USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 23 MET CE :methyl -172:sc= 0 (180deg=-0.0681) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 27 GLN : amide:sc= -0.702 K(o=-0.7,f=-0.024) USER MOD Single : A 32 THR OG1 : rot -70:sc= 1.17 USER MOD Single : A 35 GLN : amide:sc= 0.634 K(o=0.63,f=-2.8!) USER MOD Single : A 38 SER OG : rot -76:sc= 0.266 USER MOD Single : A 41 HIS : no HD1:sc= -0.0653 X(o=-0.065,f=-0.047) USER MOD Single : A 45 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00109) USER MOD Single : A 47 SER OG : rot 149:sc= 0.49 USER MOD Single : A 48 ASN : amide:sc= -0.0648 X(o=-0.065,f=-0.5) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.303 X(o=-0.3,f=-0.039) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot -73:sc= 0.535 USER MOD Single : A 103 GLN : amide:sc= -0.853 K(o=-0.85,f=-0.13) USER MOD Single : A 109 SER OG : rot 77:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 18 N MET A 23 0.971 -2.578 -1.747 1.00 0.00 N ATOM 19 CA MET A 23 0.303 -3.544 -2.654 1.00 0.00 C ATOM 20 C MET A 23 -0.554 -2.866 -3.743 1.00 0.00 C ATOM 21 O MET A 23 -0.463 -3.254 -4.898 1.00 0.00 O ATOM 22 CB MET A 23 -0.561 -4.553 -1.841 1.00 0.00 C ATOM 23 CG MET A 23 -1.396 -5.535 -2.692 1.00 0.00 C ATOM 24 SD MET A 23 -2.377 -6.689 -1.707 1.00 0.00 S ATOM 25 CE MET A 23 -1.115 -7.772 -1.039 1.00 0.00 C ATOM 0 HA MET A 23 1.100 -4.079 -3.170 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.097 -5.129 -1.190 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.236 -3.992 -1.195 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.062 -4.966 -3.340 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.727 -6.101 -3.340 1.00 0.00 H new ATOM 0 HE1 MET A 23 -1.588 -8.612 -0.530 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.489 -8.145 -1.850 1.00 0.00 H new ATOM 0 HE3 MET A 23 -0.499 -7.219 -0.330 1.00 0.00 H new ATOM 35 N LEU A 24 -1.377 -1.870 -3.370 1.00 0.00 N ATOM 36 CA LEU A 24 -2.291 -1.187 -4.323 1.00 0.00 C ATOM 37 C LEU A 24 -1.521 -0.436 -5.439 1.00 0.00 C ATOM 38 O LEU A 24 -1.951 -0.447 -6.606 1.00 0.00 O ATOM 39 CB LEU A 24 -3.296 -0.237 -3.593 1.00 0.00 C ATOM 40 CG LEU A 24 -2.739 1.064 -2.917 1.00 0.00 C ATOM 41 CD1 LEU A 24 -3.882 2.023 -2.531 1.00 0.00 C ATOM 42 CD2 LEU A 24 -1.861 0.752 -1.682 1.00 0.00 C ATOM 0 H LEU A 24 -1.433 -1.515 -2.416 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.873 -1.973 -4.805 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.053 0.064 -4.317 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.803 -0.819 -2.824 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.105 1.554 -3.657 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.466 2.916 -2.065 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.437 2.306 -3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.553 1.526 -1.830 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.499 1.684 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.453 0.213 -0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.012 0.139 -1.985 1.00 0.00 H new ATOM 54 N LEU A 25 -0.364 0.178 -5.085 1.00 0.00 N ATOM 55 CA LEU A 25 0.500 0.870 -6.071 1.00 0.00 C ATOM 56 C LEU A 25 1.131 -0.151 -7.022 1.00 0.00 C ATOM 57 O LEU A 25 1.142 0.049 -8.234 1.00 0.00 O ATOM 58 CB LEU A 25 1.628 1.724 -5.403 1.00 0.00 C ATOM 59 CG LEU A 25 1.196 3.035 -4.647 1.00 0.00 C ATOM 60 CD1 LEU A 25 0.208 3.882 -5.472 1.00 0.00 C ATOM 61 CD2 LEU A 25 0.652 2.747 -3.240 1.00 0.00 C ATOM 0 H LEU A 25 -0.010 0.207 -4.129 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.143 1.557 -6.621 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.158 1.087 -4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.342 2.002 -6.178 1.00 0.00 H new ATOM 0 HG LEU A 25 2.103 3.627 -4.522 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.062 4.776 -4.910 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.675 4.172 -6.413 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.689 3.298 -5.677 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.368 3.684 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.221 2.098 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.422 2.254 -2.646 1.00 0.00 H new ATOM 73 N ASN A 26 1.623 -1.252 -6.434 1.00 0.00 N ATOM 74 CA ASN A 26 2.342 -2.316 -7.168 1.00 0.00 C ATOM 75 C ASN A 26 1.409 -3.033 -8.153 1.00 0.00 C ATOM 76 O ASN A 26 1.770 -3.238 -9.315 1.00 0.00 O ATOM 77 CB ASN A 26 2.944 -3.349 -6.180 1.00 0.00 C ATOM 78 CG ASN A 26 3.968 -2.757 -5.199 1.00 0.00 C ATOM 79 OD1 ASN A 26 4.667 -1.792 -5.514 1.00 0.00 O ATOM 80 ND2 ASN A 26 4.064 -3.337 -4.014 1.00 0.00 N ATOM 0 H ASN A 26 1.536 -1.434 -5.434 1.00 0.00 H new ATOM 0 HA ASN A 26 3.148 -1.843 -7.729 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.134 -3.806 -5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.422 -4.145 -6.750 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.732 -2.987 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.470 -4.134 -3.787 1.00 0.00 H new ATOM 87 N GLN A 27 0.216 -3.391 -7.648 1.00 0.00 N ATOM 88 CA GLN A 27 -0.836 -4.079 -8.408 1.00 0.00 C ATOM 89 C GLN A 27 -1.273 -3.243 -9.613 1.00 0.00 C ATOM 90 O GLN A 27 -1.197 -3.724 -10.745 1.00 0.00 O ATOM 91 CB GLN A 27 -2.061 -4.409 -7.490 1.00 0.00 C ATOM 92 CG GLN A 27 -2.057 -5.822 -6.862 1.00 0.00 C ATOM 93 CD GLN A 27 -2.253 -6.954 -7.886 1.00 0.00 C ATOM 94 OE1 GLN A 27 -1.720 -8.052 -7.717 1.00 0.00 O ATOM 95 NE2 GLN A 27 -3.052 -6.716 -8.928 1.00 0.00 N ATOM 0 H GLN A 27 -0.047 -3.205 -6.680 