USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 22 GLN : amide:sc= -0.368 K(o=0.71,f=-5.7!) USER MOD Set 1.2: A 26 TYR OH : rot 80:sc= 1.08 USER MOD Single : A 1 THR N :NH3+ -168:sc= 2.4 (180deg=2.05) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.471 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00231 USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= 0.302 K(o=0.3,f=-10!) USER MOD Single : A 13 GLN : amide:sc= 0.655 K(o=0.66,f=-0.17) USER MOD Single : A 16 LYS NZ :NH3+ -125:sc= -0.0804 (180deg=-4.93!) USER MOD Single : A 24 THR OG1 : rot 74:sc= 0.692 USER MOD Single : A 25 SER OG : rot 37:sc= 0.609 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 175:sc= 1.16 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.00817 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 51:sc= 0.638 USER MOD Single : A 44 THR OG1 : rot 53:sc= 1.04 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ -169:sc= 1.11 (180deg=1.07) USER MOD Single : A 52 LYS NZ :NH3+ -156:sc= -0.286 (180deg=-2.59!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0.707 USER MOD Single : A 59 THR OG1 : rot 50:sc= 0.834 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 9.152 10.279 3.189 1.00 0.00 N ATOM 2 CA THR A 1 9.346 10.780 4.538 1.00 0.00 C ATOM 3 C THR A 1 9.658 9.605 5.475 1.00 0.00 C ATOM 4 O THR A 1 10.783 9.426 5.914 1.00 0.00 O ATOM 5 CB THR A 1 8.022 11.466 4.899 1.00 0.00 C ATOM 6 OG1 THR A 1 7.020 10.636 4.315 1.00 0.00 O ATOM 7 CG2 THR A 1 7.946 12.889 4.324 1.00 0.00 C ATOM 0 H1 THR A 1 9.143 11.076 2.521 1.00 0.00 H new ATOM 0 H2 THR A 1 9.928 9.631 2.945 1.00 0.00 H new ATOM 0 H3 THR A 1 8.246 9.771 3.134 1.00 0.00 H new ATOM 0 HA THR A 1 10.179 11.477 4.625 1.00 0.00 H new ATOM 0 HB THR A 1 7.905 11.575 5.977 1.00 0.00 H new ATOM 0 HG1 THR A 1 6.134 11.010 4.505 1.00 0.00 H new ATOM 0 HG21 THR A 1 6.994 13.343 4.600 1.00 0.00 H new ATOM 0 HG22 THR A 1 8.764 13.488 4.725 1.00 0.00 H new ATOM 0 HG23 THR A 1 8.026 12.847 3.238 1.00 0.00 H new ATOM 17 N ALA A 2 8.595 8.810 5.707 1.00 0.00 N ATOM 18 CA ALA A 2 8.696 7.611 6.529 1.00 0.00 C ATOM 19 C ALA A 2 8.582 6.377 5.623 1.00 0.00 C ATOM 20 O ALA A 2 9.526 5.623 5.436 1.00 0.00 O ATOM 21 CB ALA A 2 7.599 7.635 7.604 1.00 0.00 C ATOM 0 H ALA A 2 7.662 8.985 5.333 1.00 0.00 H new ATOM 0 HA ALA A 2 9.659 7.572 7.039 1.00 0.00 H new ATOM 0 HB1 ALA A 2 7.673 6.739 8.220 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.724 8.518 8.231 1.00 0.00 H new ATOM 0 HB3 ALA A 2 6.621 7.666 7.125 1.00 0.00 H new ATOM 27 N LEU A 3 7.365 6.230 5.062 1.00 0.00 N ATOM 28 CA LEU A 3 7.064 5.077 4.216 1.00 0.00 C ATOM 29 C LEU A 3 6.954 5.549 2.746 1.00 0.00 C ATOM 30 O LEU A 3 5.880 5.701 2.174 1.00 0.00 O ATOM 31 CB LEU A 3 5.781 4.396 4.755 1.00 0.00 C ATOM 32 CG LEU A 3 5.779 2.857 4.619 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.139 2.356 3.219 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.652 2.173 5.682 1.00 0.00 C ATOM 0 H LEU A 3 6.593 6.886 5.181 1.00 0.00 H new ATOM 0 HA LEU A 3 7.856 4.329 4.242 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.658 4.657 5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.918 4.798 4.224 1.00 0.00 H new ATOM 0 HG LEU A 3 4.742 2.569 4.793 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.116 1.266 3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.419 2.743 2.498 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.139 2.701 2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.616 1.093 5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.681 2.518 5.584 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.279 2.423 6.675 1.00 0.00 H new ATOM 46 N PHE A 4 8.169 5.757 2.197 1.00 0.00 N ATOM 47 CA PHE A 4 8.404 6.150 0.799 1.00 0.00 C ATOM 48 C PHE A 4 7.720 5.128 -0.156 1.00 0.00 C ATOM 49 O PHE A 4 7.388 4.028 0.258 1.00 0.00 O ATOM 50 CB PHE A 4 9.942 6.172 0.566 1.00 0.00 C ATOM 51 CG PHE A 4 10.659 7.177 1.435 1.00 0.00 C ATOM 52 CD1 PHE A 4 11.073 6.857 2.725 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.945 8.447 0.936 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.759 7.784 3.496 1.00 0.00 C ATOM 55 CE2 PHE A 4 11.647 9.371 1.700 1.00 0.00 C ATOM 56 CZ PHE A 4 12.053 9.039 2.984 1.00 0.00 C ATOM 0 H PHE A 4 9.032 5.653 2.730 1.00 0.00 H new ATOM 0 HA PHE A 4 7.982 7.134 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.347 5.179 0.760 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.141 6.399 -0.481 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.858 5.879 3.129 1.00 0.00 H new ATOM 0 HD2 PHE A 4 10.617 8.716 -0.057 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.065 7.527 4.499 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.876 10.346 1.295 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.596 9.755 3.583 1.00 0.00 H new ATOM 66 N THR A 5 7.574 5.501 -1.451 1.00 0.00 N ATOM 67 CA THR A 5 6.947 4.597 -2.414 1.00 0.00 C ATOM 68 C THR A 5 7.947 3.525 -2.889 1.00 0.00 C ATOM 69 O THR A 5 7.592 2.393 -3.200 1.00 0.00 O ATOM 70 CB THR A 5 6.586 5.461 -3.634 1.00 0.00 C ATOM 71 OG1 THR A 5 7.762 6.209 -3.942 1.00 0.00 O ATOM 72 CG2 THR A 5 5.427 6.424 -3.342 1.00 0.00 C ATOM 0 H THR A 5 7.876 6.397 -1.833 1.00 0.00 H new ATOM 0 HA THR A 5 6.087 4.103 -1.962 1.00 0.00 H new ATOM 0 HB THR A 5 6.260 4.827 -4.459 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.591 6.782 -4.719 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.209 7.012 -4.233 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.543 5.853 -3.059 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.705 7.091 -2.526 1.00 0.00 H new ATOM 80 N MET A 6 9.210 3.989 -2.880 1.00 0.00 N ATOM 81 CA MET A 6 10.428 3.240 -3.191 1.00 0.00 C ATOM 82 C MET A 6 10.215 2.127 -4.241 1.00 0.00 C ATOM 83 O MET A 6 10.314 0.940 -3.959 1.00 0.00 O ATOM 84 CB MET A 6 11.085 2.713 -1.895 1.00 0.00 C ATOM 85 CG MET A 6 10.096 2.202 -0.835 1.00 0.00 C ATOM 86 SD MET A 6 10.907 1.153 0.385 1.00 0.00 S ATOM 87 CE MET A 6 10.206 -0.431 -0.117 1.00 0.00 C ATOM 0 H MET A 6 9.413 4.959 -2.639 1.00 0.00 H new ATOM 0 HA MET A 6 11.120 3.938 -3.662 1.00 0.00 H new ATOM 0 HB2 MET A 6 11.769 1.905 -2.153 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.685 3.511 -1.458 1.00 0.00 H new ATOM 0 HG2 MET A 6 9.630 3.050 -0.333 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.298 1.642 -1.322 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.592 -1.220 0.528 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.120 -0.392 -0.032 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.482 -0.640 -1.151 1.00 0.00 H new ATOM 97 N GLY A 7 9.937 2.606 -5.470 1.00 0.00 N ATOM 98 CA GLY A 7 9.720 1.727 -6.619 1.00 0.00 C ATOM 99 C GLY A 7 8.255 1.775 -7.065 1.00 0.00 C ATOM 100 O GLY A 7 7.941 1.757 -8.247 1.00 0.00 O ATOM 0 H GLY A 7 9.859 3.600 -5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.367 2.030 -7.