USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 335 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 33 THR OG1 : rot 118:sc= 1.2 USER MOD Set 1.2: A 35 THR OG1 : rot 97:sc= 1.4 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -6.01! C(o=-3.4!,f=-1.5!) USER MOD Set 2.1: A 17 SER OG : rot 180:sc= -0.0795 USER MOD Set 2.2: A 31 HIS : no HD1:sc= -0.313 X(o=-0.39,f=-0.0049) USER MOD Set 3.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 26 LYS NZ :NH3+ -139:sc= -0.169 (180deg=-2.02!) 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 -57:sc= 0.00627 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl -146:sc= -0.496 (180deg=-1.94!) USER MOD Single : A 27 TYR OH : rot 15:sc= -0.238 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0.426 K(o=0.43,f=-1.5) USER MOD Single : A 34 ASN : amide:sc= -0.0954 K(o=-0.095,f=-1.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00488 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0308 USER MOD Single : A 40 HIS : no HD1:sc= -6.46! C(o=-6.5!,f=-12!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.404 -0.273 -11.888 1.00 0.00 N ATOM 2 CA GLY A 1 -12.707 -0.388 -11.258 1.00 0.00 C ATOM 3 C GLY A 1 -13.491 0.909 -11.307 1.00 0.00 C ATOM 4 O GLY A 1 -13.565 1.635 -10.316 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.908 -1.185 -11.828 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.523 -0.008 -12.887 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.846 0.457 -11.401 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.278 -1.173 -11.753 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.579 -0.693 -10.219 1.00 0.00 H new ATOM 8 N SER A 2 -14.078 1.200 -12.464 1.00 0.00 N ATOM 9 CA SER A 2 -14.855 2.420 -12.640 1.00 0.00 C ATOM 10 C SER A 2 -14.056 3.643 -12.200 1.00 0.00 C ATOM 11 O SER A 2 -14.585 4.544 -11.548 1.00 0.00 O ATOM 12 CB SER A 2 -16.161 2.338 -11.846 1.00 0.00 C ATOM 13 OG SER A 2 -17.064 1.424 -12.442 1.00 0.00 O ATOM 0 H SER A 2 -14.030 0.607 -13.293 1.00 0.00 H new ATOM 0 HA SER A 2 -15.088 2.522 -13.700 1.00 0.00 H new ATOM 0 HB2 SER A 2 -15.949 2.029 -10.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.620 3.325 -11.793 1.00 0.00 H new ATOM 0 HG SER A 2 -17.889 1.389 -11.915 1.00 0.00 H new ATOM 19 N SER A 3 -12.777 3.666 -12.561 1.00 0.00 N ATOM 20 CA SER A 3 -11.901 4.775 -12.200 1.00 0.00 C ATOM 21 C SER A 3 -11.725 4.860 -10.688 1.00 0.00 C ATOM 22 O SER A 3 -11.747 5.945 -10.107 1.00 0.00 O ATOM 23 CB SER A 3 -12.467 6.094 -12.733 1.00 0.00 C ATOM 24 OG SER A 3 -11.453 7.078 -12.839 1.00 0.00 O ATOM 0 H SER A 3 -12.324 2.930 -13.103 1.00 0.00 H new ATOM 0 HA SER A 3 -10.925 4.596 -12.652 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.922 5.930 -13.710 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.255 6.450 -12.070 1.00 0.00 H new ATOM 0 HG SER A 3 -11.028 7.205 -11.965 1.00 0.00 H new ATOM 30 N GLY A 4 -11.549 3.704 -10.053 1.00 0.00 N ATOM 31 CA GLY A 4 -11.372 3.667 -8.613 1.00 0.00 C ATOM 32 C GLY A 4 -9.917 3.536 -8.211 1.00 0.00 C ATOM 33 O GLY A 4 -9.019 3.783 -9.016 1.00 0.00 O ATOM 0 H GLY A 4 -11.526 2.793 -10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -11.786 4.576 -8.176 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.936 2.830 -8.202 1.00 0.00 H new ATOM 37 N SER A 5 -9.682 3.145 -6.963 1.00 0.00 N ATOM 38 CA SER A 5 -8.325 2.985 -6.454 1.00 0.00 C ATOM 39 C SER A 5 -8.065 1.539 -6.043 1.00 0.00 C ATOM 40 O SER A 5 -7.102 0.918 -6.492 1.00 0.00 O ATOM 41 CB SER A 5 -8.093 3.915 -5.262 1.00 0.00 C ATOM 42 OG SER A 5 -6.847 3.646 -4.640 1.00 0.00 O ATOM 0 H SER A 5 -10.414 2.933 -6.285 1.00 0.00 H new ATOM 0 HA SER A 5 -7.631 3.248 -7.252 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.120 4.952 -5.595 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.899 3.792 -4.538 1.00 0.00 H new ATOM 0 HG SER A 5 -6.722 4.254 -3.882 1.00 0.00 H new ATOM 48 N SER A 6 -8.933 1.008 -5.186 1.00 0.00 N ATOM 49 CA SER A 6 -8.796 -0.364 -4.711 1.00 0.00 C ATOM 50 C SER A 6 -8.512 -1.314 -5.870 1.00 0.00 C ATOM 51 O SER A 6 -9.291 -1.406 -6.818 1.00 0.00 O ATOM 52 CB SER A 6 -10.065 -0.801 -3.978 1.00 0.00 C ATOM 53 OG SER A 6 -10.089 -2.204 -3.791 1.00 0.00 O ATOM 0 H SER A 6 -9.738 1.507 -4.807 1.00 0.00 H new ATOM 0 HA SER A 6 -7.954 -0.401 -4.019 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.120 -0.301 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.942 -0.492 -4.547 1.00 0.00 H new ATOM 0 HG SER A 6 -10.910 -2.457 -3.319 1.00 0.00 H new ATOM 59 N GLY A 7 -7.389 -2.022 -5.786 1.00 0.00 N ATOM 60 CA GLY A 7 -7.021 -2.956 -6.834 1.00 0.00 C ATOM 61 C GLY A 7 -6.442 -4.244 -6.284 1.00 0.00 C ATOM 62 O GLY A 7 -7.088 -4.936 -5.497 1.00 0.00 O ATOM 0 H GLY A 7 -6.728 -1.965 -5.