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.425 -5.019 -8.778 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.100 -3.673 -6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.974 -4.292 -8.075 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.112 -5.975 -6.340 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.848 -5.880 -6.114 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.480 -5.797 -9.043 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.235 -7.453 -9.609 1.00 0.00 H new ATOM 104 N LEU A 28 -1.710 -1.983 -9.348 1.00 0.00 N ATOM 105 CA LEU A 28 -2.175 -1.071 -10.404 1.00 0.00 C ATOM 106 C LEU A 28 -1.079 -0.864 -11.475 1.00 0.00 C ATOM 107 O LEU A 28 -1.349 -1.020 -12.659 1.00 0.00 O ATOM 108 CB LEU A 28 -2.583 0.291 -9.810 1.00 0.00 C ATOM 109 CG LEU A 28 -3.380 1.209 -10.780 1.00 0.00 C ATOM 110 CD1 LEU A 28 -4.793 0.662 -11.030 1.00 0.00 C ATOM 111 CD2 LEU A 28 -3.419 2.649 -10.288 1.00 0.00 C ATOM 0 H LEU A 28 -1.746 -1.585 -8.410 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.046 -1.527 -10.875 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.185 0.118 -8.918 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.683 0.817 -9.490 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.853 1.210 -11.734 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.325 1.326 -11.712 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.725 -0.333 -11.471 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.333 0.604 -10.085 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.985 3.259 -10.992 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.898 2.686 -9.310 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.402 3.034 -10.209 1.00 0.00 H new ATOM 123 N ARG A 29 0.162 -0.573 -11.016 1.00 0.00 N ATOM 124 CA ARG A 29 1.338 -0.352 -11.898 1.00 0.00 C ATOM 125 C ARG A 29 1.564 -1.543 -12.841 1.00 0.00 C ATOM 126 O ARG A 29 1.843 -1.363 -14.029 1.00 0.00 O ATOM 127 CB ARG A 29 2.612 -0.123 -11.030 1.00 0.00 C ATOM 128 CG ARG A 29 3.922 0.107 -11.821 1.00 0.00 C ATOM 129 CD ARG A 29 5.118 0.444 -10.918 1.00 0.00 C ATOM 130 NE ARG A 29 6.357 0.651 -11.699 1.00 0.00 N ATOM 131 CZ ARG A 29 7.599 0.300 -11.300 1.00 0.00 C ATOM 132 NH1 ARG A 29 7.797 -0.292 -10.134 1.00 0.00 N ATOM 133 NH2 ARG A 29 8.642 0.562 -12.068 1.00 0.00 N ATOM 0 H ARG A 29 0.378 -0.484 -10.023 1.00 0.00 H new ATOM 0 HA ARG A 29 1.141 0.530 -12.507 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.441 0.739 -10.385 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.748 -0.987 -10.379 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.152 -0.787 -12.400 1.00 0.00 H new ATOM 0 HG3 ARG A 29 3.772 0.918 -12.533 1.00 0.00 H new ATOM 0 HD2 ARG A 29 4.897 1.343 -10.343 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.271 -0.363 -10.202 1.00 0.00 H new ATOM 0 HE ARG A 29 6.266 1.095 -12.613 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.006 -0.490 -9.522 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.741 -0.551 -9.847 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.510 1.030 -12.964 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.579 0.296 -11.764 1.00 0.00 H new ATOM 147 N GLU A 30 1.413 -2.747 -12.279 1.00 0.00 N ATOM 148 CA GLU A 30 1.630 -4.019 -12.980 1.00 0.00 C ATOM 149 C GLU A 30 0.560 -4.201 -14.091 1.00 0.00 C ATOM 150 O GLU A 30 0.886 -4.563 -15.228 1.00 0.00 O ATOM 151 CB GLU A 30 1.593 -5.179 -11.920 1.00 0.00 C ATOM 152 CG GLU A 30 2.263 -6.519 -12.319 1.00 0.00 C ATOM 153 CD GLU A 30 1.497 -7.333 -13.377 1.00 0.00 C ATOM 154 OE1 GLU A 30 0.435 -7.896 -13.044 1.00 0.00 O ATOM 155 OE2 GLU A 30 1.940 -7.399 -14.539 1.00 0.00 O ATOM 0 H GLU A 30 1.131 -2.868 -11.306 1.00 0.00 H new ATOM 0 HA GLU A 30 2.602 -4.031 -13.473 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.070 -4.820 -11.008 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.550 -5.381 -11.676 1.00 0.00 H new ATOM 0 HG2 GLU A 30 3.264 -6.310 -12.696 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.380 -7.131 -11.425 1.00 0.00 H new ATOM 162 N ILE A 31 -0.711 -3.896 -13.755 1.00 0.00 N ATOM 163 CA ILE A 31 -1.874 -4.174 -14.633 1.00 0.00 C ATOM 164 C ILE A 31 -2.327 -2.945 -15.465 1.00 0.00 C ATOM 165 O ILE A 31 -3.324 -3.035 -16.198 1.00 0.00 O ATOM 166 CB ILE A 31 -3.067 -4.772 -13.790 1.00 0.00 C ATOM 167 CG1 ILE A 31 -3.597 -3.750 -12.736 1.00 0.00 C ATOM 168 CG2 ILE A 31 -2.639 -6.103 -13.117 1.00 0.00 C ATOM 169 CD1 ILE A 31 -4.603 -4.313 -11.742 1.00 0.00 C ATOM 0 H ILE A 31 -0.962 -3.452 -12.872 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.548 -4.916 -15.362 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.890 -4.981 -14.474 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.748 -3.349 -12.183 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.058 -2.914 -13.263 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.472 -6.503 -12.539 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -2.351 -6.822 -13.884 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.793 -5.920 -12.455 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.911 -3.528 -11.052 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.475 -4.687 -12.279 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.144 -5.128 -11.182 1.00 0.00 H new ATOM 181 N THR A 32 -1.613 -1.800 -15.347 1.00 0.00 N ATOM 182 CA THR A 32 -1.820 -0.616 -16.235 1.00 0.00 C ATOM 183 C THR A 32 -0.572 -0.380 -17.100 1.00 0.00 C ATOM 184 O THR A 32 -0.662 -0.203 -18.325 1.00 0.00 O ATOM 185 CB THR A 32 -2.150 0.690 -15.425 