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.993 0.704 -6.358 1.00 0.00 H new ATOM 104 N GLY A 8 7.393 1.868 -6.033 1.00 0.00 N ATOM 105 CA GLY A 8 5.956 2.003 -6.240 1.00 0.00 C ATOM 106 C GLY A 8 5.627 3.317 -6.980 1.00 0.00 C ATOM 107 O GLY A 8 6.522 4.067 -7.351 1.00 0.00 O ATOM 0 H GLY A 8 7.676 1.851 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.586 1.154 -6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.443 1.984 -5.279 1.00 0.00 H new ATOM 111 N ASN A 9 4.314 3.536 -7.213 1.00 0.00 N ATOM 112 CA ASN A 9 3.883 4.662 -8.045 1.00 0.00 C ATOM 113 C ASN A 9 3.217 5.762 -7.182 1.00 0.00 C ATOM 114 O ASN A 9 3.878 6.365 -6.343 1.00 0.00 O ATOM 115 CB ASN A 9 3.130 4.086 -9.284 1.00 0.00 C ATOM 116 CG ASN A 9 1.816 3.286 -9.050 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.061 3.560 -8.130 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.530 2.309 -9.935 1.00 0.00 N ATOM 0 H ASN A 9 3.558 2.960 -6.844 1.00 0.00 H new ATOM 0 HA ASN A 9 4.704 5.229 -8.484 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.897 4.919 -9.947 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.822 3.437 -9.820 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.664 1.777 -9.846 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.180 2.102 -10.694 1.00 0.00 H new ATOM 125 N ALA A 10 1.920 6.025 -7.431 1.00 0.00 N ATOM 126 CA ALA A 10 1.149 7.001 -6.629 1.00 0.00 C ATOM 127 C ALA A 10 1.839 8.362 -6.425 1.00 0.00 C ATOM 128 O ALA A 10 1.783 8.942 -5.350 1.00 0.00 O ATOM 129 CB ALA A 10 0.839 6.356 -5.274 1.00 0.00 C ATOM 0 H ALA A 10 1.384 5.580 -8.176 1.00 0.00 H new ATOM 0 HA ALA A 10 0.243 7.233 -7.190 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.270 7.054 -4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.255 5.449 -5.428 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.772 6.105 -4.768 1.00 0.00 H new ATOM 135 N GLU A 11 2.471 8.846 -7.508 1.00 0.00 N ATOM 136 CA GLU A 11 3.079 10.176 -7.523 1.00 0.00 C ATOM 137 C GLU A 11 4.017 10.452 -6.323 1.00 0.00 C ATOM 138 O GLU A 11 4.088 11.565 -5.812 1.00 0.00 O ATOM 139 CB GLU A 11 1.969 11.248 -7.626 1.00 0.00 C ATOM 140 CG GLU A 11 1.223 11.267 -8.974 1.00 0.00 C ATOM 141 CD GLU A 11 0.505 9.950 -9.291 1.00 0.00 C ATOM 142 OE1 GLU A 11 -0.582 9.700 -8.774 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.031 9.153 -10.071 1.00 0.00 O ATOM 0 H GLU A 11 2.571 8.331 -8.383 1.00 0.00 H new ATOM 0 HA GLU A 11 3.723 10.222 -8.401 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.246 11.082 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.412 12.229 -7.456 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.494 12.077 -8.966 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.934 11.486 -9.771 1.00 0.00 H new ATOM 150 N GLY A 12 4.745 9.396 -5.902 1.00 0.00 N ATOM 151 CA GLY A 12 5.709 9.593 -4.807 1.00 0.00 C ATOM 152 C GLY A 12 5.030 9.720 -3.427 1.00 0.00 C ATOM 153 O GLY A 12 5.703 9.897 -2.419 1.00 0.00 O ATOM 0 H GLY A 12 4.689 8.450 -6.280 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.406 8.755 -4.788 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.295 10.491 -5.002 1.00 0.00 H new ATOM 157 N GLN A 13 3.683 9.642 -3.412 1.00 0.00 N ATOM 158 CA GLN A 13 2.967 9.765 -2.151 1.00 0.00 C ATOM 159 C GLN A 13 3.250 8.522 -1.274 1.00 0.00 C ATOM 160 O GLN A 13 3.145 7.395 -1.738 1.00 0.00 O ATOM 161 CB GLN A 13 1.451 9.940 -2.379 1.00 0.00 C ATOM 162 CG GLN A 13 1.032 11.164 -3.227 1.00 0.00 C ATOM 163 CD GLN A 13 1.770 12.457 -2.803 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.359 13.116 -1.859 1.00 0.00 O ATOM 165 NE2 GLN A 13 2.878 12.794 -3.490 1.00 0.00 N ATOM 0 H GLN A 13 3.097 9.499 -4.234 1.00 0.00 H new ATOM 0 HA GLN A 13 3.322 10.657 -1.635 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.070 9.040 -2.862 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.963 10.012 -1.407 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.236 10.961 -4.278 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.043 11.316 -3.134 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.188 12.217 -4.272 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.407 13.626 -3.228 1.00 0.00 H new ATOM 174 N PRO A 14 3.619 8.753 0.014 1.00 0.00 N ATOM 175 CA PRO A 14 4.007 7.665 0.904 1.00 0.00 C ATOM 176 C PRO A 14 2.831 6.722 1.215 1.00 0.00 C ATOM 177 O PRO A 14 1.681 7.159 1.330 1.00 0.00 O ATOM 178 CB PRO A 14 4.509 8.379 2.169 1.00 0.00 C ATOM 179 CG PRO A 14 3.837 9.757 2.146 1.00 0.00 C ATOM 180 CD PRO A 14 3.663 10.065 0.659 1.00 0.00 C ATOM 0 HA PRO A 14 4.765 7.021 0.457 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.239 7.824 3.068 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.595 8.470 2.165 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.878 9.741 2.664 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.453 10.509 2.639 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.748 10.628 0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.489 10.666 0.279 1.00 0.00 H new ATOM 188 N CYS A 15 3.193 5.419 1.363 1.00 0.00 N ATOM 189 CA CYS A 15 2.229 4.355 1.685 1.00 0.00 C ATOM 190 C CYS A 15 1.250 4.872 2.730 1.00 0.00 C ATOM 191 O CYS A 15 1.616 5.633 3.626 1.00 0.00 O ATOM 192 CB CYS A 15 2.915 3.166 2.365 1.00 0.00 C ATOM 193 SG CYS A 15 3.776 2.030 1.258 1.00 0.00 S ATOM 0 H CYS A 15 4.153 5.089 1.262 1.00 0.00 H new ATOM 0 HA CYS A 15 1.756 4.060 0.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.630 3.549 3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.164 2.605 2.921 1.00 0.00 H new ATOM 198 N LYS A 16 -0.023 4.492 2.522 1.00 0.00 N ATOM 199 CA LYS A 16 -1.069 5.036 3.369 1.00 0.00 C ATOM 200 C LYS A 16 -1.709 3.915 4.168 1.00 0.00 C ATOM 201 O LYS A 16 -2.050 2.853 3.669 1.00 0.00 O ATOM 202 CB LYS A 16 -2.069 5.808 2.484 1.00 0.00 C ATOM 203 CG LYS A 16 -2.902 6.920 3.200 1.00 0.00 C ATOM 204 CD LYS A 16 -2.091 8.203 3.510 1.00 0.00 C ATOM 205 CE LYS A 16 -0.756 8.116 4.274 1.00 0.00 C ATOM 206 NZ LYS A 16 0.440 7.841 3.455 1.00 0.00 N ATOM 0 H LYS A 16 -0.333 3.838 1.803 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.667 5.742 4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.518 6.267 1.663 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.761 5.091 2.042 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.755 7.182 2.574 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.301 6.519 4.132 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.886 8.692 2.558 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.743 8.868 4.076 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.601 9.056 4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.842 7.335 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.931 7.003 3.