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 Set 1.1: A 48 GLN : amide:sc= -0.0333 X(o=-0.033,f=-0.21) USER MOD Set 1.2: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 43 THR OG1 : rot 180:sc= -0.19 USER MOD Set 2.2: A 46 GLN : amide:sc= 0.223 K(o=0.033,f=-5.7!) USER MOD Set 3.1: A 19 TYR OH : rot 180:sc= 0.804 USER MOD Set 3.2: A 23 LYS NZ :NH3+ 180:sc= 0.931 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 95:sc= 1.35 USER MOD Single : A 13 GLN : amide:sc= 0.731 K(o=0.73,f=-0.83) USER MOD Single : A 20 ASN : amide:sc= -0.0336 X(o=-0.034,f=-0.37) USER MOD Single : A 22 ASN : amide:sc= 0.451 X(o=0.45,f=0) USER MOD Single : A 31 THR OG1 : rot -83:sc= 0.188 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0018 USER MOD Single : A 34 CYS SG : rot 68:sc= 0.405 USER MOD Single : A 47 THR OG1 : rot 93:sc= 1.26 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.142 -1.802 0.340 1.00 0.00 N ATOM 105 CA PRO A 9 9.911 -2.212 1.718 1.00 0.00 C ATOM 106 C PRO A 9 10.020 -3.726 1.896 1.00 0.00 C ATOM 107 O PRO A 9 9.491 -4.497 1.088 1.00 0.00 O ATOM 108 CB PRO A 9 8.476 -1.740 1.994 1.00 0.00 C ATOM 109 CG PRO A 9 7.888 -1.346 0.666 1.00 0.00 C ATOM 110 CD PRO A 9 8.884 -1.720 -0.400 1.00 0.00 C ATOM 0 HA PRO A 9 10.650 -1.791 2.400 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.890 -2.534 2.457 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.472 -0.897 2.685 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.939 -1.857 0.500 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.683 -0.276 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.632 -2.669 -0.873 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.929 -0.971 -1.191 1.00 0.00 H new ATOM 118 N THR A 10 10.708 -4.146 2.948 1.00 0.00 N ATOM 119 CA THR A 10 10.877 -5.564 3.229 1.00 0.00 C ATOM 120 C THR A 10 9.623 -6.158 3.864 1.00 0.00 C ATOM 121 O THR A 10 8.649 -5.451 4.124 1.00 0.00 O ATOM 122 CB THR A 10 12.079 -5.803 4.157 1.00 0.00 C ATOM 123 OG1 THR A 10 12.251 -4.676 5.023 1.00 0.00 O ATOM 124 CG2 THR A 10 13.348 -6.031 3.352 1.00 0.00 C ATOM 0 H THR A 10 11.158 -3.525 3.621 1.00 0.00 H new ATOM 0 HA THR A 10 11.057 -6.060 2.275 1.00 0.00 H new ATOM 0 HB THR A 10 11.884 -6.695 4.752 1.00 0.00 H new ATOM 0 HG1 THR A 10 11.789 -4.842 5.871 1.00 0.00 H new ATOM 0 HG21 THR A 10 14.184 -6.198 4.031 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.221 -6.904 2.712 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.550 -5.155 2.736 1.00 0.00 H new ATOM 132 N GLU A 11 9.667 -7.459 4.124 1.00 0.00 N ATOM 133 CA GLU A 11 8.522 -8.197 4.652 1.00 0.00 C ATOM 134 C GLU A 11 8.015 -7.603 5.966 1.00 0.00 C ATOM 135 O GLU A 11 6.808 -7.530 6.195 1.00 0.00 O ATOM 136 CB GLU A 11 8.896 -9.663 4.864 1.00 0.00 C ATOM 137 CG GLU A 11 9.147 -10.425 3.571 1.00 0.00 C ATOM 138 CD GLU A 11 10.456 -10.043 2.905 1.00 0.00 C ATOM 139 OE1 GLU A 11 11.400 -9.640 3.622 1.00 0.00 O ATOM 140 OE2 GLU A 11 10.541 -10.131 1.665 1.00 0.00 O ATOM 0 H GLU A 11 10.496 -8.034 3.975 1.00 0.00 H new ATOM 0 HA GLU A 11 7.719 -8.121 3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.791 -9.714 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.096 -10.156 5.416 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.150 -11.495 3.780 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.325 -10.238 2.880 1.00 0.00 H new ATOM 147 N ASP A 12 8.939 -7.173 6.818 1.00 0.00 N ATOM 148 CA ASP A 12 8.582 -6.590 8.111 1.00 0.00 C ATOM 149 C ASP A 12 7.837 -5.276 7.917 1.00 0.00 C ATOM 150 O ASP A 12 6.903 -4.960 8.653 1.00 0.00 O ATOM 151 CB ASP A 12 9.823 -6.376 8.999 1.00 0.00 C ATOM 152 CG ASP A 12 11.015 -5.745 8.284 1.00 0.00 C ATOM 153 OD1 ASP A 12 10.864 -5.247 7.149 1.00 0.00 O ATOM 154 OD2 ASP A 12 12.123 -5.758 8.859 1.00 0.00 O ATOM 0 H ASP A 12 9.942 -7.216 6.639 1.00 0.00 H new ATOM 0 HA ASP A 12 7.926 -7.296 8.620 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.545 -5.743 9.842 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.130 -7.338 9.410 1.00 0.00 H new ATOM 159 N GLN A 13 8.243 -4.529 6.904 1.00 0.00 N ATOM 160 CA GLN A 13 7.609 -3.263 6.575 1.00 0.00 C ATOM 161 C GLN A 13 6.238 -3.506 5.962 1.00 0.00 C ATOM 162 O GLN A 13 5.290 -2.753 6.197 1.00 0.00 O ATOM 163 CB GLN A 13 8.490 -2.472 5.610 1.00 0.00 C ATOM 164 CG GLN A 13 9.786 -1.992 6.239 1.00 0.00 C ATOM 165 CD GLN A 13 9.734 -0.527 6.603 1.00 0.00 C ATOM 166 OE1 GLN A 13 10.526 0.278 6.112 1.00 0.00 O ATOM 167 NE2 GLN A 13 8.799 -0.169 7.471 1.00 0.00 N ATOM 0 H GLN A 13 9.017 -4.781 6.289 1.00 0.00 H new ATOM 0 HA GLN A 13 7.483 -2.683 7.489 1.00 0.00 H new ATOM 0 HB2 GLN A 13 8.722 -3.095 4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 13 7.932 -1.611 5.241 1.00 0.00 H new ATOM 0 HG2 GLN A 13 9.994 -2.580 7.133 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.610 -2.164 5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 13 8.163 -0.869 7.853 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.715 0.807 7.757 1.00 0.00 H new ATOM 176 N VAL A 14 6.145 -4.579 5.186 1.00 0.00 N ATOM 177 CA VAL A 14 4.893 -4.991 4.574 1.00 0.00 C ATOM 178 C VAL A 14 3.849 -5.298 5.646 1.00 0.00 C ATOM 179 O VAL A 14 2.672 -5.002 5.475 1.00 0.00 O ATOM 180 CB VAL A 14 5.102 -6.229 3.671 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.776 -6.778 3.171 1.00 0.00 C ATOM 182 CG2 VAL A 14 6.011 -5.880 2.502 1.00 0.00 C