1.00 0.00 C ATOM 186 OG1 THR A 32 -1.079 1.007 -14.508 1.00 0.00 O ATOM 187 CG2 THR A 32 -3.474 0.554 -14.649 1.00 0.00 C ATOM 0 H THR A 32 -0.885 -1.665 -14.645 1.00 0.00 H new ATOM 0 HA THR A 32 -2.679 -0.839 -16.869 1.00 0.00 H new ATOM 0 HB THR A 32 -2.256 1.500 -16.146 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.063 0.348 -13.783 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.671 1.475 -14.101 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.288 0.368 -15.349 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.401 -0.277 -13.948 1.00 0.00 H new ATOM 195 N GLY A 33 0.588 -0.360 -16.433 1.00 0.00 N ATOM 196 CA GLY A 33 1.884 -0.140 -17.079 1.00 0.00 C ATOM 197 C GLY A 33 2.494 1.197 -16.681 1.00 0.00 C ATOM 198 O GLY A 33 3.670 1.454 -16.965 1.00 0.00 O ATOM 0 H GLY A 33 0.652 -0.497 -15.424 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.566 -0.946 -16.809 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.761 -0.176 -18.161 1.00 0.00 H new ATOM 202 N ILE A 34 1.687 2.044 -16.007 1.00 0.00 N ATOM 203 CA ILE A 34 2.104 3.386 -15.572 1.00 0.00 C ATOM 204 C ILE A 34 3.115 3.292 -14.416 1.00 0.00 C ATOM 205 O ILE A 34 2.823 2.733 -13.356 1.00 0.00 O ATOM 206 CB ILE A 34 0.853 4.249 -15.176 1.00 0.00 C ATOM 207 CG1 ILE A 34 -0.041 4.472 -16.440 1.00 0.00 C ATOM 208 CG2 ILE A 34 1.257 5.597 -14.514 1.00 0.00 C ATOM 209 CD1 ILE A 34 -1.350 5.171 -16.183 1.00 0.00 C ATOM 0 H ILE A 34 0.727 1.812 -15.751 1.00 0.00 H new ATOM 0 HA ILE A 34 2.601 3.884 -16.404 1.00 0.00 H new ATOM 0 HB ILE A 34 0.280 3.705 -14.425 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.526 5.052 -17.169 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.248 3.503 -16.895 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.359 6.160 -14.257 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.833 5.400 -13.610 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.862 6.177 -15.210 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.896 5.278 -17.121 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.944 4.585 -15.482 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.159 6.157 -15.760 1.00 0.00 H new ATOM 221 N GLN A 35 4.315 3.840 -14.663 1.00 0.00 N ATOM 222 CA GLN A 35 5.457 3.773 -13.742 1.00 0.00 C ATOM 223 C GLN A 35 5.422 4.913 -12.709 1.00 0.00 C ATOM 224 O GLN A 35 6.059 4.813 -11.660 1.00 0.00 O ATOM 225 CB GLN A 35 6.773 3.820 -14.567 1.00 0.00 C ATOM 226 CG GLN A 35 6.880 2.731 -15.661 1.00 0.00 C ATOM 227 CD GLN A 35 6.872 1.305 -15.106 1.00 0.00 C ATOM 228 OE1 GLN A 35 7.921 0.738 -14.802 1.00 0.00 O ATOM 229 NE2 GLN A 35 5.693 0.718 -14.951 1.00 0.00 N ATOM 0 H GLN A 35 4.521 4.350 -15.522 1.00 0.00 H new ATOM 0 HA GLN A 35 5.404 2.838 -13.185 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.858 4.800 -15.037 1.00 0.00 H new ATOM 0 HB3 GLN A 35 7.618 3.718 -13.886 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.050 2.845 -16.359 1.00 0.00 H new ATOM 0 HG3 GLN A 35 7.798 2.886 -16.229 1.00 0.00 H new ATOM 0 HE21 GLN A 35 4.839 1.212 -15.211 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.640 -0.227 -14.571 1.00 0.00 H new ATOM 238 N ASP A 36 4.684 5.990 -13.023 1.00 0.00 N ATOM 239 CA ASP A 36 4.574 7.174 -12.153 1.00 0.00 C ATOM 240 C ASP A 36 3.742 6.842 -10.894 1.00 0.00 C ATOM 241 O ASP A 36 2.534 6.593 -11.012 1.00 0.00 O ATOM 242 CB ASP A 36 3.923 8.348 -12.927 1.00 0.00 C ATOM 243 CG ASP A 36 3.892 9.663 -12.119 1.00 0.00 C ATOM 244 OD1 ASP A 36 4.921 10.364 -12.065 1.00 0.00 O ATOM 245 OD2 ASP A 36 2.843 10.011 -11.548 1.00 0.00 O ATOM 0 H ASP A 36 4.147 6.065 -13.887 1.00 0.00 H new ATOM 0 HA ASP A 36 5.576 7.470 -11.841 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.471 8.512 -13.855 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.905 8.074 -13.202 1.00 0.00 H new ATOM 250 N PRO A 37 4.365 6.867 -9.661 1.00 0.00 N ATOM 251 CA PRO A 37 3.683 6.451 -8.407 1.00 0.00 C ATOM 252 C PRO A 37 2.483 7.356 -8.035 1.00 0.00 C ATOM 253 O PRO A 37 1.508 6.876 -7.444 1.00 0.00 O ATOM 254 CB PRO A 37 4.807 6.519 -7.342 1.00 0.00 C ATOM 255 CG PRO A 37 5.776 7.524 -7.891 1.00 0.00 C ATOM 256 CD PRO A 37 5.760 7.323 -9.393 1.00 0.00 C ATOM 0 HA PRO A 37 3.237 5.461 -8.499 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.418 6.830 -6.372 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.280 5.547 -7.199 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.480 8.539 -7.628 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.775 7.368 -7.485 1.00 0.00 H new ATOM 0 HD2 PRO A 37 5.991 8.246 -9.925 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.494 6.581 -9.708 1.00 0.00 H new ATOM 264 N SER A 38 2.558 8.650 -8.412 1.00 0.00 N ATOM 265 CA SER A 38 1.502 9.631 -8.108 1.00 0.00 C ATOM 266 C SER A 38 0.238 9.309 -8.909 1.00 0.00 C ATOM 267 O SER A 38 -0.851 9.302 -8.358 1.00 0.00 O ATOM 268 CB SER A 38 1.987 11.071 -8.406 1.00 0.00 C ATOM 269 OG SER A 38 1.015 12.046 -8.056 1.00 0.00 O ATOM 0 H SER A 38 3.346 9.039 -8.931 1.00 0.00 H new ATOM 0 HA SER A 38 1.267 9.569 -7.046 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.908 11.264 -7.856 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.224 11.161 -9.466 1.00 0.00 H new ATOM 0 HG SER A 38 0.307 12.059 -8.733 1.00 0.00 H new ATOM 275 N PHE A 39 0.430 8.972 -10.196 1.00 0.00 N ATOM 276 CA PHE A 39 -0.656 8.643 -11.149 1.00 0.00 C ATOM 277 C PHE A 39 -1.459 7.425 -10.658 1.00 0.00 C ATOM 278 O PHE A 39 -2.677 7.329 -10.870 1.00 0.00 O ATOM 279 CB PHE A 39 -0.040 8.389 -12.566 1.00 0.00 