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.154 7.665 2.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.080 8.660 3.488 1.00 0.00 H new ATOM 220 N PHE A 17 -1.791 4.241 5.463 1.00 0.00 N ATOM 221 CA PHE A 17 -2.348 3.337 6.446 1.00 0.00 C ATOM 222 C PHE A 17 -3.356 4.176 7.245 1.00 0.00 C ATOM 223 O PHE A 17 -3.000 5.258 7.696 1.00 0.00 O ATOM 224 CB PHE A 17 -1.231 2.827 7.383 1.00 0.00 C ATOM 225 CG PHE A 17 -0.134 2.078 6.663 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.417 0.960 5.886 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.194 2.477 6.781 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.598 0.249 5.265 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.211 1.765 6.167 1.00 0.00 C ATOM 230 CZ PHE A 17 1.918 0.642 5.410 1.00 0.00 C ATOM 0 H PHE A 17 -1.474 5.132 5.845 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.815 2.468 5.983 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.795 3.675 7.910 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.671 2.175 8.137 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.442 0.641 5.765 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.435 3.356 7.361 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.358 -0.616 4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.236 2.086 6.279 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.710 0.079 4.938 1.00 0.00 H new ATOM 240 N PRO A 18 -4.606 3.675 7.419 1.00 0.00 N ATOM 241 CA PRO A 18 -5.153 2.478 6.781 1.00 0.00 C ATOM 242 C PRO A 18 -5.589 2.775 5.326 1.00 0.00 C ATOM 243 O PRO A 18 -6.222 3.791 5.068 1.00 0.00 O ATOM 244 CB PRO A 18 -6.385 2.153 7.635 1.00 0.00 C ATOM 245 CG PRO A 18 -6.846 3.508 8.182 1.00 0.00 C ATOM 246 CD PRO A 18 -5.562 4.337 8.305 1.00 0.00 C ATOM 0 HA PRO A 18 -4.429 1.665 6.727 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.166 1.680 7.040 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.137 1.464 8.442 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.561 3.983 7.511 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.340 3.398 9.147 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.729 5.372 8.005 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.201 4.357 9.333 1.00 0.00 H new ATOM 254 N PHE A 19 -5.240 1.849 4.410 1.00 0.00 N ATOM 255 CA PHE A 19 -5.689 1.963 3.023 1.00 0.00 C ATOM 256 C PHE A 19 -6.795 0.913 2.856 1.00 0.00 C ATOM 257 O PHE A 19 -6.748 -0.163 3.440 1.00 0.00 O ATOM 258 CB PHE A 19 -4.589 1.752 1.959 1.00 0.00 C ATOM 259 CG PHE A 19 -3.965 0.347 1.952 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.968 -0.097 2.845 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.407 -0.549 0.967 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.390 -1.352 2.695 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.823 -1.828 0.827 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.804 -2.206 1.685 1.00 0.00 C ATOM 0 H PHE A 19 -4.661 1.033 4.607 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.028 2.985 2.851 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.011 1.952 0.974 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.799 2.485 2.122 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.650 0.545 3.654 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.208 -0.256 0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.610 -1.665 3.373 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.168 -2.504 0.059 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.330 -3.169 1.567 1.00 0.00 H new ATOM 274 N ARG A 20 -7.804 1.295 2.059 1.00 0.00 N ATOM 275 CA ARG A 20 -8.965 0.436 1.858 1.00 0.00 C ATOM 276 C ARG A 20 -8.850 -0.243 0.476 1.00 0.00 C ATOM 277 O ARG A 20 -8.771 0.425 -0.550 1.00 0.00 O ATOM 278 CB ARG A 20 -10.197 1.353 1.971 1.00 0.00 C ATOM 279 CG ARG A 20 -11.480 0.681 2.475 1.00 0.00 C ATOM 280 CD ARG A 20 -12.074 -0.424 1.550 1.00 0.00 C ATOM 281 NE ARG A 20 -11.914 -0.198 0.089 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.287 0.934 -0.536 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.830 1.959 0.105 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.066 1.034 -1.829 1.00 0.00 N ATOM 0 H ARG A 20 -7.834 2.180 1.553 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.041 -0.365 2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.953 2.178 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.396 1.786 0.991 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.278 0.241 3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.237 1.451 2.623 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.607 -1.375 1.805 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.137 -0.522 1.769 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.498 -0.943 -0.471 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.980 1.909 1.113 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.098 2.798 -0.409 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.622 0.265 -2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.338 1.880 -2.329 1.00 0.00 H new ATOM 298 N PHE A 21 -8.827 -1.591 0.517 1.00 0.00 N ATOM 299 CA PHE A 21 -8.670 -2.429 -0.673 1.00 0.00 C ATOM 300 C PHE A 21 -9.657 -3.589 -0.527 1.00 0.00 C ATOM 301 O PHE A 21 -9.891 -4.061 0.572 1.00 0.00 O ATOM 302 CB PHE A 21 -7.217 -2.930 -0.685 1.00 0.00 C ATOM 303 CG PHE A 21 -6.934 -4.012 -1.690 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.349 -3.906 -3.006 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.229 -5.139 -1.305 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.018 -4.874 -3.945 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.897 -6.119 -2.229 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.280 -5.984 -3.556 1.00 0.00 C ATOM 0 H PHE A 21 -8.918 -2.123 1.382 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.870 -1.900 -1.605 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.557 -2.086 -0.885 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.967 -3.301 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.941 -3.055 -3.308 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.934 -5.257 -0.273 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.333 -4.764 -4.972 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.339 -6.989 -1.915 1.00 0.00 H new ATOM 0 HZ PHE A 21 -6.006 -6.737 -4.281 1.00 0.00 H new ATOM 318 N GLN A 22 -10.251 -4.016 -1.650 1.00 0.00 N ATOM 319 CA GLN A 22 -11.236 -5.097 -1.638 1.00 0.00 C ATOM 320 C GLN A 22 -12.383 -4.788 -0.632 1.00 0.00 C ATOM 321 O GLN A 22 -12.895 -5.681 0.035 1.00 0.00 O ATOM 322 CB GLN A 22 -10.649 -6.479 -1.252 1.00 0.00 C ATOM 323 CG GLN A 22 -9.569 -7.048 -2.197 1.00 0.00 C ATOM 324 CD GLN A 22 -8.500 -7.751 -1.358 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.019 -7.197 -0.387 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.148 -8.979 -1.749 1.00 0.00 N ATOM 0 H GLN A 22 -10.064 -3.628 -2.575 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.601 -5.150 -2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.223 -6.403 -0.251 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.468 -7.196 -1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.016 -7.748 -2.902 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.121 -6.246 -2.784 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.583 -9.397 -2.571 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.444 -9.499 -1.225 1.00 0.00 H new ATOM 335 N GLY A 23 -12.726 -3.487 -0.493 1.00 0.00 N ATOM 336 CA GLY A 23 -13.776 -3.143 0.474 1.00 0.00 C ATOM 337 C GLY A 23 -13.405 -3.447 1.953 1.00 0.00 C ATOM 338 O GLY A 23 -14.250 -3.393 2.835 1.00 0.00 O ATOM 0 H GLY A 23 -12.317 -2.706 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.007 -2.082 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.683 -3.691 0.219 1.00 0.00 H new ATOM 342 N THR A 24 -12.114 -3.775 2.167 1.00 0.00 N ATOM 343 CA THR A 24 -11.548 -4.153 3.451 1.00 0.00 C ATOM 344 C THR A 24 -10.435 -3.147 3.833 1.00 0.00 C ATOM 345 O THR A 24 -9.771 -2.575 2.978 1.00 0.00 O ATOM 346 CB THR A 24 -11.012 -5.584 3.253 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.028 -6.395 2.678 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.579 -6.240 4.568 1.00 0.00 C ATOM 0 H THR A 24 -11.424 -3.780 1.416 1.00 0.00 H new ATOM 0 HA THR A 24 -12.270 -4.133 4.267 1.00 0.00 H new ATOM 0 HB THR A 24 -10.141 -5.506 2.603 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.134 -6.165 1.731 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.210 -7.246 4.369 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.787 -5.648 5.027 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.431 -6.294 5.246 1.00 0.00 H new ATOM 356 N SER A 25 -10.285 -2.936 5.153 1.00 0.00 N ATOM 357 CA SER A 25 -9.312 -1.989 5.691 1.00 0.00 C ATOM 358 C SER A 25 -7.975 -2.690 5.990 1.00 0.00 C ATOM 359 O SER A 25 -7.963 -3.702 6.682 1.00 0.00 O ATOM 360 CB SER A 25 -9.904 -1.536 7.030 1.00 0.00 C ATOM 361 OG SER A 25 -10.320 -2.677 7.765 1.00 0.00 O ATOM 0 H SER A 25 -10.834 -3.417 5.866 1.00 0.00 H new ATOM 0 HA SER A 25 -9.127 -1.177 4.988 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.163 -0.973 7.597 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.749 -0.869 6.861 1.00 0.00 H new ATOM 0 HG SER A 25 -9.686 -3.410 7.619 1.00 0.00 H new ATOM 367 N TYR A 26 -6.883 -2.093 5.472 1.00 0.00 N ATOM 368 CA TYR A 26 -5.528 -2.606 5.662 1.00 0.00 C ATOM 369 C TYR A 26 -4.641 -1.540 6.310 1.00 0.00 C ATOM 370 O TYR A 26 -4.582 -0.408 5.854 1.00 0.00 O ATOM 371 CB TYR A 26 -4.890 -2.895 4.300 1.00 0.00 C ATOM 372 CG TYR A 26 -5.544 -4.049 3.610 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.724 -3.879 2.899 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.975 -5.312 3.682 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.347 -4.973 2.322 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.611 -6.395 3.104 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.824 -6.242 2.473 1.00 0.00 C ATOM 378 OH TYR A 26 -7.508 -7.355 2.044 1.00 0.00 O ATOM 0 H TYR A 26 -6.925 -1.242 4.911 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.600 -3.500 6.282 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.961 -2.008 3.670 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.829 -3.106 4.434 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.156 -2.894 2.796 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.032 -5.450 4.191 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.251 -4.832 1.748 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.151 -7.371 3.148 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.398 -7.454 1.075 1.00 0.00 H new ATOM 388 N ASP A 27 -3.917 -1.979 7.350 1.00 0.00 N ATOM 389 CA ASP A 27 -2.962 -1.139 8.066 1.00 0.00 C ATOM 390 C ASP A 27 -1.547 -1.750 7.982 1.00 0.00 C ATOM 391 O ASP A 27 -0.666 -1.430 8.770 1.00 0.00 O ATOM 392 CB ASP A 27 -3.426 -0.988 9.531 1.00 0.00 C ATOM 393 CG ASP A 27 -3.489 -2.318 10.317 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.667 -3.373 9.705 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.364 -2.279 11.539 1.00 0.00 O ATOM 0 H ASP A 27 -3.982 -2.929 7.714 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.919 -0.150 7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.749 -0.306 10.046 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.413 -0.526 9.542 1.00 0.00 H new ATOM 400 N SER A 28 -1.372 -2.647 6.987 1.00 0.00 N ATOM 401 CA SER A 28 -0.096 -3.337 6.859 1.00 0.00 C ATOM 402 C SER A 28 0.167 -3.727 5.398 1.00 0.00 C ATOM 403 O SER A 28 -0.751 -3.935 4.615 1.00 0.00 O ATOM 404 CB SER A 28 -0.197 -4.629 7.698 1.00 0.00 C ATOM 405 OG SER A 28 -1.292 -5.429 7.276 1.00 0.00 O ATOM 0 H SER A 28 -2.076 -2.895 6.292 1.00 0.00 H new ATOM 0 HA SER A 28 0.713 -2.689 7.196 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.729 -5.198 7.608 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.314 -4.374 8.751 1.00 0.00 H new ATOM 0 HG SER A 28 -1.333 -6.242 7.822 1.00 0.00 H new ATOM 411 N CYS A 29 1.477 -3.868 5.127 1.00 0.00 N ATOM 412 CA CYS A 29 2.003 -4.309 3.837 1.00 0.00 C ATOM 413 C CYS A 29 1.415 -5.671 3.379 1.00 0.00 C ATOM 414 O CYS A 29 1.512 -6.649 4.117 1.00 0.00 O ATOM 415 CB CYS A 29 3.494 -4.545 4.070 1.00 0.00 C ATOM 416 SG CYS A 29 4.384 -3.111 4.709 1.00 0.00 S ATOM 0 H CYS A 29 2.206 -3.674 5.814 1.00 0.00 H new ATOM 0 HA CYS A 29 1.760 -3.563 3.080 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.614 -5.373 4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.952 -4.853 3.130 1.00 0.00 H new ATOM 421 N THR A 30 0.842 -5.722 2.153 1.00 0.00 N ATOM 422 CA THR A 30 0.256 -6.973 1.653 1.00 0.00 C ATOM 423 C THR A 30 0.980 -7.426 0.372 1.00 0.00 C ATOM 424 O THR A 30 1.728 -6.678 -0.240 1.00 0.00 O ATOM 425 CB THR A 30 -1.257 -6.774 1.410 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.815 -8.032 1.061 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.559 -5.752 0.290 1.00 0.00 C ATOM 0 H THR A 30 0.777 -4.931 1.512 1.00 0.00 H new ATOM 0 HA THR A 30 0.382 -7.760 2.397 1.00 0.00 H new ATOM 0 HB THR A 30 -1.697 -6.376 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.787 -7.946 0.975 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.638 -5.656 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.137 -4.783 0.558 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.116 -6.095 -0.645 1.00 0.00 H new ATOM 435 N THR A 31 0.687 -8.685 0.005 1.00 0.00 N ATOM 436 CA THR A 31 1.188 -9.299 -1.222 1.00 0.00 C ATOM 437 C THR A 31 0.005 -9.691 -2.132 1.00 0.00 C ATOM 438 O THR A 31 0.200 -10.281 -3.187 1.00 0.00 O ATOM 439 CB THR A 31 2.034 -10.540 -0.878 1.00 0.00 C ATOM 440 OG1 THR A 31 1.479 -11.119 0.296 1.00 0.00 O ATOM 441 CG2 THR A 31 3.511 -10.179 -0.657 1.00 0.00 C ATOM 0 H THR A 31 0.093 -9.303 0.558 1.00 0.00 H new ATOM 0 HA THR A 31 1.816 -8.583 -1.752 1.00 0.00 H new ATOM 0 HB THR A 31 2.010 -11.245 -1.709 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.994 -11.915 0.543 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.074 -11.081 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.915 -9.730 -1.564 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.593 -9.470 0.167 1.00 0.00 H new ATOM 449 N GLU A 32 -1.229 -9.343 -1.708 1.00 0.00 N ATOM 450 CA GLU A 32 -2.393 -9.689 -2.523 1.00 0.00 C ATOM 451 C GLU A 32 -2.289 -9.089 -3.942 1.00 0.00 C ATOM 452 O GLU A 32 -2.417 -7.887 -4.131 1.00 0.00 O ATOM 453 CB GLU A 32 -3.641 -9.129 -1.834 1.00 0.00 C ATOM 454 CG GLU A 32 -4.046 -9.925 -0.587 1.00 0.00 C ATOM 455 CD GLU A 32 -5.016 -9.082 0.246 1.00 0.00 C ATOM 456 OE1 GLU A 32 -4.590 -8.045 0.751 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.180 -9.453 0.364 1.00 0.00 O ATOM 0 H GLU A 32 -1.433 -8.844 -0.842 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.446 -10.773 -2.620 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.459 -8.092 -1.553 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.470 -9.127 -2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.516 -10.865 -0.876 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.164 -10.177 0.002 1.00 0.00 H new ATOM 464 N GLY A 33 -2.066 -9.993 -4.916 1.00 0.00 N ATOM 465 CA GLY A 33 -1.984 -9.588 -6.319 1.00 0.00 C ATOM 466 C GLY A 33 -0.550 -9.579 -6.869 1.00 0.00 C ATOM 467 O GLY A 33 -0.355 -9.521 -8.076 1.00 0.00 O ATOM 0 H GLY A 33 -1.942 -10.992 -4.754 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.592 -10.264 -6.921 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.413 -8.592 -6.427 1.00 0.00 H new ATOM 471 N ARG A 34 0.436 -9.644 -5.953 1.00 0.00 N ATOM 472 CA ARG A 34 1.837 -9.654 -6.416 1.00 0.00 C ATOM 473 C ARG A 34 2.508 -10.955 -5.964 1.00 0.00 C ATOM 474 O ARG A 34 2.667 -11.229 -4.782 1.00 0.00 O ATOM 475 CB ARG A 34 2.606 -8.473 -5.814 1.00 0.00 C ATOM 476 CG ARG A 34 2.077 -7.122 -6.324 1.00 0.00 C ATOM 477 CD ARG A 34 3.129 -5.990 -6.216 1.00 0.00 C ATOM 478 NE ARG A 34 4.083 -6.072 -7.338 1.00 0.00 N ATOM 479 CZ ARG A 34 4.217 -5.125 -8.300 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.487 -4.014 -8.273 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.099 -5.328 -9.271 1.00 0.00 N ATOM 0 H ARG A 34 0.302 -9.688 -4.943 1.00 0.00 H new ATOM 0 HA ARG A 34 1.848 -9.576 -7.503 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.529 -8.506 -4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.664 -8.565 -6.061 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.767 -7.227 -7.364 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.191 -6.845 -5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.632 -5.020 -6.222 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.663 -6.069 -5.269 1.00 0.00 H new ATOM 0 HE ARG A 34 4.682 -6.896 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.814 -3.864 -7.521 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.600 -3.312 -9.004 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.658 -6.181 -9.282 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.218 -4.631 -10.006 1.00 0.00 H new ATOM 495 N THR A 35 2.927 -11.713 -6.990 1.00 0.00 N ATOM 496 CA THR A 35 3.626 -12.975 -6.776 1.00 0.00 C ATOM 497 C THR A 35 5.082 -12.838 -7.255 1.00 0.00 C ATOM 498 O THR A 35 5.729 -13.806 -7.630 1.00 0.00 O ATOM 499 CB THR A 35 2.865 -14.078 -7.538 1.00 0.00 C ATOM 500 OG1 THR A 35 1.477 -13.805 -7.524 1.00 0.00 O ATOM 501 CG2 THR A 35 3.136 -15.489 -6.994 1.00 0.00 C ATOM 0 H THR A 35 2.791 -11.468 -7.971 1.00 0.00 H new ATOM 0 HA THR A 35 3.656 -13.240 -5.719 1.00 0.00 H new ATOM 0 HB THR A 35 3.236 -14.066 -8.563 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.000 -14.509 -8.011 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.570 -16.218 -7.574 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.200 -15.711 -7.072 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.830 -15.541 -5.949 1.00 0.00 H new ATOM 509 N ASP A 36 5.553 -11.574 -7.199 1.00 0.00 N ATOM 510 CA ASP A 36 6.910 -11.227 -7.613 1.00 0.00 C ATOM 511 C ASP A 36 7.817 -10.948 -6.392 1.00 0.00 C ATOM 512 O ASP A 36 8.993 -10.637 -6.537 1.00 0.00 O ATOM 513 CB ASP A 36 6.852 -10.020 -8.573 1.00 0.00 C ATOM 514 CG ASP A 36 6.193 -8.757 -7.988 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.933 -8.697 -6.790 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.940 -7.822 -8.745 1.00 0.00 O ATOM 0 H ASP A 36 5.003 -10.781 -6.868 1.00 0.00 H new ATOM 0 HA ASP A 36 7.353 -12.072 -8.139 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.867 -9.772 -8.883 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.307 -10.314 -9.470 1.00 0.00 H new ATOM 521 N GLY A 37 7.222 -11.116 -5.187 1.00 0.00 N ATOM 522 CA GLY A 37 7.972 -10.965 -3.945 1.00 0.00 C ATOM 523 C GLY A 37 7.863 -9.579 -3.315 1.00 0.00 C ATOM 524 O GLY A 37 8.260 -9.382 -2.174 1.00 0.00 O ATOM 0 H GLY A 37 6.238 -11.353 -5.062 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.620 -11.707 -3.228 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.022 -11.183 -4.139 1.00 0.00 H new ATOM 528 N TYR A 38 7.343 -8.618 -4.097 1.00 0.00 N ATOM 529 CA TYR A 38 7.305 -7.249 -3.592 1.00 0.00 C ATOM 530 C TYR A 38 5.968 -6.999 -2.889 1.00 0.00 C ATOM 531 O TYR A 38 4.894 -7.134 -3.461 1.00 0.00 O ATOM 532 CB TYR A 38 7.615 -6.283 -4.748 1.00 0.00 C ATOM 533 CG TYR A 38 8.801 -6.800 -5.526 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.979 -7.177 -4.892 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.727 -6.994 -6.893 