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.899 -3.185 -7.438 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.293 -2.487 -7.495 1.00 0.00 H new ATOM 66 N GLU A 8 -5.221 -4.568 -6.701 1.00 0.00 N ATOM 67 CA GLU A 8 -4.558 -5.784 -6.245 1.00 0.00 C ATOM 68 C GLU A 8 -4.144 -5.663 -4.782 1.00 0.00 C ATOM 69 O GLU A 8 -3.070 -5.146 -4.470 1.00 0.00 O ATOM 70 CB GLU A 8 -3.330 -6.076 -7.111 1.00 0.00 C ATOM 71 CG GLU A 8 -3.665 -6.735 -8.439 1.00 0.00 C ATOM 72 CD GLU A 8 -4.017 -5.727 -9.517 1.00 0.00 C ATOM 73 OE1 GLU A 8 -5.207 -5.366 -9.624 1.00 0.00 O ATOM 74 OE2 GLU A 8 -3.103 -5.302 -10.253 1.00 0.00 O ATOM 0 H GLU A 8 -4.673 -4.006 -7.352 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.265 -6.609 -6.337 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.800 -5.143 -7.301 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.649 -6.722 -6.556 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.815 -7.332 -8.769 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.501 -7.420 -8.300 1.00 0.00 H new ATOM 81 N ASP A 9 -5.002 -6.142 -3.889 1.00 0.00 N ATOM 82 CA ASP A 9 -4.727 -6.088 -2.458 1.00 0.00 C ATOM 83 C ASP A 9 -3.711 -7.155 -2.059 1.00 0.00 C ATOM 84 O ASP A 9 -3.916 -7.892 -1.094 1.00 0.00 O ATOM 85 CB ASP A 9 -6.018 -6.274 -1.660 1.00 0.00 C ATOM 86 CG ASP A 9 -5.801 -6.142 -0.166 1.00 0.00 C ATOM 87 OD1 ASP A 9 -5.262 -5.101 0.266 1.00 0.00 O ATOM 88 OD2 ASP A 9 -6.169 -7.079 0.573 1.00 0.00 O ATOM 0 H ASP A 9 -5.895 -6.572 -4.131 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.307 -5.108 -2.232 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.751 -5.535 -1.984 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.437 -7.256 -1.878 1.00 0.00 H new ATOM 93 N LEU A 10 -2.618 -7.232 -2.809 1.00 0.00 N ATOM 94 CA LEU A 10 -1.569 -8.209 -2.535 1.00 0.00 C ATOM 95 C LEU A 10 -1.308 -8.322 -1.036 1.00 0.00 C ATOM 96 O LEU A 10 -1.600 -7.412 -0.260 1.00 0.00 O ATOM 97 CB LEU A 10 -0.279 -7.821 -3.261 1.00 0.00 C ATOM 98 CG LEU A 10 -0.220 -8.160 -4.750 1.00 0.00 C ATOM 99 CD1 LEU A 10 1.175 -7.906 -5.301 1.00 0.00 C ATOM 100 CD2 LEU A 10 -0.632 -9.606 -4.986 1.00 0.00 C ATOM 0 H LEU A 10 -2.434 -6.630 -3.612 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.906 -9.179 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.130 -6.747 -3.147 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.557 -8.313 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.921 -7.513 -5.277 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.198 -8.153 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.433 -6.856 -5.167 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.895 -8.527 -4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.584 -9.829 -6.052 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.043 -10.270 -4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.651 -9.757 -4.630 1.00 0.00 H new ATOM 112 N PRO A 11 -0.743 -9.465 -0.619 1.00 0.00 N ATOM 113 CA PRO A 11 -0.428 -9.723 0.789 1.00 0.00 C ATOM 114 C PRO A 11 0.720 -8.856 1.295 1.00 0.00 C ATOM 115 O PRO A 11 1.879 -9.273 1.282 1.00 0.00 O ATOM 116 CB PRO A 11 -0.026 -11.200 0.797 1.00 0.00 C ATOM 117 CG PRO A 11 0.454 -11.470 -0.587 1.00 0.00 C ATOM 118 CD PRO A 11 -0.369 -10.593 -1.489 1.00 0.00 C ATOM 0 HA PRO A 11 -1.268 -9.492 1.444 1.00 0.00 H new ATOM 0 HB2 PRO A 11 0.756 -11.393 1.532 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.871 -11.839 1.055 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.516 -11.242 -0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.329 -12.522 -0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.202 -10.260 -2.356 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.247 -11.117 -1.867 1.00 0.00 H new ATOM 126 N LEU A 12 0.392 -7.648 1.739 1.00 0.00 N ATOM 127 CA LEU A 12 1.396 -6.722 2.250 1.00 0.00 C ATOM 128 C LEU A 12 2.423 -7.451 3.111 1.00 0.00 C ATOM 129 O LEU A 12 2.115 -8.430 3.793 1.00 0.00 O ATOM 130 CB LEU A 12 0.728 -5.611 3.063 1.00 0.00 C ATOM 131 CG LEU A 12 -0.048 -4.566 2.262 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.906 -3.715 3.184 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.906 -3.693 1.461 1.00 0.00 C ATOM 0 H LEU A 12 -0.562 -7.287 1.755 1.00 0.00 H new ATOM 0 HA LEU A 12 1.913 -6.280 1.398 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.046 -6.071 3.778 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.497 -5.099 3.641 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.706 -5.085 1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.451 -2.977 2.595 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.615 -4.352 3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.269 -3.205 3.906 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.337 -2.955 0.897 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.589 -3.183 2.140 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.477 -4.315 0.772 1.00 0.00 H new ATOM 145 N PRO A 13 3.672 -6.965 3.083 1.00 0.00 N ATOM 146 CA PRO A 13 4.769 -7.554 3.857 1.00 0.00 C ATOM 147 C PRO A 13 4.609 -7.325 5.356 1.00 0.00 C ATOM 148 O PRO A 13 3.785 -6.525 5.801 1.00 0.00 O ATOM 149 CB PRO A 13 6.007 -6.821 3.333 1.00 0.00 C ATOM 150 CG PRO A 13 5.490 -5.520 2.823 1.00 0.00 C ATOM 151 CD PRO A 13 4.111 -5.802 2.293 1.00 0.00 C ATOM 0 HA PRO A 13 4.816 -8.637 3.738 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.743 -6.672 4.123 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.498 -7.389 2.543 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.458 -4.774 3.617 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.136 -5.123 2.040 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.446 -4.949 2.430 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.128 -6.025 1.226 1.00 0.00 H new ATOM 159 N PRO A 14 5.414 -8.040 6.154 1.00 0.00 N ATOM 160 CA PRO A 14 5.381 -7.931 7.616 1.00 0.00 C ATOM 161 C PRO A 14 5.919 -6.592 8.109 1.00 0.00 C ATOM 162 O PRO A 14 7.125 -6.350 8.088 1.00 0.00 O ATOM 163 CB PRO A 14 6.287 -9.074 8.078 1.00 0.00 C ATOM 164 CG PRO A 14 7.213 -9.310 6.934 1.00 0.00 C ATOM 165 CD PRO A 14 6.421 -9.011 5.693 1.00 0.00 C ATOM 0 HA PRO A 14 4.365 -7.990 8.006 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.834 -8.805 8.981 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.709 -9.968 8.310 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.090 -8.666 7.002 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.573 -10.339 6.929 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.050 -8.594 4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.956 -9.910 5.287 1.00 0.00 H new ATOM 173 N GLY A 15 5.016 -5.724 8.555 1.00 0.00 N ATOM 174 CA GLY A 15 5.419 -4.419 9.047 1.00 0.00 C ATOM 175 C GLY A 15 4.662 -3.288 8.381 1.00 0.00 C ATOM 176 O GLY A 15 4.669 -2.157 8.867 1.00 0.00 O ATOM 0 H GLY A 15 4.012 -5.901 8.584 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.258 -4.375 10.124 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.488 -4.285 8.879 1.00 0.00 H new ATOM 180 N TRP A 16 4.008 -3.592 7.267 1.00 0.00 N ATOM 181 CA TRP A 16 3.243 -2.590 6.531 1.00 0.00 C ATOM 182 C TRP A 16 1.779 -2.604 6.955 1.00 0.00 C ATOM 183 O TRP A 16 1.294 -3.590 7.511 1.00 0.00 O ATOM 184 CB TRP A 16 3.354 -2.838 5.027 1.00 0.00 C ATOM 185 CG TRP A 16 4.651 -2.368 4.441 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.903 -2.808 4.762 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.823 -1.365 3.433 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.843 -2.140 4.015 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.206 -1.250 3.192 1.00 0.00 C ATOM 190 CE3 TRP A 16 3.943 -0.555 2.710 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.727 -0.357 2.259 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.462 0.331 1.785 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.843 0.425 1.565 1.00 0.00 C ATOM 0 H TRP A 16 3.991 -4.524 6.852 1.00 0.00 H new ATOM 0 HA TRP A 16 3.659 -1.609 6.762 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.241 -3.905 4.833 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.531 -2.333 4.521 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.122 -3.570 5.496 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.852 -2.284 4.065 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.877 -0.620 2.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.791 -0.284 2.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.791 0.962 1.221 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.217 1.127 0.835 1.00 0.00 H new ATOM 204 N SER A 17 1.080 -1.506 6.690 1.00 0.00 N ATOM 205 CA SER A 17 -0.330 -1.392 7.048 1.00 0.00 C ATOM 206 C SER A 17 -1.047 -0.413 6.123 1.00 0.00 C ATOM 207 O SER A 17 -0.629 0.734 5.969 1.00 0.00 O ATOM 208 CB SER A 17 -0.473 -0.936 8.500 1.00 0.00 C ATOM 209 OG SER A 17 0.161 -1.844 9.385 1.00 0.00 O ATOM 0 H SER A 17 1.466 -0.682 6.229 1.00 0.00 H new ATOM 0 HA SER A 17 -0.789 -2.374 6.936 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.037 0.056 8.618 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.529 -0.852 8.756 1.00 0.00 H new ATOM 0 HG SER A 17 0.057 -1.529 10.307 1.00 0.00 H new ATOM 215 N VAL A 18 -2.131 -0.876 5.509 1.00 0.00 N ATOM 216 CA VAL A 18 -2.909 -0.043 4.599 1.00 0.00 C ATOM 217 C VAL A 18 -4.036 0.672 5.337 1.00 0.00 C ATOM 218 O VAL A 18 -4.599 0.142 6.294 1.00 0.00 O ATOM 219 CB VAL A 18 -3.509 -0.874 3.450 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.631 -1.764 3.964 1.00 0.00 C ATOM 221 CG2 VAL A 18 -4.006 0.036 2.337 1.00 0.00 C ATOM 0 H VAL A 18 -2.491 -1.823 5.625 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.224 0.696 4.183 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.727 -1.515 3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.043 -2.344 3.138 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.239 -2.441 4.723 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.416 -1.145 4.400 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.427 -0.568 1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.773 0.704 2.728 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.175 0.625 1.950 1.00 0.00 H new ATOM 231 N ASP A 19 -4.360 1.878 4.884 1.00 0.00 N ATOM 232 CA ASP A 19 -5.420 2.666 5.501 1.00 0.00 C ATOM 233 C ASP A 19 -6.074 3.591 4.478 1.00 0.00 C ATOM 234 O ASP A 19 -5.396 4.180 3.636 1.00 0.00 O ATOM 235 CB ASP A 19 -4.865 3.486 6.666 1.00 0.00 C ATOM 236 CG ASP A 19 -5.907 3.752 7.735 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.817 2.912 7.899 1.00 0.00 O ATOM 238 OD2 ASP A 19 -5.812 4.799 8.408 1.00 0.00 O ATOM 0 H ASP A 19 -3.904 2.331 4.092 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.176 1.978 5.880 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.021 2.957 7.109 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.484 4.435 6.289 1.00 0.00 H new ATOM 243 N TRP A 20 -7.394 3.712 4.556 1.00 0.00 N ATOM 244 CA TRP A 20 -8.140 4.564 3.636 1.00 0.00 C ATOM 245 C TRP A 20 -8.393 5.936 4.250 1.00 0.00 C ATOM 246 O TRP A 20 -8.905 6.045 5.365 1.00 0.00 O ATOM 247 CB TRP A 20 -9.468 3.905 3.262 1.00 0.00 C ATOM 248 CG TRP A 20 -9.308 2.696 2.391 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.376 2.652 1.029 1.00 0.00 C ATOM 250 CD2 TRP A 20 -9.053 1.355 2.826 1.00 0.00 C ATOM 251 NE1 TRP A 20 -9.179 1.365 0.589 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.978 0.551 1.672 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.879 0.757 4.076 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.739 -0.819 1.734 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.642 -0.604 4.137 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.572 -1.379 2.972 1.00 0.00 C ATOM 0 H TRP A 20 -7.970 3.231 5.247 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.542 4.695 2.734 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.993 3.620 4.174 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.095 4.634 2.748 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.558 3.504 0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -9.182 1.065 -0.386 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.929 1.347 4.979 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.687 -1.419 0.837 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.509 -1.077 5.099 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.383 -2.439 3.052 1.00 0.00 H new ATOM 267 N THR A 21 -8.033 6.984 3.516 1.00 0.00 N ATOM 268 CA THR A 21 -8.221 8.350 3.990 1.00 0.00 C ATOM 269 C THR A 21 -9.651 8.823 3.752 1.00 0.00 C ATOM 270 O THR A 21 -10.415 8.178 3.034 1.00 0.00 O ATOM 271 CB THR A 21 -7.249 9.324 3.296 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.568 9.427 1.905 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.809 8.857 3.458 1.00 0.00 C ATOM 0 H THR A 21 -7.610 6.913 2.591 1.00 0.00 H new ATOM 0 HA THR A 21 -8.016 8.344 5.061 1.00 0.00 H new ATOM 0 HB THR A 21 -7.353 10.302 3.765 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.947 10.049 1.472 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.140 9.560 2.960 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.560 8.808 4.518 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.695 7.869 3.012 1.00 0.00 H new ATOM 281 N MET A 22 -10.005 9.951 4.359 1.00 0.00 N ATOM 282 CA MET A 22 -11.343 10.509 4.210 1.00 0.00 C ATOM 283 C MET A 22 -11.781 10.492 2.749 1.00 0.00 C ATOM 284 O MET A 22 -12.798 9.891 2.404 1.00 0.00 O ATOM 285 CB MET A 22 -11.384 11.941 4.749 1.00 0.00 C ATOM 286 CG MET A 22 -11.558 12.017 6.257 1.00 0.00 C ATOM 287 SD MET A 22 -10.803 13.490 6.971 1.00 0.00 S ATOM 288 CE MET A 22 -9.117 13.321 6.390 1.00 0.00 C ATOM 0 H MET A 22 -9.384 10.496 4.958 1.00 0.00 H new ATOM 0 HA MET A 22 -12.033 9.891 4.785 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.462 12.452 4.472 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.202 12.478 4.269 1.00 0.00 H new ATOM 0 HG2 MET A 22 -12.621 12.006 6.497 1.00 0.00 H new ATOM 0 HG3 MET A 22 -11.119 11.130 6.714 1.00 0.00 H new ATOM 0 HE1 MET A 22 -8.432 13.713 7.142 1.00 0.00 H new ATOM 0 HE2 MET A 22 -8.897 12.268 6.213 1.00 0.00 H new ATOM 0 HE3 MET A 22 -8.995 13.879 5.461 1.00 0.00 H new ATOM 298 N ARG A 23 -11.008 11.156 1.896 1.00 0.00 N ATOM 299 CA ARG A 23 -11.317 11.216 0.473 1.00 0.00 C ATOM 300 C ARG A 23 -11.732 9.845 -0.053 1.00 0.00 C ATOM 301 O ARG A 23 -12.676 9.727 -0.834 1.00 0.00 O ATOM 302 CB ARG A 23 -10.109 11.731 -0.312 1.00 0.00 C ATOM 303 CG ARG A 23 -10.476 12.388 -1.633 1.00 0.00 C ATOM 304 CD ARG A 23 -11.064 13.774 -1.422 1.00 0.00 C ATOM 305 NE ARG A 23 -11.036 14.573 -2.643 1.00 0.00 N ATOM 306 CZ ARG A 23 -11.764 15.670 -2.822 1.00 0.00 C ATOM 307 NH1 ARG A 23 -12.573 16.096 -1.862 1.00 0.00 N ATOM 308 NH2 ARG A 23 -11.684 16.343 -3.962 1.00 0.00 N ATOM 0 H ARG A 23 -10.163 11.660 2.166 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.151 11.905 0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.566 12.449 0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.431 10.900 -0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.590 12.460 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.195 11.764 -2.164 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.092 13.682 -1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.507 14.289 -0.639 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.423 14.273 -3.401 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.638 15.581 -0.984 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.131 16.938 -2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.063 16.019 -4.703 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.244 17.185 -4.098 1.00 0.00 H new ATOM 322 N GLY A 24 -11.018 8.810 0.381 1.00 0.00 N ATOM 323 CA GLY A 24 -11.327 7.462 -0.057 1.00 0.00 C ATOM 324 C GLY A 24 -10.174 6.815 -0.798 1.00 0.00 C ATOM 325 O GLY A 24 -10.380 5.931 -1.630 1.00 0.00 O ATOM 0 H GLY A 24 -10.232 8.882 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.586 6.852 0.809 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.204 7.486 -0.704 1.00 0.00 H new ATOM 329 N ARG A 25 -8.957 7.257 -0.498 1.00 0.00 N ATOM 330 CA ARG A 25 -7.767 6.716 -1.144 1.00 0.00 C ATOM 331 C ARG A 25 -7.080 5.691 -0.248 1.00 0.00 C ATOM 332 O ARG A 25 -6.982 5.876 0.966 1.00 0.00 O ATOM 333 CB ARG A 25 -6.792 7.844 -1.489 1.00 0.00 C ATOM 334 CG ARG A 25 -7.115 8.550 -2.794 1.00 0.00 C ATOM 335 CD ARG A 25 -6.352 9.860 -2.922 1.00 0.00 C ATOM 336 NE ARG A 25 -6.415 10.400 -4.278 1.00 0.00 N ATOM 337 CZ ARG A 25 -7.466 11.051 -4.762 1.00 0.00 C ATOM 338 NH1 ARG A 25 -8.538 11.243 -4.005 1.00 0.00 N ATOM 339 NH2 ARG A 25 -7.448 11.512 -6.006 1.00 0.00 N ATOM 0 H ARG A 25 -8.769 7.988 0.188 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.077 6.218 -2.063 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.794 8.575 -0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.783 7.436 -1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.866 7.899 -3.632 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.186 8.745 -2.848 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.762 10.588 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.310 9.702 