USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 323 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 30 THR OG1 : rot -88:sc= 2.28 USER MOD Set 1.2: A 32 THR OG1 : rot 80:sc= 1.19 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.121 USER MOD Single : A 6 GLN : amide:sc= -2.63! K(o=-2.6!,f=-0.45) USER MOD Single : A 7 SER OG : rot 180:sc= 0.101 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0.0806 K(o=0.081,f=-3.4!) USER MOD Single : A 28 HIS : no HD1:sc= 0.999 K(o=1,f=-4.7!) USER MOD Single : A 29 ASN : amide:sc= 0.963 K(o=0.96,f=-0.25) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.00222 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -122:sc= 1.14 (180deg=-0.79) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.340 -9.554 -16.246 1.00 0.00 N ATOM 2 CA GLY A 1 -21.721 -9.904 -15.830 1.00 0.00 C ATOM 3 C GLY A 1 -22.632 -8.699 -15.866 1.00 0.00 C ATOM 4 O GLY A 1 -22.653 -7.971 -16.857 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.741 -10.403 -16.210 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.354 -9.181 -17.217 1.00 0.00 H new ATOM 0 H3 GLY A 1 -19.956 -8.832 -15.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.115 -10.679 -16.488 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.704 -10.319 -14.822 1.00 0.00 H new ATOM 10 N SER A 2 -23.385 -8.489 -14.792 1.00 0.00 N ATOM 11 CA SER A 2 -24.209 -7.293 -14.655 1.00 0.00 C ATOM 12 C SER A 2 -23.372 -6.017 -14.831 1.00 0.00 C ATOM 13 O SER A 2 -23.724 -5.159 -15.639 1.00 0.00 O ATOM 14 CB SER A 2 -24.926 -7.295 -13.303 1.00 0.00 C ATOM 15 OG SER A 2 -25.052 -8.616 -12.807 1.00 0.00 O ATOM 0 H SER A 2 -23.442 -9.132 -14.002 1.00 0.00 H new ATOM 0 HA SER A 2 -24.960 -7.304 -15.445 1.00 0.00 H new ATOM 0 HB2 SER A 2 -24.371 -6.685 -12.590 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.913 -6.845 -13.408 1.00 0.00 H new ATOM 0 HG SER A 2 -25.511 -8.598 -11.941 1.00 0.00 H new ATOM 21 N PRO A 3 -22.251 -5.861 -14.091 1.00 0.00 N ATOM 22 CA PRO A 3 -21.345 -4.732 -14.301 1.00 0.00 C ATOM 23 C PRO A 3 -20.533 -4.889 -15.585 1.00 0.00 C ATOM 24 O PRO A 3 -20.211 -6.009 -15.993 1.00 0.00 O ATOM 25 CB PRO A 3 -20.430 -4.769 -13.077 1.00 0.00 C ATOM 26 CG PRO A 3 -20.429 -6.195 -12.649 1.00 0.00 C ATOM 27 CD PRO A 3 -21.789 -6.735 -12.991 1.00 0.00 C ATOM 0 HA PRO A 3 -21.881 -3.789 -14.410 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -19.424 -4.429 -13.324 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -20.801 -4.118 -12.285 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -19.647 -6.755 -13.162 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -20.233 -6.281 -11.580 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -21.738 -7.778 -13.304 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -22.463 -6.691 -12.136 1.00 0.00 H new ATOM 35 N GLY A 4 -20.211 -3.768 -16.217 1.00 0.00 N ATOM 36 CA GLY A 4 -19.451 -3.798 -17.449 1.00 0.00 C ATOM 37 C GLY A 4 -17.960 -3.933 -17.204 1.00 0.00 C ATOM 38 O GLY A 4 -17.538 -4.407 -16.146 1.00 0.00 O ATOM 0 H GLY A 4 -20.465 -2.834 -15.895 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.793 -4.631 -18.064 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.643 -2.886 -18.014 1.00 0.00 H new ATOM 42 N ILE A 5 -17.164 -3.502 -18.173 1.00 0.00 N ATOM 43 CA ILE A 5 -15.719 -3.635 -18.093 1.00 0.00 C ATOM 44 C ILE A 5 -15.135 -2.638 -17.102 1.00 0.00 C ATOM 45 O ILE A 5 -15.031 -1.439 -17.382 1.00 0.00 O ATOM 46 CB ILE A 5 -15.054 -3.454 -19.477 1.00 0.00 C ATOM 47 CG1 ILE A 5 -15.422 -4.625 -20.390 1.00 0.00 C ATOM 48 CG2 ILE A 5 -13.539 -3.336 -19.344 1.00 0.00 C ATOM 49 CD1 ILE A 5 -14.936 -5.968 -19.889 1.00 0.00 C ATOM 0 H ILE A 5 -17.498 -3.055 -19.027 1.00 0.00 H new ATOM 0 HA ILE A 5 -15.508 -4.645 -17.743 1.00 0.00 H new ATOM 0 HB ILE A 5 -15.424 -2.529 -19.920 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -16.506 -4.660 -20.501 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -15.006 -4.445 -21.381 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -13.096 -3.210 -20.332 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -13.294 -2.474 -18.723 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -13.143 -4.240 -18.882 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -15.235 -6.748 -20.589 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.849 -5.953 -19.805 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -15.373 -6.171 -18.911 1.00 0.00 H new ATOM 61 N GLN A 6 -14.771 -3.149 -15.940 1.00 0.00 N ATOM 62 CA GLN A 6 -14.154 -2.348 -14.896 1.00 0.00 C ATOM 63 C GLN A 6 -13.112 -3.180 -14.161 1.00 0.00 C ATOM 64 O GLN A 6 -13.450 -4.147 -13.478 1.00 0.00 O ATOM 65 CB GLN A 6 -15.209 -1.835 -13.916 1.00 0.00 C ATOM 66 CG GLN A 6 -15.661 -0.414 -14.209 1.00 0.00 C ATOM 67 CD GLN A 6 -17.149 -0.310 -14.496 1.00 0.00 C ATOM 68 OE1 GLN A 6 -17.734 0.770 -14.420 1.00 0.00 O ATOM 69 NE2 GLN A 6 -17.774 -1.429 -14.828 1.00 0.00 N ATOM 0 H GLN A 6 -14.894 -4.131 -15.692 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.668 -1.487 -15.354 