H new ATOM 0 HG CYS A 34 2.070 14.905 3.391 1.00 0.00 H new ATOM 519 N LEU A 35 1.913 10.816 6.865 1.00 0.00 N ATOM 520 CA LEU A 35 1.861 10.425 8.270 1.00 0.00 C ATOM 521 C LEU A 35 2.095 8.927 8.449 1.00 0.00 C ATOM 522 O LEU A 35 2.837 8.520 9.341 1.00 0.00 O ATOM 523 CB LEU A 35 0.533 10.840 8.920 1.00 0.00 C ATOM 524 CG LEU A 35 -0.718 10.677 8.056 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.603 9.571 8.610 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.486 11.988 7.980 1.00 0.00 C ATOM 0 H LEU A 35 1.008 11.040 6.450 1.00 0.00 H new ATOM 0 HA LEU A 35 2.669 10.955 8.775 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.400 10.256 9.831 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.609 11.885 9.220 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.410 10.400 7.048 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.490 9.467 7.985 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.050 8.631 8.616 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.904 9.821 9.627 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.373 11.854 7.361 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.785 12.293 8.983 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.850 12.757 7.541 1.00 0.00 H new ATOM 538 N ILE A 36 1.487 8.104 7.597 1.00 0.00 N ATOM 539 CA ILE A 36 1.633 6.655 7.725 1.00 0.00 C ATOM 540 C ILE A 36 3.050 6.213 7.381 1.00 0.00 C ATOM 541 O ILE A 36 3.543 5.217 7.908 1.00 0.00 O ATOM 542 CB ILE A 36 0.625 5.875 6.855 1.00 0.00 C ATOM 543 CG1 ILE A 36 0.809 6.202 5.373 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.795 6.177 7.300 1.00 0.00 C ATOM 545 CD1 ILE A 36 0.014 5.306 4.450 1.00 0.00 C ATOM 0 H ILE A 36 0.898 8.409 6.822 1.00 0.00 H new ATOM 0 HA ILE A 36 1.422 6.422 8.769 1.00 0.00 H new ATOM 0 HB ILE A 36 0.813 4.809 6.986 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.517 7.238 5.200 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.866 6.122 5.121 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -1.497 5.621 6.679 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.920 5.882 8.342 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.989 7.245 7.199 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.195 5.597 3.415 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.322 4.270 4.594 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.048 5.403 4.674 1.00 0.00 H new ATOM 557 N ALA A 37 3.706 6.964 6.502 1.00 0.00 N ATOM 558 CA ALA A 37 5.094 6.692 6.155 1.00 0.00 C ATOM 559 C ALA A 37 5.992 6.919 7.363 1.00 0.00 C ATOM 560 O ALA A 37 6.890 6.127 7.642 1.00 0.00 O ATOM 561 CB ALA A 37 5.538 7.558 4.986 1.00 0.00 C ATOM 0 H ALA A 37 3.298 7.764 6.018 1.00 0.00 H new ATOM 0 HA ALA A 37 5.176 5.648 5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.578 7.338 4.744 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.912 7.348 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.443 8.610 5.256 1.00 0.00 H new ATOM 567 N ALA A 38 5.729 7.997 8.092 1.00 0.00 N ATOM 568 CA ALA A 38 6.471 8.297 9.308 1.00 0.00 C ATOM 569 C ALA A 38 6.131 7.290 10.403 1.00 0.00 C ATOM 570 O ALA A 38 6.986 6.911 11.204 1.00 0.00 O ATOM 571 CB ALA A 38 6.173 9.718 9.770 1.00 0.00 C ATOM 0 H ALA A 38 5.006 8.678 7.861 1.00 0.00 H new ATOM 0 HA ALA A 38 7.537 8.220 9.095 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.734 9.930 10.680 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.465 10.423 8.991 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.106 9.820 9.969 1.00 0.00 H new ATOM 577 N GLU A 39 4.880 6.841 10.419 1.00 0.00 N ATOM 578 CA GLU A 39 4.423 5.865 11.399 1.00 0.00 C ATOM 579 C GLU A 39 5.024 4.486 11.123 1.00 0.00 C ATOM 580 O GLU A 39 5.206 3.684 12.041 1.00 0.00 O ATOM 581 