ATOM 0 H VAL A 14 6.935 -5.185 4.965 1.00 0.00 H new ATOM 0 HA VAL A 14 4.534 -4.168 3.956 1.00 0.00 H new ATOM 0 HB VAL A 14 5.579 -7.006 4.268 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.957 -7.648 2.539 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.159 -7.069 4.021 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.259 -6.011 2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.150 -6.760 1.874 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.557 -5.082 1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.978 -5.547 2.880 1.00 0.00 H new ATOM 192 N GLU A 15 4.298 -5.867 6.758 1.00 0.00 N ATOM 193 CA GLU A 15 3.413 -6.172 7.877 1.00 0.00 C ATOM 194 C GLU A 15 2.713 -4.910 8.378 1.00 0.00 C ATOM 195 O GLU A 15 1.495 -4.904 8.585 1.00 0.00 O ATOM 196 CB GLU A 15 4.202 -6.819 9.016 1.00 0.00 C ATOM 197 CG GLU A 15 3.544 -8.067 9.583 1.00 0.00 C ATOM 198 CD GLU A 15 2.438 -7.752 10.574 1.00 0.00 C ATOM 199 OE1 GLU A 15 2.563 -6.757 11.320 1.00 0.00 O ATOM 200 OE2 GLU A 15 1.432 -8.495 10.607 1.00 0.00 O ATOM 0 H GLU A 15 5.272 -6.127 6.910 1.00 0.00 H new ATOM 0 HA GLU A 15 2.654 -6.872 7.528 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.198 -7.076 8.656 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.330 -6.091 9.817 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.134 -8.659 8.765 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.300 -8.680 10.073 1.00 0.00 H new ATOM 207 N ILE A 16 3.485 -3.839 8.556 1.00 0.00 N ATOM 208 CA ILE A 16 2.946 -2.575 9.026 1.00 0.00 C ATOM 209 C ILE A 16 2.076 -1.935 7.944 1.00 0.00 C ATOM 210 O ILE A 16 0.985 -1.433 8.221 1.00 0.00 O ATOM 211 CB ILE A 16 4.098 -1.627 9.462 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.258 -1.688 10.982 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.880 -0.186 8.998 1.00 0.00 C ATOM 214 CD1 ILE A 16 5.481 -0.964 11.498 1.00 0.00 C ATOM 0 H ILE A 16 4.490 -3.827 8.379 1.00 0.00 H new ATOM 0 HA ILE A 16 2.316 -2.758 9.897 1.00 0.00 H new ATOM 0 HB ILE A 16 5.014 -1.971 8.980 1.00 0.00 H new ATOM 0 HG12 ILE A 16 3.371 -1.260 11.449 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.309 -2.732 11.291 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.714 0.433 9.329 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.818 -0.159 7.910 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.952 0.197 9.423 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.525 -1.052 12.584 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.377 -1.406 11.061 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.424 0.089 11.222 1.00 0.00 H new ATOM 226 N LEU A 17 2.555 -1.999 6.707 1.00 0.00 N ATOM 227 CA LEU A 17 1.842 -1.443 5.565 1.00 0.00 C ATOM 228 C LEU A 17 0.488 -2.115 5.378 1.00 0.00 C ATOM 229 O LEU A 17 -0.531 -1.442 5.215 1.00 0.00 O ATOM 230 CB LEU A 17 2.685 -1.625 4.303 1.00 0.00 C ATOM 231 CG LEU A 17 3.094 -0.344 3.574 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.083 0.851 4.511 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.464 -0.523 2.941 1.00 0.00 C ATOM 0 H LEU A 17 3.445 -2.436 6.469 1.00 0.00 H new ATOM 0 HA LEU A 17 1.671 -0.383 5.750 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.590 -2.171 4.571 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.129 -2.253 3.607 1.00 0.00 H new ATOM 0 HG LEU A 17 2.366 -0.148 2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.378 1.746 3.963 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.080 0.987 4.915 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.783 0.679 5.328 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.748 0.393 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.197 -0.744 3.717 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.431 -1.347 2.228 1.00 0.00 H new ATOM 245 N GLU A 18 0.490 -3.444 5.409 1.00 0.00 N ATOM 246 CA GLU A 18 -0.720 -4.229 5.199 1.00 0.00 C ATOM 247 C GLU A 18 -1.780 -3.892 6.239 1.00 0.00 C ATOM 248 O GLU A 18 -2.970 -3.844 5.929 1.00 0.00 O ATOM 249 CB GLU A 18 -0.399 -5.722 5.248 1.00 0.00 C ATOM 250 CG GLU A 18 -1.259 -6.554 4.314 1.00 0.00 C ATOM 251 CD GLU A 18 -0.570 -6.853 3.002 1.00 0.00 C ATOM 252 OE1 GLU A 18 0.481 -7.528 3.017 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.078 -6.425 1.948 1.00 0.00 O ATOM 0 H GLU A 18 1.325 -4.004 5.579 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.115 -3.980 4.214 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.650 -5.869 4.992 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.531 -6.081 6.269 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -1.520 -7.491 4.805 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.192 -6.026 4.118 1.00 0.00 H new ATOM 260 N TYR A 19 -1.345 -3.650 7.473 1.00 0.00 N ATOM 261 CA TYR A 19 -2.265 -3.285 8.536 1.00 0.00 C ATOM 262 C TYR A 19 -2.922 -1.947 8.219 1.00 0.00 C ATOM 263 O TYR A 19 -4.147 -1.820 8.266 1.00 0.00 O ATOM 264 CB TYR A 19 -1.541 -3.210 9.885 1.00 0.00 C ATOM 265 CG TYR A 19 -2.350 -2.523 10.965 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.424 -3.163 11.575 1.00 0.00 C ATOM 267 CD2 TYR A 19 -2.049 -1.227 11.367 1.00 0.00 C ATOM 268 CE1 TYR A 19 -4.171 -2.531 12.552 1.00 0.00 C ATOM 269 CE2 TYR A 19 -2.791 -0.591 12.342 1.00 0.00 C ATOM 270 CZ TYR A 19 -3.850 -1.246 12.931 1.00 0.00 C ATOM 271 OH TYR A 19 -4.589 -0.613 13.901 1.00 0.00 O ATOM 0 H TYR A 19 -0.366 -3.701 