USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 302 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 37:sc= 0.0792 USER MOD Single : A 5 SER OG : rot 38:sc= 0.0649 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0494 USER MOD Single : A 14 GLN : amide:sc=-0.00178 X(o=-0.0018,f=-0.42) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 19 HIS : no HD1:sc= -0.0119 X(o=-0.012,f=-0.36) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -109:sc= 0.869 USER MOD Single : A 38 SER OG : rot -170:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.238 -17.097 1.101 1.00 0.00 N ATOM 2 CA GLY A 1 -19.452 -17.427 2.499 1.00 0.00 C ATOM 3 C GLY A 1 -18.164 -17.794 3.209 1.00 0.00 C ATOM 4 O GLY A 1 -17.903 -17.322 4.317 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.147 -16.853 0.659 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.590 -16.286 1.031 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.823 -17.915 0.611 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -19.913 -16.578 3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -20.153 -18.259 2.570 1.00 0.00 H new ATOM 8 N SER A 2 -17.358 -18.638 2.574 1.00 0.00 N ATOM 9 CA SER A 2 -16.093 -19.071 3.155 1.00 0.00 C ATOM 10 C SER A 2 -14.915 -18.411 2.448 1.00 0.00 C ATOM 11 O SER A 2 -14.059 -17.797 3.084 1.00 0.00 O ATOM 12 CB SER A 2 -15.966 -20.594 3.072 1.00 0.00 C ATOM 13 OG SER A 2 -16.268 -21.061 1.769 1.00 0.00 O ATOM 0 H SER A 2 -17.559 -19.036 1.656 1.00 0.00 H new ATOM 0 HA SER A 2 -16.079 -18.768 4.202 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.953 -20.893 3.343 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.639 -21.058 3.793 1.00 0.00 H new ATOM 0 HG SER A 2 -16.178 -22.036 1.742 1.00 0.00 H new ATOM 19 N SER A 3 -14.876 -18.545 1.126 1.00 0.00 N ATOM 20 CA SER A 3 -13.801 -17.964 0.330 1.00 0.00 C ATOM 21 C SER A 3 -14.296 -16.750 -0.448 1.00 0.00 C ATOM 22 O SER A 3 -15.271 -16.830 -1.195 1.00 0.00 O ATOM 23 CB SER A 3 -13.234 -19.007 -0.637 1.00 0.00 C ATOM 24 OG SER A 3 -14.268 -19.626 -1.383 1.00 0.00 O ATOM 0 H SER A 3 -15.576 -19.051 0.584 1.00 0.00 H new ATOM 0 HA SER A 3 -13.012 -17.641 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.526 -18.531 -1.316 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.682 -19.763 -0.079 1.00 0.00 H new ATOM 0 HG SER A 3 -14.961 -18.965 -1.592 1.00 0.00 H new ATOM 30 N GLY A 4 -13.614 -15.622 -0.268 1.00 0.00 N ATOM 31 CA GLY A 4 -13.999 -14.404 -0.959 1.00 0.00 C ATOM 32 C GLY A 4 -12.806 -13.542 -1.320 1.00 0.00 C ATOM 33 O GLY A 4 -12.069 -13.851 -2.256 1.00 0.00 O ATOM 0 H GLY A 4 -12.803 -15.530 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -14.545 -14.662 -1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -14.680 -13.832 -0.329 1.00 0.00 H new ATOM 37 N SER A 5 -12.616 -12.456 -0.577 1.00 0.00 N ATOM 38 CA SER A 5 -11.507 -11.542 -0.829 1.00 0.00 C ATOM 39 C SER A 5 -11.148 -10.765 0.434 1.00 0.00 C ATOM 40 O SER A 5 -12.000 -10.124 1.046 1.00 0.00 O ATOM 41 CB SER A 5 -11.865 -10.571 -1.955 1.00 0.00 C ATOM 42 OG SER A 5 -13.131 -9.977 -1.733 1.00 0.00 O ATOM 0 H SER A 5 -13.215 -12.188 0.204 1.00 0.00 H new ATOM 0 HA SER A 5 -10.642 -12.132 -1.130 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.103 -9.795 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.870 -11.100 -2.908 1.00 0.00 H new ATOM 0 HG SER A 5 -13.241 -9.789 -0.778 1.00 0.00 H new ATOM 48 N SER A 6 -9.876 -10.828 0.817 1.00 0.00 N ATOM 49 CA SER A 6 -9.401 -10.135 2.009 1.00 0.00 C ATOM 50 C SER A 6 -8.907 -8.734 1.661 1.00 0.00 C ATOM 51 O SER A 6 -9.213 -7.765 2.354 1.00 0.00 O ATOM 52 CB SER A 6 -8.281 -10.931 2.678 1.00 0.00 C ATOM 53 OG SER A 6 -7.433 -11.528 1.711 1.00 0.00 O ATOM 0 H SER A 6 -9.156 -11.352 0.319 1.00 0.00 H new ATOM 0 HA SER A 6 -10.236 -10.046 2.704 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.697 -10.273 3.322 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.710 -11.703 3.316 1.00 0.00 H new ATOM 0 HG SER A 6 -6.724 -12.030 2.164 1.00 0.00 H new ATOM 59 N GLY A 7 -8.138 -8.636 0.581 1.00 0.00 N ATOM 60 CA GLY A 7 -7.612 -7.350 0.158 1.00 0.00 C ATOM 61 C GLY A 7 -6.111 -7.378 -0.048 1.00 0.00 C ATOM 62 O GLY A 7 -5.631 -7.734 -1.124 1.00 0.00 O ATOM 0 H GLY A 7 -7.870 -9.424 -0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.098 -7.050 -0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.859 -6.596 0.905 1.00 0.00 H new ATOM 66 N LEU A 8 -5.368 -7.000 0.986 1.00 0.00 N ATOM 67 CA LEU A 8 -3.911 -6.980 0.914 1.00 0.00 C ATOM 68 C LEU A 8 -3.319 -8.252 1.513 1.00 0.00 C ATOM 69 O LEU A 8 -3.952 -8.945 2.309 1.00 0.00 O ATOM 70 CB LEU A 8 -3.360 -5.753 1.645 1.00 0.00 C ATOM 71 CG LEU A 8 -3.492 -4.420 0.910 1.00 0.00 C ATOM 72 CD1 LEU A 