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -16.074 -2.497 -13.945 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -14.807 -1.880 -12.904 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -15.416 0.222 -13.358 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -15.104 -0.031 -15.064 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -17.256 -2.306 -14.881 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -18.774 -1.414 -15.031 1.00 0.00 H new ATOM 78 N SER A 7 -11.847 -2.833 -14.333 1.00 0.00 N ATOM 79 CA SER A 7 -10.771 -3.563 -13.683 1.00 0.00 C ATOM 80 C SER A 7 -10.628 -3.145 -12.224 1.00 0.00 C ATOM 81 O SER A 7 -10.263 -2.003 -11.921 1.00 0.00 O ATOM 82 CB SER A 7 -9.460 -3.329 -14.426 1.00 0.00 C ATOM 83 OG SER A 7 -9.654 -2.472 -15.544 1.00 0.00 O ATOM 0 H SER A 7 -11.541 -2.053 -14.915 1.00 0.00 H new ATOM 0 HA SER A 7 -11.015 -4.625 -13.709 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.728 -2.889 -13.749 1.00 0.00 H new ATOM 0 HB3 SER A 7 -9.052 -4.283 -14.761 1.00 0.00 H new ATOM 0 HG SER A 7 -8.799 -2.335 -16.004 1.00 0.00 H new ATOM 89 N PHE A 8 -10.922 -4.071 -11.327 1.00 0.00 N ATOM 90 CA PHE A 8 -10.775 -3.827 -9.905 1.00 0.00 C ATOM 91 C PHE A 8 -9.499 -4.497 -9.396 1.00 0.00 C ATOM 92 O PHE A 8 -8.406 -4.227 -9.896 1.00 0.00 O ATOM 93 CB PHE A 8 -11.997 -4.343 -9.138 1.00 0.00 C ATOM 94 CG PHE A 8 -13.246 -3.546 -9.376 1.00 0.00 C ATOM 95 CD1 PHE A 8 -13.465 -2.357 -8.697 1.00 0.00 C ATOM 96 CD2 PHE A 8 -14.205 -3.984 -10.277 1.00 0.00 C ATOM 97 CE1 PHE A 8 -14.615 -1.623 -8.913 1.00 0.00 C ATOM 98 CE2 PHE A 8 -15.356 -3.252 -10.496 1.00 0.00 C ATOM 99 CZ PHE A 8 -15.561 -2.070 -9.813 1.00 0.00 C ATOM 0 H PHE A 8 -11.265 -5.002 -11.561 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.702 -2.752 -9.738 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -12.180 -5.380 -9.421 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.773 -4.338 -8.071 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.729 -2.001 -7.992 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -14.050 -4.908 -10.814 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -14.774 -0.699 -8.377 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -16.095 -3.604 -11.201 1.00 0.00 H new ATOM 0 HZ PHE A 8 -16.460 -1.496 -9.983 1.00 0.00 H new ATOM 109 N LEU A 9 -9.641 -5.372 -8.408 1.00 0.00 N ATOM 110 CA LEU A 9 -8.513 -6.087 -7.844 1.00 0.00 C ATOM 111 C LEU A 9 -8.889 -7.540 -7.598 1.00 0.00 C ATOM 112 O LEU A 9 -10.072 -7.873 -7.527 1.00 0.00 O ATOM 113 CB LEU A 9 -8.079 -5.445 -6.527 1.00 0.00 C ATOM 114 CG LEU A 9 -8.178 -3.924 -6.473 1.00 0.00 C ATOM 115 CD1 LEU A 9 -8.706 -3.466 -5.124 1.00 0.00 C ATOM 116 CD2 LEU A 9 -6.826 -3.298 -6.755 1.00 0.00 C ATOM 0 H LEU A 9 -10.538 -5.602 -7.980 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.686 -6.040 -8.552 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.687 -5.860 -5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.047 -5.732 -6.326 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.880 -3.598 -7.241 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.768 -2.378 -5.108 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.697 -3.889 -4.959 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.032 -3.802 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.912 -2.212 -6.713 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.107 -3.634 -6.008 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.486 -3.597 -7.747 1.00 0.00 H new ATOM 128 N PRO A 10 -7.891 -8.427 -7.478 1.00 0.00 N ATOM 129 CA PRO A 10 -8.124 -9.835 -7.149 1.00 0.00 C ATOM 130 C PRO A 10 -8.765 -9.987 -5.772 1.00 0.00 C ATOM 131 O PRO A 10 -8.585 -9.131 -4.901 1.00 0.00 O ATOM 132 CB PRO A 10 -6.720 -10.456 -7.162 1.00 0.00 C ATOM 133 CG PRO A 10 -5.875 -9.492 -7.922 1.00 0.00 C ATOM 134 CD PRO A 10 -6.461 -8.137 -7.659 1.00 0.00 C ATOM 0 HA PRO A 10 -8.808 -10.314 -7.849 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -6.342 -10.598 -6.149 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.727 -11.436 -7.640 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -4.837 -9.539 -7.594 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.883 -9.721 -8.988 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.027 -7.674 -6.772 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.289 -7.454 -8.491 1.00 0.00 H new ATOM 142 N PRO A 11 -9.533 -11.069 -5.565 1.00 0.00 N ATOM 143 CA PRO A 11 -10.184 -11.347 -4.280 1.00 0.00 C ATOM 144 C PRO A 11 -9.220 -11.243 -3.103 1.00 0.00 C ATOM 145 O PRO A 11 -8.235 -11.984 -3.024 1.00 0.00 O ATOM 146 CB PRO A 11 -10.676 -12.784 -4.443 1.00 0.00 C ATOM 147 CG PRO A 11 -10.896 -12.941 -5.906 1.00 0.00 C ATOM 148 CD PRO A 11 -9.838 -12.105 -6.573 1.00 0.00 C ATOM 0 HA PRO A 11 -10.975 -10.630 -4.059 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.941 -13.499 -4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.596 -12.954 -3.883 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -10.813 -13.986 -6.204 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.894 -12.607 -6.189 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.956 -12.696 -6.821 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.200 -11.666 -7.503 1.00 0.00 H new ATOM 156 N GLY A 12 -9.497 -10.319 -2.196 1.00 0.00 N ATOM 157 CA GLY A 12 -8.638 -10.129 -1.047 1.00 0.00 C ATOM 158 C GLY A 12 -8.107 -8.713 -0.942 1.00 0.00 C ATOM 159 O GLY A 12 -7.725 -8.272 0.140 1.00 0.00 O ATOM 0 H GLY A 12 -10.304 -9.696 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.191 -10.373 -0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.800 -10.824 -1.106 1.00 0.00 H new ATOM 163 N TRP A 13 -8.076 -8.000 -2.060 1.00 0.00 N ATOM 164 CA TRP A 13 -7.560 -6.637 -2.070 1.00 0.00 C ATOM 165 C TRP A 13 -8.625 -5.634 -1.644 1.00 0.00 C ATOM 166 O TRP A 13 -9.757 -5.659 -2.135 1.00 0.00 O ATOM 167 CB TRP A 13 -7.030 -6.277 -3.452 1.00 0.00 C ATOM 168 CG TRP A 13 -5.706 -6.899 -3.752 1.00 0.00 C ATOM 169 CD1 TRP A 13 -5.489 -8.122 -4.309 1.00 0.00 C ATOM 170 CD2 TRP A 13 -4.414 -6.335 -3.505 1.00 0.00 C ATOM 171 NE1 TRP A 13 -4.145 -8.352 -4.434 1.00 0.00 N ATOM 172 CE2 TRP A 13 -3.462 -7.273 -3.943 1.00 0.00 C ATOM 173 CE3 TRP A 13 -3.969 -5.130 -2.962 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -2.094 -7.045 -3.851 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -2.610 -4.904 -2.868 1.00 0.00 C ATOM 176 CH2 TRP A 13 -1.686 -5.857 -3.311 1.00 0.00 C ATOM 0 H TRP A 13 -8.399 -8.339 -2.966 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.743 -6.590 -1.350 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.752 -6.593 -4.205 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -6.942 -5.193 -3.530 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -6.265 -8.811 -4.609 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.722 -9.192 -4.829 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.675 -4.387 -2.621 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.380 -7.779 -4.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.254 -3.976 -2.445 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.630 -5.650 -3.225 1.00 0.00 H new ATOM 187 N GLU A 14 -8.255 -4.767 -0.716 1.00 0.00 N ATOM 188 CA GLU A 14 -9.158 -3.745 -0.208 1.00 0.00 C ATOM 189 C GLU A 14 -8.503 -2.368 -0.278 1.00 0.00 C ATOM 190 O GLU A 14 -7.504 -2.115 0.394 1.00 0.00 O ATOM 191 CB GLU A 14 -9.536 -4.067 1.234 1.00 0.00 C ATOM 192 CG GLU A 14 -10.974 -3.738 1.574 1.00 0.00 C ATOM 193 CD GLU A 14 -11.408 -4.343 2.889 1.00 0.00 C ATOM 194 OE1 GLU A 14 -10.590 -4.384 3.832 1.00 0.00 O ATOM 195 OE2 GLU A 14 -12.562 -4.796 2.981 1.00 0.00 O ATOM 0 H GLU A 14 -7.326 -4.751 -0.295 1.00 0.00 H new ATOM 0 HA GLU A 14 -10.056 -3.732 -0.825 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -9.362 -5.127 1.418 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -8.878 -3.515 1.905 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -11.096 -2.656 1.617 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -11.625 -4.100 0.778 1.00 0.00 H new ATOM 202 N MET A 15 -9.058 -1.483 -1.093 1.00 0.00 N ATOM 203 CA MET A 15 -8.508 -0.142 -1.234 1.00 0.00 C ATOM 204 C MET A 15 -9.253 0.866 -0.368 1.00 0.00 C ATOM 205 O MET A 15 -10.483 0.867 -0.300 1.00 0.00 O ATOM 206 CB MET A 15 -8.513 0.307 -2.702 1.00 0.00 C ATOM 207 CG MET A 15 -9.875 0.701 -3.254 1.00 0.00 C ATOM 208 SD MET A 15 -10.555 -0.525 -4.390 1.00 0.00 S ATOM 209 CE MET A 15 -11.506 0.523 -5.487 1.00 0.00 C ATOM 0 H MET A 15 -9.883 -1.667 -1.663 1.00 0.00 H new ATOM 0 HA MET A 15 -7.475 -0.181 -0.888 1.00 0.00 H new ATOM 0 HB2 MET A 15 -7.836 1.155 -2.808 1.00 0.00 H new ATOM 0 HB3 MET A 15 -8.111 -0.500 -3.314 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.569 0.846 -2.426 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.790 1.658 -3.769 1.00 0.00 H new ATOM 0 HE1 MET A 15 -11.989 -0.090 -6.248 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.265 1.055 -4.914 1.00 0.00 H new ATOM 0 HE3 MET A 15 -10.843 1.243 -5.968 1.00 0.00 H new ATOM 219 N ARG A 16 -8.490 1.706 0.312 1.00 0.00 N ATOM 220 CA ARG A 16 -9.040 2.787 1.114 1.00 0.00 C ATOM 221 C ARG A 16 -8.218 4.044 0.879 1.00 0.00 C ATOM 222 O ARG A 16 -7.000 3.968 0.735 1.00 0.00 O ATOM 223 CB ARG A 16 -9.029 2.418 2.598 1.00 0.00 C ATOM 224 CG ARG A 16 -10.097 1.409 2.983 1.00 0.00 C ATOM 225 CD ARG A 16 -9.484 0.141 3.559 1.00 0.00 C ATOM 226 NE ARG A 16 -9.328 0.220 5.013 1.00 0.00 N ATOM 227 CZ ARG A 16 -9.797 -0.687 5.868 1.00 0.00 C ATOM 228 NH1 ARG A 16 -10.411 -1.775 5.426 1.00 0.00 N ATOM 229 NH2 ARG A 16 -9.638 -0.506 7.173 1.00 0.00 N ATOM 0 H ARG A 16 -7.471 1.658 0.324 1.00 0.00 H new ATOM 0 HA ARG A 16 -10.074 2.963 0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -8.050 2.014 2.856 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.166 3.323 3.190 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.772 1.853 3.715 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -10.696 1.160 2.107 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.113 -0.713 3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.511 -0.033 3.099 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.827 1.022 5.396 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.528 -1.923 4.424 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.767 -2.464 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.158 0.325 7.518 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.996 -1.198 7.831 1.00 0.00 H new ATOM 243 N ILE A 17 -8.863 5.193 0.833 1.00 0.00 N ATOM 244 CA ILE A 17 -8.160 6.428 0.514 1.00 0.00 C ATOM 245 C ILE A 17 -7.680 7.130 1.776 1.00 0.00 C ATOM 246 O ILE A 17 -8.484 7.581 2.591 1.00 0.00 O ATOM 247 CB ILE A 17 -9.034 7.405 -0.301 1.00 0.00 C ATOM 248 CG1 ILE A 17 -10.084 6.648 -1.130 1.00 0.00 C ATOM 249 CG2 ILE A 17 -8.153 8.268 -1.194 1.00 0.00 C ATOM 250 CD1 ILE A 17 -9.517 5.911 -2.328 1.00 0.00 C ATOM 0 H ILE A 17 -9.862 5.301 1.010 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.303 6.140 -0.094 1.00 0.00 H new ATOM 0 HB ILE A 17 -9.570 8.053 0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -10.593 5.932 -0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -10.837 7.356 -1.476 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -8.777 8.955 -1.766 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -7.457 8.837 -0.578 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -7.593 7.630 -1.878 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -10.323 5.404 -2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -9.034 6.622 -2.998 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.786 5.176 -1.991 1.00 0.00 H new ATOM 262 N ALA A 18 -6.368 7.211 1.933 1.00 0.00 N ATOM 263 CA ALA A 18 -5.779 7.903 3.067 1.00 0.00 C ATOM 264 C ALA A 18 -5.724 9.407 2.794 1.00 0.00 C ATOM 265 O ALA A 18 -5.583 9.829 1.643 1.00 0.00 O ATOM 266 CB ALA A 18 -4.394 7.345 3.359 1.00 0.00 C ATOM 0 H ALA A 18 -5.690 6.805 1.288 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.400 7.742 3.948 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.962 7.871 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.471 6.282 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.755 7.481 2.486 1.00 0.00 H new ATOM 272 N PRO A 19 -5.826 10.234 3.851 1.00 0.00 N ATOM 273 CA PRO A 19 -5.946 11.697 3.723 1.00 0.00 C ATOM 274 C PRO A 19 -4.735 12.385 3.081 1.00 0.00 C ATOM 275 O PRO A 19 -4.777 13.585 2.809 1.00 0.00 O ATOM 276 CB PRO A 19 -6.121 12.173 5.166 1.00 0.00 C ATOM 277 CG PRO A 19 -5.576 11.075 6.006 1.00 0.00 C ATOM 278 CD PRO A 19 -5.858 9.805 5.258 1.00 0.00 C ATOM 0 HA PRO A 19 -6.770 11.951 3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -5.585 13.106 5.341 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.170 12.360 5.395 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -4.506 11.203 6.169 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -6.049 11.063 6.988 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.109 9.041 5.464 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.826 9.384 5.529 1.00 0.00 H new ATOM 286 N ASN A 20 -3.663 11.641 2.827 1.00 0.00 N ATOM 287 CA ASN A 20 -2.503 12.218 2.151 1.00 0.00 C ATOM 288 C ASN A 20 -2.757 12.265 0.652 1.00 0.00 C ATOM 289 O ASN A 20 -1.972 12.833 -0.110 1.00 0.00 O ATOM 290 CB ASN A 20 -1.205 11.440 2.427 1.00 0.00 C ATOM 291 CG ASN A 20 -1.383 10.231 3.323 1.00 0.00 C ATOM 292 OD1 ASN A 20 -2.120 9.308 2.995 1.00 0.00 O ATOM 293 ND2 ASN A 20 -0.696 10.227 4.457 1.00 0.00 N ATOM 0 H ASN A 20 -3.572 10.655 3.073 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.368 13.224 2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.781 11.115 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.481 12.114 2.885 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.770 9.435 5.095 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.094 11.016 4.691 1.00 0.00 H new ATOM 300 N GLY A 21 -3.856 11.653 0.233 1.00 0.00 N ATOM 301 CA GLY A 21 -4.232 11.671 -1.161 1.00 0.00 C ATOM 302 C GLY A 21 -3.882 10.375 -1.842 1.00 0.00 C ATOM 303 O GLY A 21 -4.065 10.223 -3.049 1.00 0.00 O ATOM 0 H GLY A 21 -4.496 11.142 0.841 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.303 11.851 -1.248 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.728 12.496 -1.665 1.00 0.00 H new ATOM 307 N ARG A 22 -3.379 9.433 -1.062 1.00 0.00 N ATOM 308 CA ARG A 22 -2.971 8.148 -1.596 1.00 0.00 C ATOM 309 C ARG A 22 -3.948 7.054 -1.194 1.00 0.00 C ATOM 310 O ARG A 22 -4.074 6.728 -0.013 1.00 0.00 O ATOM 311 CB ARG A 22 -1.567 7.765 -1.119 1.00 0.00 C ATOM 312 CG ARG A 22 -0.851 8.829 -0.304 1.00 0.00 C ATOM 313 CD ARG A 22 0.625 8.892 -0.668 1.00 0.00 C ATOM 314 NE ARG A 22 1.393 9.704 0.273 1.00 0.00 N ATOM 315 CZ ARG A 22 2.378 9.227 1.035 1.00 0.00 C ATOM 316 NH1 ARG A 22 2.705 7.942 0.974 1.00 0.00 N ATOM 317 NH2 ARG A 22 3.033 10.036 1.856 1.00 0.00 N ATOM 0 H ARG A 22 -3.244 9.536 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.963 8.244 -2.682 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.639 6.857 -0.520 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.957 7.525 -1.990 