7.756 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.034 -4.055 8.604 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.294 -4.220 10.213 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.598 -2.678 9.754 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.679 -4.170 11.281 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.220 -0.708 10.909 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.002 -3.042 13.016 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.542 0.416 12.642 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.230 0.287 14.051 1.00 0.00 H new ATOM 281 N ASN A 20 -2.102 -0.957 7.874 1.00 0.00 N ATOM 282 CA ASN A 20 -2.602 0.366 7.535 1.00 0.00 C ATOM 283 C ASN A 20 -3.528 0.316 6.334 1.00 0.00 C ATOM 284 O ASN A 20 -4.685 0.702 6.434 1.00 0.00 O ATOM 285 CB ASN A 20 -1.441 1.309 7.246 1.00 0.00 C ATOM 286 CG ASN A 20 -0.509 1.431 8.424 1.00 0.00 C ATOM 287 OD1 ASN A 20 -0.940 1.460 9.577 1.00 0.00 O ATOM 288 ND2 ASN A 20 0.772 1.502 8.142 1.00 0.00 N ATOM 0 H ASN A 20 -1.088 -1.050 7.823 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.168 0.736 8.390 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.886 0.947 6.380 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.829 2.294 6.987 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.456 1.585 8.894 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.083 1.474 7.171 1.00 0.00 H new ATOM 295 N PHE A 21 -3.022 -0.194 5.216 1.00 0.00 N ATOM 296 CA PHE A 21 -3.751 -0.179 3.947 1.00 0.00 C ATOM 297 C PHE A 21 -5.133 -0.828 4.083 1.00 0.00 C ATOM 298 O PHE A 21 -6.120 -0.329 3.542 1.00 0.00 O ATOM 299 CB PHE A 21 -2.910 -0.887 2.873 1.00 0.00 C ATOM 300 CG PHE A 21 -3.670 -1.322 1.651 1.00 0.00 C ATOM 301 CD1 PHE A 21 -3.866 -0.448 0.597 1.00 0.00 C ATOM 302 CD2 PHE A 21 -4.173 -2.613 1.549 1.00 0.00 C ATOM 303 CE1 PHE A 21 -4.554 -0.845 -0.532 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.863 -3.016 0.422 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.053 -2.130 -0.621 1.00 0.00 C ATOM 0 H PHE A 21 -2.100 -0.628 5.161 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.917 0.856 3.650 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.107 -0.218 2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.440 -1.763 3.321 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.476 0.557 0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.023 -3.310 2.360 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.702 -0.151 -1.346 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.253 -4.021 0.356 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.591 -2.442 -1.504 1.00 0.00 H new ATOM 315 N ASN A 22 -5.198 -1.925 4.824 1.00 0.00 N ATOM 316 CA ASN A 22 -6.455 -2.640 5.025 1.00 0.00 C ATOM 317 C ASN A 22 -7.409 -1.843 5.906 1.00 0.00 C ATOM 318 O ASN A 22 -8.627 -1.879 5.719 1.00 0.00 O ATOM 319 CB ASN A 22 -6.194 -4.004 5.667 1.00 0.00 C ATOM 320 CG ASN A 22 -6.051 -5.111 4.646 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.003 -5.460 3.944 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.854 -5.667 4.551 1.00 0.00 N ATOM 0 H ASN A 22 -4.396 -2.341 5.297 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.916 -2.778 4.047 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.287 -3.950 6.268 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.012 -4.244 6.346 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.691 -6.415 3.877 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.094 -5.347 5.152 1.00 0.00 H new ATOM 329 N LYS A 23 -6.848 -1.109 6.850 1.00 0.00 N ATOM 330 CA LYS A 23 -7.640 -0.431 7.861 1.00 0.00 C ATOM 331 C LYS A 23 -8.052 0.973 7.425 1.00 0.00 C ATOM 332 O LYS A 23 -9.214 1.352 7.579 1.00 0.00 O ATOM 333 CB LYS A 23 -6.858 -0.363 9.171 1.00 0.00 C ATOM 334 CG LYS A 23 -7.634 -0.879 10.368 1.00 0.00 C ATOM 335 CD LYS A 23 -7.677 0.150 11.478 1.00 0.00 C ATOM 336 CE LYS A 23 -8.185 -0.449 12.775 1.00 0.00 C ATOM 337 NZ LYS A 23 -7.416 0.041 13.948 1.00 0.00 N ATOM 0 H LYS A 23 -5.842 -0.967 6.938 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.554 -1.008 8.005 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.940 -0.941 9.067 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.565 0.670 9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.650 -1.133 10.064 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.173 -1.796 10.736 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.679 0.561 11.633 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.321 0.978 11.182 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.239 -0.201 12.902 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.117 -1.536 12.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.793 -0.391 14.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -6.415 -0.218 13.