USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 282 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 28 HIS : no HE2:sc= 0.399 K(o=0.4,f=-2.8!) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= -0.411 USER MOD Set 2.2: A 4 THR OG1 : rot 86:sc= 0.865 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0533 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -142:sc= -0.227 (180deg=-1.52!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -136:sc= -0.616 (180deg=-2.11!) USER MOD Single : A 33 ASN : amide:sc= -0.549 K(o=-0.55,f=-3.1!) USER MOD Single : A 34 ASN : amide:sc= -1.02 K(o=-1,f=-0.0038) USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= -0.0558 (180deg=-0.0603) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0.0376 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -9.784 8.264 2.214 1.00 0.00 N ATOM 2 CA TRP A 1 -9.708 7.176 1.195 1.00 0.00 C ATOM 3 C TRP A 1 -8.271 6.648 1.099 1.00 0.00 C ATOM 4 O TRP A 1 -7.919 5.668 1.727 1.00 0.00 O ATOM 5 CB TRP A 1 -10.154 7.836 -0.118 1.00 0.00 C ATOM 6 CG TRP A 1 -9.561 7.120 -1.293 1.00 0.00 C ATOM 7 CD1 TRP A 1 -9.311 5.792 -1.354 1.00 0.00 C ATOM 8 CD2 TRP A 1 -9.140 7.675 -2.570 1.00 0.00 C ATOM 9 NE1 TRP A 1 -8.762 5.498 -2.589 1.00 0.00 N ATOM 10 CE2 TRP A 1 -8.636 6.627 -3.374 1.00 0.00 C ATOM 11 CE3 TRP A 1 -9.148 8.977 -3.102 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -8.153 6.862 -4.663 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -8.664 9.217 -4.399 1.00 0.00 C ATOM 14 CH2 TRP A 1 -8.167 8.162 -5.177 1.00 0.00 C ATOM 0 H1 TRP A 1 -10.761 8.617 2.273 1.00 0.00 H new ATOM 0 H2 TRP A 1 -9.493 7.893 3.141 1.00 0.00 H new ATOM 0 H3 TRP A 1 -9.151 9.042 1.939 1.00 0.00 H new ATOM 0 HA TRP A 1 -10.335 6.319 1.442 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -11.242 7.823 -0.188 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -9.847 8.882 -0.129 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -9.508 5.078 -0.568 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -8.484 4.562 -2.884 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -9.528 9.797 -2.510 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -7.772 6.046 -5.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -8.675 10.220 -4.799 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -7.795 8.353 -6.173 1.00 0.00 H new ATOM 27 N CYS A 2 -7.438 7.284 0.319 1.00 0.00 N ATOM 28 CA CYS A 2 -6.030 6.805 0.193 1.00 0.00 C ATOM 29 C CYS A 2 -5.093 7.956 -0.185 1.00 0.00 C ATOM 30 O CYS A 2 -4.713 8.108 -1.329 1.00 0.00 O ATOM 31 CB CYS A 2 -6.056 5.755 -0.920 1.00 0.00 C ATOM 32 SG CYS A 2 -4.577 4.715 -0.798 1.00 0.00 S ATOM 0 H CYS A 2 -7.669 8.110 -0.233 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.661 6.396 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.953 5.142 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.093 6.242 -1.894 1.00 0.00 H new ATOM 37 N SER A 3 -4.705 8.758 0.767 1.00 0.00 N ATOM 38 CA SER A 3 -3.779 9.882 0.454 1.00 0.00 C ATOM 39 C SER A 3 -2.390 9.322 0.139 1.00 0.00 C ATOM 40 O SER A 3 -1.797 9.636 -0.873 1.00 0.00 O ATOM 41 CB SER A 3 -3.742 10.735 1.721 1.00 0.00 C ATOM 42 OG SER A 3 -3.126 9.996 2.768 1.00 0.00 O ATOM 0 H SER A 3 -4.988 8.685 1.744 1.00 0.00 H new ATOM 0 HA SER A 3 -4.100 10.464 -0.410 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.189 11.656 1.537 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.753 11.022 2.009 1.00 0.00 H new ATOM 0 HG SER A 3 -3.099 10.542 3.582 1.00 0.00 H new ATOM 48 N THR A 4 -1.877 8.483 0.996 1.00 0.00 N ATOM 49 CA THR A 4 -0.535 7.884 0.750 1.00 0.00 C ATOM 50 C THR A 4 -0.692 6.577 -0.035 1.00 0.00 C ATOM 51 O THR A 4 -0.279 5.522 0.406 1.00 0.00 O ATOM 52 CB THR A 4 0.036 7.612 2.143 1.00 0.00 C ATOM 53 OG1 THR A 4 -1.031 7.353 3.045 1.00 0.00 O ATOM 54 CG2 THR A 4 0.825 8.831 2.624 1.00 0.00 C ATOM 0 H THR A 4 -2.331 8.185 1.859 1.00 0.00 H new ATOM 0 HA THR A 4 0.117 8.535 0.167 1.00 0.00 H new ATOM 0 HB THR A 4 0.699 6.748 2.101 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.264 6.402 3.012 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.230 8.634 3.616 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.643 9.032 1.932 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.165 9.698 2.667 1.00 0.00 H new ATOM 62 N CYS A 5 -1.296 6.639 -1.191 1.00 0.00 N ATOM 63 CA CYS A 5 -1.493 5.404 -2.003 1.00 0.00 C ATOM 64 C CYS A 5 -0.239 