C ATOM 280 CG PHE A 39 -0.765 9.095 -13.715 1.00 0.00 C ATOM 281 CD1 PHE A 39 -0.576 10.463 -13.950 1.00 0.00 C ATOM 282 CD2 PHE A 39 -1.645 8.409 -14.557 1.00 0.00 C ATOM 283 CE1 PHE A 39 -1.223 11.108 -14.997 1.00 0.00 C ATOM 284 CE2 PHE A 39 -2.289 9.055 -15.605 1.00 0.00 C ATOM 285 CZ PHE A 39 -2.082 10.404 -15.818 1.00 0.00 C ATOM 0 H PHE A 39 1.358 8.918 -10.615 1.00 0.00 H new ATOM 0 HA PHE A 39 -1.349 9.482 -11.215 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.001 8.713 -12.558 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.039 7.316 -12.760 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.084 11.026 -13.306 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.828 7.358 -14.390 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -1.054 12.161 -15.169 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.952 8.502 -16.254 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.592 10.908 -16.626 1.00 0.00 H new ATOM 295 N LEU A 40 -0.745 6.522 -9.965 1.00 0.00 N ATOM 296 CA LEU A 40 -1.319 5.312 -9.381 1.00 0.00 C ATOM 297 C LEU A 40 -2.224 5.664 -8.188 1.00 0.00 C ATOM 298 O LEU A 40 -3.371 5.189 -8.102 1.00 0.00 O ATOM 299 CB LEU A 40 -0.184 4.345 -8.967 1.00 0.00 C ATOM 300 CG LEU A 40 0.854 4.004 -10.078 1.00 0.00 C ATOM 301 CD1 LEU A 40 1.995 3.126 -9.529 1.00 0.00 C ATOM 302 CD2 LEU A 40 0.177 3.364 -11.313 1.00 0.00 C ATOM 0 H LEU A 40 0.256 6.618 -9.796 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.941 4.813 -10.124 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.347 4.780 -8.120 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.633 3.415 -8.618 1.00 0.00 H new ATOM 0 HG LEU A 40 1.299 4.942 -10.410 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.702 2.906 -10.329 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.508 3.656 -8.727 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.583 2.194 -9.142 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.932 3.140 -12.067 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.324 2.443 -11.016 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.554 4.058 -11.727 1.00 0.00 H new ATOM 314 N HIS A 41 -1.695 6.512 -7.273 1.00 0.00 N ATOM 315 CA HIS A 41 -2.480 7.062 -6.146 1.00 0.00 C ATOM 316 C HIS A 41 -3.741 7.774 -6.655 1.00 0.00 C ATOM 317 O HIS A 41 -4.826 7.542 -6.139 1.00 0.00 O ATOM 318 CB HIS A 41 -1.656 8.075 -5.309 1.00 0.00 C ATOM 319 CG HIS A 41 -0.595 7.499 -4.409 1.00 0.00 C ATOM 320 ND1 HIS A 41 -0.892 6.873 -3.217 1.00 0.00 N ATOM 321 CD2 HIS A 41 0.761 7.474 -4.506 1.00 0.00 C ATOM 322 CE1 HIS A 41 0.222 6.507 -2.620 1.00 0.00 C ATOM 323 NE2 HIS A 41 1.235 6.854 -3.382 1.00 0.00 N ATOM 0 H HIS A 41 -0.726 6.829 -7.296 1.00 0.00 H new ATOM 0 HA HIS A 41 -2.753 6.215 -5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -1.178 8.775 -5.995 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -2.347 8.652 -4.695 1.00 0.00 H new ATOM 0 HD2 HIS A 41 1.353 7.869 -5.318 1.00 0.00 H new ATOM 0 HE1 HIS A 41 0.292 6.006 -1.666 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.219 6.688 -3.169 1.00 0.00 H new ATOM 332 N GLU A 42 -3.570 8.622 -7.679 1.00 0.00 N ATOM 333 CA GLU A 42 -4.636 9.491 -8.202 1.00 0.00 C ATOM 334 C GLU A 42 -5.742 8.687 -8.894 1.00 0.00 C ATOM 335 O GLU A 42 -6.888 9.138 -8.943 1.00 0.00 O ATOM 336 CB GLU A 42 -4.035 10.528 -9.173 1.00 0.00 C ATOM 337 CG GLU A 42 -3.072 11.523 -8.500 1.00 0.00 C ATOM 338 CD GLU A 42 -2.490 12.552 -9.473 1.00 0.00 C ATOM 339 OE1 GLU A 42 -3.153 13.586 -9.724 1.00 0.00 O ATOM 340 OE2 GLU A 42 -1.370 12.339 -9.997 1.00 0.00 O ATOM 0 H GLU A 42 -2.683 8.726 -8.171 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.093 10.007 -7.357 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.504 10.003 -9.967 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.846 11.083 -9.644 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.599 12.045 -7.702 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.256 10.970 -8.035 1.00 0.00 H new ATOM 347 N ALA A 43 -5.380 7.522 -9.450 1.00 0.00 N ATOM 348 CA ALA A 43 -6.356 6.576 -9.998 1.00 0.00 C ATOM 349 C ALA A 43 -7.194 5.943 -8.875 1.00 0.00 C ATOM 350 O ALA A 43 -8.420 5.865 -8.977 1.00 0.00 O ATOM 351 CB ALA A 43 -5.640 5.509 -10.800 1.00 0.00 C ATOM 0 H ALA A 43 -4.411 7.213 -9.531 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.036 7.115 -10.657 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.369 4.808 -11.206 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.091 5.976 -11.618 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.943 4.975 -10.154 1.00 0.00 H new ATOM 357 N LEU A 44 -6.495 5.493 -7.805 1.00 0.00 N ATOM 358 CA LEU A 44 -7.128 4.941 -6.579 1.00 0.00 C ATOM 359 C LEU A 44 -8.016 6.016 -5.889 1.00 0.00 C ATOM 360 O LEU A 44 -9.040 5.695 -5.283 1.00 0.00 O ATOM 361 CB LEU A 44 -6.029 4.381 -5.604 1.00 0.00 C ATOM 362 CG LEU A 44 -5.618 2.870 -5.785 1.00 0.00 C ATOM 363 CD1 LEU A 44 -6.745 1.930 -5.334 1.00 0.00 C ATOM 364 CD2 LEU A 44 -5.187 2.554 -7.223 1.00 0.00 C ATOM 0 H LEU A 44 -5.476 5.502 -7.766 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.778 4.112 -6.859 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.133 4.992 -5.716 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -6.382 4.516 -4.582 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.753 2.700 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -6.432 0.895 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -6.966 2.106 -4.281 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -7.638 