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.001 -7.786 -5.584 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.747 -7.602 -7.588 1.00 0.00 C ATOM 538 CZ TYR A 38 10.891 -8.019 -6.939 1.00 0.00 C ATOM 539 OH TYR A 38 11.893 -8.673 -7.621 1.00 0.00 O ATOM 0 H TYR A 38 6.963 -8.757 -5.033 1.00 0.00 H new ATOM 0 HA TYR A 38 8.070 -7.075 -2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.748 -6.191 -5.403 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.827 -5.287 -4.358 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.095 -6.988 -3.835 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.849 -6.661 -7.427 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.898 -8.084 -5.061 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.651 -7.754 -8.653 1.00 0.00 H new ATOM 0 HH TYR A 38 11.648 -8.751 -8.567 1.00 0.00 H new ATOM 549 N ARG A 39 6.112 -6.646 -1.598 1.00 0.00 N ATOM 550 CA ARG A 39 4.884 -6.348 -0.828 1.00 0.00 C ATOM 551 C ARG A 39 4.481 -4.925 -1.235 1.00 0.00 C ATOM 552 O ARG A 39 5.345 -4.059 -1.342 1.00 0.00 O ATOM 553 CB ARG A 39 5.194 -6.344 0.684 1.00 0.00 C ATOM 554 CG ARG A 39 5.856 -7.598 1.272 1.00 0.00 C ATOM 555 CD ARG A 39 5.872 -7.511 2.815 1.00 0.00 C ATOM 556 NE ARG A 39 4.531 -7.720 3.375 1.00 0.00 N ATOM 557 CZ ARG A 39 4.063 -8.914 3.808 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.837 -9.995 3.854 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.794 -8.991 4.206 1.00 0.00 N ATOM 0 H ARG A 39 6.994 -6.563 -1.093 1.00 0.00 H new ATOM 0 HA ARG A 39 4.106 -7.086 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.841 -5.492 0.893 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.260 -6.174 1.219 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.313 -8.489 0.955 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.874 -7.693 0.894 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.557 -8.258 3.216 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.249 -6.536 3.122 1.00 0.00 H new ATOM 0 HE ARG A 39 3.911 -6.913 3.442 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.811 -9.937 3.558 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.456 -10.881 4.185 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.200 -8.162 4.180 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.416 -9.879 4.537 1.00 0.00 H new ATOM 573 N TRP A 40 3.172 -4.710 -1.460 1.00 0.00 N ATOM 574 CA TRP A 40 2.694 -3.390 -1.820 1.00 0.00 C ATOM 575 C TRP A 40 1.743 -2.902 -0.715 1.00 0.00 C ATOM 576 O TRP A 40 1.220 -3.674 0.084 1.00 0.00 O ATOM 577 CB TRP A 40 2.037 -3.401 -3.211 1.00 0.00 C ATOM 578 CG TRP A 40 0.742 -4.192 -3.216 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.630 -5.577 -3.381 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.605 -3.691 -3.071 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.675 -5.922 -3.359 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.466 -4.805 -3.169 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.141 -2.445 -2.868 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.814 -4.653 -3.061 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.525 -2.278 -2.750 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.363 -3.390 -2.850 1.00 0.00 C ATOM 0 H TRP A 40 2.449 -5.427 -1.397 1.00 0.00 H new ATOM 0 HA TRP A 40 3.527 -2.691 -1.893 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.839 -2.377 -3.527 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.728 -3.831 -3.936 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.456 -6.261 -3.506 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -1.027 -6.873 -3.467 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.490 -1.586 -2.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.461 -5.515 -3.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.942 -1.296 -2.583 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.433 -3.272 -2.764 1.00 0.00 H new ATOM 597 N CYS A 41 1.556 -1.576 -0.727 1.00 0.00 N ATOM 598 CA CYS A 41 0.647 -0.894 0.165 1.00 0.00 C ATOM 599 C CYS A 41 -0.217 -0.010 -0.726 1.00 0.00 C ATOM 600 O CYS A 41 0.240 0.471 -1.759 1.00 0.00 O ATOM 601 CB CYS A 41 1.449 0.016 1.091 1.00 0.00 C ATOM 602 SG CYS A 41 2.271 1.313 0.111 1.00 0.00 S ATOM 0 H CYS A 41 2.044 -0.951 -1.369 1.00 0.00 H new ATOM 0 HA CYS A 41 0.061 -1.596 0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.791 0.469 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.191 -0.567 1.637 1.00 0.00 H new ATOM 607 N GLY A 42 -1.460 0.214 -0.289 1.00 0.00 N ATOM 608 CA GLY A 42 -2.244 1.171 -1.042 1.00 0.00 C ATOM 609 C GLY A 42 -1.799 2.568 -0.604 1.00 0.00 C ATOM 610 O GLY A 42 -1.252 2.771 0.477 1.00 0.00 O ATOM 0 H GLY A 42 -1.910 -0.219 0.518 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.090 1.037 -2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.308 1.030 -0.853 1.00 0.00 H new ATOM 614 N THR A 43 -2.095 3.505 -1.500 1.00 0.00 N ATOM 615 CA THR A 43 -1.882 4.910 -1.211 1.00 0.00 C ATOM 616 C THR A 43 -3.304 5.457 -1.169 1.00 0.00 C ATOM 617 O THR A 43 -4.228 4.767 -1.586 1.00 0.00 O ATOM 618 CB THR A 43 -0.959 5.547 -2.266 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.858 4.747 -3.424 1.00 0.00 O ATOM 620 CG2 THR A 43 0.472 5.660 -1.733 1.00 0.00 C ATOM 0 H THR A 43 -2.480 3.314 -2.425 1.00 0.00 H new ATOM 0 HA THR A 43 -1.359 5.124 -0.279 1.00 0.00 H new ATOM 0 HB THR A 43 -1.395 6.520 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.756 4.516 -3.741 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.109 6.112 -2.493 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.479 6.281 -0.837 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.849 4.667 -1.488 1.00 0.00 H new ATOM 628 N THR A 44 -3.420 6.675 -0.600 1.00 0.00 N ATOM 629 CA THR A 44 -4.727 7.290 -0.378 1.00 0.00 C ATOM 630 C THR A 44 -5.541 6.449 0.638 1.00 0.00 C ATOM 631 O THR A 44 -5.186 5.331 0.993 1.00 0.00 O ATOM 632 CB THR A 44 -5.471 7.618 -1.705 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.233 6.704 -2.756 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.028 8.973 -2.263 1.00 0.00 C ATOM 0 H THR A 44 -2.628 7.240 -0.292 1.00 0.00 H new ATOM 0 HA THR A 44 -4.585 8.270 0.077 1.00 0.00 H new ATOM 0 HB THR A 44 -6.522 7.587 -1.418 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.419 5.793 -2.446 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.563 9.177 -3.190 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.249 9.755 -1.537 1.00 0.00 H new ATOM 0 HG23 THR A 44 -3.956 8.953 -2.460 1.00 0.00 H new ATOM 642 N GLU A 45 -6.642 7.066 1.104 1.00 0.00 N ATOM 643 CA GLU A 45 -7.546 6.372 2.026 1.00 0.00 C