5.099 -2.826 1.00 0.00 C ATOM 65 O CYS A 5 0.407 5.987 -3.344 1.00 0.00 O ATOM 66 CB CYS A 5 -2.672 5.726 -2.922 1.00 0.00 C ATOM 67 SG CYS A 5 -3.967 4.479 -2.709 1.00 0.00 S ATOM 0 H CYS A 5 -1.662 7.494 -1.609 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.681 4.528 -1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.065 6.716 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.341 5.748 -3.960 1.00 0.00 H new ATOM 72 N LEU A 6 0.107 3.847 -2.952 1.00 0.00 N ATOM 73 CA LEU A 6 1.319 3.481 -3.742 1.00 0.00 C ATOM 74 C LEU A 6 0.960 3.310 -5.220 1.00 0.00 C ATOM 75 O LEU A 6 -0.118 3.664 -5.654 1.00 0.00 O ATOM 76 CB LEU A 6 1.785 2.149 -3.153 1.00 0.00 C ATOM 77 CG LEU A 6 1.810 2.244 -1.627 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.553 1.039 -1.050 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.527 3.529 -1.208 1.00 0.00 C ATOM 0 H LEU A 6 -0.397 3.061 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 6 2.091 4.249 -3.689 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.116 1.347 -3.467 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.778 1.901 -3.528 1.00 0.00 H new ATOM 0 HG LEU A 6 0.788 2.255 -1.249 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.570 1.109 0.038 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.045 0.122 -1.347 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.575 1.026 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.545 3.597 -0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.549 3.516 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.999 4.390 -1.617 1.00 0.00 H new ATOM 91 N ASP A 7 1.857 2.761 -5.992 1.00 0.00 N ATOM 92 CA ASP A 7 1.571 2.556 -7.441 1.00 0.00 C ATOM 93 C ASP A 7 1.488 1.059 -7.752 1.00 0.00 C ATOM 94 O ASP A 7 1.306 0.658 -8.884 1.00 0.00 O ATOM 95 CB ASP A 7 2.750 3.192 -8.175 1.00 0.00 C ATOM 96 CG ASP A 7 2.744 2.741 -9.637 1.00 0.00 C ATOM 97 OD1 ASP A 7 3.187 1.633 -9.895 1.00 0.00 O ATOM 98 OD2 ASP A 7 2.298 3.511 -10.472 1.00 0.00 O ATOM 0 H ASP A 7 2.776 2.445 -5.682 1.00 0.00 H new ATOM 0 HA ASP A 7 0.621 2.999 -7.742 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.684 4.279 -8.118 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.687 2.904 -7.698 1.00 0.00 H new ATOM 103 N LEU A 8 1.622 0.231 -6.751 1.00 0.00 N ATOM 104 CA LEU A 8 1.552 -1.240 -6.980 1.00 0.00 C ATOM 105 C LEU A 8 0.189 -1.779 -6.547 1.00 0.00 C ATOM 106 O LEU A 8 -0.416 -1.296 -5.609 1.00 0.00 O ATOM 107 CB LEU A 8 2.663 -1.829 -6.110 1.00 0.00 C ATOM 108 CG LEU A 8 4.020 -1.541 -6.751 1.00 0.00 C ATOM 109 CD1 LEU A 8 5.135 -2.063 -5.842 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.096 -2.241 -8.110 1.00 0.00 C ATOM 0 H LEU A 8 1.777 0.511 -5.783 1.00 0.00 H new ATOM 0 HA LEU A 8 1.676 -1.500 -8.031 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.623 -1.398 -5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.522 -2.904 -6.000 1.00 0.00 H new ATOM 0 HG LEU A 8 4.140 -0.466 -6.888 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.103 -1.858 -6.299 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.078 -1.566 -4.874 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.019 -3.138 -5.705 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.063 -2.038 -8.570 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.978 -3.316 -7.973 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.301 -1.869 -8.756 1.00 0.00 H new ATOM 122 N ALA A 9 -0.296 -2.779 -7.226 1.00 0.00 N ATOM 123 CA ALA A 9 -1.617 -3.354 -6.860 1.00 0.00 C ATOM 124 C ALA A 9 -1.513 -4.090 -5.525 1.00 0.00 C ATOM 125 O ALA A 9 -0.506 -4.695 -5.215 1.00 0.00 O ATOM 126 CB ALA A 9 -1.949 -4.321 -7.994 1.00 0.00 C ATOM 0 H ALA A 9 0.166 -3.223 -8.019 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.389 -2.594 -6.740 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.914 -4.791 -7.801 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.993 -3.775 -8.936 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.177 -5.089 -8.055 1.00 0.00 H new ATOM 132 N CYS A 10 -2.541 -4.034 -4.724 1.00 0.00 N ATOM 133 CA CYS A 10 -2.485 -4.721 -3.402 1.00 0.00 C ATOM 134 C CYS A 10 -2.938 -6.174 -3.521 1.00 0.00 C ATOM 135 O CYS A 10 -3.943 -6.482 -4.131 1.00 0.00 O ATOM 136 CB CYS A 10 -3.428 -3.931 -2.495 1.00 0.00 C ATOM 137 SG CYS A 10 -5.140 -4.210 -3.007 1.00 0.00 S ATOM 0 H CYS A 10 -3.413 -3.545 -4.926 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.470 -4.749 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.293 -4.239 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.192 -2.868 -2.546 1.00 0.00 H new ATOM 142 N GLY A 11 -2.195 -7.066 -2.931 1.00 0.00 N ATOM 143 CA GLY A 11 -2.556 -8.510 -2.986 1.00 0.00 C ATOM 144 C GLY A 11 -2.159 -9.178 -1.668 1.00 0.00 C ATOM 145 O GLY A 11 -2.869 -10.015 -1.147 1.00 0.00 O ATOM 0 H GLY A 11 -1.345 -6.855 -2.408 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.627 -8.623 -3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.047 -8.993 -3.820 1.00 0.00 H new ATOM 149 N ALA A 12 -1.030 -8.810 -1.122 1.00 0.00 N ATOM 150 CA ALA A 12 -0.588 -9.419 0.166 1.00 0.00 C ATOM 151 C ALA A 12 0.097 -8.361 1.039 1.00 0.00 C ATOM 152 O ALA A 12 0.755 -7.463 0.547 1.00 0.00 O ATOM 153 CB ALA A 12 0.400 -10.518 -0.229 1.00 0.00 C ATOM 0 H ALA A 12 -0.395 -8.114 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.422 -9.817 0.744 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.770 -11.014 0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.102 -11.247 -0.865 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.236 -10.077 -0.772 1.00 0.00 H new ATOM 159 N SER A 13 -0.058 -8.456 2.330 1.00 0.00 N ATOM 160 CA SER A 13 0.575 -7.453 3.233 1.00 0.00 C ATOM 161 C SER A 13 2.050 -7.262 2.872 1.00 0.00 C ATOM 162 O SER A 13 2.602 -6.191 3.027 1.00 0.00 O ATOM 163 CB SER A 13 0.436 -8.042 4.635 1.00 0.00 C ATOM 164 OG SER A 13 1.546 -8.887 4.902 1.00 0.00 O ATOM 0 H SER A 13 -0.596 -9.185 2.800 1.00 0.00 H new ATOM 0 HA SER A 13 0.105 -6.473 3.153 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.387 -7.243 5.374 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.493 -8.607 4.714 1.00 0.00 H new ATOM 0 HG SER A 13 1.460 -9.265 5.802 1.00 0.00 H new ATOM 170 N ARG A 14 2.694 -8.290 2.391 1.00 0.00 N ATOM 171 CA ARG A 14 4.131 -8.157 2.022 1.00 0.00 C ATOM 172 C ARG A 14 4.263 -7.435 0.680 1.00 0.00 C ATOM 173 O ARG A 14 5.201 -6.696 0.451 1.00 0.00 O ATOM 174 CB ARG A 14 4.649 -9.591 1.915 1.00 0.00 C ATOM 175 CG ARG A 14 4.071 -10.252 0.664 1.00 0.00 C ATOM 176 CD ARG A 14 4.389 -11.748 0.690 1.00 0.00 C ATOM 177 NE ARG A 14 5.288 -11.972 -0.477 1.00 0.00 N ATOM 178 CZ ARG A 14 6.111 -12.988 -0.488 1.00 0.00 C ATOM 179 NH1 ARG A 14 6.144 -13.820 0.518 1.00 0.00 N ATOM 180 NH2 ARG A 14 6.899 -13.177 -1.510 1.00 0.00 N ATOM 0 H ARG A 14 2.288 -9.213 2.238 1.00 0.00 H new ATOM 0 HA ARG A 14 4.694 -7.577 2.753 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.738 -9.593 1.869 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.366 -10.158 2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.993 -10.098 0.623 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.493 -9.794 -0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.876 -12.032 1.623 1.00 0.00 H new ATOM 0 HD3 ARG A 14 3.481 -12.346 0.609 1.00 0.00 H new ATOM 0 HE ARG A 14 5.261 -11.331 -1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.526 -13.679 1.317 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.788 -14.611 0.505 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.873 -12.532 -2.300 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.541 -13.969 -1.519 1.00 0.00 H new ATOM 194 N GLU A 15 3.328 -7.638 -0.208 1.00 0.00 N ATOM 195 CA GLU A 15 3.399 -6.960 -1.529 1.00 0.00 C ATOM 196 C GLU A 15 3.415 -5.445 -1.339 1.00 0.00 C ATOM 197 O GLU A 15 4.190 -4.744 -1.955 1.00 0.00 O ATOM 198 CB GLU A 15 2.133 -7.393 -2.269 1.00 0.00 C ATOM 199 CG GLU A 15 2.348 -7.228 -3.773 1.00 0.00 C ATOM 200 CD GLU A 15 2.463 -8.606 -4.427 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.433 -9.191 -4.716 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.581 -9.053 -4.627 1.00 0.00 O ATOM 0 H GLU A 15 2.519 -8.244 -0.074 1.00 0.00 H new ATOM 0 HA GLU A 15 4.301 -7.224 -2.081 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.898 -8.431 -2.035 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.284 -6.793 -1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.518 -6.674 -4.211 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.252 -6.648 -3.960 1.00 0.00 H new ATOM 209 N CYS A 16 2.567 -4.933 -0.490 1.00 0.00 N ATOM 210 CA CYS A 16 2.542 -3.460 -0.266 1.00 0.00 C ATOM 211 C CYS A 16 3.605 -3.061 0.765 1.00 0.00 C ATOM 212 O CYS A 16 4.031 -1.926 0.822 1.00 0.00 O ATOM 213 CB CYS A 16 1.139 -3.162 0.259 1.00 0.00 C ATOM 214 SG CYS A 