USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 436 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 14 ASN : amide:sc= -0.0149 K(o=-0.015,f=-0.53) USER MOD Set 1.2: A 16 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 LYS NZ :NH3+ -178:sc= -0.646! (180deg=-1.83!) USER MOD Set 2.2: A 9 ASN : amide:sc= 1.23 K(o=0.59,f=-4.8) USER MOD Set 2.3: A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00695 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.000165 K(o=-0.00016,f=-2.6!) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0074 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 THR OG1 : rot 84:sc= 1.21 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -178:sc= 0.381 (180deg=0.327) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= 1.06 K(o=1.1,f=-0.61) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.503 X(o=-0.5,f=-0.019) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.0356 K(o=-0.036,f=-0.63) USER MOD Single : A 61 GLN : amide:sc= 0.467 X(o=0.47,f=-0.021) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.283 3.467 -1.472 1.00 0.00 N ATOM 34 CA GLU A 3 -20.894 3.029 -1.511 1.00 0.00 C ATOM 35 C GLU A 3 -19.952 4.133 -1.007 1.00 0.00 C ATOM 36 O GLU A 3 -20.388 5.240 -0.683 1.00 0.00 O ATOM 37 CB GLU A 3 -20.580 2.524 -2.931 1.00 0.00 C ATOM 38 CG GLU A 3 -20.962 3.476 -4.074 1.00 0.00 C ATOM 39 CD GLU A 3 -21.026 2.760 -5.420 1.00 0.00 C ATOM 40 OE1 GLU A 3 -21.875 1.849 -5.585 1.00 0.00 O ATOM 41 OE2 GLU A 3 -20.252 3.128 -6.330 1.00 0.00 O ATOM 0 HA GLU A 3 -20.730 2.196 -0.827 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.512 2.318 -2.996 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.097 1.577 -3.083 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.929 3.930 -3.859 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -20.235 4.286 -4.129 1.00 0.00 H new ATOM 48 N VAL A 4 -18.661 3.829 -0.903 1.00 0.00 N ATOM 49 CA VAL A 4 -17.587 4.701 -0.435 1.00 0.00 C ATOM 50 C VAL A 4 -16.372 4.551 -1.362 1.00 0.00 C ATOM 51 O VAL A 4 -16.413 3.772 -2.322 1.00 0.00 O ATOM 52 CB VAL A 4 -17.256 4.399 1.049 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.383 4.883 1.975 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.981 2.910 1.325 1.00 0.00 C ATOM 0 H VAL A 4 -18.314 2.905 -1.161 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.903 5.744 -0.474 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.337 4.946 1.259 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.125 4.659 3.010 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.513 5.959 1.858 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.312 4.375 1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.756 2.771 2.383 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.860 2.323 1.061 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.131 2.580 0.727 1.00 0.00 H new ATOM 64 N THR A 5 -15.335 5.351 -1.133 1.00 0.00 N ATOM 65 CA THR A 5 -14.086 5.352 -1.880 1.00 0.00 C ATOM 66 C THR A 5 -12.953 5.310 -0.854 1.00 0.00 C ATOM 67 O THR A 5 -13.024 5.968 0.189 1.00 0.00 O ATOM 68 CB THR A 5 -14.004 6.582 -2.801 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.153 6.618 -3.625 1.00 0.00 O ATOM 70 CG2 THR A 5 -12.748 6.556 -3.682 1.00 0.00 C ATOM 0 H THR A 5 -15.345 6.047 -0.387 1.00 0.00 H new ATOM 0 HA THR A 5 -14.014 4.486 -2.538 1.00 0.00 H new ATOM 0 HB THR A 5 -13.951 7.471 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.109 7.400 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 5 -12.730 7.442 -4.316 1.00 0.00 H new ATOM 0 HG22 THR A 5 -11.860 6.544 -3.050 1.00 0.00 H new ATOM 0 HG23 THR A 5 -12.760 5.663 -4.307 1.00 0.00 H new ATOM 78 N ILE A 6 -11.905 4.548 -1.148 1.00 0.00 N ATOM 79 CA ILE A 6 -10.741 4.374 -0.303 1.00 0.00 C ATOM 80 C ILE A 6 -9.527 4.740 -1.147 1.00 0.00 C ATOM 81 O ILE A 6 -9.255 4.144 -2.192 1.00 0.00 O ATOM 82 CB ILE A 6 -10.693 2.954 0.291 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.037 2.635 0.985 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.515 2.847 1.277 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.043 1.313 1.746 1.00 0.00 C ATOM 0 H ILE A 6 -11.846 4.016 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.770 5.026 0.570 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.540 2.224 -0.504 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.278 3.442 1.677 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.826 2.614 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.482 1.842 1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.582 3.052 0.753 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.646 3.572 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.020 1.162 2.204 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.835 0.495 1.056 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.278 1.336 2.522 1.00 0.00 H new ATOM 97 N LYS A 7 -8.792 5.743 -0.685 1.00 0.00 N ATOM 98 CA LYS A 7 -7.606 6.273 -1.321 1.00 0.00 C ATOM 99 C LYS A 7 -6.409 5.518 -0.758 1.00 0.00 C ATOM 100 O LYS A 7 -5.947 5.796 0.350 1.00 0.00 O ATOM 101 CB LYS A 7 -7.570 7.779 -1.033 1.00 0.00 C ATOM 102 CG LYS A 7 -6.592 8.603 -1.876 1.00 0.00 C ATOM 103 CD LYS A 7 -5.099 8.491 -1.534 1.00 0.00 C ATOM 104 CE LYS A 7 -4.392 9.575 -2.359 1.00 0.00 C ATOM 105 NZ LYS A 7 -2.931 9.408 -2.450 1.00 0.00 N ATOM 0 H LYS A 7 -9.022 6.227 0.183 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.594 6.143 -2.403 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.573 8.181 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.321 7.921 0.019 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.721 8.316 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.879 9.652 -1.796 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.931 8.641 -0.468 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.716 7.501 -1.781 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.809 9.579 -3.366 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.608 10.549 -1.