ATOM 644 C GLU A 45 -8.186 5.159 1.311 1.00 0.00 C ATOM 645 O GLU A 45 -8.424 4.106 1.893 1.00 0.00 O ATOM 646 CB GLU A 45 -8.616 7.315 2.648 1.00 0.00 C ATOM 647 CG GLU A 45 -8.864 8.673 1.950 1.00 0.00 C ATOM 648 CD GLU A 45 -9.214 8.572 0.458 1.00 0.00 C ATOM 649 OE1 GLU A 45 -10.360 8.303 0.111 1.00 0.00 O ATOM 650 OE2 GLU A 45 -8.325 8.770 -0.366 1.00 0.00 O ATOM 0 H GLU A 45 -6.919 8.018 0.863 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.955 6.012 2.869 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.562 6.775 2.679 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.329 7.515 3.680 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.674 9.189 2.465 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.973 9.291 2.059 1.00 0.00 H new ATOM 657 N ASP A 46 -8.424 5.389 0.006 1.00 0.00 N ATOM 658 CA ASP A 46 -9.010 4.368 -0.861 1.00 0.00 C ATOM 659 C ASP A 46 -7.903 3.930 -1.832 1.00 0.00 C ATOM 660 O ASP A 46 -7.054 4.721 -2.228 1.00 0.00 O ATOM 661 CB ASP A 46 -10.260 4.925 -1.600 1.00 0.00 C ATOM 662 CG ASP A 46 -11.172 3.841 -2.168 1.00 0.00 C ATOM 663 OD1 ASP A 46 -10.721 3.031 -2.967 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.346 3.782 -1.803 1.00 0.00 O ATOM 0 H ASP A 46 -8.218 6.271 -0.463 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.363 3.510 -0.289 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.833 5.544 -0.910 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -9.932 5.573 -2.412 1.00 0.00 H new ATOM 669 N TYR A 47 -7.976 2.631 -2.170 1.00 0.00 N ATOM 670 CA TYR A 47 -7.071 2.038 -3.161 1.00 0.00 C ATOM 671 C TYR A 47 -7.848 1.583 -4.412 1.00 0.00 C ATOM 672 O TYR A 47 -7.413 1.804 -5.536 1.00 0.00 O ATOM 673 CB TYR A 47 -6.278 0.842 -2.594 1.00 0.00 C ATOM 674 CG TYR A 47 -5.437 0.219 -3.678 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.306 0.855 -4.164 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.796 -1.001 -4.232 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.532 0.255 -5.143 1.00 0.00 C ATOM 678 CE2 TYR A 47 -5.013 -1.611 -5.197 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.866 -0.985 -5.651 1.00 0.00 C ATOM 680 OH TYR A 47 -3.049 -1.577 -6.591 1.00 0.00 O ATOM 0 H TYR A 47 -8.650 1.977 -1.772 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.360 2.818 -3.432 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.641 1.174 -1.774 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.965 0.101 -2.185 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.027 1.824 -3.777 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.704 -1.485 -3.904 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.655 0.764 -5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.297 -2.574 -5.595 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.421 -2.447 -6.847 1.00 0.00 H new ATOM 690 N ASP A 48 -8.992 0.904 -4.178 1.00 0.00 N ATOM 691 CA ASP A 48 -9.760 0.330 -5.272 1.00 0.00 C ATOM 692 C ASP A 48 -10.117 1.380 -6.341 1.00 0.00 C ATOM 693 O ASP A 48 -10.131 1.091 -7.533 1.00 0.00 O ATOM 694 CB ASP A 48 -11.056 -0.328 -4.741 1.00 0.00 C ATOM 695 CG ASP A 48 -10.769 -1.459 -3.733 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.098 -2.414 -4.106 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.214 -1.383 -2.583 1.00 0.00 O ATOM 0 H ASP A 48 -9.388 0.749 -3.251 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.130 -0.427 -5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.677 0.431 -4.265 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.627 -0.728 -5.579 1.00 0.00 H new ATOM 702 N ARG A 49 -10.420 2.584 -5.828 1.00 0.00 N ATOM 703 CA ARG A 49 -10.801 3.736 -6.637 1.00 0.00 C ATOM 704 C ARG A 49 -9.599 4.278 -7.454 1.00 0.00 C ATOM 705 O ARG A 49 -9.650 4.397 -8.671 1.00 0.00 O ATOM 706 CB ARG A 49 -11.414 4.793 -5.668 1.00 0.00 C ATOM 707 CG ARG A 49 -11.806 6.171 -6.237 1.00 0.00 C ATOM 708 CD ARG A 49 -11.940 7.265 -5.098 1.00 0.00 C ATOM 709 NE ARG A 49 -10.616 7.570 -4.538 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.383 7.993 -3.273 1.00 0.00 C ATOM 711 NH1 ARG A 49 -11.365 8.205 -2.407 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.131 8.165 -2.884 1.00 0.00 N ATOM 0 H ARG A 49 -10.405 2.779 -4.827 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.543 3.462 -7.387 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.305 4.354 -5.219 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.699 4.958 -4.862 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.057 6.491 -6.961 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.752 6.087 -6.773 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.390 8.171 -5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.603 6.904 -4.311 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.809 7.454 -5.151 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.334 8.049 -2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.152 8.524 -1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -8.366 7.980 -3.532 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.931 8.483 -1.936 1.00 0.00 H new ATOM 726 N ASP A 50 -8.550 4.638 -6.698 1.00 0.00 N ATOM 727 CA ASP A 50 -7.367 5.331 -7.213 1.00 0.00 C ATOM 728 C ASP A 50 -6.477 4.472 -8.129 1.00 0.00 C ATOM 729 O ASP A 50 -6.017 4.931 -9.166 1.00 0.00 O ATOM 730 CB ASP A 50 -6.567 5.890 -6.020 1.00 0.00 C ATOM 731 CG ASP A 50 -7.511 6.687 -5.111 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.266 6.069 -4.372 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.545 7.913 -5.152 1.00 0.00 O ATOM 0 H ASP A 50 -8.503 4.451 -5.696 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.717 6.140 -7.855 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.106 5.075 -5.461 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.759 6.529 -6.376 1.00 0.00 H new ATOM 738 N LYS A 51 -6.247 3.225 -7.667 1.00 0.00 N ATOM 739 CA LYS A 51 -5.456 2.193 -8.357 1.00 0.00 C ATOM 740 C LYS A 51 -3.945 2.305 -8.118 1.00 0.00 C ATOM 741 O LYS A 51 -3.176 1.566 -8.722 1.00 0.00 O ATOM 742 CB LYS A 51 -5.584 2.220 -9.906 1.00 0.00 C ATOM 743 CG LYS A 51 -7.021 2.343 -10.531 1.00 0.00 C ATOM 744 CD LYS A 51 -8.157 1.599 -9.822 1.00 0.00 C ATOM 745 CE LYS A 51 -7.940 0.087 -9.696 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.158 -0.576 -9.236 1.00 0.00 N ATOM 0 H LYS A 51 -6.620 2.902 -6.774 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.876 1.283 -7.929 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.988 3.055 -10.275 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.129 1.308 -10.294 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.283 3.400 -10.571 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.974 1.987 -11.560 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.284 2.020 -8.825 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.086 1.777 -10.364 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -7.639 -0.323 -10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.127 -0.111 -8.