16 -0.087 -3.932 -0.829 1.00 0.00 S ATOM 0 H CYS A 16 1.893 -5.469 0.057 1.00 0.00 H new ATOM 0 HA CYS A 16 2.761 -2.900 -1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.030 -3.543 1.274 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.977 -2.085 0.303 1.00 0.00 H new ATOM 219 N TYR A 17 4.042 -3.988 1.575 1.00 0.00 N ATOM 220 CA TYR A 17 5.082 -3.659 2.595 1.00 0.00 C ATOM 221 C TYR A 17 6.390 -3.275 1.894 1.00 0.00 C ATOM 222 O TYR A 17 6.998 -2.269 2.200 1.00 0.00 O ATOM 223 CB TYR A 17 5.244 -4.946 3.416 1.00 0.00 C ATOM 224 CG TYR A 17 6.629 -5.014 4.022 1.00 0.00 C ATOM 225 CD1 TYR A 17 7.702 -5.489 3.259 1.00 0.00 C ATOM 226 CD2 TYR A 17 6.837 -4.606 5.345 1.00 0.00 C ATOM 227 CE1 TYR A 17 8.984 -5.556 3.818 1.00 0.00 C ATOM 228 CE2 TYR A 17 8.119 -4.672 5.904 1.00 0.00 C ATOM 229 CZ TYR A 17 9.192 -5.147 5.141 1.00 0.00 C ATOM 230 OH TYR A 17 10.456 -5.213 5.692 1.00 0.00 O ATOM 0 H TYR A 17 3.725 -4.957 1.575 1.00 0.00 H new ATOM 0 HA TYR A 17 4.808 -2.815 3.228 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.493 -4.979 4.205 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.076 -5.815 2.779 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.541 -5.804 2.239 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.009 -4.241 5.934 1.00 0.00 H new ATOM 0 HE1 TYR A 17 9.812 -5.923 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.280 -4.356 6.924 1.00 0.00 H new ATOM 0 HH TYR A 17 10.427 -4.891 6.617 1.00 0.00 H new ATOM 240 N ASP A 18 6.820 -4.068 0.953 1.00 0.00 N ATOM 241 CA ASP A 18 8.083 -3.751 0.227 1.00 0.00 C ATOM 242 C ASP A 18 8.042 -2.318 -0.315 1.00 0.00 C ATOM 243 O ASP A 18 8.918 -1.524 -0.033 1.00 0.00 O ATOM 244 CB ASP A 18 8.138 -4.758 -0.924 1.00 0.00 C ATOM 245 CG ASP A 18 9.361 -5.662 -0.753 1.00 0.00 C ATOM 246 OD1 ASP A 18 9.881 -5.719 0.348 1.00 0.00 O ATOM 247 OD2 ASP A 18 9.753 -6.284 -1.727 1.00 0.00 O ATOM 0 H ASP A 18 6.351 -4.923 0.654 1.00 0.00 H new ATOM 0 HA ASP A 18 8.958 -3.818 0.873 1.00 0.00 H new ATOM 0 HB2 ASP A 18 7.228 -5.358 -0.940 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.191 -4.233 -1.878 1.00 0.00 H new ATOM 252 N PRO A 19 7.021 -2.036 -1.080 1.00 0.00 N ATOM 253 CA PRO A 19 6.860 -0.685 -1.675 1.00 0.00 C ATOM 254 C PRO A 19 6.502 0.345 -0.601 1.00 0.00 C ATOM 255 O PRO A 19 7.180 1.338 -0.429 1.00 0.00 O ATOM 256 CB PRO A 19 5.708 -0.862 -2.660 1.00 0.00 C ATOM 257 CG PRO A 19 4.939 -2.034 -2.146 1.00 0.00 C ATOM 258 CD PRO A 19 5.930 -2.938 -1.463 1.00 0.00 C ATOM 0 HA PRO A 19 7.772 -0.320 -2.148 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.085 0.031 -2.703 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.076 -1.043 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.165 -1.713 -1.449 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.438 -2.556 -2.962 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.492 -3.427 -0.593 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.278 -3.726 -2.130 1.00 0.00 H new ATOM 266 N CYS A 20 5.444 0.116 0.125 1.00 0.00 N ATOM 267 CA CYS A 20 5.051 1.085 1.185 1.00 0.00 C ATOM 268 C CYS A 20 6.263 1.404 2.055 1.00 0.00 C ATOM 269 O CYS A 20 6.465 2.525 2.479 1.00 0.00 O ATOM 270 CB CYS A 20 3.976 0.367 1.999 1.00 0.00 C ATOM 271 SG CYS A 20 3.144 1.552 3.080 1.00 0.00 S ATOM 0 H CYS A 20 4.836 -0.698 0.031 1.00 0.00 H new ATOM 0 HA CYS A 20 4.684 2.028 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.253 -0.102 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.426 -0.429 2.593 1.00 0.00 H new ATOM 276 N PHE A 21 7.079 0.423 2.311 1.00 0.00 N ATOM 277 CA PHE A 21 8.291 0.664 3.142 1.00 0.00 C ATOM 278 C PHE A 21 9.258 1.579 2.386 1.00 0.00 C ATOM 279 O PHE A 21 9.806 2.514 2.936 1.00 0.00 O ATOM 280 CB PHE A 21 8.913 -0.721 3.359 1.00 0.00 C ATOM 281 CG PHE A 21 10.354 -0.565 3.787 1.00 0.00 C ATOM 282 CD1 PHE A 21 11.348 -0.345 2.825 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.696 -0.635 5.143 1.00 0.00 C ATOM 284 CE1 PHE A 21 12.683 -0.194 3.218 1.00 0.00 C ATOM 285 CE2 PHE A 21 12.032 -0.485 5.536 1.00 0.00 C ATOM 286 CZ PHE A 21 13.025 -0.264 4.574 1.00 0.00 C ATOM 0 H PHE A 21 6.961 -0.535 1.982 1.00 0.00 H new ATOM 0 HA PHE A 21 8.059 1.150 4.089 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.354 -1.267 4.119 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.857 -1.305 2.440 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.084 -0.292 1.779 