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.607 10.270 -4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.556 10.890 -3.048 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.344 11.744 -4.380 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.626 11.366 -6.592 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.256 12.012 -6.376 1.00 0.00 H new ATOM 353 N LYS A 26 -6.604 4.607 -0.853 1.00 0.00 N ATOM 354 CA LYS A 26 -5.925 3.552 -0.111 1.00 0.00 C ATOM 355 C LYS A 26 -4.412 3.733 -0.170 1.00 0.00 C ATOM 356 O LYS A 26 -3.804 3.620 -1.235 1.00 0.00 O ATOM 357 CB LYS A 26 -6.307 2.180 -0.672 1.00 0.00 C ATOM 358 CG LYS A 26 -5.615 1.023 0.027 1.00 0.00 C ATOM 359 CD LYS A 26 -5.406 -0.152 -0.913 1.00 0.00 C ATOM 360 CE LYS A 26 -6.588 -1.111 -0.877 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.778 -1.804 -2.182 1.00 0.00 N ATOM 0 H LYS A 26 -6.676 4.437 -1.856 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.240 3.613 0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.386 2.051 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.063 2.150 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.652 1.355 0.416 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.211 0.704 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.264 0.215 -1.930 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.496 -0.684 -0.636 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.432 -1.851 -0.092 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.494 -0.562 -0.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.793 -1.857 -2.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.288 -1.274 -2.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.386 -2.766 -2.125 1.00 0.00 H new ATOM 375 N TYR A 27 -3.810 4.014 0.980 1.00 0.00 N ATOM 376 CA TYR A 27 -2.367 4.212 1.059 1.00 0.00 C ATOM 377 C TYR A 27 -1.731 3.206 2.013 1.00 0.00 C ATOM 378 O TYR A 27 -2.318 2.843 3.033 1.00 0.00 O ATOM 379 CB TYR A 27 -2.052 5.636 1.517 1.00 0.00 C ATOM 380 CG TYR A 27 -2.358 5.886 2.977 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.668 6.042 3.414 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.340 5.965 3.918 1.00 0.00 C ATOM 383 CE1 TYR A 27 -3.954 6.270 4.747 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.616 6.191 5.253 1.00 0.00 C ATOM 385 CZ TYR A 27 -2.925 6.343 5.661 1.00 0.00 C ATOM 386 OH TYR A 27 -3.204 6.570 6.990 1.00 0.00 O ATOM 0 H TYR A 27 -4.298 4.110 1.870 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.949 4.056 0.065 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.997 5.842 1.335 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.623 6.338 0.910 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.476 5.984 2.700 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.314 5.848 3.601 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.977 6.390 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.812 6.248 5.972 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.158 6.419 7.154 1.00 0.00 H new ATOM 396 N TYR A 28 -0.526 2.759 1.674 1.00 0.00 N ATOM 397 CA TYR A 28 0.190 1.793 2.499 1.00 0.00 C ATOM 398 C TYR A 28 1.274 2.481 3.324 1.00 0.00 C ATOM 399 O TYR A 28 2.084 3.242 2.794 1.00 0.00 O ATOM 400 CB TYR A 28 0.813 0.706 1.621 1.00 0.00 C ATOM 401 CG TYR A 28 -0.082 0.254 0.491 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.150 -0.605 0.725 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.139 0.683 -0.812 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.971 -1.021 -0.306 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.677 0.273 -1.849 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.730 -0.580 -1.591 1.00 0.00 C ATOM 407 OH TYR A 28 -2.545 -0.992 -2.620 1.00 0.00 O ATOM 0 H TYR A 28 -0.025 3.050 0.834 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.524 1.334 3.182 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.749 1.079 1.205 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.061 -0.154 2.243 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.341 -0.953 1.729 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.964 1.349 -1.018 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.797 -1.688 -0.107 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.492 0.618 -2.855 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.240 -0.590 -3.460 1.00 0.00 H new ATOM 417 N ILE A 29 1.282 2.204 4.624 1.00 0.00 N ATOM 418 CA ILE A 29 2.267 2.793 5.523 1.00 0.00 C ATOM 419 C ILE A 29 3.360 1.789 5.874 1.00 0.00 C ATOM 420 O ILE A 29 3.082 0.618 6.136 1.00 0.00 O ATOM 421 CB ILE A 29 1.612 3.298 6.822 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.535 4.337 6.506 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.665 3.884 7.752 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.595 4.359 7.511 1.00 0.00 C ATOM 0 H ILE A 29 0.618 1.576 5.078 1.00 0.00 H new ATOM 0 HA ILE A 29 2.710 3.639 4.997 1.00 0.00 H new ATOM 0 HB ILE A 29 1.139 2.455 7.325 1.00 0.00 H new ATOM 0 HG12 ILE A 29 0.995 5.325 6.466 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.126 4.135 5.516 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.187 4.237 8.666 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.399 3.117 7.999 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.163 4.718 7.258 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.322 5.119 7.224 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.080 3.383 7.534 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.198 