CB GLU A 39 2.893 5.774 11.391 1.00 0.00 C ATOM 582 CG GLU A 39 2.208 6.936 12.094 1.00 0.00 C ATOM 583 CD GLU A 39 2.187 6.779 13.600 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.263 6.566 14.194 1.00 0.00 O ATOM 585 OE2 GLU A 39 1.095 6.863 14.202 1.00 0.00 O ATOM 0 H GLU A 39 4.162 7.140 9.760 1.00 0.00 H new ATOM 0 HA GLU A 39 4.757 6.198 12.382 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.546 5.730 10.359 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.591 4.842 11.869 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.720 7.863 11.837 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.185 7.024 11.728 1.00 0.00 H new ATOM 592 N ALA A 40 5.319 4.213 9.857 1.00 0.00 N ATOM 593 CA ALA A 40 5.903 2.935 9.460 1.00 0.00 C ATOM 594 C ALA A 40 7.420 3.032 9.325 1.00 0.00 C ATOM 595 O ALA A 40 8.082 2.048 8.985 1.00 0.00 O ATOM 596 CB ALA A 40 5.289 2.455 8.154 1.00 0.00 C ATOM 0 H ALA A 40 5.163 4.861 9.085 1.00 0.00 H new ATOM 0 HA ALA A 40 5.682 2.211 10.244 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.735 1.501 7.871 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.214 2.329 8.282 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.478 3.190 7.371 1.00 0.00 H new ATOM 602 N GLY A 41 7.955 4.222 9.583 1.00 0.00 N ATOM 603 CA GLY A 41 9.392 4.438 9.514 1.00 0.00 C ATOM 604 C GLY A 41 9.952 4.223 8.122 1.00 0.00 C ATOM 605 O GLY A 41 11.024 3.640 7.960 1.00 0.00 O ATOM 0 H GLY A 41 7.415 5.048 9.841 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.618 5.454 9.839 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.890 3.763 10.209 1.00 0.00 H new ATOM 609 N LEU A 42 9.231 4.693 7.117 1.00 0.00 N ATOM 610 CA LEU A 42 9.628 4.490 5.739 1.00 0.00 C ATOM 611 C LEU A 42 9.332 5.756 4.928 1.00 0.00 C ATOM 612 O LEU A 42 8.736 6.698 5.455 1.00 0.00 O ATOM 613 CB LEU A 42 8.907 3.244 5.205 1.00 0.00 C ATOM 614 CG LEU A 42 8.144 3.397 3.898 1.00 0.00 C ATOM 615 CD1 LEU A 42 8.777 2.522 2.829 1.00 0.00 C ATOM 616 CD2 LEU A 42 6.684 3.032 4.092 1.00 0.00 C ATOM 0 H LEU A 42 8.365 5.219 7.234 1.00 0.00 H new ATOM 0 HA LEU A 42 10.700 4.313 5.654 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.646 2.454 5.075 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.207 2.904 5.968 1.00 0.00 H new ATOM 0 HG LEU A 42 8.194 4.437 3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.228 2.634 1.894 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.814 2.823 2.679 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.744 1.480 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.152 3.147 3.148 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.609 1.998 4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.241 3.689 4.840 1.00 0.00 H new ATOM 628 N THR A 43 9.762 5.801 3.672 1.00 0.00 N ATOM 629 CA THR A 43 9.616 7.009 2.865 1.00 0.00 C ATOM 630 C THR A 43 8.270 7.050 2.135 1.00 0.00 C ATOM 631 O THR A 43 7.692 6.008 1.815 1.00 0.00 O ATOM 632 CB THR A 43 10.764 7.126 1.849 1.00 0.00 C ATOM 633 OG1 THR A 43 11.016 5.851 1.246 1.00 0.00 O ATOM 634 CG2 THR A 43 12.032 7.638 2.518 1.00 0.00 C ATOM 0 H THR A 43 10.212 5.021 3.192 1.00 0.00 H new ATOM 0 HA THR A 43 9.654 7.857 3.549 1.00 0.00 H new ATOM 0 HB THR A 43 10.467 7.839 1.080 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.016 5.945 0.271 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.829 7.712 1.778 1.00 0.00 H new ATOM 0 HG22 THR A 43 11.844 8.621 2.949 1.00 0.00 H new ATOM 0 HG23 THR A 43 12.332 6.948 3.307 1.00 0.00 H new ATOM 642 N GLU A 44 7.799 8.269 1.868 1.00 0.00 N ATOM 643 CA GLU A 44 6.483 8.505 1.269 1.00 0.00 C ATOM 644 C GLU A 44 6.356 7.866 -0.109 1.00 0.00 C ATOM 645 O GLU A 44 5.349 7.222 -0.419 1.00 0.00 O ATOM 646 CB GLU A 44 6.245 