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.930 -0.805 5.885 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.449 -0.024 2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 21 12.296 -0.540 6.582 1.00 0.00 H new ATOM 0 HZ PHE A 21 14.055 -0.148 4.878 1.00 0.00 H new ATOM 296 N LYS A 22 9.467 1.313 1.126 1.00 0.00 N ATOM 297 CA LYS A 22 10.396 2.158 0.324 1.00 0.00 C ATOM 298 C LYS A 22 9.704 3.457 -0.103 1.00 0.00 C ATOM 299 O LYS A 22 10.336 4.380 -0.578 1.00 0.00 O ATOM 300 CB LYS A 22 10.734 1.305 -0.899 1.00 0.00 C ATOM 301 CG LYS A 22 12.233 1.392 -1.190 1.00 0.00 C ATOM 302 CD LYS A 22 13.017 0.877 0.018 1.00 0.00 C ATOM 303 CE LYS A 22 14.361 0.316 -0.448 1.00 0.00 C ATOM 304 NZ LYS A 22 14.014 -0.893 -1.242 1.00 0.00 N ATOM 0 H LYS A 22 9.033 0.544 0.616 1.00 0.00 H new ATOM 0 HA LYS A 22 11.284 2.447 0.886 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.448 0.268 -0.722 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.165 1.649 -1.763 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.478 0.803 -2.074 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.513 2.423 -1.406 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.176 1.684 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.447 0.104 0.532 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.905 1.043 -1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.999 0.063 0.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.715 -1.640 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.070 -1.231 -0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.014 -0.655 -2.254 1.00 0.00 H new ATOM 318 N ALA A 23 8.410 3.534 0.054 1.00 0.00 N ATOM 319 CA ALA A 23 7.680 4.771 -0.353 1.00 0.00 C ATOM 320 C ALA A 23 7.591 5.766 0.812 1.00 0.00 C ATOM 321 O ALA A 23 8.276 6.769 0.834 1.00 0.00 O ATOM 322 CB ALA A 23 6.286 4.293 -0.757 1.00 0.00 C ATOM 0 H ALA A 23 7.826 2.795 0.446 1.00 0.00 H new ATOM 0 HA ALA A 23 8.189 5.292 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.685 5.147 -1.070 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.369 3.585 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.808 3.805 0.093 1.00 0.00 H new ATOM 328 N PHE A 24 6.743 5.504 1.771 1.00 0.00 N ATOM 329 CA PHE A 24 6.602 6.447 2.922 1.00 0.00 C ATOM 330 C PHE A 24 7.600 6.104 4.034 1.00 0.00 C ATOM 331 O PHE A 24 8.590 6.781 4.222 1.00 0.00 O ATOM 332 CB PHE A 24 5.165 6.257 3.414 1.00 0.00 C ATOM 333 CG PHE A 24 4.208 6.452 2.263 1.00 0.00 C ATOM 334 CD1 PHE A 24 4.206 7.657 1.552 1.00 0.00 C ATOM 335 CD2 PHE A 24 3.321 5.428 1.907 1.00 0.00 C ATOM 336 CE1 PHE A 24 3.319 7.839 0.484 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.435 5.609 0.840 1.00 0.00 C ATOM 338 CZ PHE A 24 2.434 6.815 0.127 1.00 0.00 C ATOM 0 H PHE A 24 6.143 4.680 1.808 1.00 0.00 H new ATOM 0 HA PHE A 24 6.806 7.477 2.631 1.00 0.00 H new ATOM 0 HB2 PHE A 24 5.043 5.260 3.837 1.00 0.00 H new ATOM 0 HB3 PHE A 24 4.944 6.970 4.209 1.00 0.00 H new ATOM 0 HD1 PHE A 24 4.889 8.447 1.827 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.321 4.498 2.457 1.00 0.00 H new ATOM 0 HE1 PHE A 24 3.318 8.769 -0.064 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.752 4.819 0.566 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.751 6.955 -0.698 1.00 0.00 H new ATOM 348 N GLY A 25 7.344 5.060 4.772 1.00 0.00 N ATOM 349 CA GLY A 25 8.268 4.672 5.868 1.00 0.00 C ATOM 350 C GLY A 25 7.681 3.472 6.610 1.00 0.00 C ATOM 351 O GLY A 25 8.157 2.361 6.486 1.00 0.00 O ATOM 0 H GLY A 25 6.529 4.457 4.660 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.249 4.422 5.463 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.410 5.507 6.554 1.00 0.00 H new ATOM 355 N ARG A 26 6.639 3.682 7.370 1.00 0.00 N ATOM 356 CA ARG A 26 6.013 2.545 8.104 1.00 0.00 C ATOM 357 C ARG A 26 5.356 1.592 7.103 1.00 0.00 C ATOM 358 O ARG A 26 4.377 1.925 6.464 1.00 0.00 O ATOM 359 CB ARG A 26 4.961 3.188 9.011 1.00 0.00 C ATOM 360 CG ARG A 26 5.608 3.591 10.338 1.00 0.00 C ATOM 361 CD ARG A 26 5.267 2.552 11.408 1.00 0.00 C ATOM 362 NE ARG A 26 5.642 1.247 10.802 1.00 0.00 N ATOM 363 CZ ARG A 26 6.896 0.888 10.741 1.00 0.00 C ATOM 364 NH1 ARG A 26 7.826 1.668 11.222 1.00 0.00 N ATOM 365 NH2 ARG A 26 7.220 -0.252 10.195 1.00 0.00 N ATOM 0 H ARG A 26 6.196 4.589 7.514 1.00 0.00 H new ATOM 0 HA ARG A 26 6.735 1.965 8.678 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.531 4.063 8.523 