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.501 1.076 14.011 1.00 0.00 H new ATOM 351 N VAL A 24 -7.115 1.739 6.880 1.00 0.00 N ATOM 352 CA VAL A 24 -7.365 3.143 6.585 1.00 0.00 C ATOM 353 C VAL A 24 -8.365 3.327 5.437 1.00 0.00 C ATOM 354 O VAL A 24 -9.482 3.806 5.658 1.00 0.00 O ATOM 355 CB VAL A 24 -6.051 3.925 6.297 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.237 3.296 5.171 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.355 5.377 5.974 1.00 0.00 C ATOM 0 H VAL A 24 -6.180 1.413 6.635 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.813 3.564 7.485 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.447 3.876 7.203 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.330 3.878 5.008 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.969 2.275 5.442 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.830 3.285 4.256 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.424 5.908 5.775 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -6.996 5.427 5.094 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -6.863 5.839 6.820 1.00 0.00 H new ATOM 447 N PRO A 30 -2.489 11.661 0.166 1.00 0.00 N ATOM 448 CA PRO A 30 -1.077 11.926 0.473 1.00 0.00 C ATOM 449 C PRO A 30 -0.873 12.346 1.928 1.00 0.00 C ATOM 450 O PRO A 30 0.180 12.097 2.512 1.00 0.00 O ATOM 451 CB PRO A 30 -0.722 13.074 -0.471 1.00 0.00 C ATOM 452 CG PRO A 30 -1.667 12.931 -1.608 1.00 0.00 C ATOM 453 CD PRO A 30 -2.945 12.436 -1.003 1.00 0.00 C ATOM 0 HA PRO A 30 -0.454 11.041 0.342 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.836 14.040 0.020 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.313 13.007 -0.805 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -1.816 13.883 -2.117 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -1.286 12.229 -2.350 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -3.597 13.259 -0.711 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.507 11.817 -1.702 1.00 0.00 H new ATOM 461 N THR A 31 -1.890 12.972 2.505 1.00 0.00 N ATOM 462 CA THR A 31 -1.865 13.356 3.906 1.00 0.00 C ATOM 463 C THR A 31 -1.732 12.116 4.788 1.00 0.00 C ATOM 464 O THR A 31 -0.919 12.078 5.711 1.00 0.00 O ATOM 465 CB THR A 31 -3.148 14.117 4.264 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.067 14.030 3.164 1.00 0.00 O ATOM 467 CG2 THR A 31 -2.844 15.577 4.566 1.00 0.00 C ATOM 0 H THR A 31 -2.749 13.226 2.017 1.00 0.00 H new ATOM 0 HA THR A 31 -1.007 14.006 4.078 1.00 0.00 H new ATOM 0 HB THR A 31 -3.589 13.669 5.155 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.848 14.716 2.500 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.769 16.097 4.817 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.153 15.638 5.407 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.392 16.043 3.690 1.00 0.00 H new ATOM 475 N THR A 32 -2.525 11.098 4.473 1.00 0.00 N ATOM 476 CA THR A 32 -2.436 9.811 5.141 1.00 0.00 C ATOM 477 C THR A 32 -1.059 9.197 4.909 1.00 0.00 C ATOM 478 O THR A 32 -0.432 8.672 5.830 1.00 0.00 O ATOM 479 CB THR A 32 -3.510 8.848 4.602 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.777 9.517 4.542 1.00 0.00 O ATOM 481 CG2 THR A 32 -3.622 7.600 5.467 1.00 0.00 C ATOM 0 H THR A 32 -3.243 11.144 3.750 1.00 0.00 H new ATOM 0 HA THR A 32 -2.596 9.968 6.208 1.00 0.00 H new ATOM 0 HB THR A 32 -3.213 8.537 3.600 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.456 8.901 4.197 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.389 6.942 5.059 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.665 7.078 5.479 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.892 7.885 6.484 1.00 0.00 H new ATOM 489 N LEU A 33 -0.603 9.295 3.667 1.00 0.00 N ATOM 490 CA LEU A 33 0.687 8.754 3.257 1.00 0.00 C ATOM 491 C LEU A 33 1.817 9.310 4.116 1.00 0.00 C ATOM 492 O LEU A 33 2.668 8.562 4.586 1.00 0.00 O ATOM 493 CB LEU A 33 0.944 9.090 1.786 1.00 0.00 C ATOM 494 CG LEU A 33 1.266 7.904 0.882 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.005 7.112 0.568 1.00 0.00 C ATOM 496 CD2 LEU A 33 1.922 8.399 -0.395 1.00 0.00 C ATOM 0 H LEU A 33 -1.118 9.752 2.914 1.00 0.00 H new ATOM 0 HA LEU A 33 0.660 7.672 3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.064 9.597 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.771 9.798 1.733 1.00 0.00 H new ATOM 0 HG LEU A 33 1.958 7.240 1.400 1.00 0.00 H new ATOM 0 HD11 LEU A 33 0.255 6.270 -0.078 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.432 6.741 1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.713 7.757 0.062 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.151 7.550 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.243 9.076 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.843 8.927 -0.150 1.00 0.00 H new ATOM 508 N CYS A 34 1.803 10.617 4.328 1.00 0.00 N ATOM 509 CA CYS A 34 2.856 11.292 5.077 1.00 0.00 C ATOM 510 C CYS A 34 3.040 10.705 6.478 1.00 0.00 C ATOM 511 O CYS A 34 4.153 10.334 6.859 1.00 0.00 O ATOM 512 CB CYS A 34 2.546 12.785 5.178 1.00 0.00 C ATOM 513 SG CYS A 34 2.737 13.685 3.620 1.00 0.00 S ATOM 0 H CYS A 34 1.068 11.237 3.989 1.00 0.00 H new ATOM 0 HA CYS A 34 3.789 11.141 4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.524 12.910 5.534 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.201 13.232 5.926 1.00 0.00 H new ATOM 0 HG CYS A 34 1.824 13.297 2.780 1.00 0.00 H new ATOM 519 N LEU A 35 1.948 10.589 7.232 1.00 0.00 N ATOM 520 CA LEU A 35 2.042 10.160 8.623 1.00 0.00 C ATOM 521 C LEU A 35 2.420 8.683 8.738 1.00 0.00 C ATOM 522 O LEU A 35 3.208 8.309 9.609 1.00 0.00 O ATOM 523 CB LEU A 35 0.737 10.436 9.382 1.00 0.00 C ATOM 524 CG LEU A 35 -0.556 10.168 8.610 1.00 0.00 C ATOM 525 CD1 LEU A 35 -1.184 8.859 9.064 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.533 11.319 8.798 1.00 0.00 C ATOM 0 H LEU A 35 1.001 10.783 6.907 1.00 0.00 H new ATOM 0 HA LEU A 35 2.838 10.747 9.081 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.730 9.827 10.286 