10.008 1.144 1.00 0.00 C ATOM 647 CG GLU A 44 4.819 10.377 0.764 1.00 0.00 C ATOM 648 CD GLU A 44 4.751 11.239 -0.484 1.00 0.00 C ATOM 649 OE1 GLU A 44 5.739 11.274 -1.247 1.00 0.00 O ATOM 650 OE2 GLU A 44 3.713 11.895 -0.703 1.00 0.00 O ATOM 0 H GLU A 44 8.321 9.124 2.061 1.00 0.00 H new ATOM 0 HA GLU A 44 5.738 8.048 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.493 10.485 2.092 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.926 10.413 0.396 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.243 9.466 0.603 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.352 10.908 1.593 1.00 0.00 H new ATOM 657 N GLU A 45 7.374 8.062 -0.935 1.00 0.00 N ATOM 658 CA GLU A 45 7.358 7.566 -2.309 1.00 0.00 C ATOM 659 C GLU A 45 7.129 6.052 -2.348 1.00 0.00 C ATOM 660 O GLU A 45 6.408 5.548 -3.211 1.00 0.00 O ATOM 661 CB GLU A 45 8.658 7.951 -3.035 1.00 0.00 C ATOM 662 CG GLU A 45 9.619 6.795 -3.278 1.00 0.00 C ATOM 663 CD GLU A 45 10.891 6.914 -2.469 1.00 0.00 C ATOM 664 OE1 GLU A 45 10.815 6.933 -1.223 1.00 0.00 O ATOM 665 OE2 GLU A 45 11.978 6.991 -3.079 1.00 0.00 O ATOM 0 H GLU A 45 8.225 8.562 -0.679 1.00 0.00 H new ATOM 0 HA GLU A 45 6.525 8.036 -2.831 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.402 8.401 -3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.171 8.715 -2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.122 5.857 -3.031 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.870 6.753 -4.338 1.00 0.00 H new ATOM 672 N GLN A 46 7.722 5.337 -1.398 1.00 0.00 N ATOM 673 CA GLN A 46 7.589 3.888 -1.347 1.00 0.00 C ATOM 674 C GLN A 46 6.187 3.494 -0.897 1.00 0.00 C ATOM 675 O GLN A 46 5.626 2.512 -1.382 1.00 0.00 O ATOM 676 CB GLN A 46 8.628 3.281 -0.407 1.00 0.00 C ATOM 677 CG GLN A 46 10.061 3.610 -0.785 1.00 0.00 C ATOM 678 CD GLN A 46 10.810 2.411 -1.333 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.575 1.980 -2.464 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.716 1.867 -0.535 1.00 0.00 N ATOM 0 H GLN A 46 8.297 5.736 -0.656 1.00 0.00 H new ATOM 0 HA GLN A 46 7.759 3.499 -2.351 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.439 3.635 0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.505 2.198 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.063 4.406 -1.530 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.585 3.992 0.091 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.878 2.257 0.394 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.252 1.058 -0.849 1.00 0.00 H new ATOM 689 N THR A 47 5.618 4.274 0.018 1.00 0.00 N ATOM 690 CA THR A 47 4.273 4.006 0.510 1.00 0.00 C ATOM 691 C THR A 47 3.259 4.167 -0.617 1.00 0.00 C ATOM 692 O THR A 47 2.440 3.286 -0.864 1.00 0.00 O ATOM 693 CB THR A 47 3.893 4.953 1.667 1.00 0.00 C ATOM 694 OG1 THR A 47 5.033 5.714 2.075 1.00 0.00 O ATOM 695 CG2 THR A 47 3.355 4.173 2.853 1.00 0.00 C ATOM 0 H THR A 47 6.066 5.092 0.431 1.00 0.00 H new ATOM 0 HA THR A 47 4.260 2.981 0.881 1.00 0.00 H new ATOM 0 HB THR A 47 3.114 5.626 1.309 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.325 5.416 2.962 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.095 4.864 3.655 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.468 3.617 2.551 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.116 3.477 3.206 1.00 0.00 H new ATOM 703 N GLN A 48 3.350 5.291 -1.315 1.00 0.00 N ATOM 704 CA GLN A 48 2.433 5.600 -2.403 1.00 0.00 C ATOM 705 C GLN A 48 2.530 4.554 -3.514 1.00 0.00 C ATOM 706 O GLN A 48 1.513 4.045 -3.989 1.00 0.00 O ATOM 707 CB GLN A 48 2.736 6.998 -2.957 1.00 0.00 C ATOM 708 CG GLN A 48 2.098 7.294 -4.307 1.00 0.00 C ATOM 709 CD GLN A 48 3.106 7.811 -5.317 1.00 0.00 C ATOM 710 OE1 GLN A 48 3.452 7.121 -6.273 1.00 0.00 O ATOM 711 NE2 GLN A 48 3.589 9.029 -5.110 1.00 0.00 N ATOM 0 H GLN A 48 4.055 6.008 -1.145 1.00 0.00 H new ATOM 0 HA GLN A 48 1.415 5.583 -2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.395 7.742 -2.237 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.816 7.113 -3.047 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.632 6.388 -4.693 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.305 8.030 -4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 48 3.277 9.571 -4.304 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.272 9.423 -5.756 1.00 0.00 H new ATOM 720 N LYS A 49 3.757 4.225 -3.901 1.00 0.00 N ATOM 721 CA LYS A 49 3.997 3.268 -4.976 1.00 0.00 C ATOM 722 C LYS A 49 3.446 1.887 -4.625 1.00 0.00 C ATOM 723 O LYS A 49 2.904 1.185 -5.483 1.00 0.00 O ATOM 724 CB LYS A 49 5.494 3.168 -5.266 1.00 0.00 C ATOM 725 CG LYS A 49 5.968 4.103 -6.366 1.00 0.00 C ATOM 726 CD LYS A 49 6.081 3.382 -7.700 1.00 0.00 C ATOM 727 CE LYS A 49 7.463 2.779 -7.900 1.00 0.00 C ATOM 728 NZ LYS A 49 7.585 1.441 -7.258 1.00 0.00 N ATOM 0 H LYS A 49 4.605 4.609 -3.484 1.00 0.00 H new ATOM 0 HA LYS A 49 3.477 3.627 -5.864 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.047 3.386 -4.353 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.733 2.142 -5.546 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.273 4.938 -6.460 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.937 4.523 -6.095 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.330 2.594 -7.752 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.868 4.080 -8.510 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.669 2.690 -8.967 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.215 3.450 -7.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.402 0.937 -7.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.719 1.559 -6.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.719 0.892 -7.433 1.00 0.00 H new ATOM 742 N TRP A 50 3.588 1.505 -3.364 1.00 0.00 N ATOM 743 CA TRP A 50 3.135 0.200 -2.901 1.00 0.00 C ATOM 744 C TRP A 50 1.611 0.162 -2.781 1.00 0.00 C ATOM 745 O TRP A 50 0.965 -0.754 -3.296 1.00 0.00 O ATOM 746 CB TRP A 50 3.786 -0.129 -1.553 1.00 0.00 C ATOM 747 CG TRP A 50 3.455 -1.496 -1.036 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.169 -2.643 -1.227 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.325 -1.854 -0.236 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.551 -3.691 -0.589 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.415 -3.231 0.024 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.249 -1.136 0.288 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.462 -3.907 0.783 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.306 -1.800 1.038 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.418 -3.176 1.283 1.00 0.00 C ATOM 0 H TRP A 50 4.015 2.083 -2.640 1.00 0.00 H new ATOM 0 HA TRP A 50 3.433 -0.550 -3.633 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.868 -0.041 -1.652 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.472 0.612 -0.818 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.084 -2.716 -1.796 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.884 -4.655 -0.574 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.158 -0.075 0.107 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.544 -4.968 0.