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.525 10.196 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.522 9.400 -1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.713 8.510 -2.927 1.00 0.00 H new ATOM 119 N ALA A 8 -5.968 4.488 -1.474 1.00 0.00 N ATOM 120 CA ALA A 8 -4.835 3.678 -1.079 1.00 0.00 C ATOM 121 C ALA A 8 -3.547 4.294 -1.625 1.00 0.00 C ATOM 122 O ALA A 8 -3.338 4.399 -2.840 1.00 0.00 O ATOM 123 CB ALA A 8 -5.009 2.234 -1.556 1.00 0.00 C ATOM 0 H ALA A 8 -6.396 4.195 -2.352 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.773 3.656 0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.146 1.643 -1.249 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.913 1.812 -1.117 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.092 2.217 -2.643 1.00 0.00 H new ATOM 129 N ASN A 9 -2.725 4.784 -0.705 1.00 0.00 N ATOM 130 CA ASN A 9 -1.424 5.382 -0.949 1.00 0.00 C ATOM 131 C ASN A 9 -0.477 4.190 -0.960 1.00 0.00 C ATOM 132 O ASN A 9 -0.543 3.351 -0.062 1.00 0.00 O ATOM 133 CB ASN A 9 -0.997 6.330 0.188 1.00 0.00 C ATOM 134 CG ASN A 9 -1.943 7.495 0.421 1.00 0.00 C ATOM 135 OD1 ASN A 9 -1.755 8.588 -0.106 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.995 7.289 1.188 1.00 0.00 N ATOM 0 H ASN A 9 -2.965 4.773 0.286 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.428 5.973 -1.865 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.912 5.756 1.111 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.005 6.722 -0.036 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.664 8.042 1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.140 6.377 1.620 1.00 0.00 H new ATOM 143 N LEU A 10 0.383 4.085 -1.965 1.00 0.00 N ATOM 144 CA LEU A 10 1.357 3.010 -2.117 1.00 0.00 C ATOM 145 C LEU A 10 2.705 3.717 -2.173 1.00 0.00 C ATOM 146 O LEU A 10 2.908 4.623 -2.992 1.00 0.00 O ATOM 147 CB LEU A 10 1.041 2.179 -3.371 1.00 0.00 C ATOM 148 CG LEU A 10 -0.267 1.361 -3.250 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.050 1.391 -4.565 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.020 -0.092 -2.860 1.00 0.00 C ATOM 0 H LEU A 10 0.424 4.768 -2.722 1.00 0.00 H new ATOM 0 HA LEU A 10 1.344 2.289 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.966 2.845 -4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.870 1.499 -3.566 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.866 1.822 -2.465 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.966 0.810 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.302 2.422 -4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.441 0.963 -5.361 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.919 -0.640 -2.783 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.649 -0.555 -3.620 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.534 -0.116 -1.899 1.00 0.00 H new ATOM 162 N ILE A 11 3.623 3.333 -1.291 1.00 0.00 N ATOM 163 CA ILE A 11 4.956 3.908 -1.161 1.00 0.00 C ATOM 164 C ILE A 11 5.938 2.742 -1.306 1.00 0.00 C ATOM 165 O ILE A 11 6.078 1.927 -0.389 1.00 0.00 O ATOM 166 CB ILE A 11 5.013 4.680 0.182 1.00 0.00 C ATOM 167 CG1 ILE A 11 3.957 5.818 0.205 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.407 5.259 0.465 1.00 0.00 C ATOM 169 CD1 ILE A 11 3.857 6.573 1.533 1.00 0.00 C ATOM 0 H ILE A 11 3.451 2.583 -0.621 1.00 0.00 H new ATOM 0 HA ILE A 11 5.220 4.642 -1.922 1.00 0.00 H new ATOM 0 HB ILE A 11 4.788 3.959 0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.194 6.531 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.981 5.394 -0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.394 5.790 1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.135 4.449 0.511 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.683 5.950 -0.332 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.095 7.348 1.454 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.587 5.877 2.328 1.00 0.00 H new ATOM 0 HD13 ILE A 11 4.818 7.032 1.764 1.00 0.00 H new ATOM 181 N PHE A 12 6.522 2.606 -2.499 1.00 0.00 N ATOM 182 CA PHE A 12 7.473 1.555 -2.851 1.00 0.00 C ATOM 183 C PHE A 12 8.860 1.830 -2.265 1.00 0.00 C ATOM 184 O PHE A 12 9.245 2.986 -2.071 1.00 0.00 O ATOM 185 CB PHE A 12 7.571 1.439 -4.384 1.00 0.00 C ATOM 186 CG PHE A 12 6.312 0.948 -5.083 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.757 -0.297 -4.731 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.734 1.688 -6.134 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.637 -0.798 -5.414 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.616 1.182 -6.823 1.00 0.00 C ATOM 191 CZ PHE A 12 4.062 -0.057 -6.458 1.00 0.00 C ATOM 0 H PHE A 12 6.338 3.247 -3.271 1.00 0.00 H new ATOM 0 HA PHE A 12 7.111 0.618 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.834 2.416 -4.789 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.390 0.762 -4.629 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.196 -0.872 -3.929 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.150 2.645 -6.411 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.218 -1.754 -5.136 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.182 1.747 -7.635 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.196 -0.438 -6.979 1.00 0.00 H new ATOM 201 N ALA A 13 9.624 0.765 -2.027 1.00 0.00 N ATOM 202 CA ALA A 13 10.979 0.793 -1.482 1.00 0.00 C ATOM 203 C ALA A 13 11.942 1.501 -2.445 1.00 0.00 C ATOM 204 O ALA A 13 12.870 2.196 -2.021 1.00 0.00 O ATOM 205 CB ALA A 13 11.429 -0.648 -1.232 1.00 0.00 C ATOM 0 H ALA A 13 9.300 -0.183 -2.218 1.00 0.00 H new ATOM 0 HA ALA A 13 10.986 1.352 -0.546 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.440 -0.648 -0.824 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.752 -1.123 -0.522 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.416 -1.201 -2.171 1.00 0.00 H new ATOM 211 N ASN A 14 11.685 1.374 -3.753 1.00 0.00 N ATOM 212 CA ASN A 14 12.480 1.997 -4.814 1.00 0.00 C ATOM 213 C ASN A 14 12.483 3.527 -4.677 1.00 0.00 C ATOM 214 O ASN A 14 13.363 4.202 -5.206 1.00 0.00 O ATOM 215 CB ASN A 14 11.895 1.604 -6.184 1.00 0.00 C ATOM 216 CG ASN A 14 12.762 2.095 -7.342 1.00 0.00 C ATOM 217 OD1 ASN A 14 12.704 3.260 -7.729 1.00 0.00 O ATOM 218 ND2 ASN A 14 13.582 1.230 -7.908 1.00 0.00 N ATOM 0 H ASN A 14 10.903 0.824 -4.108 1.00 0.00 H new ATOM 0 HA ASN A 14 13.508 1.645 -4.729 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.798 0.520 -6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.892 2.019 -6.282 1.00 0.00 H new ATOM 0 HD21 ASN A 14 14.181 1.524 -8.679 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.617 0.267 -7.574 1.00 0.00 H new ATOM 225 N GLY A 15 11.510 4.087 -3.953 1.00 0.00 N ATOM 226 CA GLY A 15 11.344 5.516 -3.733 1.00 0.00 C ATOM 227 C GLY A 15 10.168 6.040 -4.554 1.00 0.00 C ATOM 228 O GLY A 15 9.739 7.175 -4.354 1.00 0.00 O ATOM 0 H GLY A 15 10.792 3.531 -3.489 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.174 5.712 -2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.256 6.043 -4.012 1.00 0.00 H new ATOM 232 N SER A 16 9.637 5.232 -5.476 1.00 0.00 N ATOM 233 CA SER A 16 8.503 5.599 -6.304 1.00 0.00 C ATOM 234 C SER A 16 7.232 5.560 -5.452 1.00 0.00 C ATOM 235 O SER A 16 7.171 4.874 -4.424 1.00 0.00 O ATOM 236 CB SER A 16 8.376 4.611 -7.466 1.00 0.00 C ATOM 237 OG SER A 16 9.607 4.465 -8.140 1.00 0.00 O ATOM 0 H SER A 16 9.993 4.295 -5.665 1.00 0.00 H new ATOM 0 HA SER A 16 8.646 6.603 -6.704 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.045 3.643 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.614 4.960 -8.163 1.00 0.00 H new ATOM 0 HG SER A 16 9.503 3.828 -8.877 1.00 0.00 H new ATOM 243 N THR A 17 6.185 6.233 -5.907 1.00 0.00 N ATOM 244 CA THR A 17 4.898 6.292 -5.235 1.00 0.00 C ATOM 245 C THR A 17 3.822 5.924 -6.255 1.00 0.00 C ATOM 246 O THR A 17 4.043 6.002 -7.467 1.00 0.00 O ATOM 247 CB THR A 17 4.712 7.670 -4.582 1.00 0.00 C ATOM 248 OG1 THR A 17 5.045 8.710 -5.480 1.00 0.00 O ATOM 249 CG2 THR A 17 5.577 7.819 -3.327 1.00 0.00 C ATOM 0 H THR A 17 6.209 6.766 -6.776 1.00 0.00 H new ATOM 0 HA THR A 17 4.828 5.577 -4.416 1.00 0.00 H new