8 -3.359 -3.258 1.882 1.00 0.00 C ATOM 73 CD2 LEU A 8 -2.450 -4.314 -0.195 1.00 0.00 C ATOM 0 H LEU A 8 -5.750 -6.703 1.884 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.625 -6.927 -0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -3.869 -5.668 2.605 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.305 -5.925 1.858 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.482 -4.375 0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.456 -2.317 1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.142 -3.324 2.637 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -2.383 -3.299 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.559 -3.358 -0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.452 -4.382 0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -2.592 -5.126 -0.908 1.00 0.00 H new ATOM 85 N PRO A 9 -2.074 -8.566 1.124 1.00 0.00 N ATOM 86 CA PRO A 9 -1.368 -9.754 1.613 1.00 0.00 C ATOM 87 C PRO A 9 -0.984 -9.635 3.085 1.00 0.00 C ATOM 88 O PRO A 9 -1.088 -8.570 3.695 1.00 0.00 O ATOM 89 CB PRO A 9 -0.115 -9.807 0.736 1.00 0.00 C ATOM 90 CG PRO A 9 0.107 -8.399 0.304 1.00 0.00 C ATOM 91 CD PRO A 9 -1.260 -7.784 0.178 1.00 0.00 C ATOM 0 HA PRO A 9 -1.986 -10.650 1.552 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.741 -10.190 1.292 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.259 -10.466 -0.121 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.713 -7.858 1.031 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.641 -8.362 -0.646 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.250 -6.725 0.436 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.643 -7.860 -0.840 1.00 0.00 H new ATOM 99 N PRO A 10 -0.528 -10.753 3.670 1.00 0.00 N ATOM 100 CA PRO A 10 -0.119 -10.799 5.077 1.00 0.00 C ATOM 101 C PRO A 10 1.169 -10.024 5.331 1.00 0.00 C ATOM 102 O PRO A 10 2.235 -10.392 4.835 1.00 0.00 O ATOM 103 CB PRO A 10 0.095 -12.293 5.335 1.00 0.00 C ATOM 104 CG PRO A 10 0.409 -12.867 3.997 1.00 0.00 C ATOM 105 CD PRO A 10 -0.378 -12.056 3.003 1.00 0.00 C ATOM 0 HA PRO A 10 -0.860 -10.341 5.733 1.00 0.00 H new ATOM 0 HB2 PRO A 10 0.910 -12.460 6.039 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.796 -12.752 5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 10 1.477 -12.810 3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.131 -13.920 3.949 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.149 -11.963 2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.345 -12.511 2.788 1.00 0.00 H new ATOM 113 N GLY A 11 1.066 -8.949 6.106 1.00 0.00 N ATOM 114 CA GLY A 11 2.231 -8.140 6.413 1.00 0.00 C ATOM 115 C GLY A 11 2.102 -6.721 5.897 1.00 0.00 C ATOM 116 O GLY A 11 2.913 -5.857 6.231 1.00 0.00 O ATOM 0 H GLY A 11 0.196 -8.624 6.527 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.381 -8.119 7.492 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.116 -8.603 5.977 1.00 0.00 H new ATOM 120 N TRP A 12 1.085 -6.480 5.078 1.00 0.00 N ATOM 121 CA TRP A 12 0.855 -5.155 4.513 1.00 0.00 C ATOM 122 C TRP A 12 -0.397 -4.519 5.109 1.00 0.00 C ATOM 123 O TRP A 12 -1.398 -5.197 5.338 1.00 0.00 O ATOM 124 CB TRP A 12 0.722 -5.243 2.992 1.00 0.00 C ATOM 125 CG TRP A 12 2.030 -5.104 2.273 1.00 0.00 C ATOM 126 CD1 TRP A 12 2.770 -6.107 1.715 1.00 0.00 C ATOM 127 CD2 TRP A 12 2.751 -3.890 2.036 1.00 0.00 C ATOM 128 NE1 TRP A 12 3.908 -5.591 1.147 1.00 0.00 N ATOM 129 CE2 TRP A 12 3.921 -4.233 1.329 1.00 0.00 C ATOM 130 CE3 TRP A 12 2.524 -2.549 2.352 1.00 0.00 C ATOM 131 CZ2 TRP A 12 4.857 -3.281 0.934 1.00 0.00 C ATOM 132 CZ3 TRP A 12 3.455 -1.604 1.959 1.00 0.00 C ATOM 133 CH2 TRP A 12 4.609 -1.974 1.255 1.00 0.00 C ATOM 0 H TRP A 12 0.406 -7.185 4.790 1.00 0.00 H new ATOM 0 HA TRP A 12 1.712 -4.528 4.760 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.270 -6.199 2.729 1.00 0.00 H new ATOM 0 HB3 TRP A 12 0.042 -4.464 2.648 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.500 -7.153 1.720 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.628 -6.131 0.667 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.637 -2.255 2.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 5.748 -3.564 0.