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.144 2.489 9.190 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.689 3.666 10.220 1.00 0.00 H new ATOM 0 HG3 ARG A 26 5.252 4.575 10.644 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.822 2.735 12.328 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.208 2.580 11.663 1.00 0.00 H new ATOM 0 HE ARG A 26 4.918 0.631 10.433 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.574 2.560 11.647 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.805 1.385 11.173 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.494 -0.861 9.817 1.00 0.00 H new ATOM 0 HH22 ARG A 26 8.199 -0.534 10.146 1.00 0.00 H new ATOM 379 N ALA A 27 5.898 0.417 6.947 1.00 0.00 N ATOM 380 CA ALA A 27 5.317 -0.550 5.973 1.00 0.00 C ATOM 381 C ALA A 27 3.945 -1.042 6.442 1.00 0.00 C ATOM 382 O ALA A 27 3.744 -2.220 6.664 1.00 0.00 O ATOM 383 CB ALA A 27 6.315 -1.708 5.928 1.00 0.00 C ATOM 0 H ALA A 27 6.719 0.083 7.452 1.00 0.00 H new ATOM 0 HA ALA A 27 5.163 -0.098 4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.960 -2.467 5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.286 -1.339 5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.411 -2.145 6.922 1.00 0.00 H new ATOM 389 N HIS A 28 2.994 -0.158 6.583 1.00 0.00 N ATOM 390 CA HIS A 28 1.639 -0.599 7.026 1.00 0.00 C ATOM 391 C HIS A 28 0.543 0.169 6.283 1.00 0.00 C ATOM 392 O HIS A 28 0.575 1.384 6.166 1.00 0.00 O ATOM 393 CB HIS A 28 1.572 -0.300 8.520 1.00 0.00 C ATOM 394 CG HIS A 28 0.275 -0.839 9.064 1.00 0.00 C ATOM 395 ND1 HIS A 28 -0.447 -0.185 10.051 1.00 0.00 N ATOM 396 CD2 HIS A 28 -0.446 -1.968 8.760 1.00 0.00 C ATOM 397 CE1 HIS A 28 -1.548 -0.918 10.300 1.00 0.00 C ATOM 398 NE2 HIS A 28 -1.597 -2.015 9.542 1.00 0.00 N ATOM 0 H HIS A 28 3.095 0.843 6.412 1.00 0.00 H new ATOM 0 HA HIS A 28 1.481 -1.657 6.816 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.417 -0.758 9.035 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.637 0.774 8.693 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -0.190 0.691 10.505 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.163 -2.707 8.025 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.301 -0.650 11.026 1.00 0.00 H new ATOM 406 N GLY A 29 -0.432 -0.538 5.785 1.00 0.00 N ATOM 407 CA GLY A 29 -1.541 0.127 5.053 1.00 0.00 C ATOM 408 C GLY A 29 -2.674 -0.871 4.829 1.00 0.00 C ATOM 409 O GLY A 29 -2.999 -1.663 5.691 1.00 0.00 O ATOM 0 H GLY A 29 -0.507 -1.553 5.855 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.904 0.984 5.621 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.183 0.507 4.096 1.00 0.00 H new ATOM 413 N LYS A 30 -3.274 -0.837 3.674 1.00 0.00 N ATOM 414 CA LYS A 30 -4.390 -1.783 3.381 1.00 0.00 C ATOM 415 C LYS A 30 -4.399 -2.143 1.892 1.00 0.00 C ATOM 416 O LYS A 30 -3.491 -1.809 1.159 1.00 0.00 O ATOM 417 CB LYS A 30 -5.665 -1.026 3.757 1.00 0.00 C ATOM 418 CG LYS A 30 -6.295 -1.670 4.993 1.00 0.00 C ATOM 419 CD LYS A 30 -7.537 -2.464 4.580 1.00 0.00 C ATOM 420 CE LYS A 30 -7.573 -3.792 5.340 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.886 -4.764 4.446 1.00 0.00 N ATOM 0 H LYS A 30 -3.041 -0.194 2.917 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.294 -2.717 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.434 0.020 3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.370 -1.044 2.926 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.575 -2.328 5.480 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.566 -0.902 5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.437 -1.887 4.793 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.523 -2.648 3.506 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.064 -3.711 6.301 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.598 -4.101 5.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -6.870 -5.700 4.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.396 -4.825 3.