4.591 8.499 1.00 0.00 H new ATOM 436 N ASP A 30 4.604 2.255 5.879 1.00 0.00 N ATOM 437 CA ASP A 30 5.740 1.400 6.201 1.00 0.00 C ATOM 438 C ASP A 30 6.272 1.707 7.597 1.00 0.00 C ATOM 439 O ASP A 30 6.829 2.778 7.840 1.00 0.00 O ATOM 440 CB ASP A 30 6.852 1.581 5.167 1.00 0.00 C ATOM 441 CG ASP A 30 7.771 0.378 5.088 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.752 -0.446 6.027 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.509 0.259 4.088 1.00 0.00 O ATOM 0 H ASP A 30 4.851 3.221 5.664 1.00 0.00 H new ATOM 0 HA ASP A 30 5.401 0.364 6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.408 1.760 4.188 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.437 2.466 5.418 1.00 0.00 H new ATOM 448 N HIS A 31 6.098 0.758 8.514 1.00 0.00 N ATOM 449 CA HIS A 31 6.561 0.928 9.886 1.00 0.00 C ATOM 450 C HIS A 31 8.045 0.596 10.005 1.00 0.00 C ATOM 451 O HIS A 31 8.711 1.015 10.950 1.00 0.00 O ATOM 452 CB HIS A 31 5.751 0.041 10.832 1.00 0.00 C ATOM 453 CG HIS A 31 4.321 0.462 10.971 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.934 1.604 11.643 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.181 -0.110 10.518 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.617 1.713 11.598 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.137 0.685 10.921 1.00 0.00 N ATOM 0 H HIS A 31 5.640 -0.135 8.331 1.00 0.00 H new ATOM 0 HA HIS A 31 6.418 1.972 10.165 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.785 -0.987 10.471 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.221 0.049 11.816 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.107 -1.023 9.946 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.033 2.507 12.039 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.151 0.510 10.729 1.00 0.00 H new ATOM 465 N ASN A 32 8.557 -0.159 9.038 1.00 0.00 N ATOM 466 CA ASN A 32 9.962 -0.549 9.033 1.00 0.00 C ATOM 467 C ASN A 32 10.850 0.625 8.635 1.00 0.00 C ATOM 468 O ASN A 32 11.940 0.808 9.181 1.00 0.00 O ATOM 469 CB ASN A 32 10.185 -1.719 8.075 1.00 0.00 C ATOM 470 CG ASN A 32 9.080 -2.755 8.159 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.967 -3.479 9.148 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.260 -2.830 7.118 1.00 0.00 N ATOM 0 H ASN A 32 8.019 -0.513 8.247 1.00 0.00 H new ATOM 0 HA ASN A 32 10.231 -0.859 10.043 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.249 -1.342 7.054 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.141 -2.192 8.300 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.498 -3.508 7.117 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.392 -2.209 6.319 1.00 0.00 H new ATOM 479 N THR A 33 10.379 1.422 7.681 1.00 0.00 N ATOM 480 CA THR A 33 11.129 2.578 7.210 1.00 0.00 C ATOM 481 C THR A 33 10.452 3.880 7.624 1.00 0.00 C ATOM 482 O THR A 33 11.073 4.942 7.622 1.00 0.00 O ATOM 483 CB THR A 33 11.286 2.559 5.678 1.00 0.00 C ATOM 484 OG1 THR A 33 10.002 2.653 5.052 1.00 0.00 O ATOM 485 CG2 THR A 33 11.987 1.288 5.222 1.00 0.00 C ATOM 0 H THR A 33 9.480 1.287 7.219 1.00 0.00 H new ATOM 0 HA THR A 33 12.116 2.523 7.670 1.00 0.00 H new ATOM 0 HB THR A 33 11.894 3.415 5.387 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.956 3.475 4.521 1.00 0.00 H new ATOM 0 HG21 THR A 33 12.087 1.297 4.137 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.976 1.235 5.677 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.401 0.420 5.525 1.00 0.00 H new ATOM 493 N ASN A 34 9.174 3.790 7.978 1.00 0.00 N ATOM 494 CA ASN A 34 8.412 4.962 8.394 1.00 0.00 C ATOM 495 C ASN A 34 8.068 5.841 7.196 1.00 0.00 C ATOM 496 O ASN A 34 8.247 7.059 7.233 1.00 0.00 O ATOM 497 CB ASN A 34 9.203 5.771 9.424 1.00 0.00 C ATOM 498 CG ASN A 34 8.327 6.736 10.198 1.00 0.00 C ATOM 499 OD1 ASN A 34 7.101 6.715 10.075 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.952 7.588 11.002 1.00 0.00 N ATOM 0 H ASN A 34 8.645 2.918 7.985 1.00 0.00 H new ATOM 0 HA ASN A 34 7.483 4.618 8.848 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.691 5.089 10.120 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.992 6.327 8.917 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.415 8.261 11.549 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.969 7.570 11.073 1.00 0.00 H new ATOM 507 N THR A 35 7.573 5.216 6.132 1.00 0.00 N ATOM 508 CA THR A 35 7.204 5.939 4.923 1.00 0.00 C ATOM 509 C THR A 35 5.936 5.365 4.303 1.00 0.00 C ATOM 510 O THR A 35 5.650 4.175 4.438 1.00 0.00 O ATOM 511 CB THR A 35 8.336 5.902 3.878 1.00 0.00 C ATOM 512 OG1 THR A 35 8.858 4.573 3.770 1.00 0.00 O ATOM 513 CG2 THR A 35 9.453 6.862 4.255 1.00 0.00 C ATOM 0 H THR A 35 7.419 4.209 6.084 1.00 0.00 H new ATOM 0 HA THR A 35 7.024 6.973 5.217 1.00 0.00 H new ATOM 0 HB THR A 35 7.924 6.210 2.917 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.438 4.117 3.011 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.240 6.818 3.502 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.058 7.877 4.308 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.863 6.581 5.225 1.00 0.00 H new ATOM 521 N THR A 36 5.176 6.217 3.622 1.00 0.00 N ATOM 522 CA THR A 36 3.938 5.794 2.980 1.00 0.00 C ATOM 523 C THR A 36 4.119 5.648 1.474 1.00 0.00 C ATOM 524 O THR A 36 4.995 6.280 0.881 1.00 0.00 O ATOM 525 CB THR A 36 2.795 6.788 3.254 1.00 0.00 C ATOM 526 OG1 THR A 36 3.274 8.132 3.129 1.00 0.00 O ATOM 527 CG2 THR A 36 2.216 6.579 4.646 1.00 0.00 C ATOM 0 H THR A 36 5.397 7.205 3.501 1.00 0.00 H new ATOM 0 HA THR A 36 3.678 4.825 3.406 1.00 