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.314 9.800 -0.479 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.958 8.612 0.759 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.035 7.882 -0.692 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.732 9.303 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 22 1.162 10.694 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.203 7.317 0.343 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.459 7.579 1.558 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.784 11.024 1.905 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.786 9.671 2.439 1.00 0.00 H new ATOM 331 N PRO A 23 -4.686 6.507 -2.163 1.00 0.00 N ATOM 332 CA PRO A 23 -5.458 5.288 -1.955 1.00 0.00 C ATOM 333 C PRO A 23 -4.531 4.116 -1.700 1.00 0.00 C ATOM 334 O PRO A 23 -3.688 3.806 -2.534 1.00 0.00 O ATOM 335 CB PRO A 23 -6.201 5.082 -3.278 1.00 0.00 C ATOM 336 CG PRO A 23 -6.132 6.399 -3.974 1.00 0.00 C ATOM 337 CD PRO A 23 -4.851 7.037 -3.521 1.00 0.00 C ATOM 0 HA PRO A 23 -6.128 5.361 -1.098 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.735 4.297 -3.873 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.234 4.781 -3.107 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -6.143 6.270 -5.056 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -6.990 7.021 -3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -4.014 6.766 -4.165 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -4.917 8.125 -3.525 1.00 0.00 H new ATOM 345 N PHE A 24 -4.669 3.483 -0.552 1.00 0.00 N ATOM 346 CA PHE A 24 -3.821 2.354 -0.223 1.00 0.00 C ATOM 347 C PHE A 24 -4.602 1.061 -0.360 1.00 0.00 C ATOM 348 O PHE A 24 -5.780 0.983 0.003 1.00 0.00 O ATOM 349 CB PHE A 24 -3.197 2.497 1.178 1.00 0.00 C ATOM 350 CG PHE A 24 -4.101 2.160 2.332 1.00 0.00 C ATOM 351 CD1 PHE A 24 -4.172 0.865 2.830 1.00 0.00 C ATOM 352 CD2 PHE A 24 -4.866 3.146 2.931 1.00 0.00 C ATOM 353 CE1 PHE A 24 -4.990 0.563 3.899 1.00 0.00 C ATOM 354 CE2 PHE A 24 -5.685 2.850 4.002 1.00 0.00 C ATOM 355 CZ PHE A 24 -5.749 1.558 4.488 1.00 0.00 C ATOM 0 H PHE A 24 -5.354 3.728 0.163 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.992 2.331 -0.930 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.317 1.856 1.231 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -2.852 3.524 1.299 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -3.580 0.085 2.375 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.822 4.158 2.556 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.038 -0.448 4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -6.276 3.629 4.461 1.00 0.00 H new ATOM 0 HZ PHE A 24 -6.390 1.326 5.326 1.00 0.00 H new ATOM 365 N PHE A 25 -3.945 0.065 -0.913 1.00 0.00 N ATOM 366 CA PHE A 25 -4.560 -1.213 -1.176 1.00 0.00 C ATOM 367 C PHE A 25 -4.004 -2.258 -0.239 1.00 0.00 C ATOM 368 O PHE A 25 -2.838 -2.649 -0.330 1.00 0.00 O ATOM 369 CB PHE A 25 -4.332 -1.625 -2.635 1.00 0.00 C ATOM 370 CG PHE A 25 -4.936 -0.673 -3.632 1.00 0.00 C ATOM 371 CD1 PHE A 25 -4.414 0.598 -3.807 1.00 0.00 C ATOM 372 CD2 PHE A 25 -6.038 -1.042 -4.379 1.00 0.00 C ATOM 373 CE1 PHE A 25 -4.974 1.478 -4.710 1.00 0.00 C ATOM 374 CE2 PHE A 25 -6.606 -0.165 -5.284 1.00 0.00 C ATOM 375 CZ PHE A 25 -6.076 1.098 -5.448 1.00 0.00 C ATOM 0 H PHE A 25 -2.966 0.121 -1.193 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.633 -1.128 -1.007 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -3.260 -1.699 -2.819 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -4.752 -2.618 -2.793 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.556 0.905 -3.228 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.461 -2.028 -4.254 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -4.550 2.463 -4.839 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -7.465 -0.469 -5.863 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.522 1.786 -6.151 1.00 0.00 H new ATOM 385 N ILE A 26 -4.841 -2.686 0.678 1.00 0.00 N ATOM 386 CA ILE A 26 -4.451 -3.682 1.635 1.00 0.00 C ATOM 387 C ILE A 26 -4.833 -5.068 1.128 1.00 0.00 C ATOM 388 O ILE A 26 -5.997 -5.343 0.823 1.00 0.00 O ATOM 389 CB ILE A 26 -5.055 -3.382 3.035 1.00 0.00 C ATOM 390 CG1 ILE A 26 -4.282 -4.145 4.106 1.00 0.00 C ATOM 391 CG2 ILE A 26 -6.550 -3.668 3.109 1.00 0.00 C ATOM 392 CD1 ILE A 26 -4.824 -5.526 4.421 1.00 0.00 C ATOM 0 H ILE A 26 -5.801 -2.354 0.777 1.00 0.00 H new ATOM 0 HA ILE A 26 -3.368 -3.656 1.752 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.951 -2.312 3.217 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.245 -4.242 3.785 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.279 -3.554 5.022 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -6.915 -3.440 4.110 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -7.075 -3.049 2.381 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -6.731 -4.720 2.888 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.210 -5.990 5.193 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -5.851 -5.441 4.776 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.801 -6.140 3.521 1.00 0.00 H new ATOM 404 N ASP A 27 -3.839 -5.924 0.985 1.00 0.00 N ATOM 405 CA ASP A 27 -4.072 -7.283 0.529 1.00 0.00 C ATOM 406 C ASP A 27 -4.334 -8.176 1.723 1.00 0.00 C ATOM 407 O ASP A 27 -3.485 -8.313 2.603 1.00 0.00 O ATOM 408 CB ASP A 27 -2.878 -7.812 -0.264 1.00 0.00 C ATOM 409 CG ASP A 27 -2.949 -9.311 -0.467 1.00 0.00 C ATOM 410 OD1 ASP A 27 -4.003 -9.816 -0.902 1.00 0.00 O ATOM 411 OD2 ASP A 27 -1.948 -9.997 -0.192 1.00 0.00 O ATOM 0 H ASP A 27 -2.862 -5.703 1.178 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.940 -7.283 -0.130 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.839 -7.317 -1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.956 -7.561 0.259 1.00 0.00 H new ATOM 416 N HIS A 28 -5.509 -8.776 1.756 1.00 0.00 N ATOM 417 CA HIS A 28 -5.915 -9.587 2.891 1.00 0.00 C ATOM 418 C HIS A 28 -5.387 -11.012 2.773 1.00 0.00 C ATOM 419 O HIS A 28 -5.517 -11.806 3.702 1.00 0.00 O ATOM 420 CB HIS A 28 -7.441 -9.578 3.028 1.00 0.00 C ATOM 421 CG HIS A 28 -7.965 -8.300 3.615 1.00 0.00 C ATOM 422 ND1 HIS A 28 -7.871 -7.998 4.955 1.00 0.00 N ATOM 423 CD2 HIS A 28 -8.558 -7.228 3.035 1.00 0.00 C ATOM 424 CE1 HIS A 28 -8.373 -6.797 5.171 1.00 0.00 C ATOM 425 NE2 HIS A 28 -8.799 -6.308 4.024 1.00 0.00 N ATOM 0 H HIS A 28 -6.201 -8.718 1.009 1.00 0.00 H new ATOM 0 HA HIS A 28 -5.482 -9.153 3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.890 -9.733 2.047 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.750 -10.414 3.655 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -8.797 -7.118 1.987 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -8.426 -6.298 6.128 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -9.236 -5.396 3.893 1.00 0.00 H new ATOM 434 N ASN A 29 -4.772 -11.326 1.637 1.00 0.00 N ATOM 435 CA ASN A 29 -4.203 -12.646 1.420 1.00 0.00 C ATOM 436 C ASN A 29 -2.876 -12.773 2.158 1.00 0.00 C ATOM 437 O ASN A 29 -2.691 -13.672 2.978 1.00 0.00 O ATOM 438 CB ASN A 29 -3.990 -12.897 -0.074 1.00 0.00 C ATOM 439 CG ASN A 29 -5.283 -12.960 -0.861 1.00 0.00 C ATOM 440 OD1 ASN A 29 -5.979 -13.977 -0.862 1.00 0.00 O ATOM 441 ND2 ASN A 29 -5.619 -11.867 -1.526 1.00 0.00 N ATOM 0 H ASN A 29 -4.656 -10.682 0.854 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.900 -13.390 1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.362 -12.105 -0.483 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.447 -13.833 -0.204 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.484 -11.845 -2.067 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.013 -11.047 -1.498 1.00 0.00 H new ATOM 448 N THR A 30 -1.959 -11.857 1.869 1.00 0.00 N ATOM 449 CA THR A 30 -0.655 -11.850 2.518 1.00 0.00 C ATOM 450 C THR A 30 -0.685 -10.993 3.781 1.00 0.00 C ATOM 451 O THR A 30 0.262 -10.998 4.572 1.00 0.00 O ATOM 452 CB THR A 30 0.435 -11.316 1.567 1.00 0.00 C ATOM 453 OG1 THR A 30 0.170 -9.945 1.236 1.00 0.00 O ATOM 454 CG2 THR A 30 0.481 -12.140 0.292 1.00 0.00 C ATOM 0 H THR A 30 -2.095 -11.109 1.189 1.00 0.00 H new ATOM 0 HA THR A 30 -0.418 -12.880 2.786 1.00 0.00 H new ATOM 0 HB THR A 30 1.397 -11.390 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.415 -9.905 0.451 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.256 -11.748 -0.367 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.704 -13.178 0.538 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.484 -12.086 -0.211 1.00 0.00 H new ATOM 462 N LYS A 31 -1.788 -10.259 3.949 1.00 0.00 N ATOM 463 CA LYS A 31 -1.976 -9.357 5.084 1.00 0.00 C ATOM 464 C LYS A 31 -0.920 -8.254 5.087 1.00 0.00 C ATOM 465 O LYS A 31 -0.231 -8.037 6.084 1.00 0.00 O ATOM 466 CB LYS A 31 -1.958 -10.132 6.406 1.00 0.00 C ATOM 467 CG LYS A 31 -3.342 -10.539 6.883 1.00 0.00 C ATOM 468 CD LYS A 31 -3.305 -11.856 7.640 1.00 0.00 C ATOM 469 CE LYS A 31 -4.038 -11.755 8.969 1.00 0.00 C ATOM 470 NZ LYS A 31 -3.157 -11.250 10.056 1.00 0.00 N ATOM 0 H LYS A 31 -2.575 -10.275 3.301 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.954 -8.886 4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.345 -11.025 6.287 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.483 -9.519 7.172 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -3.750 -9.760 7.527 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.011 -10.629 6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.758 -12.639 7.032 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.269 -12.147 7.816 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.896 -11.091 8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.427 -12.736 9.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.696 -11.197 10.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.352 -11.896 10.