2.121 -5.929 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.913 1.502 -7.298 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -6.011 2.764 -7.904 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.330 3.172 -7.490 1.00 0.00 H new ATOM 376 N LYS A 45 -7.606 7.292 -6.023 1.00 0.00 N ATOM 377 CA LYS A 45 -8.347 8.453 -5.491 1.00 0.00 C ATOM 378 C LYS A 45 -9.591 8.746 -6.349 1.00 0.00 C ATOM 379 O LYS A 45 -10.651 9.096 -5.822 1.00 0.00 O ATOM 380 CB LYS A 45 -7.413 9.699 -5.444 1.00 0.00 C ATOM 381 CG LYS A 45 -6.341 9.667 -4.324 1.00 0.00 C ATOM 382 CD LYS A 45 -5.232 10.737 -4.504 1.00 0.00 C ATOM 383 CE LYS A 45 -5.773 12.162 -4.718 1.00 0.00 C ATOM 384 NZ LYS A 45 -6.682 12.596 -3.623 1.00 0.00 N ATOM 0 H LYS A 45 -6.745 7.548 -6.507 1.00 0.00 H new ATOM 0 HA LYS A 45 -8.681 8.221 -4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.910 9.795 -6.406 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.026 10.591 -5.315 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.828 9.817 -3.360 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.882 8.679 -4.298 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.588 10.731 -3.625 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.610 10.463 -5.356 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.937 12.858 -4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.306 12.206 -5.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.006 13.567 -3.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.503 11.960 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.173 12.565 -2.717 1.00 0.00 H new ATOM 398 N ALA A 46 -9.440 8.587 -7.675 1.00 0.00 N ATOM 399 CA ALA A 46 -10.509 8.851 -8.656 1.00 0.00 C ATOM 400 C ALA A 46 -11.609 7.785 -8.572 1.00 0.00 C ATOM 401 O ALA A 46 -12.790 8.076 -8.783 1.00 0.00 O ATOM 402 CB ALA A 46 -9.918 8.909 -10.074 1.00 0.00 C ATOM 0 H ALA A 46 -8.568 8.270 -8.100 1.00 0.00 H new ATOM 0 HA ALA A 46 -10.961 9.815 -8.423 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.714 9.104 -10.792 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.177 9.707 -10.127 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -9.443 7.957 -10.309 1.00 0.00 H new ATOM 408 N SER A 47 -11.197 6.555 -8.245 1.00 0.00 N ATOM 409 CA SER A 47 -12.087 5.395 -8.139 1.00 0.00 C ATOM 410 C SER A 47 -12.631 5.228 -6.700 1.00 0.00 C ATOM 411 O SER A 47 -13.338 4.255 -6.423 1.00 0.00 O ATOM 412 CB SER A 47 -11.305 4.141 -8.560 1.00 0.00 C ATOM 413 OG SER A 47 -10.186 3.924 -7.707 1.00 0.00 O ATOM 0 H SER A 47 -10.222 6.335 -8.044 1.00 0.00 H new ATOM 0 HA SER A 47 -12.945 5.544 -8.794 1.00 0.00 H new ATOM 0 HB2 SER A 47 -11.962 3.272 -8.531 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.965 4.249 -9.590 1.00 0.00 H new ATOM 0 HG SER A 47 -10.011 2.962 -7.636 1.00 0.00 H new ATOM 419 N ASN A 48 -12.259 6.168 -5.794 1.00 0.00 N ATOM 420 CA ASN A 48 -12.689 6.189 -4.379 1.00 0.00 C ATOM 421 C ASN A 48 -12.181 4.937 -3.596 1.00 0.00 C ATOM 422 O ASN A 48 -12.669 4.625 -2.494 1.00 0.00 O ATOM 423 CB ASN A 48 -14.239 6.357 -4.318 1.00 0.00 C ATOM 424 CG ASN A 48 -14.803 6.701 -2.941 1.00 0.00 C ATOM 425 OD1 ASN A 48 -14.158 7.365 -2.121 1.00 0.00 O ATOM 426 ND2 ASN A 48 -16.001 6.236 -2.679 1.00 0.00 N ATOM 0 H ASN A 48 -11.642 6.944 -6.034 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.234 7.043 -3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.531 7.139 -5.018 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -14.702 5.432 -4.662 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -16.432 6.418 -1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -16.502 5.692 -3.382 1.00 0.00 H new ATOM 433 N GLY A 49 -11.177 4.232 -4.168 1.00 0.00 N ATOM 434 CA GLY A 49 -10.543 3.076 -3.527 1.00 0.00 C ATOM 435 C GLY A 49 -10.545 1.821 -4.400 1.00 0.00 C ATOM 436 O GLY A 49 -9.685 0.951 -4.223 1.00 0.00 O ATOM 0 H GLY A 49 -10.791 4.455 -5.085 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -9.514 3.330 -3.272 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -11.059 2.860 -2.592 1.00 0.00 H new ATOM 440 N ASP A 50 -11.513 1.720 -5.339 1.00 0.00 N ATOM 441 CA ASP A 50 -11.707 0.506 -6.167 1.00 0.00 C ATOM 442 C ASP A 50 -10.606 0.409 -7.258 1.00 0.00 C ATOM 443 O ASP A 50 -10.634 1.144 -8.246 1.00 0.00 O ATOM 444 CB ASP A 50 -13.127 0.511 -6.794 1.00 0.00 C ATOM 445 CG ASP A 50 -13.492 -0.831 -7.453 1.00 0.00 C ATOM 446 OD1 ASP A 50 -13.191 -1.028 -8.645 1.00 0.00 O ATOM 447 OD2 ASP A 50 -14.056 -1.709 -6.773 1.00 0.00 O ATOM 0 H ASP A 50 -12.175 2.468 -5.543 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.620 -0.375 -5.532 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -13.860 0.742 -6.021 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -13.188 1.305 -7.539 1.00 0.00 H new ATOM 452 N ILE A 51 -9.654 -0.526 -7.075 1.00 0.00 N ATOM 453 CA ILE A 51 -8.439 -0.614 -7.912 1.00 0.00 C ATOM 454 C ILE A 51 -8.762 -1.060 -9.366 1.00 0.00 C ATOM 455 O ILE A 51 -8.057 -0.683 -10.302 1.00 0.00 O ATOM 456 CB ILE A 51 -7.357 -1.540 -7.235 1.00 0.00 C ATOM 457 CG1 ILE A 51 -5.992 -1.497 -8.001 1.00 0.00 C ATOM 458 CG2 ILE A 51 -7.873 -2.991 -7.085 1.00 0.00 C ATOM 459 CD1 ILE A 51 -4.816 -2.050 -7.223 1.00 0.00 C ATOM 0 H ILE A 51 -9.704 -1.239 -6.347 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.016 0.388 -7.986 1.00 0.00 H new ATOM 0 HB ILE A 51 -7.177 -1.147 -6.235 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -6.093 -2.059 -8.930 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.776 -0.464 -8.275 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -7.104 -3.604 -6.615 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.770 -2.996 -6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -8.109 -3.397 -8.069 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.913 -1.980 -7.830 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.683 -1.474 -6.307 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -5.005 -3.094 -6.971 1.00 0.00 H new ATOM 471 N THR A 52 -9.854 -1.827 -9.538 1.00 0.00 N ATOM 472 CA THR A 52 -10.334 -2.277 -10.862 1.00 0.00 C ATOM 473 C THR A 52 -10.829 -1.071 -11.703 1.00 0.00 C ATOM 474 O THR A 52 -10.472 -0.924 -12.890 1.00 0.00 O ATOM 475 CB THR A 52 -11.468 -3.342 -10.696 1.00 0.00 C ATOM 476 OG1 THR A 52 -10.975 -4.450 -9.922 1.00 0.00 O ATOM 477 CG2 THR A 52 -12.011 -3.846 -12.048 1.00 0.00 C ATOM 0 H THR A 52 -10.431 -2.154 -8.763 1.00 0.00 H new ATOM 0 HA THR A 52 -9.503 -2.741 -11.393 1.00 0.00 H new ATOM 0 HB THR A 52 -12.298 -2.859 -10.180 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.685 -5.117 -9.816 1.00 0.00 H new ATOM 0 HG21 THR A 52 -12.795 -4.583 -11.873 1.00 0.00 H new ATOM 0 HG22 THR A 52 -12.420 -3.007 -12.611 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.202 -4.305 -12.617 1.00 0.00 H new ATOM 485 N GLN A 53 -11.636 -0.197 -11.062 1.00 0.00 N ATOM 486 CA GLN A 53 -12.089 1.073 -11.661 1.00 0.00 C ATOM 487 C GLN A 53 -10.896 1.988 -11.951 1.00 0.00 C ATOM 488 O GLN A 53 -10.880 2.664 -12.970 1.00 0.00 O ATOM 489 CB GLN A 53 -13.122 1.790 -10.737 1.00 0.00 C ATOM 490 CG GLN A 53 -14.562 1.242 -10.835 1.00 0.00 C ATOM 491 CD GLN A 53 -15.234 1.585 -12.168 1.00 0.00 C ATOM 492 OE1 GLN A 53 -15.880 2.626 -12.303 1.00 0.00 O ATOM 493 NE2 GLN A 53 -15.067 0.734 -13.173 1.00 0.00 N ATOM 0 H GLN A 53 -11.989 -0.353 -10.118 1.00 0.00 H new ATOM 0 HA GLN A 53 -12.584 0.844 -12.605 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -12.785 1.706 -9.704 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -13.134 2.852 -10.983 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -14.544 0.159 -10.710 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -15.158 1.648 -10.017 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -14.528 -0.120 -13.034 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -15.478 0.934 -14.085 1.00 0.00 H new ATOM 502 N ALA A 54 -9.897 1.969 -11.048 1.00 0.00 N ATOM 503 CA ALA A 54 -8.656 2.750 -11.191 1.00 0.00 C ATOM 504 C ALA A 54 -7.914 2.375 -12.488 1.00 0.00 C ATOM 505 O ALA A 54 -7.410 3.262 -13.199 1.00 0.00 O ATOM 506 CB ALA A 54 -7.763 2.544 -9.956 1.00 0.00 C ATOM 0 H ALA A 54 -9.929 1.409 -10.196 1.00 0.00 H new ATOM 0 HA ALA A 54 -8.912 3.807 -11.259 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.847 3.124 -10.068 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -8.295 2.874 -9.063 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -7.513 1.487 -9.860 1.00 0.00 H new ATOM 512 N VAL A 55 -7.872 1.055 -12.790 1.00 0.00 N ATOM 513 CA VAL A 55 -7.311 0.543 -14.060 1.00 0.00 C ATOM 514 C VAL A 55 -8.101 1.105 -15.253 1.00 0.00 C ATOM 515 O VAL A 55 -7.506 1.667 -16.167 1.00 0.00 O ATOM 516 CB VAL A 55 -7.315 -1.030 -14.146 1.00 0.00 C ATOM 517 CG1 VAL A 55 -6.737 -1.549 -15.494 1.00 0.00 C ATOM 518 CG2 VAL A 55 -6.570 -1.650 -12.963 1.00 0.00 C ATOM 0 H VAL A 55 -8.221 0.325 -12.169 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.273 0.875 -14.092 1.00 0.00 H new ATOM 0 HB VAL A 55 -8.358 -1.344 -14.100 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -6.761 -2.639 -15.505 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -7.337 -1.165 -16.319 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.708 -1.208 -15.604 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.590 -2.736 -13.050 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.536 -1.305 -12.963 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.053 -1.352 -12.032 1.00 0.00 H new ATOM 528 N SER A 56 -9.447 0.960 -15.191 1.00 0.00 N ATOM 529 CA SER A 56 -10.380 1.391 -16.258 1.00 0.00 C ATOM 530 C SER A 56 -10.191 2.887 -16.608 1.00 0.00 C ATOM 531 O SER A 56 -10.209 3.278 -17.788 1.00 0.00 O ATOM 532 CB SER A 56 -11.839 1.108 -15.812 1.00 0.00 C ATOM 533 OG SER A 56 -12.785 1.452 -16.817 1.00 0.00 O ATOM 0 H SER A 56 -9.919 0.537 -14.392 1.00 0.00 H new ATOM 0 HA SER A 56 -10.162 0.821 -17.161 1.00 0.00 H new ATOM 0 HB2 SER A 56 -11.943 0.052 -15.564 1.00 0.00 H new ATOM 0 HB3 SER A 56 -12.055 1.671 -14.904 1.00 0.00 H new ATOM 0 HG SER A 56 -13.690 1.256 -16.495 1.00 0.00 H new ATOM 539 N LEU A 57 -9.961 3.695 -15.560 1.00 0.00 N ATOM 540 CA LEU A 57 -9.793 5.152 -15.677 1.00 0.00 C ATOM 541 C LEU A 57 -8.427 5.513 -16.294 1.00 0.00 C ATOM 542 O LEU A 57 -8.331 6.473 -17.066 1.00 0.00 O ATOM 543 CB LEU A 57 -9.971 5.804 -14.281 1.00 0.00 C ATOM 544 CG LEU A 57 -11.389 5.627 -13.646 1.00 0.00 C ATOM 545 CD1 LEU A 57 -11.433 6.124 -12.189 1.00 0.00 C ATOM 546 CD2 LEU A 57 -12.481 6.304 -14.504 1.00 0.00 C ATOM 0 H LEU A 57 -9.886 3.353 -14.602 1.00 0.00 H new ATOM 0 HA LEU A 57 -10.556 5.542 -16.350 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -9.230 5.382 -13.602 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -9.757 6.870 -14.364 1.00 0.00 H new ATOM 0 HG LEU A 57 -11.599 4.558 -13.627 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -12.436 5.983 -11.786 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -10.719 5.559 -11.590 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -11.176 7.183 -12.158 