0.00 H new ATOM 0 HB THR A 36 2.008 6.613 2.520 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.541 8.758 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.410 7.293 4.816 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.826 5.565 4.729 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.997 6.729 5.391 1.00 0.00 H new ATOM 535 N HIS A 37 3.288 4.813 0.860 1.00 0.00 N ATOM 536 CA HIS A 37 3.357 4.587 -0.579 1.00 0.00 C ATOM 537 C HIS A 37 1.963 4.381 -1.165 1.00 0.00 C ATOM 538 O HIS A 37 1.209 3.519 -0.710 1.00 0.00 O ATOM 539 CB HIS A 37 4.235 3.372 -0.884 1.00 0.00 C ATOM 540 CG HIS A 37 5.564 3.407 -0.197 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.764 3.405 -0.877 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.880 3.445 1.119 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.759 3.440 -0.010 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.250 3.465 1.208 1.00 0.00 N ATOM 0 H HIS A 37 2.559 4.282 1.336 1.00 0.00 H new ATOM 0 HA HIS A 37 3.799 5.471 -1.040 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.705 2.467 -0.586 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.393 3.309 -1.961 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.867 3.380 -1.892 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.184 3.457 1.945 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.811 3.447 -0.255 1.00 0.00 H new ATOM 552 N TRP A 38 1.626 5.177 -2.172 1.00 0.00 N ATOM 553 CA TRP A 38 0.322 5.083 -2.818 1.00 0.00 C ATOM 554 C TRP A 38 0.125 3.709 -3.449 1.00 0.00 C ATOM 555 O TRP A 38 -0.958 3.128 -3.369 1.00 0.00 O ATOM 556 CB TRP A 38 0.177 6.172 -3.882 1.00 0.00 C ATOM 557 CG TRP A 38 0.003 7.545 -3.307 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.808 8.629 -3.516 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.039 7.980 -2.428 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.329 9.711 -2.819 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.804 9.340 -2.145 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.149 7.355 -1.854 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.639 10.082 -1.312 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.975 8.091 -1.027 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.717 9.444 -0.763 1.00 0.00 C ATOM 0 H TRP A 38 2.238 5.895 -2.560 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.444 5.225 -2.056 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.059 6.163 -4.523 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.679 5.940 -4.515 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.691 8.634 -4.138 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.749 10.640 -2.805 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.358 6.314 -2.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.442 11.124 -1.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.834 7.617 -0.576 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.383 9.993 -0.113 1.00 0.00 H new ATOM 576 N SER A 39 1.178 3.195 -4.077 1.00 0.00 N ATOM 577 CA SER A 39 1.119 1.889 -4.725 1.00 0.00 C ATOM 578 C SER A 39 1.684 0.804 -3.813 1.00 0.00 C ATOM 579 O SER A 39 2.462 1.086 -2.901 1.00 0.00 O ATOM 580 CB SER A 39 1.892 1.917 -6.045 1.00 0.00 C ATOM 581 OG SER A 39 3.065 2.703 -5.933 1.00 0.00 O ATOM 0 H SER A 39 2.082 3.662 -4.151 1.00 0.00 H new ATOM 0 HA SER A 39 0.074 1.658 -4.929 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.158 0.901 -6.336 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.256 2.318 -6.834 1.00 0.00 H new ATOM 0 HG SER A 39 3.542 2.703 -6.789 1.00 0.00 H new ATOM 587 N HIS A 40 1.287 -0.439 -4.067 1.00 0.00 N ATOM 588 CA HIS A 40 1.753 -1.568 -3.270 1.00 0.00 C ATOM 589 C HIS A 40 3.276 -1.649 -3.282 1.00 0.00 C ATOM 590 O HIS A 40 3.927 -1.417 -4.302 1.00 0.00 O ATOM 591 CB HIS A 40 1.157 -2.873 -3.799 1.00 0.00 C ATOM 592 CG HIS A 40 0.958 -3.913 -2.739 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.907 -4.866 -2.433 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.087 -4.145 -1.911 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.452 -5.641 -1.464 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.245 -5.224 -1.129 1.00 0.00 N ATOM 0 H HIS A 40 0.644 -0.690 -4.818 1.00 0.00 H new ATOM 0 HA HIS A 40 1.423 -1.417 -2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.198 -2.660 -4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.812 -3.275 -4.572 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -1.010 -3.586 -1.872 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.978 -6.474 -1.021 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.345 -5.636 -0.407 1.00 0.00 H new ATOM 604 N PRO A 41 3.861 -1.984 -2.122 1.00 0.00 N ATOM 605 CA PRO A 41 5.314 -2.104 -1.974 1.00 0.00 C ATOM 606 C PRO A 41 5.877 -3.309 -2.719 1.00 0.00 C ATOM 607 O PRO A 41 7.078 -3.385 -2.981 1.00 0.00 O ATOM 608 CB PRO A 41 5.504 -2.272 -0.465 1.00 0.00 C ATOM 609 CG PRO A 41 4.219 -2.852 0.016 1.00 0.00 C ATOM 610 CD PRO A 41 3.148 -2.275 -0.867 1.00 0.00 C ATOM 0 HA PRO A 41 5.838 -1.244 -2.391 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.344 -2.931 -0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.712 -1.317 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.234 -3.940 -0.048 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.043 -2.597 1.061 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.332 -2.981 -1.023 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.712 -1.374 -0.434 1.00 0.00 H new