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 3.290 -0.564 2.199 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.316 -1.213 0.960 1.00 0.00 H new ATOM 144 N GLU A 13 -0.331 -3.215 5.357 1.00 0.00 N ATOM 145 CA GLU A 13 -1.460 -2.489 5.927 1.00 0.00 C ATOM 146 C GLU A 13 -2.105 -1.580 4.884 1.00 0.00 C ATOM 147 O GLU A 13 -1.560 -1.381 3.799 1.00 0.00 O ATOM 148 CB GLU A 13 -1.007 -1.660 7.130 1.00 0.00 C ATOM 149 CG GLU A 13 -2.078 -1.496 8.196 1.00 0.00 C ATOM 150 CD GLU A 13 -2.674 -2.821 8.632 1.00 0.00 C ATOM 151 OE1 GLU A 13 -1.901 -3.779 8.840 1.00 0.00 O ATOM 152 OE2 GLU A 13 -3.913 -2.899 8.765 1.00 0.00 O ATOM 0 H GLU A 13 0.491 -2.640 5.173 1.00 0.00 H new ATOM 0 HA GLU A 13 -2.200 -3.219 6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.132 -2.132 7.576 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.696 -0.674 6.785 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.649 -0.992 9.062 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -2.871 -0.853 7.813 1.00 0.00 H new ATOM 159 N GLN A 14 -3.269 -1.034 5.222 1.00 0.00 N ATOM 160 CA GLN A 14 -3.990 -0.149 4.315 1.00 0.00 C ATOM 161 C GLN A 14 -4.377 1.149 5.016 1.00 0.00 C ATOM 162 O GLN A 14 -5.126 1.138 5.992 1.00 0.00 O ATOM 163 CB GLN A 14 -5.239 -0.844 3.774 1.00 0.00 C ATOM 164 CG GLN A 14 -5.830 -0.167 2.548 1.00 0.00 C ATOM 165 CD GLN A 14 -7.324 -0.391 2.421 1.00 0.00 C ATOM 166 OE1 GLN A 14 -7.859 -1.382 2.919 1.00 0.00 O ATOM 167 NE2 GLN A 14 -8.006 0.530 1.751 1.00 0.00 N ATOM 0 H GLN A 14 -3.733 -1.189 6.117 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.330 0.092 3.482 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.991 -1.876 3.525 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.994 -0.878 4.559 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.630 0.903 2.597 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.333 -0.544 1.654 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.522 1.336 1.355 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -9.014 0.432 1.632 1.00 0.00 H new ATOM 176 N ARG A 15 -3.863 2.266 4.509 1.00 0.00 N ATOM 177 CA ARG A 15 -4.155 3.571 5.088 1.00 0.00 C ATOM 178 C ARG A 15 -4.236 4.641 4.002 1.00 0.00 C ATOM 179 O ARG A 15 -3.927 4.385 2.839 1.00 0.00 O ATOM 180 CB ARG A 15 -3.085 3.950 6.113 1.00 0.00 C ATOM 181 CG ARG A 15 -2.797 2.853 7.126 1.00 0.00 C ATOM 182 CD ARG A 15 -1.947 3.367 8.278 1.00 0.00 C ATOM 183 NE ARG A 15 -1.544 2.293 9.181 1.00 0.00 N ATOM 184 CZ ARG A 15 -2.373 1.700 10.033 1.00 0.00 C ATOM 185 NH1 ARG A 15 -3.643 2.073 10.095 1.00 0.00 N ATOM 186 NH2 ARG A 15 -1.931 0.730 10.824 1.00 0.00 N ATOM 0 H ARG A 15 -3.243 2.292 3.699 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.121 3.510 5.588 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.163 4.199 5.588 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.403 4.848 6.643 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.736 2.458 7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.283 2.027 6.634 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.059 3.860 7.882 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.507 4.118 8.835 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.573 1.981 9.156 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.986 2.817 9.488 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.277 1.616 10.750 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.954 0.440 10.778 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.568 0.275 11.478 1.00 0.00 H new ATOM 200 N VAL A 16 -4.655 5.841 4.392 1.00 0.00 N ATOM 201 CA VAL A 16 -4.776 6.950 3.453 1.00 0.00 C ATOM 202 C VAL A 16 -4.111 8.208 4.001 1.00 0.00 C ATOM 203 O VAL A 16 -4.071 8.424 5.212 1.00 0.00 O ATOM 204 CB VAL A 16 -6.250 7.258 3.137 1.00 0.00 C ATOM 205 CG1 VAL A 16 -6.353 8.321 2.051 1.00 0.00 C ATOM 206 CG2 VAL A 16 -6.984 5.991 2.724 1.00 0.00 C ATOM 0 H VAL A 16 -4.916 6.070 5.351 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.272 6.646 2.536 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.722 7.646 4.039 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.403 8.526 1.841 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -5.866 9.235 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.864 7.964 1.145 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -8.025 6.229 2.505 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -6.513 5.571 1.836 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.941 5.265 3.536 1.00 0.00 H new ATOM 216 N ASP A 17 -3.591 9.035 3.101 1.00 0.00 N ATOM 217 CA ASP A 17 -2.928 10.274 3.493 1.00 0.00 C ATOM 218 C ASP A 17 -3.920 11.432 3.528 1.00 0.00 C ATOM 219 O ASP A 17 -5.100 11.260 3.226 1.00 0.00 O ATOM 220 CB ASP A 17 -1.785 10.593 2.528 1.00 0.00 C ATOM 221 CG ASP A 17 -0.657 11.353 3.198 1.00 0.00 C ATOM 222 OD1 ASP A 17 -0.242 10.947 4.304 1.00 0.00 O ATOM 223 OD2 ASP A 17 -0.188 12.353 2.616 1.00 0.00 O ATOM 0 H ASP A 17 -3.616 8.870 2.095 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.520 10.139 4.494 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.396 9.664 2.111 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.170 11.180 1.695 1.00 0.00 H new ATOM 228 N GLN A 18 -3.431 12.612 3.898 1.00 0.00 N ATOM 229 CA GLN A 18 -4.276 13.798 3.974 1.00 0.00 C ATOM 230 C GLN A 18 -4.595 14.328 2.580 1.00 