ATOM 0 HB THR A 17 3.660 7.743 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.916 9.576 -5.040 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.420 8.806 -2.892 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.300 7.054 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.628 7.703 -3.593 1.00 0.00 H new ATOM 257 N GLN A 18 2.666 5.482 -5.774 1.00 0.00 N ATOM 258 CA GLN A 18 1.535 5.062 -6.578 1.00 0.00 C ATOM 259 C GLN A 18 0.268 5.307 -5.760 1.00 0.00 C ATOM 260 O GLN A 18 0.291 5.268 -4.529 1.00 0.00 O ATOM 261 CB GLN A 18 1.753 3.601 -6.995 1.00 0.00 C ATOM 262 CG GLN A 18 0.620 2.982 -7.816 1.00 0.00 C ATOM 263 CD GLN A 18 1.034 1.583 -8.257 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.933 0.626 -7.502 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.571 1.450 -9.455 1.00 0.00 N ATOM 0 H GLN A 18 2.488 5.405 -4.773 1.00 0.00 H new ATOM 0 HA GLN A 18 1.430 5.629 -7.503 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.675 3.539 -7.573 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.899 3.001 -6.097 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.293 2.935 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.403 3.602 -8.686 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.648 2.258 -10.072 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.909 0.539 -9.764 1.00 0.00 H new ATOM 274 N THR A 19 -0.821 5.642 -6.433 1.00 0.00 N ATOM 275 CA THR A 19 -2.110 5.921 -5.835 1.00 0.00 C ATOM 276 C THR A 19 -3.139 5.091 -6.593 1.00 0.00 C ATOM 277 O THR A 19 -3.147 5.048 -7.823 1.00 0.00 O ATOM 278 CB THR A 19 -2.381 7.415 -5.963 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.270 8.180 -5.522 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.598 7.868 -5.186 1.00 0.00 C ATOM 0 H THR A 19 -0.828 5.729 -7.449 1.00 0.00 H new ATOM 0 HA THR A 19 -2.149 5.662 -4.777 1.00 0.00 H new ATOM 0 HB THR A 19 -2.564 7.581 -7.025 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.471 9.134 -5.617 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.736 8.941 -5.319 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.480 7.341 -5.551 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.456 7.649 -4.128 1.00 0.00 H new ATOM 288 N ALA A 20 -4.008 4.431 -5.845 1.00 0.00 N ATOM 289 CA ALA A 20 -5.067 3.568 -6.348 1.00 0.00 C ATOM 290 C ALA A 20 -6.326 3.834 -5.531 1.00 0.00 C ATOM 291 O ALA A 20 -6.303 3.714 -4.305 1.00 0.00 O ATOM 292 CB ALA A 20 -4.621 2.106 -6.273 1.00 0.00 C ATOM 0 H ALA A 20 -3.995 4.484 -4.826 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.284 3.780 -7.395 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.416 1.463 -6.650 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.725 1.968 -6.878 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.404 1.845 -5.237 1.00 0.00 H new ATOM 298 N GLU A 21 -7.373 4.365 -6.156 1.00 0.00 N ATOM 299 CA GLU A 21 -8.634 4.680 -5.493 1.00 0.00 C ATOM 300 C GLU A 21 -9.592 3.516 -5.746 1.00 0.00 C ATOM 301 O GLU A 21 -10.020 3.284 -6.883 1.00 0.00 O ATOM 302 CB GLU A 21 -9.209 5.996 -6.032 1.00 0.00 C ATOM 303 CG GLU A 21 -8.426 7.228 -5.558 1.00 0.00 C ATOM 304 CD GLU A 21 -8.936 8.495 -6.243 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.988 9.035 -5.829 1.00 0.00 O ATOM 306 OE2 GLU A 21 -8.316 8.940 -7.238 1.00 0.00 O ATOM 0 H GLU A 21 -7.369 4.592 -7.151 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.483 4.812 -4.422 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.208 5.968 -7.122 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.248 6.089 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.521 7.331 -4.477 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.366 7.095 -5.773 1.00 0.00 H new ATOM 313 N PHE A 22 -9.875 2.755 -4.694 1.00 0.00 N ATOM 314 CA PHE A 22 -10.775 1.610 -4.714 1.00 0.00 C ATOM 315 C PHE A 22 -12.146 2.144 -4.315 1.00 0.00 C ATOM 316 O PHE A 22 -12.246 2.967 -3.405 1.00 0.00 O ATOM 317 CB PHE A 22 -10.236 0.525 -3.780 1.00 0.00 C ATOM 318 CG PHE A 22 -8.910 -0.017 -4.278 1.00 0.00 C ATOM 319 CD1 PHE A 22 -8.890 -0.934 -5.346 1.00 0.00 C ATOM 320 CD2 PHE A 22 -7.698 0.450 -3.736 1.00 0.00 C ATOM 321 CE1 PHE A 22 -7.668 -1.402 -5.854 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.475 -0.010 -4.255 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.460 -0.929 -5.317 1.00 0.00 C ATOM 0 H PHE A 22 -9.470 2.925 -3.773 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.853 1.138 -5.693 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.111 0.934 -2.777 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -10.959 -0.287 -3.706 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -9.819 -1.279 -5.776 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.707 1.161 -2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.657 -2.125 -6.657 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.545 0.344 -3.836 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.519 -1.272 -5.721 1.00 0.00 H new ATOM 333 N GLN A 23 -13.198 1.721 -5.005 1.00 0.00 N ATOM 334 CA GLN A 23 -14.571 2.158 -4.786 1.00 0.00 C ATOM 335 C GLN A 23 -15.509 0.966 -4.600 1.00 0.00 C ATOM 336 O GLN A 23 -15.265 -0.121 -5.135 1.00 0.00 O ATOM 337 CB GLN A 23 -14.981 2.994 -6.014 1.00 0.00 C ATOM 338 CG GLN A 23 -14.147 4.280 -6.160 1.00 0.00 C ATOM 339 CD GLN A 23 -14.001 4.746 -7.600 1.00 0.00 C ATOM 340 OE1 GLN A 23 -14.831 5.499 -8.108 1.00 0.00 O ATOM 341 NE2 GLN A 23 -12.922 4.376 -8.272 1.00 0.00 N ATOM 0 H GLN A 23 -13.115 1.040 -5.760 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.640 2.752 -3.874 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -14.870 2.389 -6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.036 3.257 -5.934 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -14.611 5.074 -5.575 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.156 4.111 -5.738 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -12.241 3.751 -7.840 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -12.771 4.716 -9.222 1.00 0.00 H new ATOM 350 N GLY A 24 -16.622 1.196 -3.904 1.00 0.00 N ATOM 351 CA GLY A 24 -17.653 0.207 -3.613 1.00 0.00 C ATOM 352 C GLY A 24 -17.901 0.151 -2.112 1.00 0.00 C ATOM 353 O GLY A 24 -17.785 1.168 -1.426 1.00 0.00 O ATOM 0 H GLY A 24 -16.836 2.113 -3.513 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.575 0.464 -4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.344 -0.773 -3.977 1.00 0.00 H new ATOM 357 N THR A 25 -18.339 -0.994 -1.591 1.00 0.00 N ATOM 358 CA THR A 25 -18.583 -1.129 -0.161 1.00 0.00 C ATOM 359 C THR A 25 -17.245 -1.064 0.594 1.00 0.00 C ATOM 360 O THR A 25 -16.186 -1.346 0.024 1.00 0.00 O ATOM 361 CB THR A 25 -19.352 -2.432 0.118 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.731 -3.529 -0.517 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.793 -2.355 -0.394 1.00 0.00 C ATOM 0 H THR A 25 -18.530 -1.835 -2.136 1.00 0.00 H new ATOM 0 HA THR A 25 -19.204 -0.307 0.196 1.00 0.00 H new ATOM 0 HB THR A 25 -19.351 -2.566 1.200 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.236 -4.347 -0.325 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.306 -3.293 -0.180 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.312 -1.536 0.103 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.788 -2.182 -1.470 1.00 0.00 H new ATOM 371 N PHE A 26 -17.303 -0.742 1.892 1.00 0.00 N ATOM 372 CA PHE A 26 -16.136 -0.628 2.765 1.00 0.00 C ATOM 373 C PHE A 26 -15.305 -1.910 2.696 1.00 0.00 C ATOM 374 O PHE A 26 -14.099 -1.868 2.463 1.00 0.00 O ATOM 375 CB PHE A 26 -16.596 -0.342 4.211 1.00 0.00 C ATOM 376 CG PHE A 26 -15.478 -0.002 5.189 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.538 -0.974 5.591 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.360 1.308 5.692 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.448 -0.615 6.401 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.277 1.664 6.515 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.302 0.707 6.848 1.00 0.00 C ATOM 0 H PHE A 26 -18.183 -0.550 2.371 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.510 0.200 2.432 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.306 0.485 4.193 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.132 -1.215 4.585 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.657 -2.000 5.274 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -16.108 2.046 5.443 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -12.718 -1.360 6.681 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.194 2.673 6.892 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.446 0.988 7.444 1.00 0.00 H new ATOM 391 N GLU A 27 -15.972 -3.050 2.890 1.00 0.00 N ATOM 392 CA GLU A 27 -15.394 -4.387 2.885 1.00 0.00 C ATOM 393 C GLU A 27 -14.598 -4.653 1.602 1.00 0.00 C ATOM 394 O GLU A 27 -13.427 -5.040 1.663 1.00 0.00 O ATOM 395 CB GLU A 27 -16.525 -5.427 2.982 1.00 0.00 C ATOM 396 CG GLU A 27 -17.441 -5.322 4.215 1.00 0.00 C ATOM 397 CD GLU A 27 -18.645 -6.275 4.130 1.00 0.00 C ATOM 398 OE1 GLU A 27 -18.824 -6.994 3.122 1.00 0.00 O ATOM 399 OE2 GLU A 27 -19.503 -6.284 5.044 1.00 0.00 O ATOM 0 H GLU A 27 -16.977 -3.062 3.063 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.717 -4.463 3.736 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -17.143 -5.345 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -16.078 -6.421 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -16.865 -5.547 5.113 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -17.798 -4.297 4.313 1.00 0.00 H new ATOM 406 N GLN A 28 -15.262 -4.460 0.458 1.00 0.00 N ATOM 407 CA GLN A 28 -14.740 -4.668 -0.878 1.00 0.00 C ATOM 408 C GLN A 28 -13.512 -3.804 -1.125 1.00 0.00 C ATOM 409 O GLN A 28 -12.431 -4.351 -1.314 1.00 0.00 O ATOM 410 CB GLN A 28 -15.858 -4.392 -1.900 1.00 0.00 C ATOM 411 CG GLN A 28 -15.540 -4.855 -3.332 1.00 0.00 C ATOM 412 CD GLN A 28 -15.744 -6.359 -3.524 1.00 0.00 C ATOM 413 OE1 GLN A 28 -14.811 -7.115 -3.782 1.00 0.00 O ATOM 414 NE2 GLN A 28 -16.969 -6.843 -3.417 1.00 0.00 N ATOM 0 H GLN A 28 -16.229 -4.137 0.449 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.416 -5.703 -0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.770 -4.887 -1.565 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.064 -3.322 -1.915 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -16.174 -4.314 -4.034 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -14.508 -4.599 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -17.747 -6.219 -3.203 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -17.137 -7.841 -3.549 1.00 0.00 H new ATOM 423 N ALA A 29 -13.669 -2.476 -1.100 1.00 0.00 N ATOM 424 CA ALA A 29 -12.586 -1.535 -1.348 1.00 0.00 C ATOM 425 C ALA A 29 -11.391 -1.748 -0.408 1.00 0.00 C ATOM 426 O ALA A 29 -10.243 -1.599 -0.830 1.00 0.00 O ATOM 427 CB ALA A 29 -13.138 -0.108 -1.277 1.00 0.00 C ATOM 0 H ALA A 29 -14.563 -2.026 -0.904 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.193 -1.712 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.333 0.603 -1.462 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.915 0.020 -2.031 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.560 0.070 -0.288 1.00 0.00 H new ATOM 433 N THR A 30 -11.635 -2.099 0.858 1.00 0.00 N ATOM 434 CA THR A 30 -10.557 -2.329 1.812 1.00 0.00 C ATOM 435 C THR A 30 -9.783 -3.593 1.415 1.00 0.00 C ATOM 436 O THR A 30 -8.554 -3.553 1.331 1.00 0.00 O ATOM 437 CB THR A 30 -11.125 -2.376 3.243 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.736 -1.145 3.563 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.062 -2.604 4.309 1.00 0.00 C ATOM 0 H THR A 30 -12.571 -2.229 1.242 1.00 0.00 H new ATOM 0 HA THR A 30 -9.843 -1.506 1.793 1.00 0.00 H new ATOM 0 HB THR A 30 -11.827 -3.210 3.245 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.654 -1.137 3.220 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.532 -2.626 5.292 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.560 -3.554 4.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.332 -1.795 4.274 1.00 0.00 H new ATOM 447 N SER A 31 -10.478 -4.709 1.154 1.00 0.00 N ATOM 448 CA SER A 31 -9.810 -5.948 0.776 1.00 0.00 C ATOM 449 C SER A 31 -9.113 -5.799 -0.580 1.00 0.00 C ATOM 450 O SER A 31 -8.010 -6.313 -0.750 1.00 0.00 O ATOM 451 CB SER A 31 -10.811 -7.109 0.791 1.00 0.00 C ATOM 452 OG SER A 31 -10.134 -8.351 0.873 1.00 0.00 O ATOM 0 H SER A 31 -11.495 -4.773 1.199 1.00 0.00 H new ATOM 0 HA SER A 31 -9.032 -6.173 1.506 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.488 -7.001 1.638 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.422 -7.081 -0.111 1.00 0.00 H new ATOM 0 HG SER A 31 -10.789 -9.080 0.883 1.00 0.00 H new ATOM 458 N GLU A 32 -9.693 -5.040 -1.512 1.00 0.00 N ATOM 459 CA GLU A 32 -9.141 -4.804 -2.839 1.00 0.00 C ATOM 460 C GLU A 32 -7.771 -4.140 -2.746 1.00 0.00 C ATOM 461 O GLU A 32 -6.851 -4.511 -3.478 1.00 0.00 O ATOM 462 CB GLU A 32 -10.105 -3.930 -3.659 1.00 0.00 C ATOM 463 CG GLU A 32 -10.895 -4.746 -4.682 1.00 0.00 C ATOM 464 CD GLU A 32 -9.997 -5.107 -5.863 1.00 0.00 C ATOM 465 OE1 GLU A 32 -9.228 -6.086 -5.752 1.00 0.00 O ATOM 466 OE2 GLU A 32 -10.032 -4.387 -6.886 1.00 0.00 O ATOM 0 H GLU A 32 -10.581 -4.563 -1.357 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.018 -5.764 -3.340 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.798 -3.426 -2.985 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.540 -3.153 -4.174 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.281 -5.653 -4.217 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.756 -4.175 -5.030 1.00 0.00 H new ATOM 473 N ALA A 33 -7.620 -3.177 -1.833 1.00 0.00 N ATOM 474 CA ALA A 33 -6.362 -2.481 -1.636 1.00 0.00 C ATOM 475 C ALA A 33 -5.298 -3.447 -1.109 1.00 0.00 C ATOM 476 O ALA A 33 -4.144 -3.385 -1.543 1.00 0.00 O ATOM 477 CB ALA A 33 -6.577 -1.322 -0.668 1.00 0.00 C ATOM 0 H ALA A 33 -8.369 -2.864 -1.215 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.009 -2.085 -2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.635 -0.795 -0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.315 -0.634 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -6.935 -1.707 0.287 1.00 0.00 H new ATOM 483 N TYR A 34 -5.669 -4.365 -0.206 1.00 0.00 N ATOM 484 CA TYR A 34 -4.703 -5.320 0.329 1.00 0.00 C ATOM 485 C TYR A 34 -4.371 -6.363 -0.747 1.00 0.00 C ATOM 486 O TYR A 34 -3.220 -6.772 -0.880 1.00 0.00 O ATOM 487 CB TYR A 34 -5.328 -6.060 1.527 1.00 0.00 C ATOM 488 CG TYR A 34 -5.895 -5.241 2.679 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.292 -4.042 3.112 1.00 0.00 C ATOM 490 CD2 TYR A 34 -7.014 -5.740 3.375 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.805 -3.354 4.230 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.519 -5.068 4.500 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.911 -3.872 4.941 1.00 0.00 C ATOM 494 OH TYR A 34 -7.379 -3.250 6.060 1.00 0.00 O ATOM 0 H TYR A 34 -6.616 -4.462 0.161 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.804 -4.786 0.635 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.130 -6.690 1.144 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.568 -6.725 1.937 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.435 -3.650 2.585 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.489 -6.650 3.039 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.351 -2.426 4.545 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.373 -5.466 5.028 1.00 0.00 H new ATOM 0 HH TYR A 34 -8.145 -3.748 6.415 1.00 0.00 H new ATOM 504 N ALA A 35 -5.337 -6.697 -1.608 1.00 0.00 N ATOM 505 CA ALA A 35 -5.170 -7.657 -2.687 1.00 0.00 C ATOM 506 C ALA A 35 -4.274 -7.066 -3.779 1.00 0.00 C ATOM 507 O ALA A 35 -3.551 -7.805 -4.453 1.00 0.00 O ATOM 508 CB ALA A 35 -6.545 -8.036 -3.243 1.00 0.00 C ATOM 0 H ALA A 35 -6.274 -6.295 -1.568 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.687 -8.558 -2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.424 -8.756 -4.053 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.148 -8.479 -2.451 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.043 -7.144 -3.622 1.00 0.00 H new ATOM 514 N TYR A 36 -4.310 -5.744 -3.959 1.00 0.00 N ATOM 515 CA TYR A 36 -3.506 -5.031 -4.939 1.00 0.00 C ATOM 516 C TYR A 36 -2.055 -5.032 -4.461 1.00 0.00 C ATOM 517 O TYR A 36 -1.142 -5.298 -5.236 1.00 0.00 O ATOM 518 CB TYR A 36 -4.046 -3.610 -5.115 1.00 0.00 C ATOM 519 CG TYR A 36 -3.484 -2.874 -6.313 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.954 -3.184 -7.603 1.00 0.00 C ATOM 521 CD2 TYR A 36 -2.545 -1.841 -6.137 1.00 0.00 C ATOM 522 CE1 TYR A 36 -3.506 -2.453 -8.718 1.00 0.00 C ATOM 523 CE2 TYR A 36 -2.100 -1.101 -7.247 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.583 -1.397 -8.539 1.00 0.00 C ATOM 525 OH TYR A 36 -2.173 -0.641 -9.594 1.00 0.00 O ATOM 0 H TYR A 36 -4.914 -5.131 -3.412 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.555 -5.520 -5.912 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.131 -3.655 -5.207 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.826 -3.036 -4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.663 -3.988 -7.737 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.166 -1.617 -5.151 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.866 -2.697 -9.707 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.386 -0.303 -7.110 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.539 0.038 -9.283 1.00 0.00 H new ATOM 535 N ALA A 37 -1.823 -4.764 -3.172 1.00 0.00 N ATOM 536 CA ALA A 37 -0.472 -4.772 -2.638 1.00 0.00 C ATOM 537 C ALA A 37 0.135 -6.176 -2.793 1.00 0.00 C ATOM 538 O ALA A 37 1.322 -6.309 -3.092 1.00 0.00 O ATOM 539 CB ALA A 37 -0.498 -4.286 -1.193 1.00 0.00 C ATOM 0 H ALA A 37 -2.550 -4.542 -2.491 1.00 0.00 H new ATOM 0 HA ALA A 37 0.169 -4.088 -3.194 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.514 -4.291 -0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -0.898 -3.273 -1.157 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.129 -4.947 -0.598 1.00 0.00 H new ATOM 545 N ASP A 38 -0.674 -7.234 -2.660 1.00 0.00 N ATOM 546 CA ASP A 38 -0.197 -8.609 -2.812 1.00 0.00 C ATOM 547 C ASP A 38 0.187 -8.911 -4.267 1.00 0.00 C ATOM 548 O ASP A 38 1.189 -9.588 -4.507 1.00 0.00 O ATOM 549 CB ASP A 38 -1.199 -9.629 -2.254 1.00 0.00 C ATOM 550 CG ASP A 38 -0.515 -10.460 -1.171 1.00 0.00 C ATOM 551 OD1 ASP A 38 0.501 -11.125 -1.452 1.00 0.00 O ATOM 552 OD2 ASP A 38 -0.897 -10.344 0.014 1.00 0.00 O ATOM 0 H ASP A 38 -1.669 -7.160 -2.446 1.00 0.00 H new ATOM 0 HA ASP A 38 0.709 -8.706 -2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.068 -9.116 -1.842 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.561 -10.277 -3.053 1.00 0.00 H new ATOM 557 N THR A 39 -0.528 -8.355 -5.258 1.00 0.00 N ATOM 558 CA THR A 39 -0.201 -8.577 -6.672 1.00 0.00 C ATOM 559 C THR A 39 1.129 -7.871 -7.034 1.00 0.00 C ATOM 560 O THR A 39 1.700 -8.107 -8.101 1.00 0.00 O ATOM 561 CB THR A 39 -1.420 -8.258 -7.582 1.00 0.00 C ATOM 562 OG1 THR A 39 -1.457 -9.112 -8.709 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.570 -6.826 -8.108 1.00 0.00 C ATOM 0 H THR A 39 -1.335 -7.750 -5.105 1.00 0.00 H new ATOM 0 HA THR A 39 -0.008 -9.633 -6.859 1.00 0.00 H new ATOM 0 HB THR A 39 -2.246 -8.415 -6.888 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.235 -8.890 -9.262 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.465 -6.758 -8.727 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.656 -6.137 -7.268 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.696 -6.564 -8.704 1.00 0.00 H new ATOM 571 N LEU A 40 1.680 -7.041 -6.140 1.00 0.00 N ATOM 572 CA LEU A 40 2.934 -6.308 -6.310 1.00 0.00 C ATOM 573 C LEU A 40 4.057 -6.919 -5.447 1.00 0.00 C ATOM 574 O LEU A 40 5.233 -6.622 -5.675 1.00 0.00 O ATOM 575 CB LEU A 40 2.699 -4.834 -5.909 1.00 0.00 C ATOM 576 CG LEU A 40 1.706 -4.059 -6.805 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.183 -2.814 -6.079 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.366 -3.621 -8.115 1.00 0.00 C ATOM 0 H LEU A 40 1.241 -6.856 -5.238 1.00 0.00 H new ATOM 0 HA LEU A 40 3.248 -6.371 -7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.334 -4.807 -4.882 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.657 -4.314 -5.921 1.00 0.00 H new ATOM 0 HG LEU A 40 0.879 -4.733 -7.028 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.486 -2.282 -6.726 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.673 -3.114 -5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.019 -2.160 -5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.642 -3.079 -8.723 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.214 -2.973 -7.896 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.712 -4.500 -8.660 1.00 0.00 H new ATOM 590 N LYS A 41 3.733 -7.793 -4.486 1.00 0.00 N ATOM 591 CA LYS A 41 4.660 -8.437 -3.552 1.00 0.00 C ATOM 592 C LYS A 41 5.768 -9.276 -4.185 1.00 0.00 C ATOM 593 O LYS A 41 6.844 -9.361 -3.587 1.00 0.00 O ATOM 594 CB LYS A 41 3.824 -9.283 -2.569 1.00 0.00 C ATOM 595 CG LYS A 41 4.608 -9.947 -1.419 1.00 0.00 C ATOM 596 CD LYS A 41 3.718 -10.829 -0.535 1.00 0.00 C ATOM 597 CE LYS A 41 2.767 -9.974 0.306 1.00 0.00 C ATOM 598 NZ LYS A 41 1.756 -10.788 1.000 1.00 0.00 N ATOM 0 H LYS A 41 2.767 -8.084 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 41 5.205 -7.638 -3.048 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.052 -8.646 -2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.314 -10.063 -3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.415 -10.551 -1.835 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.072 -9.174 -0.806 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.143 -11.514 -1.159 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.340 -11.440 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.342 -9.408 1.039 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.268 -9.248 -0.