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.738 11.479 9.700 1.00 0.00 H new ATOM 0 HG LEU A 35 -0.316 10.087 7.550 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -2.103 8.683 8.505 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.488 8.040 8.884 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.412 8.915 10.128 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.448 11.114 8.243 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.768 11.428 9.857 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.084 12.241 8.429 1.00 0.00 H new ATOM 538 N ILE A 36 1.877 7.843 7.861 1.00 0.00 N ATOM 539 CA ILE A 36 2.159 6.410 7.926 1.00 0.00 C ATOM 540 C ILE A 36 3.561 6.108 7.414 1.00 0.00 C ATOM 541 O ILE A 36 4.221 5.189 7.899 1.00 0.00 O ATOM 542 CB ILE A 36 1.129 5.561 7.146 1.00 0.00 C ATOM 543 CG1 ILE A 36 1.040 6.013 5.686 1.00 0.00 C ATOM 544 CG2 ILE A 36 -0.233 5.640 7.819 1.00 0.00 C ATOM 545 CD1 ILE A 36 -0.027 5.300 4.884 1.00 0.00 C ATOM 0 H ILE A 36 1.249 8.122 7.108 1.00 0.00 H new ATOM 0 HA ILE A 36 2.086 6.133 8.978 1.00 0.00 H new ATOM 0 HB ILE A 36 1.462 4.523 7.154 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.844 7.085 5.660 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.006 5.854 5.208 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.950 5.038 7.261 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -0.158 5.262 8.838 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -0.569 6.677 7.841 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -0.026 5.677 3.861 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.178 4.229 4.877 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.003 5.480 5.336 1.00 0.00 H new ATOM 557 N ALA A 37 4.019 6.890 6.444 1.00 0.00 N ATOM 558 CA ALA A 37 5.365 6.733 5.918 1.00 0.00 C ATOM 559 C ALA A 37 6.389 7.036 7.000 1.00 0.00 C ATOM 560 O ALA A 37 7.340 6.286 7.191 1.00 0.00 O ATOM 561 CB ALA A 37 5.583 7.636 4.716 1.00 0.00 C ATOM 0 H ALA A 37 3.478 7.637 6.008 1.00 0.00 H new ATOM 0 HA ALA A 37 5.490 5.700 5.594 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.597 7.502 4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.868 7.380 3.934 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.440 8.676 5.011 1.00 0.00 H new ATOM 567 N ALA A 38 6.165 8.128 7.723 1.00 0.00 N ATOM 568 CA ALA A 38 7.050 8.525 8.810 1.00 0.00 C ATOM 569 C ALA A 38 7.066 7.471 9.914 1.00 0.00 C ATOM 570 O ALA A 38 8.101 7.215 10.527 1.00 0.00 O ATOM 571 CB ALA A 38 6.627 9.877 9.366 1.00 0.00 C ATOM 0 H ALA A 38 5.375 8.756 7.574 1.00 0.00 H new ATOM 0 HA ALA A 38 8.062 8.611 8.414 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.296 10.162 10.178 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.675 10.626 8.576 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.606 9.812 9.743 1.00 0.00 H new ATOM 577 N GLU A 39 5.913 6.854 10.156 1.00 0.00 N ATOM 578 CA GLU A 39 5.802 5.812 11.170 1.00 0.00 C ATOM 579 C GLU A 39 6.582 4.564 10.758 1.00 0.00 C ATOM 580 O GLU A 39 7.343 4.006 11.548 1.00 0.00 O ATOM 581 CB GLU A 39 4.333 5.450 11.406 1.00 0.00 C ATOM 582 CG GLU A 39 3.761 6.038 12.685 1.00 0.00 C ATOM 583 CD GLU A 39 4.534 5.616 13.919 1.00 0.00 C ATOM 584 OE1 GLU A 39 4.632 4.402 14.182 1.00 0.00 O ATOM 585 OE2 GLU A 39 5.049 6.502 14.636 1.00 0.00 O ATOM 0 H GLU A 39 5.043 7.058 9.664 1.00 0.00 H new ATOM 0 HA GLU A 39 6.228 6.198 12.096 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.741 5.798 10.559 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.235 4.365 11.439 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.764 7.126 12.613 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.721 5.729 12.789 1.00 0.00 H new ATOM 592 N ALA A 40 6.395 4.138 9.510 1.00 0.00 N ATOM 593 CA ALA A 40 7.019 2.916 9.014 1.00 0.00 C ATOM 594 C ALA A 40 8.494 3.127 8.671 1.00 0.00 C ATOM 595 O ALA A 40 9.270 2.177 8.645 1.00 0.00 O ATOM 596 CB ALA A 40 6.255 2.391 7.798 1.00 0.00 C ATOM 0 H ALA A 40 5.816 4.623 8.824 1.00 0.00 H new ATOM 0 HA ALA A 40 6.975 2.174 9.811 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.730 1.479 7.436 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.224 2.176 8.081 1.00 0.00 H new ATOM 0 HB3 ALA A 40 6.266 3.143 7.009 1.00 0.00 H new ATOM 602 N GLY A 41 8.877 4.371 8.418 1.00 0.00 N ATOM 603 CA GLY A 41 10.239 4.661 8.002 1.00 0.00 C ATOM 604 C GLY A 41 10.344 4.764 6.495 1.00 0.00 C ATOM 605 O GLY A 41 11.420 4.989 5.935 1.00 0.00 O ATOM 0 H GLY A 41 8.270 5.187 8.493 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.569 5.595 8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.906 3.878 8.362 1.00 0.00 H new ATOM 609 N LEU A 42 9.204 4.595 5.850 1.00 0.00 N ATOM 610 CA LEU A 42 9.083 4.662 4.410 1.00 0.00 C ATOM 611 C LEU A 42 9.063 6.106 3.919 1.00 0.00 C ATOM 612 O LEU A 42 9.101 7.048 4.714 1.00 0.00 O ATOM 613 CB LEU A 42 7.784 3.970 4.013 1.00 0.00 C ATOM 614 CG LEU A 42 7.924 2.513 3.606 1.00 0.00 C ATOM 615 CD1 LEU A 42 7.918 1.618 4.826 1.00 0.00 C ATOM 616 CD2 LEU A 42 6.802 2.120 2.672 1.00 0.00 C ATOM 0 H LEU A 42 8.321 4.404 6.324 1.00 0.00 H new ATOM 0 HA LEU A 42 9.943 4.171 3.955 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.088 4.031 4.850 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.336 4.520 3.185 1.00 0.00 H new ATOM 0 HG LEU A 42 8.875 2.391 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.019 