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -2.806 -10.303 9.807 1.00 0.00 H new ATOM 484 N THR A 32 -0.804 -7.556 3.964 1.00 0.00 N ATOM 485 CA THR A 32 0.153 -6.466 3.834 1.00 0.00 C ATOM 486 C THR A 32 -0.525 -5.208 3.298 1.00 0.00 C ATOM 487 O THR A 32 -1.500 -5.288 2.545 1.00 0.00 O ATOM 488 CB THR A 32 1.317 -6.846 2.900 1.00 0.00 C ATOM 489 OG1 THR A 32 1.521 -8.269 2.912 1.00 0.00 O ATOM 490 CG2 THR A 32 2.604 -6.148 3.316 1.00 0.00 C ATOM 0 H THR A 32 -1.363 -7.727 3.128 1.00 0.00 H new ATOM 0 HA THR A 32 0.549 -6.270 4.830 1.00 0.00 H new ATOM 0 HB THR A 32 1.054 -6.523 1.893 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.866 -8.698 2.322 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.409 -6.435 2.639 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.462 -5.068 3.274 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.864 -6.441 4.333 1.00 0.00 H new ATOM 498 N THR A 33 -0.002 -4.056 3.682 1.00 0.00 N ATOM 499 CA THR A 33 -0.557 -2.781 3.263 1.00 0.00 C ATOM 500 C THR A 33 0.349 -2.100 2.249 1.00 0.00 C ATOM 501 O THR A 33 1.484 -1.733 2.556 1.00 0.00 O ATOM 502 CB THR A 33 -0.764 -1.838 4.465 1.00 0.00 C ATOM 503 OG1 THR A 33 -0.223 -2.431 5.652 1.00 0.00 O ATOM 504 CG2 THR A 33 -2.239 -1.531 4.669 1.00 0.00 C ATOM 0 H THR A 33 0.814 -3.978 4.289 1.00 0.00 H new ATOM 0 HA THR A 33 -1.523 -2.989 2.803 1.00 0.00 H new ATOM 0 HB THR A 33 -0.244 -0.903 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.357 -1.825 6.411 1.00 0.00 H new ATOM 0 HG21 THR A 33 -2.357 -0.864 5.523 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.638 -1.051 3.775 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.781 -2.458 4.855 1.00 0.00 H new ATOM 512 N THR A 34 -0.156 -1.954 1.040 1.00 0.00 N ATOM 513 CA THR A 34 0.550 -1.252 -0.012 1.00 0.00 C ATOM 514 C THR A 34 -0.223 0.016 -0.369 1.00 0.00 C ATOM 515 O THR A 34 -1.419 0.100 -0.110 1.00 0.00 O ATOM 516 CB THR A 34 0.722 -2.170 -1.254 1.00 0.00 C ATOM 517 OG1 THR A 34 2.006 -1.970 -1.860 1.00 0.00 O ATOM 518 CG2 THR A 34 -0.378 -1.945 -2.283 1.00 0.00 C ATOM 0 H THR A 34 -1.067 -2.319 0.760 1.00 0.00 H new ATOM 0 HA THR A 34 1.546 -0.975 0.334 1.00 0.00 H new ATOM 0 HB THR A 34 0.649 -3.199 -0.903 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.095 -2.558 -2.639 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.220 -2.606 -3.135 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.347 -2.159 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.355 -0.908 -2.619 1.00 0.00 H new ATOM 526 N TRP A 35 0.450 1.011 -0.920 1.00 0.00 N ATOM 527 CA TRP A 35 -0.232 2.222 -1.350 1.00 0.00 C ATOM 528 C TRP A 35 -0.678 2.082 -2.788 1.00 0.00 C ATOM 529 O TRP A 35 -1.844 1.857 -3.084 1.00 0.00 O ATOM 530 CB TRP A 35 0.687 3.437 -1.255 1.00 0.00 C ATOM 531 CG TRP A 35 1.062 3.817 0.132 1.00 0.00 C ATOM 532 CD1 TRP A 35 2.253 3.576 0.732 1.00 0.00 C ATOM 533 CD2 TRP A 35 0.258 4.513 1.087 1.00 0.00 C ATOM 534 NE1 TRP A 35 2.257 4.093 1.994 1.00 0.00 N ATOM 535 CE2 TRP A 35 1.038 4.670 2.245 1.00 0.00 C ATOM 536 CE3 TRP A 35 -1.042 5.022 1.076 1.00 0.00 C ATOM 537 CZ2 TRP A 35 0.558 5.316 3.380 1.00 0.00 C ATOM 538 CZ3 TRP A 35 -1.515 5.657 2.201 1.00 0.00 C ATOM 539 CH2 TRP A 35 -0.718 5.804 3.338 1.00 0.00 C ATOM 0 H TRP A 35 1.457 1.007 -1.080 1.00 0.00 H new ATOM 0 HA TRP A 35 -1.090 2.365 -0.694 1.00 0.00 H new ATOM 0 HB2 TRP A 35 1.596 3.235 -1.822 1.00 0.00 H new ATOM 0 HB3 TRP A 35 0.197 4.286 -1.731 1.00 0.00 H new ATOM 0 HD1 TRP A 35 3.079 3.051 0.277 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.040 4.057 2.646 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -1.665 4.919 0.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 1.171 5.428 4.262 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -2.521 6.049 2.205 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -1.118 6.314 4.202 1.00 0.00 H new ATOM 550 N GLU A 36 0.295 2.175 -3.664 1.00 0.00 N ATOM 551 CA GLU A 36 0.063 2.233 -5.087 1.00 0.00 C ATOM 552 C GLU A 36 -0.424 0.881 -5.596 1.00 0.00 C ATOM 553 O GLU A 36 0.186 -0.151 -5.313 1.00 0.00 O ATOM 554 CB GLU A 36 1.358 2.670 -5.772 1.00 0.00 C ATOM 555 CG GLU A 36 2.184 3.639 -4.917 1.00 0.00 C ATOM 556 CD GLU A 36 3.558 3.912 -5.483 1.00 0.00 C ATOM 557 OE1 GLU A 36 4.321 2.948 -5.697 1.00 0.00 O ATOM 558 OE2 GLU A 36 3.892 5.095 -5.696 1.00 0.00 O ATOM 0 H GLU A 36 1.281 2.213 -3.405 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.716 2.959 -5.318 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.959 1.789 -5.998 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.118 3.145 -6.723 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.644 4.581 -4.823 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.287 3.229 -3.912 1.00 0.00 H new ATOM 565 N ASP A 37 -1.526 0.899 -6.337 1.00 0.00 N ATOM 566 CA ASP A 37 -2.209 -0.305 -6.742 1.00 0.00 C ATOM 567 C ASP A 37 -1.332 -1.201 -7.603 1.00 0.00 C ATOM 568 O ASP A 37 -0.483 -0.729 -8.360 1.00 0.00 O ATOM 569 CB ASP A 37 -3.497 0.033 -7.497 1.00 0.00 C ATOM 570 CG ASP A 37 -3.449 1.313 -8.307 1.00 0.00 C ATOM 571 OD1 ASP A 37 -3.196 2.394 -7.733 1.00 0.00 O ATOM 572 OD2 ASP A 37 -3.699 1.242 -9.530 1.00 0.00 O ATOM 0 H ASP A 37 -1.966 1.757 -6.671 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.453 -0.851 -5.831 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -3.735 -0.794 -8.166 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -4.313 