0.00 C ATOM 231 O GLN A 18 -5.395 15.251 2.425 1.00 0.00 O ATOM 232 CB GLN A 18 -3.588 14.887 4.801 1.00 0.00 C ATOM 233 CG GLN A 18 -2.414 15.539 4.091 1.00 0.00 C ATOM 234 CD GLN A 18 -1.661 16.511 4.980 1.00 0.00 C ATOM 235 OE1 GLN A 18 -2.265 17.331 5.673 1.00 0.00 O ATOM 236 NE2 GLN A 18 -0.337 16.423 4.965 1.00 0.00 N ATOM 0 H GLN A 18 -2.455 12.772 4.149 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.211 13.518 4.460 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.319 15.654 5.056 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.240 14.454 5.739 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.729 14.765 3.743 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.775 16.065 3.208 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.121 15.728 4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.222 17.050 5.543 1.00 0.00 H new ATOM 245 N HIS A 19 -3.967 13.738 1.569 1.00 0.00 N ATOM 246 CA HIS A 19 -4.186 14.151 0.188 1.00 0.00 C ATOM 247 C HIS A 19 -5.315 13.346 -0.449 1.00 0.00 C ATOM 248 O HIS A 19 -5.943 13.789 -1.408 1.00 0.00 O ATOM 249 CB HIS A 19 -2.903 13.983 -0.626 1.00 0.00 C ATOM 250 CG HIS A 19 -1.718 14.676 -0.027 1.00 0.00 C ATOM 251 ND1 HIS A 19 -0.532 14.031 0.252 1.00 0.00 N ATOM 252 CD2 HIS A 19 -1.542 15.965 0.345 1.00 0.00 C ATOM 253 CE1 HIS A 19 0.324 14.894 0.773 1.00 0.00 C ATOM 254 NE2 HIS A 19 -0.264 16.074 0.840 1.00 0.00 N ATOM 0 H HIS A 19 -3.302 12.972 1.680 1.00 0.00 H new ATOM 0 HA HIS A 19 -4.471 15.203 0.191 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.681 12.920 -0.723 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.068 14.368 -1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -2.269 16.760 0.268 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.332 14.671 1.090 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.161 16.928 1.201 1.00 0.00 H new ATOM 262 N GLY A 20 -5.567 12.158 0.094 1.00 0.00 N ATOM 263 CA GLY A 20 -6.618 11.309 -0.434 1.00 0.00 C ATOM 264 C GLY A 20 -6.076 10.143 -1.235 1.00 0.00 C ATOM 265 O GLY A 20 -6.834 9.409 -1.870 1.00 0.00 O ATOM 0 H GLY A 20 -5.062 11.769 0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.222 10.930 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.278 11.904 -1.066 1.00 0.00 H new ATOM 269 N ARG A 21 -4.758 9.971 -1.209 1.00 0.00 N ATOM 270 CA ARG A 21 -4.113 8.887 -1.941 1.00 0.00 C ATOM 271 C ARG A 21 -3.879 7.682 -1.035 1.00 0.00 C ATOM 272 O ARG A 21 -3.142 7.765 -0.052 1.00 0.00 O ATOM 273 CB ARG A 21 -2.784 9.361 -2.531 1.00 0.00 C ATOM 274 CG ARG A 21 -2.943 10.271 -3.738 1.00 0.00 C ATOM 275 CD ARG A 21 -1.789 10.107 -4.714 1.00 0.00 C ATOM 276 NE ARG A 21 -2.066 9.086 -5.722 1.00 0.00 N ATOM 277 CZ ARG A 21 -1.181 8.692 -6.631 1.00 0.00 C ATOM 278 NH1 ARG A 21 0.031 9.229 -6.659 1.00 0.00 N ATOM 279 NH2 ARG A 21 -1.507 7.757 -7.515 1.00 0.00 N ATOM 0 H ARG A 21 -4.116 10.569 -0.689 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.776 8.586 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.222 9.889 -1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -2.193 8.491 -2.818 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.883 10.047 -4.243 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.998 11.309 -3.408 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.593 11.059 -5.207 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.886 9.840 -4.166 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.989 8.652 -5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.286 9.947 -5.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.708 8.924 -7.358 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.438 7.340 -7.497 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.827 7.455 -8.213 1.00 0.00 H new ATOM 293 N VAL A 22 -4.512 6.564 -1.372 1.00 0.00 N ATOM 294 CA VAL A 22 -4.373 5.341 -0.589 1.00 0.00 C ATOM 295 C VAL A 22 -2.953 4.793 -0.676 1.00 0.00 C ATOM 296 O VAL A 22 -2.348 4.770 -1.748 1.00 0.00 O ATOM 297 CB VAL A 22 -5.359 4.256 -1.062 1.00 0.00 C ATOM 298 CG1 VAL A 22 -5.080 2.938 -0.357 1.00 0.00 C ATOM 299 CG2 VAL A 22 -6.794 4.704 -0.825 1.00 0.00 C ATOM 0 H VAL A 22 -5.126 6.479 -2.182 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.598 5.600 0.446 1.00 0.00 H new ATOM 0 HB VAL A 22 -5.221 4.104 -2.132 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.786 2.183 -0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -4.064 2.614 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.190 3.071 0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.479 3.927 -1.164 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.948 4.884 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.985 5.623 -1.380 1.00 0.00 H new ATOM 309 N TYR A 23 -2.426 4.350 