0.578 4.515 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.751 1.885 5.477 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.980 1.745 5.366 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.915 1.074 2.388 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.845 2.259 3.175 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.837 2.744 1.779 1.00 0.00 H new ATOM 628 N THR A 43 8.999 6.273 2.606 1.00 0.00 N ATOM 629 CA THR A 43 8.851 7.590 2.011 1.00 0.00 C ATOM 630 C THR A 43 7.544 7.678 1.234 1.00 0.00 C ATOM 631 O THR A 43 6.803 6.696 1.134 1.00 0.00 O ATOM 632 CB THR A 43 10.013 7.929 1.060 1.00 0.00 C ATOM 633 OG1 THR A 43 10.500 6.738 0.436 1.00 0.00 O ATOM 634 CG2 THR A 43 11.143 8.619 1.809 1.00 0.00 C ATOM 0 H THR A 43 9.048 5.509 1.932 1.00 0.00 H new ATOM 0 HA THR A 43 8.853 8.308 2.831 1.00 0.00 H new ATOM 0 HB THR A 43 9.640 8.610 0.295 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.238 6.964 -0.168 1.00 0.00 H new ATOM 0 HG21 THR A 43 11.952 8.848 1.116 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.774 9.543 2.254 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.514 7.961 2.595 1.00 0.00 H new ATOM 642 N GLU A 44 7.282 8.850 0.683 1.00 0.00 N ATOM 643 CA GLU A 44 6.068 9.113 -0.073 1.00 0.00 C ATOM 644 C GLU A 44 5.889 8.129 -1.229 1.00 0.00 C ATOM 645 O GLU A 44 4.831 7.512 -1.374 1.00 0.00 O ATOM 646 CB GLU A 44 6.137 10.533 -0.619 1.00 0.00 C ATOM 647 CG GLU A 44 5.744 11.598 0.394 1.00 0.00 C ATOM 648 CD GLU A 44 6.902 12.044 1.268 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.991 11.437 1.191 1.00 0.00 O ATOM 650 OE2 GLU A 44 6.730 13.009 2.042 1.00 0.00 O ATOM 0 H GLU A 44 7.909 9.652 0.747 1.00 0.00 H new ATOM 0 HA GLU A 44 5.214 8.992 0.593 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.151 10.731 -0.965 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.483 10.611 -1.487 1.00 0.00 H new ATOM 0 HG2 GLU A 44 5.341 12.462 -0.134 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.946 11.211 1.028 1.00 0.00 H new ATOM 657 N GLU A 45 6.937 7.967 -2.032 1.00 0.00 N ATOM 658 CA GLU A 45 6.865 7.123 -3.222 1.00 0.00 C ATOM 659 C GLU A 45 6.615 5.666 -2.852 1.00 0.00 C ATOM 660 O GLU A 45 5.718 5.029 -3.401 1.00 0.00 O ATOM 661 CB GLU A 45 8.150 7.238 -4.043 1.00 0.00 C ATOM 662 CG GLU A 45 8.413 8.636 -4.580 1.00 0.00 C ATOM 663 CD GLU A 45 7.453 9.034 -5.683 1.00 0.00 C ATOM 664 OE1 GLU A 45 7.035 8.154 -6.469 1.00 0.00 O ATOM 665 OE2 GLU A 45 7.126 10.237 -5.782 1.00 0.00 O ATOM 0 H GLU A 45 7.844 8.408 -1.881 1.00 0.00 H new ATOM 0 HA GLU A 45 6.026 7.473 -3.824 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.994 6.932 -3.424 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.099 6.541 -4.880 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.338 9.354 -3.763 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.434 8.689 -4.957 1.00 0.00 H new ATOM 672 N GLN A 46 7.401 5.152 -1.907 1.00 0.00 N ATOM 673 CA GLN A 46 7.294 3.756 -1.487 1.00 0.00 C ATOM 674 C GLN A 46 5.887 3.426 -1.004 1.00 0.00 C ATOM 675 O GLN A 46 5.286 2.445 -1.440 1.00 0.00 O ATOM 676 CB GLN A 46 8.284 3.458 -0.364 1.00 0.00 C ATOM 677 CG GLN A 46 9.719 3.808 -0.697 1.00 0.00 C ATOM 678 CD GLN A 46 10.658 3.483 0.446 1.00 0.00 C ATOM 679 OE1 GLN A 46 10.596 4.105 1.504 1.00 0.00 O ATOM 680 NE2 GLN A 46 11.528 2.508 0.242 1.00 0.00 N ATOM 0 H GLN A 46 8.121 5.683 -1.417 1.00 0.00 H new ATOM 0 HA GLN A 46 7.523 3.139 -2.356 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.984 4.010 0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.228 2.398 -0.116 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.029 3.262 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.788 4.870 -0.934 1.00 0.00 H new ATOM 0 HE21 GLN A 46 11.544 2.018 -0.652 1.00 0.00 H new ATOM 0 HE22 GLN A 46 12.183 2.246 0.979 1.00 0.00 H new ATOM 689 N THR A 47 5.372 4.258 -0.107 1.00 0.00 N ATOM 690 CA THR A 47 4.069 4.024 0.490 1.00 0.00 C ATOM 691 C THR A 47 2.967 4.023 -0.568 1.00 0.00 C ATOM 692 O THR A 47 2.130 3.122 -0.599 1.00 0.00 O ATOM 693 CB THR A 47 3.762 5.081 1.569 1.00 0.00 C ATOM 694 OG1 THR A 47 4.932 5.308 2.369 1.00 0.00 O ATOM 695 CG2 THR A 47 2.623 4.626 2.465 1.00 0.00 C ATOM 0 H THR A 47 5.841 5.102 0.222 1.00 0.00 H new ATOM 0 HA THR A 47 4.096 3.040 0.959 1.00 0.00 H new ATOM 0 HB THR A 47 3.467 6.004 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.444 6.055 1.995 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.425 5.389 3.218 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.727 4.469 1.864 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.898 3.693 2.957 1.00 0.00 H new ATOM 703 N GLN A 48 2.988 5.010 -1.453 1.00 0.00 N ATOM 704 CA GLN A 48 1.978 5.103 -2.498 1.00 0.00 C ATOM 705 C GLN A 48 2.106 3.938 -3.474 1.00 0.00 C ATOM 706 O GLN A 48 1.108 3.336 -3.872 1.00 0.00 O ATOM 707 CB GLN A 48 2.102 6.432 -3.246 1.00 0.00 C ATOM 708 CG GLN A 48 1.047 6.629 -4.325 1.00 0.00 C ATOM 709 CD GLN A 48 -0.364 6.698 -3.771 1.00 0.00 C ATOM 710 OE1 GLN A 48 -1.006 5.677 -3.539 1.00 0.00 O ATOM 711 NE2 GLN A 48 -0.860 7.905 -3.568 1.00 0.00 N ATOM 0 H GLN A 48 3.687 5.752 -1.469 1.00 0.00 H new ATOM 0 HA GLN A 48 0.996 5.056 -2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.032 7.250 -2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.090 6.491 -3.702 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.262 