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.113 -10.165 1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.212 -11.335 0.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.228 -11.440 1.659 1.00 0.00 H new ATOM 612 N GLN A 42 5.575 -9.858 -5.373 1.00 0.00 N ATOM 613 CA GLN A 42 6.619 -10.690 -5.965 1.00 0.00 C ATOM 614 C GLN A 42 7.941 -9.946 -6.198 1.00 0.00 C ATOM 615 O GLN A 42 8.994 -10.508 -5.892 1.00 0.00 O ATOM 616 CB GLN A 42 6.109 -11.380 -7.241 1.00 0.00 C ATOM 617 CG GLN A 42 7.082 -12.447 -7.764 1.00 0.00 C ATOM 618 CD GLN A 42 6.458 -13.304 -8.863 1.00 0.00 C ATOM 619 OE1 GLN A 42 5.795 -14.309 -8.594 1.00 0.00 O ATOM 620 NE2 GLN A 42 6.675 -12.968 -10.121 1.00 0.00 N ATOM 0 H GLN A 42 4.725 -9.770 -5.930 1.00 0.00 H new ATOM 0 HA GLN A 42 6.855 -11.461 -5.231 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.143 -11.842 -7.038 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.947 -10.630 -8.015 1.00 0.00 H new ATOM 0 HG2 GLN A 42 7.979 -11.962 -8.149 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.395 -13.087 -6.939 1.00 0.00 H new ATOM 0 HE21 GLN A 42 7.224 -12.136 -10.339 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.294 -13.540 -10.875 1.00 0.00 H new ATOM 629 N ASP A 43 7.909 -8.696 -6.679 1.00 0.00 N ATOM 630 CA ASP A 43 9.136 -7.935 -6.954 1.00 0.00 C ATOM 631 C ASP A 43 9.404 -6.837 -5.927 1.00 0.00 C ATOM 632 O ASP A 43 10.547 -6.397 -5.781 1.00 0.00 O ATOM 633 CB ASP A 43 9.040 -7.259 -8.330 1.00 0.00 C ATOM 634 CG ASP A 43 9.053 -8.202 -9.531 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.703 -9.267 -9.505 1.00 0.00 O ATOM 636 OD2 ASP A 43 8.364 -7.867 -10.527 1.00 0.00 O ATOM 0 H ASP A 43 7.048 -8.190 -6.886 1.00 0.00 H new ATOM 0 HA ASP A 43 9.950 -8.658 -6.913 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.123 -6.671 -8.363 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.871 -6.560 -8.430 1.00 0.00 H new ATOM 641 N ASN A 44 8.367 -6.372 -5.219 1.00 0.00 N ATOM 642 CA ASN A 44 8.511 -5.308 -4.223 1.00 0.00 C ATOM 643 C ASN A 44 8.728 -5.843 -2.815 1.00 0.00 C ATOM 644 O ASN A 44 9.262 -5.113 -1.979 1.00 0.00 O ATOM 645 CB ASN A 44 7.266 -4.412 -4.194 1.00 0.00 C ATOM 646 CG ASN A 44 7.097 -3.624 -5.477 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.654 -2.544 -5.628 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.325 -4.134 -6.419 1.00 0.00 N ATOM 0 H ASN A 44 7.414 -6.720 -5.320 1.00 0.00 H new ATOM 0 HA ASN A 44 9.391 -4.741 -4.526 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.382 -5.027 -4.029 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.336 -3.722 -3.353 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.184 -3.627 -7.293 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.870 -5.035 -6.273 1.00 0.00 H new ATOM 655 N GLY A 45 8.356 -7.097 -2.556 1.00 0.00 N ATOM 656 CA GLY A 45 8.477 -7.725 -1.256 1.00 0.00 C ATOM 657 C GLY A 45 7.254 -7.419 -0.404 1.00 0.00 C ATOM 658 O GLY A 45 6.234 -6.933 -0.907 1.00 0.00 O ATOM 0 H GLY A 45 7.954 -7.711 -3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.585 -8.803 -1.374 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.376 -7.368 -0.754 1.00 0.00 H new ATOM 662 N GLU A 46 7.326 -7.769 0.879 1.00 0.00 N ATOM 663 CA GLU A 46 6.223 -7.540 1.800 1.00 0.00 C ATOM 664 C GLU A 46 5.981 -6.051 2.024 1.00 0.00 C ATOM 665 O GLU A 46 6.777 -5.188 1.647 1.00 0.00 O ATOM 666 CB GLU A 46 6.451 -8.260 3.132 1.00 0.00 C ATOM 667 CG GLU A 46 6.302 -9.773 2.961 1.00 0.00 C ATOM 668 CD GLU A 46 5.975 -10.435 4.297 1.00 0.00 C ATOM 669 OE1 GLU A 46 4.777 -10.429 4.668 1.00 0.00 O ATOM 670 OE2 GLU A 46 6.917 -10.940 4.954 1.00 0.00 O ATOM 0 H GLU A 46 8.141 -8.213 1.302 1.00 0.00 H new ATOM 0 HA GLU A 46 5.327 -7.958 1.340 1.00 0.00 H new ATOM 0 HB2 GLU A 46 7.446 -8.028 3.511 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.736 -7.901 3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.513 -9.987 2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.224 -10.191 2.558 1.00 0.00 H new ATOM 677 N TRP A 47 4.862 -5.757 2.673 1.00 0.00 N ATOM 678 CA TRP A 47 4.396 -4.425 2.985 1.00 0.00 C ATOM 679 C TRP A 47 3.556 -4.465 4.256 1.00 0.00 C ATOM 680 O TRP A 47 3.245 -5.535 4.790 1.00 0.00 O ATOM 681 CB TRP A 47 3.534 -3.963 1.789 1.00 0.00 C ATOM 682 CG TRP A 47 2.530 -4.972 1.301 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.759 -5.901 0.342 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.168 -5.211 1.769 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.647 -6.706 0.203 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.657 -6.361 1.098 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.308 -4.567 2.685 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.619 -6.877 1.363 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -0.990 -5.054 2.931 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.440 -6.222 2.293 1.00 0.00 C ATOM 0 H TRP A 47 4.228 -6.482 3.010 1.00 0.00 H new ATOM 0 HA TRP A 47 5.227 -3.739 3.150 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.004 -3.053 2.072 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.196 -3.702 0.963 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.672 -5.997 -0.227 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.567 -7.462 -0.477 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.652 -3.686 3.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.965 -7.767 0.