0.461 1.00 0.00 N ATOM 310 CA TYR A 23 -1.076 3.802 0.515 1.00 0.00 C ATOM 311 C TYR A 23 -0.977 2.697 1.562 1.00 0.00 C ATOM 312 O TYR A 23 -1.601 2.772 2.621 1.00 0.00 O ATOM 313 CB TYR A 23 -0.066 4.909 0.827 1.00 0.00 C ATOM 314 CG TYR A 23 -0.185 5.456 2.232 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.395 4.794 3.307 1.00 0.00 C ATOM 316 CD2 TYR A 23 -0.874 6.635 2.484 1.00 0.00 C ATOM 317 CE1 TYR A 23 0.289 5.290 4.593 1.00 0.00 C ATOM 318 CE2 TYR A 23 -0.984 7.140 3.764 1.00 0.00 C ATOM 319 CZ TYR A 23 -0.400 6.463 4.817 1.00 0.00 C ATOM 320 OH TYR A 23 -0.507 6.961 6.095 1.00 0.00 O ATOM 0 H TYR A 23 -2.913 4.360 1.357 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.846 3.374 -0.461 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.942 4.522 0.681 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.201 5.724 0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.938 3.876 3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.332 7.167 1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.744 4.761 5.418 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.523 8.059 3.941 1.00 0.00 H new ATOM 0 HH TYR A 23 -1.023 7.794 6.079 1.00 0.00 H new ATOM 330 N TYR A 24 -0.189 1.673 1.259 1.00 0.00 N ATOM 331 CA TYR A 24 -0.008 0.550 2.173 1.00 0.00 C ATOM 332 C TYR A 24 1.254 0.728 3.010 1.00 0.00 C ATOM 333 O TYR A 24 2.190 1.419 2.607 1.00 0.00 O ATOM 334 CB TYR A 24 0.065 -0.763 1.393 1.00 0.00 C ATOM 335 CG TYR A 24 -0.999 -0.894 0.325 1.00 0.00 C ATOM 336 CD1 TYR A 24 -2.288 -0.422 0.541 1.00 0.00 C ATOM 337 CD2 TYR A 24 -0.714 -1.486 -0.898 1.00 0.00 C ATOM 338 CE1 TYR A 24 -3.263 -0.540 -0.430 1.00 0.00 C ATOM 339 CE2 TYR A 24 -1.683 -1.607 -1.876 1.00 0.00 C ATOM 340 CZ TYR A 24 -2.955 -1.133 -1.638 1.00 0.00 C ATOM 341 OH TYR A 24 -3.923 -1.250 -2.609 1.00 0.00 O ATOM 0 H TYR A 24 0.335 1.596 0.388 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.866 0.518 2.844 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.047 -0.845 0.927 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.028 -1.596 2.090 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.531 0.045 1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.282 -1.858 -1.088 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.261 -0.170 -0.245 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.445 -2.071 -2.822 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.543 -1.689 -3.398 1.00 0.00 H new ATOM 351 N VAL A 25 1.273 0.097 4.180 1.00 0.00 N ATOM 352 CA VAL A 25 2.421 0.181 5.077 1.00 0.00 C ATOM 353 C VAL A 25 2.882 -1.204 5.513 1.00 0.00 C ATOM 354 O VAL A 25 2.135 -1.944 6.154 1.00 0.00 O ATOM 355 CB VAL A 25 2.096 1.020 6.328 1.00 0.00 C ATOM 356 CG1 VAL A 25 3.364 1.331 7.107 1.00 0.00 C ATOM 357 CG2 VAL A 25 1.372 2.299 5.937 1.00 0.00 C ATOM 0 H VAL A 25 0.506 -0.478 4.529 1.00 0.00 H new ATOM 0 HA VAL A 25 3.222 0.668 4.520 1.00 0.00 H new ATOM 0 HB VAL A 25 1.437 0.439 6.973 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.114 1.924 7.987 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.837 0.400 7.419 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.051 1.892 6.474 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.150 2.880 6.832 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.005 2.886 5.271 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.442 2.049 5.427 1.00 0.00 H new ATOM 367 N ASP A 26 4.116 -1.549 5.162 1.00 0.00 N ATOM 368 CA ASP A 26 4.678 -2.847 5.518 1.00 0.00 C ATOM 369 C ASP A 26 5.291 -2.807 6.914 1.00 0.00 C ATOM 370 O ASP A 26 6.222 -2.045 7.174 1.00 0.00 O ATOM 371 CB ASP A 26 5.734 -3.266 4.495 1.00 0.00 C ATOM 372 CG ASP A 26 5.845 -4.772 4.363 1.00 0.00 C ATOM 373 OD1 ASP A 26 5.562 -5.478 5.354 1.00 0.00 O ATOM 374 OD2 ASP A 26 6.216 -5.246 3.268 1.00 0.00 O ATOM 0 H ASP A 26 4.746 -0.948 4.631 1.00 0.00 H new ATOM 0 HA ASP A 26 3.871 -3.580 5.516 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.486 -2.836 3.524 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.701 -2.857 4.787 1.00 0.00 H new ATOM 379 N HIS A 27 4.762 -3.634 7.811 1.00 0.00 N ATOM 380 CA HIS A 27 5.256 -3.694 9.181 1.00 0.00 C ATOM 381 C HIS A 27 6.523 -4.540 9.265 1.00 0.00 C ATOM 382 O HIS A 27 7.240 -4.505 10.265 1.00 0.00 O ATOM 383 CB HIS A 27 4.184 -4.268 10.108 1.00 0.00 C ATOM 384 CG HIS A 27 3.025 -3.344 10.329 1.00 0.00 C ATOM 385 ND1 HIS A 27 3.102 -2.219 11.124 1.00 0.00 N ATOM 386 CD2 HIS A 27 1.760 -3.382 9.853 1.00 0.00 C ATOM 387 CE1 HIS A 27 1.932 -1.607 11.128 1.00 0.00 C ATOM 388 NE2 HIS A 27 1.099 -2.291 10.364 1.00 0.00 N ATOM 0 H HIS A 27 3.991 -4.272 7.613 1.00 0.00 H new ATOM 0 HA HIS A 27 5.495 -2.679 9.499 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.816 -5.205 