0.106 -6.778 1.00 0.00 H new ATOM 577 N PRO A 38 -1.565 -2.519 -7.521 1.00 0.00 N ATOM 578 CA PRO A 38 -0.787 -3.508 -8.251 1.00 0.00 C ATOM 579 C PRO A 38 -1.285 -3.675 -9.684 1.00 0.00 C ATOM 580 O PRO A 38 -0.967 -4.648 -10.365 1.00 0.00 O ATOM 581 CB PRO A 38 -1.001 -4.786 -7.443 1.00 0.00 C ATOM 582 CG PRO A 38 -2.325 -4.620 -6.766 1.00 0.00 C ATOM 583 CD PRO A 38 -2.629 -3.140 -6.713 1.00 0.00 C ATOM 0 HA PRO A 38 0.262 -3.229 -8.347 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.999 -5.663 -8.090 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.203 -4.926 -6.714 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.104 -5.152 -7.313 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.297 -5.041 -5.761 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.616 -2.922 -7.121 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.618 -2.768 -5.688 1.00 0.00 H new ATOM 591 N ARG A 39 -2.087 -2.715 -10.124 1.00 0.00 N ATOM 592 CA ARG A 39 -2.606 -2.705 -11.479 1.00 0.00 C ATOM 593 C ARG A 39 -1.674 -1.914 -12.388 1.00 0.00 C ATOM 594 O ARG A 39 -1.693 -2.072 -13.608 1.00 0.00 O ATOM 595 CB ARG A 39 -4.010 -2.098 -11.500 1.00 0.00 C ATOM 596 CG ARG A 39 -4.896 -2.577 -10.359 1.00 0.00 C ATOM 597 CD ARG A 39 -6.107 -1.678 -10.168 1.00 0.00 C ATOM 598 NE ARG A 39 -5.798 -0.265 -10.396 1.00 0.00 N ATOM 599 CZ ARG A 39 -6.576 0.563 -11.091 1.00 0.00 C ATOM 600 NH1 ARG A 39 -7.713 0.124 -11.623 1.00 0.00 N ATOM 601 NH2 ARG A 39 -6.223 1.832 -11.248 1.00 0.00 N ATOM 0 H ARG A 39 -2.393 -1.927 -9.553 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.664 -3.731 -11.844 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -3.928 -1.012 -11.455 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -4.489 -2.342 -12.448 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.228 -3.596 -10.560 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -4.316 -2.606 -9.436 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.897 -1.989 -10.851 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -6.493 -1.804 -9.156 1.00 0.00 H new ATOM 0 HE ARG A 39 -4.935 0.107 -9.999 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.992 -0.849 -11.499 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.307 0.761 -12.155 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -5.355 2.175 -10.836 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.820 2.465 -11.780 1.00 0.00 H new ATOM 615 N LEU A 40 -0.849 -1.069 -11.780 1.00 0.00 N ATOM 616 CA LEU A 40 0.111 -0.273 -12.528 1.00 0.00 C ATOM 617 C LEU A 40 1.432 -1.017 -12.643 1.00 0.00 C ATOM 618 O LEU A 40 2.121 -0.934 -13.662 1.00 0.00 O ATOM 619 CB LEU A 40 0.336 1.079 -11.848 1.00 0.00 C ATOM 620 CG LEU A 40 -0.885 1.668 -11.146 1.00 0.00 C ATOM 621 CD1 LEU A 40 -0.488 2.302 -9.823 1.00 0.00 C ATOM 622 CD2 LEU A 40 -1.574 2.684 -12.044 1.00 0.00 C ATOM 0 H LEU A 40 -0.827 -0.919 -10.771 1.00 0.00 H new ATOM 0 HA LEU A 40 -0.291 -0.100 -13.526 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.137 0.971 -11.117 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.682 1.791 -12.597 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.587 0.860 -10.938 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.372 2.716 -9.338 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.040 1.547 -9.177 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.234 3.099 -10.003 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.443 3.095 -11.529 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.879 3.489 -12.282 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.895 2.197 -12.965 1.00 0.00 H new ATOM 634 N LYS A 41 1.773 -1.752 -11.595 1.00 0.00 N ATOM 635 CA LYS A 41 3.004 -2.521 -11.560 1.00 0.00 C ATOM 636 C LYS A 41 2.826 -3.728 -10.654 1.00 0.00 C ATOM 637 O LYS A 41 1.894 -3.709 -9.830 1.00 0.00 O ATOM 638 CB LYS A 41 4.169 -1.656 -11.069 1.00 0.00 C ATOM 639 CG LYS A 41 3.845 -0.845 -9.824 1.00 0.00 C ATOM 640 CD LYS A 41 5.042 -0.028 -9.368 1.00 0.00 C ATOM 641 CE LYS A 41 5.141 0.015 -7.851 1.00 0.00 C ATOM 642 NZ LYS A 41 4.052 0.826 -7.248 1.00 0.00 N ATOM 643 OXT LYS A 41 3.612 -4.692 -10.777 1.00 0.00 O ATOM 0 H LYS A 41 1.207 -1.831 -10.750 1.00 0.00 H new ATOM 0 HA LYS A 41 3.235 -2.860 -12.570 1.00 0.00 H new ATOM 0 HB2 LYS A 41 5.025 -2.298 -10.861 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.467 -0.976 -11.867 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.006 -0.180 -10.029 1.00 0.00 H new ATOM 0 HG3 LYS A 41 3.533 -1.515 -9.023 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.955 -0.456 -9.781 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.961 0.987 -9.757 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.100 -1.000 -7.455 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.106 0.431 -7.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.464 1.596 -6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 3.460 1.228 -8.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.468 0.222 -6.635 1.00 0.00 H new TER 657 LYS A 41