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.642 -4.528 3.613 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.420 -6.616 2.519 1.00 0.00 H new ATOM 701 N THR A 48 3.179 -3.287 4.729 1.00 0.00 N ATOM 702 CA THR A 48 2.338 -3.067 5.893 1.00 0.00 C ATOM 703 C THR A 48 1.276 -2.056 5.466 1.00 0.00 C ATOM 704 O THR A 48 1.394 -1.455 4.390 1.00 0.00 O ATOM 705 CB THR A 48 3.154 -2.616 7.111 1.00 0.00 C ATOM 706 OG1 THR A 48 4.028 -1.554 6.780 1.00 0.00 O ATOM 707 CG2 THR A 48 3.934 -3.791 7.703 1.00 0.00 C ATOM 0 H THR A 48 3.467 -2.414 4.287 1.00 0.00 H new ATOM 0 HA THR A 48 1.861 -3.990 6.222 1.00 0.00 H new ATOM 0 HB THR A 48 2.455 -2.250 7.863 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.534 -1.286 7.576 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.506 -3.450 8.566 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.238 -4.570 8.014 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.615 -4.191 6.952 1.00 0.00 H new ATOM 715 N VAL A 49 0.227 -1.873 6.268 1.00 0.00 N ATOM 716 CA VAL A 49 -0.834 -0.942 5.930 1.00 0.00 C ATOM 717 C VAL A 49 -1.422 -0.285 7.173 1.00 0.00 C ATOM 718 O VAL A 49 -1.736 -0.960 8.153 1.00 0.00 O ATOM 719 CB VAL A 49 -1.890 -1.650 5.056 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.560 -2.854 5.741 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.959 -0.661 4.570 1.00 0.00 C ATOM 0 H VAL A 49 0.095 -2.360 7.155 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.419 -0.124 5.341 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.340 -2.044 4.201 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.289 -3.298 5.064 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.803 -3.595 5.996 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.063 -2.522 6.649 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.690 -1.188 3.956 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.460 -0.216 5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.487 0.124 3.979 1.00 0.00 H new ATOM 731 N ASP A 50 -1.569 1.035 7.122 1.00 0.00 N ATOM 732 CA ASP A 50 -2.142 1.860 8.178 1.00 0.00 C ATOM 733 C ASP A 50 -3.532 2.268 7.699 1.00 0.00 C ATOM 734 O ASP A 50 -3.719 2.541 6.507 1.00 0.00 O ATOM 735 CB ASP A 50 -1.272 3.097 8.461 1.00 0.00 C ATOM 736 CG ASP A 50 -0.854 3.142 9.926 1.00 0.00 C ATOM 737 OD1 ASP A 50 -1.725 3.302 10.805 1.00 0.00 O ATOM 738 OD2 ASP A 50 0.355 2.960 10.210 1.00 0.00 O ATOM 0 H ASP A 50 -1.280 1.581 6.310 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.194 1.306 9.115 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.386 3.077 7.826 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.825 4.002 8.208 1.00 0.00 H new ATOM 743 N VAL A 51 -4.501 2.295 8.610 1.00 0.00 N ATOM 744 CA VAL A 51 -5.891 2.651 8.350 1.00 0.00 C ATOM 745 C VAL A 51 -6.102 4.067 8.893 1.00 0.00 C ATOM 746 O VAL A 51 -6.010 4.281 10.103 1.00 0.00 O ATOM 747 CB VAL A 51 -6.819 1.543 8.912 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.586 1.189 10.390 1.00 0.00 C ATOM 749 CG2 VAL A 51 -8.302 1.860 8.693 1.00 0.00 C ATOM 0 H VAL A 51 -4.332 2.060 9.588 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.148 2.691 7.291 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.542 0.663 8.332 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.282 0.406 10.691 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.563 0.837 10.523 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.748 2.074 11.006 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.911 1.055 9.104 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.552 2.795 9.194 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.500 1.956 7.625 1.00 0.00 H new ATOM 759 N ALA A 52 -6.328 5.046 8.016 1.00 0.00 N ATOM 760 CA ALA A 52 -6.533 6.447 8.362 1.00 0.00 C ATOM 761 C ALA A 52 -7.853 6.970 7.787 1.00 0.00 C ATOM 762 O ALA A 52 -8.532 6.282 7.020 1.00 0.00 O ATOM 763 CB ALA A 52 -5.318 7.267 7.902 1.00 0.00 C ATOM 0 H ALA A 52 -6.374 4.876 7.011 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.616 6.549 9.444 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.468 8.316 8.159 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.420 6.897 8.397 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.202 7.171 6.822 1.00 0.00 H new ATOM 769 N ASP A 53 -8.195 8.210 8.152 1.00 0.00 N ATOM 770 CA ASP A 53 -9.414 8.930 7.768 1.00 0.00 C ATOM 771 C ASP A 53 -10.628 8.019 7.919 1.00 0.00 C ATOM 772 O ASP A 53 -11.325 7.734 6.955 1.00 0.00 O ATOM 773 CB ASP A 53 -9.334 9.595 6.380 1.00 0.00 C ATOM 774 CG ASP A 53 -10.378 10.718 6.263 1.00 0.00 C ATOM 775 OD1 ASP A 53 -10.151 11.795 6.870 1.00 0.00 O ATOM 776 OD2 ASP A 53 -11.418 10.579 5.583 1.00 0.00 O ATOM 0 H ASP A 53 -7.595 8.770 8.758 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.525 9.768 8.457 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.335 10.001 6.221 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.503 8.850 5.602 1.00 0.00 H new ATOM 781 N GLN A 54 -10.835 7.493 9.131 1.00 0.00 N ATOM 782 CA GLN A 54 -11.941 6.603 9.503 1.00 0.00 C ATOM 783 C GLN A 54 -12.057 5.299 8.692 1.00 0.00 C ATOM 784 O GLN A 54 -12.944 4.488 8.976 1.00 0.00 O ATOM 785 CB GLN A 54 -13.266 7.387 9.462 1.00 0.00 C ATOM 786 CG GLN A 54 -13.272 8.555 10.458 1.00 0.00 C ATOM 787 CD GLN A 54 -13.233 8.139 11.929 1.00 0.00 C ATOM 788 OE1 GLN A 54 -12.702 8.867 12.766 1.00 0.00 O ATOM 789 NE2 GLN A 54 -13.811 7.007 12.293 1.00 0.00 N ATOM 0 H GLN A 54 -10.209 7.684 9.914 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.713 6.266 10.514 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.431 7.769 8.454 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -14.093 6.714 9.687 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.414 9.195 10.252 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -14.165 9.156 10.288 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -14.249 6.410 11.592 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -13.819 6.731 13.275 1.00 0.00 H new ATOM 798 N GLY A 55 -11.156 5.043 7.744 1.00 0.00 N ATOM 799 CA GLY A 55 -11.160 3.869 6.892 1.00 0.00 C ATOM 800 C GLY A 55 -11.204 4.236 5.408 1.00 0.00 C ATOM 801 O GLY A 55 -11.493 3.352 4.594 1.00 0.00 O ATOM 0 H GLY A 55 -10.379 5.673 7.547 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -10.269 3.274 7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -12.021 3.247 7.137 1.00 0.00 H new ATOM 805 N TYR A 56 -10.945 5.497 5.038 1.00 0.00 N ATOM 806 CA TYR A 56 -10.948 5.964 3.653 1.00 0.00 C ATOM 807 C TYR A 56 -9.543 6.276 3.136 1.00 0.00 C ATOM 808 O TYR A 56 -9.388 6.481 1.934 1.00 0.00 O ATOM 809 CB TYR A 56 -11.850 7.199 3.492 1.00 0.00 C ATOM 810 CG TYR A 56 -13.240 7.054 4.080 1.00 0.00 C ATOM 811 CD1 TYR A 56 -14.103 6.042 3.625 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.659 7.912 5.111 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.342 5.832 4.258 1.00 0.00 C ATOM 814 CE2 TYR A 56 -14.900 7.732 5.734 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.736 6.675 5.322 1.00 0.00 C ATOM 816 OH TYR A 56 -16.935 6.517 5.937 1.00 0.00 O ATOM 0 H TYR A 56 -10.724 6.232 5.709 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.346 5.146 3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.360 8.052 3.961 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.942 7.428 2.430 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.814 5.424 2.788 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -13.016 8.720 5.427 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.989 5.031 3.932 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.214 8.398 6.524 1.00 0.00 H new ATOM 0 HH TYR A 56 -17.030 7.188 6.645 1.00 0.00 H new ATOM 826 N THR A 57 -8.506 6.273 3.975 1.00 0.00 N ATOM 827 CA THR A 57 -7.144 6.554 3.545 1.00 0.00 C ATOM 828 C THR A 57 -6.265 5.397 4.001 1.00 0.00 C ATOM 829 O THR A 57 -5.997 