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.533 -1.254 1.444 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.335 -3.670 1.879 1.00 0.00 H new ATOM 766 N PHE A 51 1.041 1.161 -2.107 1.00 0.00 N ATOM 767 CA PHE A 51 -0.406 1.218 -1.879 1.00 0.00 C ATOM 768 C PHE A 51 -1.164 1.194 -3.206 1.00 0.00 C ATOM 769 O PHE A 51 -2.172 0.501 -3.349 1.00 0.00 O ATOM 770 CB PHE A 51 -0.784 2.484 -1.098 1.00 0.00 C ATOM 771 CG PHE A 51 -0.713 2.337 0.397 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.501 2.144 1.028 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.860 2.404 1.173 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.574 2.018 2.401 1.00 0.00 C ATOM 775 CE2 PHE A 51 -1.792 2.281 2.545 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.572 2.087 3.159 1.00 0.00 C ATOM 0 H PHE A 51 1.559 1.944 -1.708 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.684 0.342 -1.293 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.123 3.295 -1.403 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.797 2.778 -1.374 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.405 2.091 0.439 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.818 2.554 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.530 1.865 2.880 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -2.693 2.337 3.138 1.00 0.00 H new ATOM 0 HZ PHE A 51 -0.517 1.989 4.233 1.00 0.00 H new ATOM 786 N LYS A 52 -0.647 1.941 -4.178 1.00 0.00 N ATOM 787 CA LYS A 52 -1.264 2.036 -5.496 1.00 0.00 C ATOM 788 C LYS A 52 -1.267 0.683 -6.203 1.00 0.00 C ATOM 789 O LYS A 52 -2.176 0.381 -6.979 1.00 0.00 O ATOM 790 CB LYS A 52 -0.520 3.070 -6.347 1.00 0.00 C ATOM 791 CG LYS A 52 -1.245 3.445 -7.630 1.00 0.00 C ATOM 792 CD LYS A 52 -0.288 3.516 -8.812 1.00 0.00 C ATOM 793 CE LYS A 52 -0.701 2.567 -9.928 1.00 0.00 C ATOM 794 NZ LYS A 52 0.133 1.335 -9.959 1.00 0.00 N ATOM 0 H LYS A 52 0.205 2.493 -4.075 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.299 2.352 -5.365 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.363 3.970 -5.753 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.466 2.678 -6.599 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.025 2.712 -7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.739 4.408 -7.502 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.257 4.536 -9.195 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.720 3.270 -8.479 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.748 2.291 -9.799 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.622 3.080 -10.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.185 0.720 -10.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.129 1.594 -10.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.039 0.829 -9.055 1.00 0.00 H new ATOM 808 N GLN A 53 -0.261 -0.134 -5.930 1.00 0.00 N ATOM 809 CA GLN A 53 -0.143 -1.426 -6.586 1.00 0.00 C ATOM 810 C GLN A 53 -1.195 -2.401 -6.057 1.00 0.00 C ATOM 811 O GLN A 53 -1.720 -3.221 -6.807 1.00 0.00 O ATOM 812 CB GLN A 53 1.285 -1.983 -6.436 1.00 0.00 C ATOM 813 CG GLN A 53 1.446 -3.094 -5.403 1.00 0.00 C ATOM 814 CD GLN A 53 1.314 -4.490 -5.993 1.00 0.00 C ATOM 815 OE1 GLN A 53 0.876 -5.414 -5.311 1.00 0.00 O ATOM 816 NE2 GLN A 53 1.685 -4.653 -7.254 1.00 0.00 N ATOM 0 H GLN A 53 0.482 0.074 -5.262 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.331 -1.294 -7.652 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.614 -2.359 -7.405 1.00 0.00 H new ATOM 0 HB3 GLN A 53 1.951 -1.162 -6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 53 2.422 -2.999 -4.927 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.697 -2.965 -4.622 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.044 -3.860 -7.787 1.00 0.00 H new ATOM 0 HE22 GLN A 53 1.612 -5.571 -7.692 1.00 0.00 H new ATOM 825 N ARG A 54 -1.534 -2.280 -4.776 1.00 0.00 N ATOM 826 CA ARG A 54 -2.512 -3.176 -4.159 1.00 0.00 C ATOM 827 C ARG A 54 -3.916 -2.875 -4.657 1.00 0.00 C ATOM 828 O ARG A 54 -4.777 -3.751 -4.676 1.00 0.00 O ATOM 829 CB ARG A 54 -2.474 -3.054 -2.638 1.00 0.00 C ATOM 830 CG ARG A 54 -1.110 -3.345 -2.049 1.00 0.00 C ATOM 831 CD ARG A 54 -0.955 -4.821 -1.703 1.00 0.00 C ATOM 832 NE ARG A 54 -0.062 -5.517 -2.631 