9.689 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.637 -4.506 11.070 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.346 -4.131 9.194 1.00 0.00 H new ATOM 0 HE1 HIS A 27 1.696 -0.700 11.665 1.00 0.00 H new ATOM 0 HE2 HIS A 27 0.125 -2.049 10.183 1.00 0.00 H new ATOM 396 N VAL A 28 6.792 -5.300 8.208 1.00 0.00 N ATOM 397 CA VAL A 28 7.973 -6.154 8.163 1.00 0.00 C ATOM 398 C VAL A 28 9.072 -5.527 7.311 1.00 0.00 C ATOM 399 O VAL A 28 10.254 -5.619 7.641 1.00 0.00 O ATOM 400 CB VAL A 28 7.636 -7.547 7.600 1.00 0.00 C ATOM 401 CG1 VAL A 28 8.880 -8.422 7.558 1.00 0.00 C ATOM 402 CG2 VAL A 28 6.539 -8.204 8.426 1.00 0.00 C ATOM 0 H VAL A 28 6.209 -5.342 7.372 1.00 0.00 H new ATOM 0 HA VAL A 28 8.327 -6.260 9.188 1.00 0.00 H new ATOM 0 HB VAL A 28 7.270 -7.429 6.580 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.622 -9.402 7.157 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.631 -7.956 6.921 1.00 0.00 H new ATOM 0 HG13 VAL A 28 9.279 -8.536 8.566 1.00 0.00 H new ATOM 0 HG21 VAL A 28 6.313 -9.188 8.014 1.00 0.00 H new ATOM 0 HG22 VAL A 28 6.875 -8.311 9.458 1.00 0.00 H new ATOM 0 HG23 VAL A 28 5.642 -7.585 8.399 1.00 0.00 H new ATOM 412 N GLU A 29 8.673 -4.890 6.214 1.00 0.00 N ATOM 413 CA GLU A 29 9.626 -4.248 5.315 1.00 0.00 C ATOM 414 C GLU A 29 9.817 -2.780 5.686 1.00 0.00 C ATOM 415 O GLU A 29 10.818 -2.162 5.321 1.00 0.00 O ATOM 416 CB GLU A 29 9.148 -4.361 3.867 1.00 0.00 C ATOM 417 CG GLU A 29 9.145 -5.786 3.337 1.00 0.00 C ATOM 418 CD GLU A 29 10.534 -6.279 2.980 1.00 0.00 C ATOM 419 OE1 GLU A 29 11.224 -6.807 3.877 1.00 0.00 O ATOM 420 OE2 GLU A 29 10.930 -6.138 1.805 1.00 0.00 O ATOM 0 H GLU A 29 7.698 -4.805 5.927 1.00 0.00 H new ATOM 0 HA GLU A 29 10.584 -4.758 5.415 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.140 -3.952 3.793 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.788 -3.748 3.233 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.710 -6.447 4.086 1.00 0.00 H new ATOM 0 HG3 GLU A 29 8.507 -5.840 2.455 1.00 0.00 H new ATOM 427 N LYS A 30 8.852 -2.228 6.413 1.00 0.00 N ATOM 428 CA LYS A 30 8.913 -0.833 6.834 1.00 0.00 C ATOM 429 C LYS A 30 9.013 0.096 5.627 1.00 0.00 C ATOM 430 O LYS A 30 9.928 0.913 5.536 1.00 0.00 O ATOM 431 CB LYS A 30 10.109 -0.611 7.762 1.00 0.00 C ATOM 432 CG LYS A 30 9.851 -1.030 9.199 1.00 0.00 C ATOM 433 CD LYS A 30 9.138 0.061 9.978 1.00 0.00 C ATOM 434 CE LYS A 30 10.121 1.050 10.583 1.00 0.00 C ATOM 435 NZ LYS A 30 9.428 2.158 11.295 1.00 0.00 N ATOM 0 H LYS A 30 8.017 -2.726 6.723 1.00 0.00 H new ATOM 0 HA LYS A 30 7.994 -0.602 7.373 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.964 -1.168 7.378 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.381 0.444 7.744 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.250 -1.939 9.212 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.797 -1.267 9.685 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.449 0.589 9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.539 -0.389 10.770 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.779 0.528 11.277 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.751 1.463 9.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.134 2.810 11.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 8.819 2.672 10.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.846 1.767 12.063 1.00 0.00 H new ATOM 449 N ARG A 31 8.064 -0.035 4.707 1.00 0.00 N ATOM 450 CA ARG A 31 8.045 0.793 3.506 1.00 0.00 C ATOM 451 C ARG A 31 6.634 1.295 3.213 1.00 0.00 C ATOM 452 O ARG A 31 5.648 0.622 3.518 1.00 0.00 O ATOM 453 CB ARG A 31 8.576 0.003 2.308 1.00 0.00 C ATOM 454 CG ARG A 31 8.020 -1.409 2.214 1.00 0.00 C ATOM 455 CD ARG A 31 8.456 -2.094 0.929 1.00 0.00 C ATOM 456 NE ARG A 31 7.669 -1.654 -0.220 1.00 0.00 N ATOM 457 CZ ARG A 31 7.682 -2.267 -1.398 1.00 0.00 C ATOM 458 NH1 ARG A 31 8.438 -3.342 -1.582 1.00 0.00 N ATOM 459 NH2 ARG A 31 6.937 -1.807 -2.395 1.00 0.00 N ATOM 0 H ARG A 31 7.298 -0.706 4.769 1.00 0.00 H new ATOM 0 HA ARG A 31 8.690 1.655 3.679 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.333 0.542 1.392 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.663 -0.047 2.370 1.00 0.00 H new ATOM 0 HG2 ARG A 31 8.357 -1.992 3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.931 -1.376 2.259 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.510 -1.886 0.747 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.359 -3.174 1.043 1.00 0.00 H new ATOM 0 HE ARG A 31 7.077 -0.831 -0.112 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.011 -3.699 -0.818 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.446 -3.811 -2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.354 -0.982 -2.257 1.00 0.00 H new ATOM 0 HH22 ARG A 31 6.948 -2.279 -3.299 1.00 0.00 H new ATOM 473 N THR A 32 6.544 2.481 2.621 1.00 0.00 N ATOM 474 CA THR A 32 5.254 3.073 2.289 1.00 0.00 C ATOM 475 C THR A 32 5.103 3.251 0.781 1.00 0.00 C ATOM 476 O THR A 32 5.991 3.788 0.117 1.00 0.00 O ATOM 477 CB THR A 32 5.071 4.440 2.977 1.00 0.00 C ATOM 478 OG1 THR A 32 6.334 5.104 3.093 1.00 0.00 O ATOM 479 CG2 THR A 32 4.452 4.272 4.356 1.00 0.00 C ATOM 0 H THR A 32 7.349 3.051 2.361 1.00 0.00 H new ATOM 0 HA THR A 32 4.488 2.387 2.650 1.00 0.00 H new ATOM 0 HB THR A 32 4.400 5.043 2.365 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.208 5.972 3.530 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.332 5.250 4.823 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.477 3.793 4.261 1.00 0.00 H new ATOM 0 HG23 THR A 32 5.102 3.652 4.974 1.00 0.00 H new ATOM 487 N THR A 33 3.974 2.798 0.247 1.00 0.00 N ATOM 488 CA THR A 33 3.705 2.907 -1.180 1.00 0.00 C ATOM 489 C THR A 33 2.225 3.155 -1.445 1.00 0.00 C ATOM 490 O THR A 33 1.362 2.533 -0.825 1.00 0.00 O ATOM 491 CB THR A 33 4.145 1.636 -1.932 1.00 0.00 C ATOM 492 OG1 THR A 33 3.679 1.683 -3.286 1.00 0.00 O ATOM 493 CG2 THR A 33 3.605 0.390 -1.249 1.00 0.00 C ATOM 0 H THR A 33 3.230 2.351 0.783 1.00 0.00 H new ATOM 0 HA THR A 33 4.282 3.756 -1.546 1.00 0.00 H new ATOM 0 HB THR A 33 5.234 1.593 -1.923 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.966 1.022 -3.410 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.928 -0.495 -1.798 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.983 0.342 -0.228 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.516 0.428 -1.231 1.00 0.00 H new ATOM 501 N TRP A 34 1.940 4.066 -2.368 1.00 0.00 N ATOM 502 CA TRP A 34 0.561 4.395 -2.716 1.00 0.00 C ATOM 503 C TRP A 34 -0.107 3.237 -3.448 1.00 0.00 C ATOM 504 O TRP A 34 -1.334 3.163 -3.524 1.00 0.00 O ATOM 505 CB TRP A 34 0.517 5.655 -3.582 1.00 0.00 C ATOM 506 CG TRP A 34 1.327 6.787 -3.023 1.00 0.00 C ATOM 507 CD1 TRP A 34 2.599 7.136 -3.377 1.00 0.00 C ATOM 508 CD2 TRP A 34 0.920 7.715 -2.012 1.00 0.00 C ATOM 509 NE1 TRP A 34 3.008 8.226 -2.646 1.00 0.00 N ATOM 510 CE2 TRP A 34 1.994 8.600 -1.802 1.00 0.00 C ATOM 511 CE3 TRP A 34 -0.249 7.885 -1.266 1.00 0.00 C ATOM 512 CZ2 TRP A 34 1.933 9.639 -0.877 1.00 0.00 C ATOM 513 CZ3 TRP A 34 -0.308 8.915 -0.347 1.00 0.00 C ATOM 514 CH2 TRP A 34 0.777 9.781 -0.160 1.00 0.00 C ATOM 0 H TRP A 34 2.643 4.590 -2.889 1.00 0.00 H new ATOM 0 HA TRP A 34 0.014 4.580 -1.791 1.00 0.00 H new ATOM 0 HB2 TRP A 34 0.882 5.414 -4.580 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -0.519 5.977 -3.690 1.00 0.00 H new ATOM 0 HD1 TRP A 34 3.196 6.630 -4.122 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.917 8.682 -2.719 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -1.091 7.223 -1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 2.768 10.308 -0.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -1.206 9.055 0.237 1.00 0.00 H new ATOM 0 HH2 TRP A 34 0.699 10.577 0.565 1.00 0.00 H new ATOM 525 N ASP A 35 0.705 2.335 -3.987 1.00 0.00 N ATOM 526 CA ASP A 35 0.192 1.179 -4.712 1.00 0.00 C ATOM 527 C ASP A 35 0.708 -0.120 -4.101 1.00 0.00 C ATOM 528 O ASP A 35 1.434 -0.105 -3.106 1.00 0.00 O ATOM 529 CB ASP A 35 0.593 1.257 -6.187 1.00 0.00 C ATOM 530 CG ASP A 35 -0.072 2.413 -6.906 1.00 0.00 C ATOM 531 OD1 ASP A 35 -1.280 2.310 -7.208 1.00 0.00 O ATOM 532 OD2 ASP A 35 0.616 3.423 -7.169 1.00 0.00 O ATOM 0 H ASP A 35 1.723 2.382 -3.935 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.895 1.188 -4.637 1.00 0.00 H new ATOM 0 HB2 ASP A 35 1.675 1.361 -6.261 1.00 0.00 H new ATOM 0 HB3 ASP A 35 0.328 0.323 -6.683 1.00 0.00 H new ATOM 537 N ARG A 36 0.328 -1.243 -4.701 1.00 0.00 N ATOM 538 CA ARG A 36 0.750 -2.551 -4.214 1.00 0.00 C ATOM 539 C ARG A 36 2.266 -2.701 -4.303 1.00 0.00 C ATOM 540 O ARG A 36 2.943 -1.984 -5.041 1.00 0.00 O ATOM 541 CB ARG A 36 0.069 -3.662 -5.016 1.00 0.00 C ATOM 542 CG ARG A 36 -1.297 -4.052 -4.478 1.00 0.00 C ATOM 543 CD ARG A 36 -1.977 -5.077 -5.372 1.00 0.00 C ATOM 544 NE ARG A 36 -1.122 -6.234 -5.626 1.00 0.00 N ATOM 545 CZ ARG A 36 -1.332 -7.101 -6.610 1.00 0.00 C ATOM 546 NH1 ARG A 36 -2.365 -6.944 -7.427 1.00 0.00 N ATOM 547 NH2 ARG A 36 -0.510 -8.128 -6.777 1.00 0.00 N ATOM 0 H ARG A 36 -0.272 -1.274 -5.526 1.00 0.00 H new ATOM 0 HA ARG A 36 0.454 -2.634 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.037 -3.338 -6.051 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.713 -4.542 -5.021 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.190 -4.459 -3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.925 -3.164 -4.398 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.905 -5.407 -4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.246 -4.610 -6.319 