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.911 -4.447 4.273 1.00 0.00 H new ATOM 435 N CYS A 31 -5.419 -2.822 1.441 1.00 0.00 N ATOM 436 CA CYS A 31 -5.486 -3.201 -0.002 1.00 0.00 C ATOM 437 C CYS A 31 -6.851 -2.817 -0.581 1.00 0.00 C ATOM 438 O CYS A 31 -7.813 -3.549 -0.462 1.00 0.00 O ATOM 439 CB CYS A 31 -5.287 -4.723 -0.017 1.00 0.00 C ATOM 440 SG CYS A 31 -5.893 -5.422 -1.578 1.00 0.00 S ATOM 0 H CYS A 31 -6.209 -3.131 2.008 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.736 -2.691 -0.607 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.231 -4.960 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.817 -5.174 0.822 1.00 0.00 H new ATOM 445 N MET A 32 -6.943 -1.676 -1.212 1.00 0.00 N ATOM 446 CA MET A 32 -8.253 -1.259 -1.801 1.00 0.00 C ATOM 447 C MET A 32 -8.051 -0.673 -3.201 1.00 0.00 C ATOM 448 O MET A 32 -6.940 -0.516 -3.664 1.00 0.00 O ATOM 449 CB MET A 32 -8.820 -0.207 -0.841 1.00 0.00 C ATOM 450 CG MET A 32 -8.056 1.112 -0.987 1.00 0.00 C ATOM 451 SD MET A 32 -9.064 2.464 -0.327 1.00 0.00 S ATOM 452 CE MET A 32 -10.390 2.382 -1.558 1.00 0.00 C ATOM 0 H MET A 32 -6.175 -1.018 -1.345 1.00 0.00 H new ATOM 0 HA MET A 32 -8.934 -2.103 -1.914 1.00 0.00 H new ATOM 0 HB2 MET A 32 -9.878 -0.047 -1.049 1.00 0.00 H new ATOM 0 HB3 MET A 32 -8.748 -0.565 0.186 1.00 0.00 H new ATOM 0 HG2 MET A 32 -7.107 1.057 -0.454 1.00 0.00 H new ATOM 0 HG3 MET A 32 -7.822 1.296 -2.036 1.00 0.00 H new ATOM 0 HE1 MET A 32 -10.649 3.390 -1.881 1.00 0.00 H new ATOM 0 HE2 MET A 32 -10.054 1.801 -2.417 1.00 0.00 H new ATOM 0 HE3 MET A 32 -11.266 1.906 -1.118 1.00 0.00 H new ATOM 462 N ASN A 33 -9.120 -0.355 -3.883 1.00 0.00 N ATOM 463 CA ASN A 33 -8.986 0.209 -5.258 1.00 0.00 C ATOM 464 C ASN A 33 -7.937 -0.587 -6.038 1.00 0.00 C ATOM 465 O ASN A 33 -7.251 -0.063 -6.892 1.00 0.00 O ATOM 466 CB ASN A 33 -8.537 1.657 -5.060 1.00 0.00 C ATOM 467 CG ASN A 33 -9.577 2.598 -5.672 1.00 0.00 C ATOM 468 OD1 ASN A 33 -10.412 2.176 -6.448 1.00 0.00 O ATOM 469 ND2 ASN A 33 -9.567 3.863 -5.351 1.00 0.00 N ATOM 0 H ASN A 33 -10.078 -0.461 -3.548 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.916 0.158 -5.824 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -8.417 1.870 -3.998 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.566 1.816 -5.529 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -10.259 4.496 -5.751 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -8.867 4.218 -4.700 1.00 0.00 H new ATOM 476 N ASN A 34 -7.810 -1.853 -5.734 1.00 0.00 N ATOM 477 CA ASN A 34 -6.807 -2.711 -6.434 1.00 0.00 C ATOM 478 C ASN A 34 -5.391 -2.178 -6.196 1.00 0.00 C ATOM 479 O ASN A 34 -4.444 -2.610 -6.819 1.00 0.00 O ATOM 480 CB ASN A 34 -7.170 -2.638 -7.918 1.00 0.00 C ATOM 481 CG ASN A 34 -8.176 -3.741 -8.251 1.00 0.00 C ATOM 482 OD1 ASN A 34 -8.300 -4.143 -9.392 1.00 0.00 O ATOM 483 ND2 ASN A 34 -8.907 -4.252 -7.297 1.00 0.00 N ATOM 0 H ASN A 34 -8.363 -2.333 -5.024 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.824 -3.737 -6.068 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.594 -1.661 -8.152 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.274 -2.751 -8.529 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.581 -4.988 -7.509 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.804 -3.916 -6.340 1.00 0.00 H new ATOM 490 N LYS A 35 -5.241 -1.248 -5.294 1.00 0.00 N ATOM 491 CA LYS A 35 -3.888 -0.689 -5.010 1.00 0.00 C ATOM 492 C LYS A 35 -3.657 -0.631 -3.503 1.00 0.00 C ATOM 493 O LYS A 35 -4.585 -0.522 -2.726 1.00 0.00 O ATOM 494 CB LYS A 35 -3.904 0.717 -5.607 1.00 0.00 C ATOM 495 CG LYS A 35 -4.183 0.627 -7.107 1.00 0.00 C ATOM 496 CD LYS A 35 -3.092 1.378 -7.872 1.00 0.00 C ATOM 497 CE LYS A 35 -2.963 0.796 -9.281 1.00 0.00 C ATOM 498 NZ LYS A 35 -1.511 0.509 -9.444 1.00 0.00 N ATOM 0 H LYS A 35 -5.999 -0.850 -4.740 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.089 -1.297 -5.434 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.668 1.323 -5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.947 1.209 -5.432 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.210 -0.416 -7.421 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.160 1.054 -7.333 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.336 2.439 -7.926 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.141 1.296 -7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.560 -0.110 -9.391 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.313 1.502 -10.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.299 0.351 -10.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.956 1.317 -9.