7.547 -4.872 1.00 0.00 H new ATOM 0 HG3 GLN A 48 1.110 5.810 -5.041 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -0.295 8.729 -3.773 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.808 8.013 -3.206 1.00 0.00 H new ATOM 720 N LYS A 49 3.342 3.619 -3.845 1.00 0.00 N ATOM 721 CA LYS A 49 3.607 2.520 -4.764 1.00 0.00 C ATOM 722 C LYS A 49 3.087 1.208 -4.196 1.00 0.00 C ATOM 723 O LYS A 49 2.426 0.440 -4.893 1.00 0.00 O ATOM 724 CB LYS A 49 5.106 2.406 -5.046 1.00 0.00 C ATOM 725 CG LYS A 49 5.538 3.127 -6.312 1.00 0.00 C ATOM 726 CD LYS A 49 6.178 2.170 -7.300 1.00 0.00 C ATOM 727 CE LYS A 49 6.053 2.676 -8.725 1.00 0.00 C ATOM 728 NZ LYS A 49 7.257 3.437 -9.156 1.00 0.00 N ATOM 0 H LYS A 49 4.177 4.108 -3.522 1.00 0.00 H new ATOM 0 HA LYS A 49 3.087 2.728 -5.699 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.659 2.811 -4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.374 1.353 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 49 4.674 3.606 -6.773 1.00 0.00 H new ATOM 0 HG3 LYS A 49 6.244 3.918 -6.060 1.00 0.00 H new ATOM 0 HD2 LYS A 49 7.231 2.038 -7.051 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.706 1.191 -7.218 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.899 1.832 -9.397 1.00 0.00 H new ATOM 0 HE3 LYS A 49 5.173 3.314 -8.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 7.129 3.764 -10.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.391 4.258 -8.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.094 2.822 -9.103 1.00 0.00 H new ATOM 742 N TRP A 50 3.370 0.967 -2.921 1.00 0.00 N ATOM 743 CA TRP A 50 2.933 -0.257 -2.269 1.00 0.00 C ATOM 744 C TRP A 50 1.411 -0.292 -2.133 1.00 0.00 C ATOM 745 O TRP A 50 0.781 -1.307 -2.433 1.00 0.00 O ATOM 746 CB TRP A 50 3.589 -0.407 -0.893 1.00 0.00 C ATOM 747 CG TRP A 50 3.269 -1.714 -0.236 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.007 -2.860 -0.275 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.109 -2.012 0.546 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.378 -3.848 0.439 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.211 -3.353 0.948 1.00 0.00 C ATOM 752 CE3 TRP A 50 0.998 -1.270 0.948 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.235 -3.969 1.723 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.036 -1.879 1.716 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.157 -3.217 2.098 1.00 0.00 C ATOM 0 H TRP A 50 3.898 1.602 -2.322 1.00 0.00 H new ATOM 0 HA TRP A 50 3.243 -1.094 -2.895 1.00 0.00 H new ATOM 0 HB2 TRP A 50 4.670 -0.314 -0.999 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.261 0.408 -0.248 1.00 0.00 H new ATOM 0 HD1 TRP A 50 4.948 -2.973 -0.792 1.00 0.00 H new ATOM 0 HE1 TRP A 50 3.725 -4.798 0.569 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.896 -0.234 0.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.325 -5.004 2.018 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.829 -1.314 2.030 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.617 -3.667 2.702 1.00 0.00 H new ATOM 766 N PHE A 51 0.825 0.813 -1.680 1.00 0.00 N ATOM 767 CA PHE A 51 -0.621 0.887 -1.503 1.00 0.00 C ATOM 768 C PHE A 51 -1.328 0.614 -2.830 1.00 0.00 C ATOM 769 O PHE A 51 -2.305 -0.132 -2.884 1.00 0.00 O ATOM 770 CB PHE A 51 -1.030 2.261 -0.953 1.00 0.00 C ATOM 771 CG PHE A 51 -1.079 2.323 0.552 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.039 2.016 1.303 1.00 0.00 C ATOM 773 CD2 PHE A 51 -2.243 2.687 1.211 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.002 2.067 2.683 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.289 2.744 2.590 1.00 0.00 C ATOM 776 CZ PHE A 51 -1.162 2.432 3.328 1.00 0.00 C ATOM 0 H PHE A 51 1.327 1.665 -1.430 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.921 0.127 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -0.327 3.011 -1.316 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -2.010 2.524 -1.350 1.00 0.00 H new ATOM 0 HD1 PHE A 51 0.954 1.732 0.805 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -3.126 2.929 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 51 0.883 1.821 3.257 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.202 3.031 3.090 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.193 2.474 4.407 1.00 0.00 H new ATOM 786 N LYS A 52 -0.804 1.195 -3.905 1.00 0.00 N ATOM 787 CA LYS A 52 -1.361 0.984 -5.237 1.00 0.00 C ATOM 788 C LYS A 52 -1.081 -0.433 -5.736 1.00 0.00 C ATOM 789 O LYS A 52 -1.851 -0.994 -6.520 1.00 0.00 O ATOM 790 CB LYS A 52 -0.790 2.007 -6.218 1.00 0.00 C ATOM 791 CG LYS A 52 -1.850 2.882 -6.868 1.00 0.00 C ATOM 792 CD LYS A 52 -2.554 3.761 -5.844 1.00 0.00 C ATOM 793 CE LYS A 52 -2.581 5.215 -6.285 1.00 0.00 C ATOM 794 NZ LYS A 52 -3.557 6.017 -5.500 1.00 0.00 N ATOM 0 H LYS A 52 0.005 1.815 -3.880 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.441 1.114 -5.173 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.077 2.643 -5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.236 1.482 -6.996 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.388 3.509 -7.631 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.583 2.253 -7.374 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.574 3.405 -5.697 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.046 3.680 -4.883 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -1.586 5.646 -6.175 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.836 