5.231 5.189 1.00 0.00 O ATOM 830 CB THR A 57 -6.673 7.925 4.057 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.553 8.951 3.637 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.275 8.251 3.521 1.00 0.00 C ATOM 0 H THR A 57 -8.592 6.075 4.972 1.00 0.00 H new ATOM 0 HA THR A 57 -7.083 6.625 2.459 1.00 0.00 H new ATOM 0 HB THR A 57 -6.656 7.874 5.146 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.235 9.814 3.976 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.960 9.225 3.895 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.571 7.489 3.855 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.299 8.271 2.431 1.00 0.00 H new ATOM 840 N LEU A 58 -5.903 4.512 3.072 1.00 0.00 N ATOM 841 CA LEU A 58 -5.042 3.374 3.369 1.00 0.00 C ATOM 842 C LEU A 58 -3.630 3.824 3.051 1.00 0.00 C ATOM 843 O LEU A 58 -3.384 4.408 1.994 1.00 0.00 O ATOM 844 CB LEU A 58 -5.431 2.111 2.583 1.00 0.00 C ATOM 845 CG LEU A 58 -6.702 1.434 3.123 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.102 0.281 2.208 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.533 0.875 4.539 1.00 0.00 C ATOM 0 H LEU A 58 -6.198 4.566 2.097 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.141 3.084 4.415 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.583 2.374 1.536 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.605 1.400 2.617 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.469 2.208 3.153 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.003 -0.195 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.295 0.662 1.205 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.294 -0.449 2.169 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.465 0.411 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.737 0.131 4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.277 1.685 5.222 1.00 0.00 H new ATOM 859 N ASN A 59 -2.708 3.584 3.973 1.00 0.00 N ATOM 860 CA ASN A 59 -1.310 3.956 3.832 1.00 0.00 C ATOM 861 C ASN A 59 -0.510 2.675 3.752 1.00 0.00 C ATOM 862 O ASN A 59 -0.255 2.061 4.783 1.00 0.00 O ATOM 863 CB ASN A 59 -0.882 4.843 5.004 1.00 0.00 C ATOM 864 CG ASN A 59 -1.401 6.258 4.832 1.00 0.00 C ATOM 865 OD1 ASN A 59 -1.221 6.864 3.781 1.00 0.00 O ATOM 866 ND2 ASN A 59 -2.041 6.815 5.843 1.00 0.00 N ATOM 0 H ASN A 59 -2.916 3.117 4.855 1.00 0.00 H new ATOM 0 HA ASN A 59 -1.139 4.540 2.928 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -1.258 4.425 5.938 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.206 4.857 5.076 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.397 7.767 5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.180 6.293 6.708 1.00 0.00 H new ATOM 873 N ILE A 60 -0.207 2.217 2.538 1.00 0.00 N ATOM 874 CA ILE A 60 0.543 0.996 2.275 1.00 0.00 C ATOM 875 C ILE A 60 1.998 1.401 2.036 1.00 0.00 C ATOM 876 O ILE A 60 2.278 2.308 1.241 1.00 0.00 O ATOM 877 CB ILE A 60 -0.077 0.217 1.087 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.562 -0.129 1.365 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.720 -1.075 0.818 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.355 -0.609 0.146 1.00 0.00 C ATOM 0 H ILE A 60 -0.487 2.703 1.686 1.00 0.00 H new ATOM 0 HA ILE A 60 0.501 0.311 3.122 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.030 0.856 0.205 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.602 -0.902 2.132 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.054 0.753 1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.272 -1.611 -0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.752 -0.822 0.577 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.699 -1.707 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.381 -0.826 0.442 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.354 0.169 -0.618 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.895 -1.512 -0.255 1.00 0.00 H new ATOM 892 N GLN A 61 2.930 0.746 2.724 1.00 0.00 N ATOM 893 CA GLN A 61 4.359 1.008 2.621 1.00 0.00 C ATOM 894 C GLN A 61 5.046 -0.347 2.428 1.00 0.00 C ATOM 895 O GLN A 61 4.787 -1.272 3.197 1.00 0.00 O ATOM 896 CB GLN A 61 4.812 1.776 3.881 1.00 0.00 C ATOM 897 CG GLN A 61 5.999 2.727 3.658 1.00 0.00 C ATOM 898 CD GLN A 61 7.285 1.979 3.345 1.00 0.00 C ATOM 899 OE1 GLN A 61 7.921 1.444 4.243 1.00 0.00 O ATOM 900 NE2 GLN A 61 7.677 1.874 2.089 1.00 0.00 N ATOM 0 H GLN A 61 2.705 0.001 3.384 1.00 0.00 H new ATOM 0 HA GLN A 61 4.625 1.640 1.773 1.00 0.00 H new ATOM 0 HB2 GLN A 61 3.969 2.352 4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.081 1.055 4.653 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.768 3.407 2.838 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.144 3.339 4.548 1.00 0.00 H new ATOM 0 HE21 GLN A 61 7.140 2.324 1.348 1.00 0.00 H new ATOM 0 HE22 GLN A 61 8.517 1.343 1.860 1.00 0.00 H new ATOM 909 N PHE A 62 5.839 -0.496 1.364 1.00 0.00 N ATOM 910 CA PHE A 62 6.557 -1.733 1.064 1.00 0.00 C ATOM 911 C PHE A 62 7.863 -1.789 1.849 1.00 0.00 C ATOM 912 O PHE A 62 8.653 -0.838 1.828 1.00 0.00 O ATOM 913 CB PHE A 62 6.809 -1.883 -0.440 1.00 0.00 C ATOM 914 CG PHE A 62 5.551 -2.200 -1.228 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.668 -1.171 -1.609 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.233 -3.536 -1.542 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.484 -1.475 -2.301 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.049 -3.839 -2.238 1.00 0.00 C ATOM 919 CZ PHE A 62 3.171 -2.809 -2.613 1.00 0.00 C ATOM 0 H PHE A 62 6.001 0.245 0.682 1.00 0.00 H new ATOM 0 HA PHE A 62 5.933 -2.572 1.372 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.247 -0.961 -0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.541 -2.674 -0.602 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.902 -0.145 -1.368 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.902 -4.331 -1.247 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.813 -0.682 -2.594 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.815 -4.864 -2.484 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.257 -3.042 -3.140 1.00 0.00 H new ATOM 929 N ALA A 63 8.057 -2.897 2.562 1.00 0.00 N ATOM 930 CA ALA A 63 9.223 -3.189 3.372 1.00 0.00 C ATOM 931 C ALA A 63 10.379 -3.560 2.448 1.00 0.00 C ATOM 932 O ALA A 63 11.409 -2.886 2.454 1.00 0.00 O ATOM 933 CB ALA A 63 8.902 -4.334 4.334 1.00 0.00 C ATOM 0 H ALA A 63 7.367 -3.648 2.587 1.00 0.00 H new ATOM 0 HA ALA A 63 9.506 -2.318 3.962 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.779 -4.554 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.074 -4.044 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.624 -5.221 3.764 1.00 0.00 H new ATOM 939 N GLY A 64 10.205 -4.605 1.640 1.00 0.00 N ATOM 940 CA GLY A 64 11.218 -5.056 0.706 1.00 0.00 C ATOM 941 C GLY A 64 11.282 -6.567 0.567 1.00 0.00 C ATOM 942 O GLY A 64 10.709 -7.301 1.378 1.00 0.00 O ATOM 0 H GLY A 64 9.350 -5.161 1.620 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.021 -4.617 -0.272 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.191 -4.687 1.031 1.00 0.00 H new