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.262 -0.342 -8.900 1.00 0.00 H new ATOM 512 N CYS A 36 -2.429 -0.709 -3.080 1.00 0.00 N ATOM 513 CA CYS A 36 -2.153 -0.667 -1.618 1.00 0.00 C ATOM 514 C CYS A 36 -2.394 0.735 -1.061 1.00 0.00 C ATOM 515 O CYS A 36 -1.983 1.726 -1.632 1.00 0.00 O ATOM 516 CB CYS A 36 -0.678 -1.036 -1.468 1.00 0.00 C ATOM 517 SG CYS A 36 -0.343 -2.593 -2.321 1.00 0.00 S ATOM 0 H CYS A 36 -1.608 -0.800 -3.678 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.807 -1.348 -1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.052 -0.244 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.423 -1.128 -0.412 1.00 0.00 H new ATOM 522 N ARG A 37 -3.035 0.816 0.068 1.00 0.00 N ATOM 523 CA ARG A 37 -3.286 2.139 0.696 1.00 0.00 C ATOM 524 C ARG A 37 -2.499 2.211 2.006 1.00 0.00 C ATOM 525 O ARG A 37 -2.737 1.450 2.921 1.00 0.00 O ATOM 526 CB ARG A 37 -4.792 2.171 0.956 1.00 0.00 C ATOM 527 CG ARG A 37 -5.137 3.382 1.821 1.00 0.00 C ATOM 528 CD ARG A 37 -5.231 2.949 3.284 1.00 0.00 C ATOM 529 NE ARG A 37 -5.743 4.146 4.007 1.00 0.00 N ATOM 530 CZ ARG A 37 -5.551 4.267 5.294 1.00 0.00 C ATOM 531 NH1 ARG A 37 -4.917 3.335 5.955 1.00 0.00 N ATOM 532 NH2 ARG A 37 -5.995 5.322 5.920 1.00 0.00 N ATOM 0 H ARG A 37 -3.399 0.016 0.587 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.977 2.982 0.078 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.333 2.220 0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.105 1.254 1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.376 4.154 1.707 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.083 3.817 1.497 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.903 2.099 3.402 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.258 2.642 3.668 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.245 4.873 3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.570 2.510 5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -4.769 3.433 6.959 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.491 6.050 5.405 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -5.847 5.419 6.924 1.00 0.00 H new ATOM 546 N CYS A 38 -1.543 3.091 2.100 1.00 0.00 N ATOM 547 CA CYS A 38 -0.736 3.163 3.350 1.00 0.00 C ATOM 548 C CYS A 38 -1.150 4.356 4.207 1.00 0.00 C ATOM 549 O CYS A 38 -1.801 5.271 3.745 1.00 0.00 O ATOM 550 CB CYS A 38 0.705 3.322 2.872 1.00 0.00 C ATOM 551 SG CYS A 38 1.307 1.730 2.266 1.00 0.00 S ATOM 0 H CYS A 38 -1.286 3.759 1.373 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.874 2.279 3.973 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.758 4.070 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.335 3.676 3.688 1.00 0.00 H new ATOM 556 N TYR A 39 -0.773 4.354 5.458 1.00 0.00 N ATOM 557 CA TYR A 39 -1.146 5.499 6.337 1.00 0.00 C ATOM 558 C TYR A 39 0.086 6.009 7.095 1.00 0.00 C ATOM 559 O TYR A 39 0.907 5.241 7.554 1.00 0.00 O ATOM 560 CB TYR A 39 -2.210 4.947 7.298 1.00 0.00 C ATOM 561 CG TYR A 39 -1.568 4.404 8.558 1.00 0.00 C ATOM 562 CD1 TYR A 39 -0.654 3.346 8.488 1.00 0.00 C ATOM 563 CD2 TYR A 39 -1.888 4.970 9.798 1.00 0.00 C ATOM 564 CE1 TYR A 39 -0.063 2.855 9.658 1.00 0.00 C ATOM 565 CE2 TYR A 39 -1.297 4.479 10.967 1.00 0.00 C ATOM 566 CZ TYR A 39 -0.384 3.422 10.897 1.00 0.00 C ATOM 567 OH TYR A 39 0.200 2.938 12.050 1.00 0.00 O ATOM 0 H TYR A 39 -0.228 3.617 5.905 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.531 6.347 5.771 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.917 5.735 7.556 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.778 4.158 6.805 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -0.405 2.909 7.532 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -2.592 5.787 9.852 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.641 2.038 9.605 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.546 4.916 11.923 1.00 0.00 H new ATOM 0 HH TYR A 39 -0.131 3.443 12.822 1.00 0.00 H new ATOM 577 N THR A 40 0.215 7.299 7.233 1.00 0.00 N ATOM 578 CA THR A 40 1.389 7.857 7.962 1.00 0.00 C ATOM 579 C THR A 40 1.264 7.571 9.462 1.00 0.00 C ATOM 580 O THR A 40 0.200 7.144 9.878 1.00 0.00 O ATOM 581 CB THR A 40 1.344 9.363 7.696 1.00 0.00 C ATOM 582 OG1 THR A 40 0.040 9.853 7.976 1.00 0.00 O ATOM 583 CG2 THR A 40 1.690 9.632 6.231 1.00 0.00 C ATOM 584 OXT THR A 40 2.236 7.786 10.168 1.00 0.00 O ATOM 0 H THR A 40 -0.442 7.991 6.873 1.00 0.00 H new ATOM 0 HA THR A 40 2.329 7.414 7.632 1.00 0.00 H new ATOM 0 HB THR A 40 2.066 9.869 8.337 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.010 10.818 7.808 1.00 0.00 H new ATOM 0 HG21 THR A 40 1.658 10.705 6.041 1.00 0.00 H new ATOM 0 HG22 THR A 40 2.690 9.255 6.018 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.968 9.128 5.588 1.00 0.00 H new TER 592 THR A 40