5.268 -7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.544 7.002 -5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.511 5.622 -5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.300 5.988 -4.493 1.00 0.00 H new ATOM 808 N GLN A 53 0.021 -1.009 -5.280 1.00 0.00 N ATOM 809 CA GLN A 53 0.372 -2.374 -5.643 1.00 0.00 C ATOM 810 C GLN A 53 -0.631 -3.353 -5.033 1.00 0.00 C ATOM 811 O GLN A 53 -1.000 -4.346 -5.659 1.00 0.00 O ATOM 812 CB GLN A 53 1.815 -2.693 -5.208 1.00 0.00 C ATOM 813 CG GLN A 53 1.952 -3.877 -4.258 1.00 0.00 C ATOM 814 CD GLN A 53 3.329 -4.507 -4.302 1.00 0.00 C ATOM 815 OE1 GLN A 53 4.254 -4.057 -3.628 1.00 0.00 O ATOM 816 NE2 GLN A 53 3.475 -5.552 -5.099 1.00 0.00 N ATOM 0 H GLN A 53 0.688 -0.552 -4.658 1.00 0.00 H new ATOM 0 HA GLN A 53 0.326 -2.479 -6.727 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.412 -2.889 -6.098 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.238 -1.810 -4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.740 -3.547 -3.241 1.00 0.00 H new ATOM 0 HG3 GLN A 53 1.205 -4.629 -4.511 1.00 0.00 H new ATOM 0 HE21 GLN A 53 2.682 -5.894 -5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.381 -6.016 -5.171 1.00 0.00 H new ATOM 825 N ARG A 54 -1.089 -3.058 -3.817 1.00 0.00 N ATOM 826 CA ARG A 54 -2.101 -3.886 -3.174 1.00 0.00 C ATOM 827 C ARG A 54 -3.480 -3.541 -3.713 1.00 0.00 C ATOM 828 O ARG A 54 -4.396 -4.358 -3.661 1.00 0.00 O ATOM 829 CB ARG A 54 -2.086 -3.713 -1.656 1.00 0.00 C ATOM 830 CG ARG A 54 -0.732 -3.947 -1.019 1.00 0.00 C ATOM 831 CD ARG A 54 -0.108 -5.257 -1.470 1.00 0.00 C ATOM 832 NE ARG A 54 0.349 -6.077 -0.354 1.00 0.00 N ATOM 833 CZ ARG A 54 1.208 -7.087 -0.473 1.00 0.00 C ATOM 834 NH1 ARG A 54 1.661 -7.443 -1.668 1.00 0.00 N ATOM 835 NH2 ARG A 54 1.592 -7.763 0.600 1.00 0.00 N ATOM 0 H ARG A 54 -0.777 -2.259 -3.264 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.869 -4.927 -3.400 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.420 -2.704 -1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.806 -4.402 -1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -0.065 -3.122 -1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.838 -3.951 0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.836 -5.819 -2.054 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.734 -5.046 -2.129 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.012 -5.863 0.576 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.351 -6.942 -2.501 1.00 0.00 H new ATOM 0 HH12 ARG A 54 2.319 -8.218 -1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.229 -7.510 1.519 1.00 0.00 H new ATOM 0 HH22 ARG A 54 2.250 -8.537 0.507 1.00 0.00 H new ATOM 849 N LEU A 55 -3.623 -2.324 -4.218 1.00 0.00 N ATOM 850 CA LEU A 55 -4.856 -1.907 -4.877 1.00 0.00 C ATOM 851 C LEU A 55 -5.148 -2.828 -6.055 1.00 0.00 C ATOM 852 O LEU A 55 -6.278 -3.283 -6.240 1.00 0.00 O ATOM 853 CB LEU A 55 -4.747 -0.454 -5.359 1.00 0.00 C ATOM 854 CG LEU A 55 -5.741 0.534 -4.737 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.801 0.927 -5.755 1.00 0.00 C ATOM 856 CD2 LEU A 55 -6.389 -0.053 -3.492 1.00 0.00 C ATOM 0 H LEU A 55 -2.900 -1.606 -4.185 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.674 -1.971 -4.159 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.737 -0.099 -5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.879 -0.440 -6.441 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.192 1.427 -4.440 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.500 1.629 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.323 1.397 -6.615 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -7.340 0.037 -6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -7.089 0.669 -3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -6.923 -0.966 -3.756 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -5.619 -0.283 -2.755 1.00 0.00 H new ATOM 868 N ALA A 56 -4.113 -3.115 -6.836 1.00 0.00 N ATOM 869 CA ALA A 56 -4.224 -4.054 -7.942 1.00 0.00 C ATOM 870 C ALA A 56 -4.538 -5.452 -7.421 1.00 0.00 C ATOM 871 O ALA A 56 -5.358 -6.169 -7.996 1.00 0.00 O ATOM 872 CB ALA A 56 -2.943 -4.066 -8.758 1.00 0.00 C ATOM 0 H ALA A 56 -3.185 -2.708 -6.722 1.00 0.00 H new ATOM 0 HA ALA A 56 -5.041 -3.734 -8.588 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.043 -4.773 -9.581 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.756 -3.069 -9.157 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.109 -4.364 -8.122 1.00 0.00 H new ATOM 878 N GLU A 57 -3.889 -5.823 -6.317 1.00 0.00 N ATOM 879 CA GLU A 57 -4.123 -7.114 -5.678 1.00 0.00 C ATOM 880 C GLU A 57 -5.585 -7.248 -5.257 1.00 0.00 C ATOM 881 O GLU A 57 -6.235 -8.244 -5.561 1.00 0.00 O ATOM 882 CB GLU A 57 -3.208 -7.295 -4.462 1.00 0.00 C ATOM 883 CG GLU A 57 -1.727 -7.245 -4.797 1.00 0.00 C ATOM 884 CD GLU A 57 -1.039 -8.585 -4.639 1.00 0.00 C ATOM 885 OE1 GLU A 57 -1.701 -9.625 -4.840 1.00 0.00 O ATOM 886 OE2 GLU A 57 0.170 -8.607 -4.332 1.00 0.00 O ATOM 0 H GLU A 57 -3.194 -5.243 -5.846 1.00 0.00 H new ATOM 0 HA GLU A 57 -3.893 -7.894 -6.404 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -3.432 -6.518 -3.731 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.432 -8.251 -3.989 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -1.604 -6.898 -5.823 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.239 -6.514 -4.153 1.00 0.00 H new