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.320 -6.384 -5.014 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.000 -6.156 -7.300 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.524 -7.611 -8.182 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.284 -8.253 -6.149 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.672 -8.793 -7.533 1.00 0.00 H new ATOM 561 N PRO A 37 2.813 -3.652 -3.532 1.00 0.00 N ATOM 562 CA PRO A 37 4.254 -3.918 -3.506 1.00 0.00 C ATOM 563 C PRO A 37 4.751 -4.546 -4.803 1.00 0.00 C ATOM 564 O PRO A 37 5.952 -4.565 -5.074 1.00 0.00 O ATOM 565 CB PRO A 37 4.412 -4.901 -2.343 1.00 0.00 C ATOM 566 CG PRO A 37 3.086 -5.573 -2.231 1.00 0.00 C ATOM 567 CD PRO A 37 2.066 -4.544 -2.627 1.00 0.00 C ATOM 0 HA PRO A 37 4.835 -3.003 -3.392 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.206 -5.622 -2.539 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.673 -4.383 -1.420 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.034 -6.445 -2.883 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.911 -5.924 -1.214 1.00 0.00 H new ATOM 0 HD2 PRO A 37 1.210 -4.998 -3.127 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.681 -4.006 -1.761 1.00 0.00 H new ATOM 575 N SER A 38 3.821 -5.057 -5.604 1.00 0.00 N ATOM 576 CA SER A 38 4.166 -5.689 -6.872 1.00 0.00 C ATOM 577 C SER A 38 4.053 -4.693 -8.023 1.00 0.00 C ATOM 578 O SER A 38 3.316 -4.915 -8.981 1.00 0.00 O ATOM 579 CB SER A 38 3.255 -6.890 -7.132 1.00 0.00 C ATOM 580 OG SER A 38 2.849 -7.495 -5.917 1.00 0.00 O ATOM 0 H SER A 38 2.822 -5.046 -5.397 1.00 0.00 H new ATOM 0 HA SER A 38 5.199 -6.032 -6.810 1.00 0.00 H new ATOM 0 HB2 SER A 38 2.377 -6.570 -7.693 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.779 -7.621 -7.749 1.00 0.00 H new ATOM 0 HG SER A 38 2.402 -8.346 -6.109 1.00 0.00 H new ATOM 586 N GLY A 39 4.791 -3.592 -7.919 1.00 0.00 N ATOM 587 CA GLY A 39 4.761 -2.578 -8.957 1.00 0.00 C ATOM 588 C GLY A 39 6.143 -2.063 -9.304 1.00 0.00 C ATOM 589 O GLY A 39 7.133 -2.384 -8.646 1.00 0.00 O ATOM 0 H GLY A 39 5.409 -3.384 -7.135 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.296 -2.992 -9.852 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.138 -1.746 -8.630 1.00 0.00 H new ATOM 593 N PRO A 40 6.225 -1.243 -10.362 1.00 0.00 N ATOM 594 CA PRO A 40 7.492 -0.665 -10.822 1.00 0.00 C ATOM 595 C PRO A 40 8.041 0.375 -9.851 1.00 0.00 C ATOM 596 O PRO A 40 7.338 1.309 -9.466 1.00 0.00 O ATOM 597 CB PRO A 40 7.121 -0.010 -12.154 1.00 0.00 C ATOM 598 CG PRO A 40 5.664 0.283 -12.039 1.00 0.00 C ATOM 599 CD PRO A 40 5.086 -0.817 -11.193 1.00 0.00 C ATOM 0 HA PRO A 40 8.276 -1.417 -10.906 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.696 0.901 -12.321 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.326 -0.675 -12.993 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.497 1.257 -11.580 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.192 0.309 -13.021 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.255 -0.461 -10.584 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.706 -1.636 -11.804 1.00 0.00 H new ATOM 607 N SER A 41 9.299 0.206 -9.459 1.00 0.00 N ATOM 608 CA SER A 41 9.941 1.130 -8.531 1.00 0.00 C ATOM 609 C SER A 41 11.315 1.548 -9.043 1.00 0.00 C ATOM 610 O SER A 41 11.717 1.182 -10.146 1.00 0.00 O ATOM 611 CB SER A 41 10.074 0.486 -7.149 1.00 0.00 C ATOM 612 OG SER A 41 11.121 -0.468 -7.129 1.00 0.00 O ATOM 0 H SER A 41 9.894 -0.562 -9.769 1.00 0.00 H new ATOM 0 HA SER A 41 9.316 2.020 -8.452 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.266 1.257 -6.402 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.135 0.005 -6.877 1.00 0.00 H new ATOM 0 HG SER A 41 11.186 -0.863 -6.235 1.00 0.00 H new ATOM 618 N SER A 42 12.033 2.320 -8.232 1.00 0.00 N ATOM 619 CA SER A 42 13.361 2.793 -8.604 1.00 0.00 C ATOM 620 C SER A 42 14.410 2.298 -7.613 1.00 0.00 C ATOM 621 O SER A 42 14.374 2.638 -6.432 1.00 0.00 O ATOM 622 CB SER A 42 13.382 4.321 -8.666 1.00 0.00 C ATOM 623 OG SER A 42 12.834 4.790 -9.886 1.00 0.00 O ATOM 0 H SER A 42 11.717 2.631 -7.313 1.00 0.00 H new ATOM 0 HA SER A 42 13.600 2.394 -9.590 1.00 0.00 H new ATOM 0 HB2 SER A 42 12.816 4.730 -7.829 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.407 4.678 -8.563 1.00 0.00 H new ATOM 0 HG SER A 42 12.857 5.770 -9.900 1.00 0.00 H new ATOM 629 N GLY A 43 15.347 1.492 -8.106 1.00 0.00 N ATOM 630 CA GLY A 43 16.393 0.963 -7.252 1.00 0.00 C ATOM 631 C GLY A 43 16.611 -0.524 -7.455 1.00 0.00 C ATOM 632 O GLY A 43 15.686 -1.301 -7.222 1.00 0.00 O ATOM 0 H GLY A 43 15.399 1.197 -9.081 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.324 1.494 -7.451 1.00 0.00 H new ATOM 0 HA3 GLY A 43 16.136 1.150 -6.209 1.00 0.00 H new TER 636 GLY A 43