ATOM 618 N LEU A 42 5.002 -4.249 -3.059 1.00 0.00 N ATOM 619 CA LEU A 42 5.411 -5.452 -3.776 1.00 0.00 C ATOM 620 C LEU A 42 5.285 -5.258 -5.283 1.00 0.00 C ATOM 621 O LEU A 42 6.002 -5.885 -6.062 1.00 0.00 O ATOM 622 CB LEU A 42 4.565 -6.647 -3.332 1.00 0.00 C ATOM 623 CG LEU A 42 4.498 -6.898 -1.825 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.647 -8.124 -1.526 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.896 -7.066 -1.250 1.00 0.00 C ATOM 0 H LEU A 42 4.005 -4.201 -2.850 1.00 0.00 H new ATOM 0 HA LEU A 42 6.457 -5.647 -3.540 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.550 -6.506 -3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.957 -7.543 -3.812 1.00 0.00 H new ATOM 0 HG LEU A 42 4.033 -6.033 -1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.610 -8.288 -0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.637 -7.967 -1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.084 -8.997 -2.011 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.829 -7.244 -0.177 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.387 -7.914 -1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.476 -6.161 -1.432 1.00 0.00 H new ATOM 637 N GLU A 43 4.370 -4.382 -5.687 1.00 0.00 N ATOM 638 CA GLU A 43 4.152 -4.104 -7.102 1.00 0.00 C ATOM 639 C GLU A 43 5.352 -3.380 -7.706 1.00 0.00 C ATOM 640 O GLU A 43 5.966 -3.862 -8.658 1.00 0.00 O ATOM 641 CB GLU A 43 2.888 -3.263 -7.291 1.00 0.00 C ATOM 642 CG GLU A 43 1.603 -4.072 -7.237 1.00 0.00 C ATOM 643 CD GLU A 43 0.417 -3.323 -7.811 1.00 0.00 C ATOM 644 OE1 GLU A 43 0.435 -3.022 -9.022 1.00 0.00 O ATOM 645 OE2 GLU A 43 -0.530 -3.039 -7.047 1.00 0.00 O ATOM 0 H GLU A 43 3.769 -3.853 -5.055 1.00 0.00 H new ATOM 0 HA GLU A 43 4.027 -5.056 -7.617 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.855 -2.494 -6.520 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.944 -2.750 -8.251 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.741 -5.003 -7.787 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.391 -4.342 -6.202 1.00 0.00 H new ATOM 652 N SER A 44 5.681 -2.221 -7.145 1.00 0.00 N ATOM 653 CA SER A 44 6.804 -1.428 -7.630 1.00 0.00 C ATOM 654 C SER A 44 8.111 -1.890 -6.991 1.00 0.00 C ATOM 655 O SER A 44 8.522 -1.375 -5.952 1.00 0.00 O ATOM 656 CB SER A 44 6.575 0.055 -7.334 1.00 0.00 C ATOM 657 OG SER A 44 5.610 0.607 -8.214 1.00 0.00 O ATOM 0 H SER A 44 5.185 -1.810 -6.354 1.00 0.00 H new ATOM 0 HA SER A 44 6.877 -1.568 -8.708 1.00 0.00 H new ATOM 0 HB2 SER A 44 6.243 0.176 -6.303 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.515 0.598 -7.433 1.00 0.00 H new ATOM 0 HG SER A 44 5.480 1.555 -8.004 1.00 0.00 H new ATOM 663 N GLY A 45 8.758 -2.865 -7.621 1.00 0.00 N ATOM 664 CA GLY A 45 10.011 -3.381 -7.100 1.00 0.00 C ATOM 665 C GLY A 45 10.256 -4.823 -7.500 1.00 0.00 C ATOM 666 O GLY A 45 10.291 -5.724 -6.663 1.00 0.00 O ATOM 0 H GLY A 45 8.437 -3.307 -8.483 1.00 0.00 H new ATOM 0 HA2 GLY A 45 10.833 -2.763 -7.461 1.00 0.00 H new ATOM 0 HA3 GLY A 45 10.008 -3.304 -6.013 1.00 0.00 H new ATOM 670 N PRO A 46 10.427 -5.057 -8.810 1.00 0.00 N ATOM 671 CA PRO A 46 10.671 -6.398 -9.349 1.00 0.00 C ATOM 672 C PRO A 46 12.049 -6.932 -8.973 1.00 0.00 C ATOM 673 O PRO A 46 12.801 -6.280 -8.248 1.00 0.00 O ATOM 674 CB PRO A 46 10.570 -6.195 -10.862 1.00 0.00 C ATOM 675 CG PRO A 46 10.909 -4.760 -11.076 1.00 0.00 C ATOM 676 CD PRO A 46 10.396 -4.030 -9.866 1.00 0.00 C ATOM 0 HA PRO A 46 9.966 -7.130 -8.956 1.00 0.00 H new ATOM 0 HB2 PRO A 46 11.260 -6.848 -11.396 1.00 0.00 H new ATOM 0 HB3 PRO A 46 9.568 -6.424 -11.226 1.00 0.00 H new ATOM 0 HG2 PRO A 46 11.985 -4.625 -11.186 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.445 -4.381 -11.987 1.00 0.00 H new ATOM 0 HD2 PRO A 46 11.025 -3.176 -9.615 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.388 -3.647 -10.025 1.00 0.00 H new ATOM 684 N SER A 47 12.372 -8.122 -9.469 1.00 0.00 N ATOM 685 CA SER A 47 13.659 -8.745 -9.183 1.00 0.00 C ATOM 686 C SER A 47 14.423 -9.033 -10.472 1.00 0.00 C ATOM 687 O SER A 47 13.906 -9.682 -11.381 1.00 0.00 O ATOM 688 CB SER A 47 13.457 -10.042 -8.396 1.00 0.00 C ATOM 689 OG SER A 47 14.699 -10.663 -8.111 1.00 0.00 O ATOM 0 H SER A 47 11.761 -8.674 -10.071 1.00 0.00 H new ATOM 0 HA SER A 47 14.245 -8.050 -8.582 1.00 0.00 H new ATOM 0 HB2 SER A 47 12.931 -9.829 -7.465 1.00 0.00 H new ATOM 0 HB3 SER A 47 12.828 -10.724 -8.968 1.00 0.00 H new ATOM 0 HG SER A 47 14.544 -11.489 -7.606 1.00 0.00 H new ATOM 695 N SER A 48 15.657 -8.545 -10.542 1.00 0.00 N ATOM 696 CA SER A 48 16.492 -8.745 -11.720 1.00 0.00 C ATOM 697 C SER A 48 17.638 -9.708 -11.417 1.00 0.00 C ATOM 698 O SER A 48 18.775 -9.486 -11.830 1.00 0.00 O ATOM 699 CB SER A 48 17.051 -7.408 -12.210 1.00 0.00 C ATOM 700 OG SER A 48 17.770 -6.749 -11.182 1.00 0.00 O ATOM 0 H SER A 48 16.101 -8.008 -9.797 1.00 0.00 H new ATOM 0 HA SER A 48 15.872 -9.180 -12.504 1.00 0.00 H new ATOM 0 HB2 SER A 48 17.705 -7.575 -13.066 1.00 0.00 H new ATOM 0 HB3 SER A 48 16.234 -6.772 -12.552 1.00 0.00 H new ATOM 0 HG SER A 48 18.119 -5.898 -11.520 1.00 0.00 H new ATOM 706 N GLY A 49 17.328 -10.778 -10.692 1.00 0.00 N ATOM 707 CA GLY A 49 18.340 -11.758 -10.345 1.00 0.00 C ATOM 708 C GLY A 49 18.475 -12.847 -11.390 1.00 0.00 C ATOM 709 O GLY A 49 19.394 -13.664 -11.331 1.00 0.00 O ATOM 0 H GLY A 49 16.394 -10.984 -10.339 1.00 0.00 H new ATOM 0 HA2 GLY A 49 19.300 -11.256 -10.221 1.00 0.00 H new ATOM 0 HA3 GLY A 49 18.090 -12.209 -9.385 1.00 0.00 H new TER 713 GLY A 49