1.00 0.00 N ATOM 833 CZ ARG A 54 0.572 -6.658 -2.353 1.00 0.00 C ATOM 834 NH1 ARG A 54 0.432 -7.239 -1.165 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.344 -7.219 -3.275 1.00 0.00 N ATOM 0 H ARG A 54 -1.149 -1.575 -4.147 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.248 -4.195 -4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.778 -2.047 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -3.203 -3.741 -2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.336 -3.053 -2.759 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.963 -2.743 -1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.567 -4.916 -0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.934 -5.300 -1.716 1.00 0.00 H new ATOM 0 HE ARG A 54 0.085 -5.102 -3.551 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.165 -6.813 -0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.921 -8.111 -0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.450 -6.778 -4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.832 -8.091 -3.070 1.00 0.00 H new ATOM 849 N LEU A 55 -4.131 -1.632 -5.064 1.00 0.00 N ATOM 850 CA LEU A 55 -5.437 -1.187 -5.551 1.00 0.00 C ATOM 851 C LEU A 55 -5.944 -2.070 -6.691 1.00 0.00 C ATOM 852 O LEU A 55 -7.119 -2.440 -6.732 1.00 0.00 O ATOM 853 CB LEU A 55 -5.358 0.261 -6.034 1.00 0.00 C ATOM 854 CG LEU A 55 -6.213 1.269 -5.259 1.00 0.00 C ATOM 855 CD1 LEU A 55 -7.483 0.622 -4.722 1.00 0.00 C ATOM 856 CD2 LEU A 55 -5.407 1.874 -4.127 1.00 0.00 C ATOM 0 H LEU A 55 -3.414 -0.906 -5.068 1.00 0.00 H new ATOM 0 HA LEU A 55 -6.137 -1.262 -4.718 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -4.318 0.584 -5.988 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -5.655 0.291 -7.082 1.00 0.00 H new ATOM 0 HG LEU A 55 -6.510 2.061 -5.947 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -8.067 1.364 -4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -8.073 0.234 -5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.219 -0.196 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -6.024 2.589 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -5.082 1.085 -3.449 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -4.534 2.384 -4.534 1.00 0.00 H new ATOM 868 N ALA A 56 -5.052 -2.395 -7.615 1.00 0.00 N ATOM 869 CA ALA A 56 -5.405 -3.198 -8.777 1.00 0.00 C ATOM 870 C ALA A 56 -5.587 -4.666 -8.408 1.00 0.00 C ATOM 871 O ALA A 56 -6.408 -5.366 -9.001 1.00 0.00 O ATOM 872 CB ALA A 56 -4.345 -3.055 -9.855 1.00 0.00 C ATOM 0 H ALA A 56 -4.072 -2.113 -7.582 1.00 0.00 H new ATOM 0 HA ALA A 56 -6.357 -2.830 -9.160 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.620 -3.660 -10.719 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.269 -2.010 -10.154 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -3.384 -3.392 -9.467 1.00 0.00 H new ATOM 878 N GLU A 57 -4.821 -5.124 -7.425 1.00 0.00 N ATOM 879 CA GLU A 57 -4.825 -6.532 -7.036 1.00 0.00 C ATOM 880 C GLU A 57 -6.001 -6.861 -6.124 1.00 0.00 C ATOM 881 O GLU A 57 -6.674 -7.871 -6.313 1.00 0.00 O ATOM 882 CB GLU A 57 -3.518 -6.883 -6.323 1.00 0.00 C ATOM 883 CG GLU A 57 -2.277 -6.431 -7.069 1.00 0.00 C ATOM 884 CD GLU A 57 -1.611 -7.557 -7.828 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.413 -8.639 -7.242 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.269 -7.362 -9.013 1.00 0.00 O ATOM 0 H GLU A 57 -4.187 -4.540 -6.880 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.923 -7.123 -7.946 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.521 -6.429 -5.332 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.472 -7.962 -6.179 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -2.546 -5.637 -7.766 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.566 -6.006 -6.360 1.00 0.00 H new