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -13.454 6.161 -14.033 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -12.270 7.370 -14.586 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -12.490 5.858 -15.499 1.00 0.00 H new ATOM 558 N LEU A 58 -7.378 4.745 -15.946 1.00 0.00 N ATOM 559 CA LEU A 58 -6.029 4.951 -16.518 1.00 0.00 C ATOM 560 C LEU A 58 -5.952 4.456 -17.969 1.00 0.00 C ATOM 561 O LEU A 58 -5.240 5.040 -18.796 1.00 0.00 O ATOM 562 CB LEU A 58 -4.952 4.260 -15.651 1.00 0.00 C ATOM 563 CG LEU A 58 -4.748 4.850 -14.218 1.00 0.00 C ATOM 564 CD1 LEU A 58 -3.560 4.183 -13.493 1.00 0.00 C ATOM 565 CD2 LEU A 58 -4.585 6.388 -14.249 1.00 0.00 C ATOM 0 H LEU A 58 -7.435 3.979 -15.275 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.835 6.024 -16.521 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.212 3.206 -15.555 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.001 4.307 -16.181 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.652 4.626 -13.651 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.449 4.619 -12.500 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.744 3.113 -13.401 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.647 4.346 -14.065 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.446 6.760 -13.234 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.717 6.650 -14.854 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.478 6.840 -14.681 1.00 0.00 H new ATOM 577 N THR A 59 -6.704 3.387 -18.277 1.00 0.00 N ATOM 578 CA THR A 59 -6.735 2.786 -19.621 1.00 0.00 C ATOM 579 C THR A 59 -7.727 3.531 -20.543 1.00 0.00 C ATOM 580 O THR A 59 -7.974 3.086 -21.664 1.00 0.00 O ATOM 581 CB THR A 59 -7.075 1.254 -19.553 1.00 0.00 C ATOM 582 OG1 THR A 59 -8.340 1.042 -18.904 1.00 0.00 O ATOM 583 CG2 THR A 59 -5.982 0.456 -18.812 1.00 0.00 C ATOM 0 H THR A 59 -7.307 2.915 -17.603 1.00 0.00 H new ATOM 0 HA THR A 59 -5.738 2.888 -20.049 1.00 0.00 H new ATOM 0 HB THR A 59 -7.127 0.895 -20.581 1.00 0.00 H new ATOM 0 HG1 THR A 59 -8.243 1.195 -17.941 1.00 0.00 H new ATOM 0 HG21 THR A 59 -6.255 -0.599 -18.787 1.00 0.00 H new ATOM 0 HG22 THR A 59 -5.031 0.572 -19.332 1.00 0.00 H new ATOM 0 HG23 THR A 59 -5.886 0.830 -17.793 1.00 0.00 H new ATOM 1203 N ASP A 101 -48.774 57.350 -45.986 1.00 0.00 N ATOM 1204 CA ASP A 101 -49.327 58.480 -46.745 1.00 0.00 C ATOM 1205 C ASP A 101 -49.735 58.056 -48.172 1.00 0.00 C ATOM 1206 O ASP A 101 -50.931 58.112 -48.506 1.00 0.00 O ATOM 1207 CB ASP A 101 -48.313 59.648 -46.776 1.00 0.00 C ATOM 1208 CG ASP A 101 -48.810 60.877 -47.559 1.00 0.00 C ATOM 1209 OD1 ASP A 101 -49.793 61.518 -47.114 1.00 0.00 O ATOM 1210 OD2 ASP A 101 -48.205 61.227 -48.595 1.00 0.00 O ATOM 0 HA ASP A 101 -50.231 58.820 -46.241 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -48.085 59.947 -45.753 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -47.381 59.297 -47.220 1.00 0.00 H new ATOM 1215 N LEU A 102 -48.766 57.596 -49.003 1.00 0.00 N ATOM 1216 CA LEU A 102 -49.068 57.214 -50.409 1.00 0.00 C ATOM 1217 C LEU A 102 -49.891 55.912 -50.463 1.00 0.00 C ATOM 1218 O LEU A 102 -50.671 55.712 -51.390 1.00 0.00 O ATOM 1219 CB LEU A 102 -47.782 57.163 -51.330 1.00 0.00 C ATOM 1220 CG LEU A 102 -46.828 55.889 -51.354 1.00 0.00 C ATOM 1221 CD1 LEU A 102 -46.434 55.397 -49.951 1.00 0.00 C ATOM 1222 CD2 LEU A 102 -47.376 54.726 -52.231 1.00 0.00 C ATOM 0 H LEU A 102 -47.789 57.482 -48.734 1.00 0.00 H new ATOM 0 HA LEU A 102 -49.685 58.008 -50.829 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -48.119 57.326 -52.354 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -47.163 58.018 -51.058 1.00 0.00 H new ATOM 0 HG LEU A 102 -45.914 56.240 -51.832 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -45.784 54.527 -50.040 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -45.907 56.191 -49.422 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -47.331 55.124 -49.396 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -46.678 53.889 -52.204 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -48.343 54.404 -51.845 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -47.491 55.069 -53.259 1.00 0.00 H new ATOM 1234 N GLN A 103 -49.704 55.035 -49.448 1.00 0.00 N ATOM 1235 CA GLN A 103 -50.438 53.759 -49.342 1.00 0.00 C ATOM 1236 C GLN A 103 -51.925 54.015 -49.154 1.00 0.00 C ATOM 1237 O GLN A 103 -52.736 53.512 -49.925 1.00 0.00 O ATOM 1238 CB GLN A 103 -49.886 52.892 -48.177 1.00 0.00 C ATOM 1239 CG GLN A 103 -48.518 52.265 -48.463 1.00 0.00 C ATOM 1240 CD GLN A 103 -48.560 51.226 -49.588 1.00 0.00 C ATOM 1241 OE1 GLN A 103 -48.791 50.041 -49.344 1.00 0.00 O ATOM 1242 NE2 GLN A 103 -48.369 51.655 -50.828 1.00 0.00 N ATOM 0 H GLN A 103 -49.044 55.194 -48.687 1.00 0.00 H new ATOM 0 HA GLN A 103 -50.293 53.208 -50.271 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -49.812 53.509 -47.282 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -50.600 52.098 -47.958 1.00 0.00 H new ATOM 0 HG2 GLN A 103 -47.812 53.052 -48.729 1.00 0.00 H new ATOM 0 HG3 GLN A 103 -48.143 51.794 -47.554 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -48.179 52.642 -51.003 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -48.412 50.998 -51.607 1.00 0.00 H new ATOM 1251 N ALA A 104 -52.252 54.842 -48.154 1.00 0.00 N ATOM 1252 CA ALA A 104 -53.638 55.197 -47.832 1.00 0.00 C ATOM 1253 C ALA A 104 -54.238 56.137 -48.893 1.00 0.00 C ATOM 1254 O ALA A 104 -55.451 56.197 -49.025 1.00 0.00 O ATOM 1255 CB ALA A 104 -53.722 55.824 -46.430 1.00 0.00 C ATOM 0 H ALA A 104 -51.563 55.284 -47.546 1.00 0.00 H new ATOM 0 HA ALA A 104 -54.229 54.281 -47.835 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -54.758 56.081 -46.208 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -53.359 55.111 -45.690 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -53.109 56.725 -46.397 1.00 0.00 H new ATOM 1261 N ALA A 105 -53.378 56.869 -49.635 1.00 0.00 N ATOM 1262 CA ALA A 105 -53.816 57.744 -50.744 1.00 0.00 C ATOM 1263 C ALA A 105 -54.330 56.913 -51.933 1.00 0.00 C ATOM 1264 O ALA A 105 -55.457 57.122 -52.404 1.00 0.00 O ATOM 1265 CB ALA A 105 -52.669 58.663 -51.178 1.00 0.00 C ATOM 0 H ALA A 105 -52.369 56.870 -49.484 1.00 0.00 H new ATOM 0 HA ALA A 105 -54.641 58.362 -50.389 1.00 0.00 H new ATOM 0 HB1 ALA A 105 -53.004 59.302 -51.995 1.00 0.00 H new ATOM 0 HB2 ALA A 105 -52.360 59.282 -50.336 1.00 0.00 H new ATOM 0 HB3 ALA A 105 -51.825 58.059 -51.512 1.00 0.00 H new ATOM 1271 N ILE A 106 -53.491 55.956 -52.389 1.00 0.00 N ATOM 1272 CA ILE A 106 -53.827 55.026 -53.486 1.00 0.00 C ATOM 1273 C ILE A 106 -55.010 54.129 -53.061 1.00 0.00 C ATOM 1274 O ILE A 106 -55.949 53.930 -53.830 1.00 0.00 O ATOM 1275 CB ILE A 106 -52.578 54.139 -53.883 1.00 0.00 C ATOM 1276 CG1 ILE A 106 -51.403 55.029 -54.425 1.00 0.00 C ATOM 1277 CG2 ILE A 106 -52.956 53.035 -54.908 1.00 0.00 C ATOM 1278 CD1 ILE A 106 -51.718 55.802 -55.698 1.00 0.00 C ATOM 0 H ILE A 106 -52.558 55.808 -52.004 1.00 0.00 H new ATOM 0 HA ILE A 106 -54.113 55.610 -54.361 1.00 0.00 H new ATOM 0 HB ILE A 106 -52.236 53.639 -52.977 1.00 0.00 H new ATOM 0 HG12 ILE A 106 -51.116 55.738 -53.649 1.00 0.00 H new ATOM 0 HG13 ILE A 106 -50.539 54.391 -54.609 1.00 0.00 H new ATOM 0 HG21 ILE A 106 -52.071 52.449 -55.154 1.00 0.00 H new ATOM 0 HG22 ILE A 106 -53.715 52.383 -54.477 1.00 0.00 H new ATOM 0 HG23 ILE A 106 -53.348 53.498 -55.814 1.00 0.00 H new ATOM 0 HD11 ILE A 106 -50.847 56.386 -55.994 1.00 0.00 H new ATOM 0 HD12 ILE A 106 -51.974 55.103 -56.494 1.00 0.00 H new ATOM 0 HD13 ILE A 106 -52.560 56.471 -55.519 1.00 0.00 H new ATOM 1290 N ALA A 107 -54.951 53.640 -51.805 1.00 0.00 N ATOM 1291 CA ALA A 107 -55.979 52.759 -51.211 1.00 0.00 C ATOM 1292 C ALA A 107 -57.354 53.466 -51.168 1.00 0.00 C ATOM 1293 O ALA A 107 -58.374 52.862 -51.500 1.00 0.00 O ATOM 1294 CB ALA A 107 -55.533 52.301 -49.802 1.00 0.00 C ATOM 0 H ALA A 107 -54.181 53.847 -51.168 1.00 0.00 H new ATOM 0 HA ALA A 107 -56.090 51.874 -51.838 1.00 0.00 H new ATOM 0 HB1 ALA A 107 -56.296 51.652 -49.372 1.00 0.00 H new ATOM 0 HB2 ALA A 107 -54.593 51.755 -49.878 1.00 0.00 H new ATOM 0 HB3 ALA A 107 -55.395 53.173 -49.163 1.00 0.00 H new ATOM 1300 N LEU A 108 -57.346 54.763 -50.800 1.00 0.00 N ATOM 1301 CA LEU A 108 -58.563 55.616 -50.744 1.00 0.00 C ATOM 1302 C LEU A 108 -59.131 55.825 -52.158 1.00 0.00 C ATOM 1303 O LEU A 108 -60.346 55.707 -52.377 1.00 0.00 O ATOM 1304 CB LEU A 108 -58.196 56.970 -50.041 1.00 0.00 C ATOM 1305 CG LEU A 108 -59.331 58.041 -49.820 1.00 0.00 C ATOM 1306 CD1 LEU A 108 -59.066 58.893 -48.556 1.00 0.00 C ATOM 1307 CD2 LEU A 108 -59.491 58.970 -51.049 1.00 0.00 C ATOM 0 H LEU A 108 -56.494 55.256 -50.531 1.00 0.00 H new ATOM 0 HA LEU A 108 -59.345 55.129 -50.161 1.00 0.00 H new ATOM 0 HB2 LEU A 108 -57.772 56.731 -49.065 1.00 0.00 H new ATOM 0 HB3 LEU A 108 -57.406 57.442 -50.625 1.00 0.00 H new ATOM 0 HG LEU A 108 -60.259 57.486 -49.683 1.00 0.00 H new ATOM 0 HD11 LEU A 108 -59.868 59.621 -48.434 1.00 0.00 H new ATOM 0 HD12 LEU A 108 -59.029 58.244 -47.681 1.00 0.00 H new ATOM 0 HD13 LEU A 108 -58.115 59.415 -48.662 1.00 0.00 H new ATOM 0 HD21 LEU A 108 -60.283 59.694 -50.857 1.00 0.00 H new ATOM 0 HD22 LEU A 108 -58.554 59.497 -51.231 1.00 0.00 H new ATOM 0 HD23 LEU A 108 -59.749 58.374 -51.925 1.00 0.00 H new ATOM 1319 N SER A 109 -58.228 56.118 -53.104 1.00 0.00 N ATOM 1320 CA SER A 109 -58.581 56.371 -54.508 1.00 0.00 C ATOM 1321 C SER A 109 -59.181 55.114 -55.176 1.00 0.00 C ATOM 1322 O SER A 109 -60.086 55.214 -56.012 1.00 0.00 O ATOM 1323 CB SER A 109 -57.330 56.850 -55.271 1.00 0.00 C ATOM 1324 OG SER A 109 -56.793 58.031 -54.688 1.00 0.00 O ATOM 0 H SER A 109 -57.228 56.186 -52.916 1.00 0.00 H new ATOM 0 HA SER A 109 -59.345 57.148 -54.540 1.00 0.00 H new ATOM 0 HB2 SER A 109 -56.575 56.064 -55.267 1.00 0.00 H new ATOM 0 HB3 SER A 109 -57.587 57.040 -56.313 1.00 0.00 H new ATOM 0 HG SER A 109 -56.304 57.799 -53.871 1.00 0.00 H new ATOM 1330 N LEU A 110 -58.682 53.938 -54.771 1.00 0.00 N ATOM 1331 CA LEU A 110 -59.163 52.641 -55.276 1.00 0.00 C ATOM 1332 C LEU A 110 -60.470 52.220 -54.559 1.00 0.00 C ATOM 1333 O LEU A 110 -61.284 51.499 -55.141 1.00 0.00 O ATOM 1334 CB LEU A 110 -58.042 51.558 -55.137 1.00 0.00 C ATOM 1335 CG LEU A 110 -57.099 51.370 -56.376 1.00 0.00 C ATOM 1336 CD1 LEU A 110 -57.877 50.823 -57.595 1.00 0.00 C ATOM 1337 CD2 LEU A 110 -56.346 52.674 -56.741 1.00 0.00 C ATOM 0 H LEU A 110 -57.933 53.857 -54.084 1.00 0.00 H new ATOM 0 HA LEU A 110 -59.399 52.739 -56.336 1.00 0.00 H new ATOM 0 HB2 LEU A 110 -57.426 51.812 -54.274 1.00 0.00 H new ATOM 0 HB3 LEU A 110 -58.516 50.601 -54.920 1.00 0.00 H new ATOM 0 HG LEU A 110 -56.348 50.632 -56.092 1.00 0.00 H new ATOM 0 HD11 LEU A 110 -57.196 50.704 -58.438 1.00 0.00 H new ATOM 0 HD12 LEU A 110 -58.316 49.857 -57.343 1.00 0.00 H new ATOM 0 HD13 LEU A 110 -58.669 51.522 -57.865 1.00 0.00 H new ATOM 0 HD21 LEU A 110 -55.706 52.495 -57.605 1.00 0.00 H new ATOM 0 HD22 LEU A 110 -57.067 53.456 -56.980 1.00 0.00 H new ATOM 0 HD23 LEU A 110 -55.735 52.990 -55.896 1.00 0.00 H new