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.942 -1.560 -8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.533 -0.076 -8.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.868 -0.564 -9.996 1.00 0.00 H new ATOM 760 N LYS A 52 -3.546 3.301 -7.312 1.00 0.00 N ATOM 761 CA LYS A 52 -2.119 3.601 -7.233 1.00 0.00 C ATOM 762 C LYS A 52 -1.603 3.117 -5.876 1.00 0.00 C ATOM 763 O LYS A 52 -2.301 3.214 -4.870 1.00 0.00 O ATOM 764 CB LYS A 52 -1.909 5.119 -7.450 1.00 0.00 C ATOM 765 CG LYS A 52 -2.553 5.693 -8.740 1.00 0.00 C ATOM 766 CD LYS A 52 -1.731 5.505 -10.037 1.00 0.00 C ATOM 767 CE LYS A 52 -0.674 6.589 -10.283 1.00 0.00 C ATOM 768 NZ LYS A 52 -1.214 7.933 -10.450 1.00 0.00 N ATOM 0 H LYS A 52 -4.157 3.881 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.553 3.086 -8.010 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.315 5.653 -6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.838 5.322 -7.475 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.528 5.225 -8.878 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.729 6.759 -8.594 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.236 4.534 -10.001 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.415 5.483 -10.886 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.025 6.593 -9.447 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.104 6.327 -11.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.543 8.512 -10.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.119 7.883 -10.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.366 8.365 -9.516 1.00 0.00 H new ATOM 782 N TYR A 53 -0.390 2.527 -5.930 1.00 0.00 N ATOM 783 CA TYR A 53 0.215 1.888 -4.767 1.00 0.00 C ATOM 784 C TYR A 53 1.674 2.331 -4.586 1.00 0.00 C ATOM 785 O TYR A 53 2.284 2.981 -5.427 1.00 0.00 O ATOM 786 CB TYR A 53 0.189 0.347 -4.952 1.00 0.00 C ATOM 787 CG TYR A 53 1.034 -0.126 -6.110 1.00 0.00 C ATOM 788 CD1 TYR A 53 2.373 -0.450 -5.925 1.00 0.00 C ATOM 789 CD2 TYR A 53 0.491 -0.248 -7.382 1.00 0.00 C ATOM 790 CE1 TYR A 53 3.150 -0.892 -6.984 1.00 0.00 C ATOM 791 CE2 TYR A 53 1.263 -0.701 -8.445 1.00 0.00 C ATOM 792 CZ TYR A 53 2.592 -1.046 -8.241 1.00 0.00 C ATOM 793 OH TYR A 53 3.362 -1.574 -9.263 1.00 0.00 O ATOM 0 H TYR A 53 0.182 2.486 -6.774 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.357 2.181 -3.887 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.540 -0.129 -4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.840 0.023 -5.105 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.813 -0.356 -4.943 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.544 0.012 -7.547 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.195 -1.117 -6.828 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.829 -0.785 -9.430 1.00 0.00 H new ATOM 0 HH TYR A 53 2.829 -1.620 -10.084 1.00 0.00 H new ATOM 803 N GLY A 54 2.186 1.840 -3.447 1.00 0.00 N ATOM 804 CA GLY A 54 3.589 1.982 -3.048 1.00 0.00 C ATOM 805 C GLY A 54 4.155 0.590 -2.709 1.00 0.00 C ATOM 806 O GLY A 54 3.388 -0.365 -2.617 1.00 0.00 O ATOM 0 H GLY A 54 1.625 1.325 -2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.166 2.437 -3.853 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.670 2.642 -2.185 1.00 0.00 H new ATOM 810 N PHE A 55 5.496 0.504 -2.495 1.00 0.00 N ATOM 811 CA PHE A 55 6.075 -0.767 -2.049 1.00 0.00 C ATOM 812 C PHE A 55 6.284 -0.613 -0.546 1.00 0.00 C ATOM 813 O PHE A 55 6.437 0.485 -0.031 1.00 0.00 O ATOM 814 CB PHE A 55 7.378 -1.190 -2.747 1.00 0.00 C ATOM 815 CG PHE A 55 7.151 -1.640 -4.165 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.213 -2.620 -4.475 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.894 -1.081 -5.191 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.017 -3.011 -5.791 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.696 -1.463 -6.509 1.00 0.00 C ATOM 820 CZ PHE A 55 6.755 -2.433 -6.814 1.00 0.00 C ATOM 0 H PHE A 55 6.160 1.268 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 55 5.390 -1.572 -2.313 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.077 -0.354 -2.742 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.843 -1.998 -2.183 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.635 -3.079 -3.687 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.640 -0.335 -4.961 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.285 -3.771 -6.021 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.275 -1.005 -7.297 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.597 -2.736 -7.838 1.00 0.00 H new ATOM 830 N CYS A 56 6.172 -1.773 0.117 1.00 0.00 N ATOM 831 CA CYS A 56 6.091 -1.759 1.588 1.00 0.00 C ATOM 832 C CYS A 56 7.140 -2.748 2.151 1.00 0.00 C ATOM 833 O CYS A 56 7.474 -3.732 1.501 1.00 0.00 O ATOM 834 CB CYS A 56 4.643 -2.254 1.861 1.00 0.00 C ATOM 835 SG CYS A 56 3.856 -1.672 3.380 1.00 0.00 S ATOM 0 H CYS A 56 6.136 -2.696 -0.316 1.00 0.00 H new ATOM 0 HA CYS A 56 6.290 -0.791 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.018 -1.957 1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.654 -3.344 1.880 1.00 0.00 H new ATOM 840 N PRO A 57 7.683 -2.455 3.366 1.00 0.00 N ATOM 841 CA PRO A 57 8.808 -3.226 3.901 1.00 0.00 C ATOM 842 C PRO A 57 8.440 -4.576 4.564 1.00 0.00 C ATOM 843 O PRO A 57 7.701 -4.620 5.537 1.00 0.00 O ATOM 844 CB PRO A 57 9.377 -2.295 4.983 1.00 0.00 C ATOM 845 CG PRO A 57 8.173 -1.482 5.465 1.00 0.00 C ATOM 846 CD PRO A 57 7.298 -1.325 4.222 1.00 0.00 C ATOM 0 HA PRO A 57 9.481 -3.502 3.089 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.824 -2.863 5.799 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.156 -1.648 4.580 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.640 -1.997 6.264 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.480 -0.513 5.860 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.238 -1.359 4.474 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.477 -0.371 3.727 1.00 0.00 H new ATOM 854 N GLU A 58 9.062 -5.659 4.037 1.00 0.00 N ATOM 855 CA GLU A 58 8.916 -6.981 4.686 1.00 0.00 C ATOM 856 C GLU A 58 9.510 -6.909 6.111 1.00 0.00 C ATOM 857 O GLU A 58 8.956 -7.380 7.095 1.00 0.00 O ATOM 858 CB GLU A 58 9.616 -8.106 3.874 1.00 0.00 C ATOM 859 CG GLU A 58 9.394 -9.537 4.411 1.00 0.00 C ATOM 860 CD GLU A 58 7.932 -9.988 4.314 1.00 0.00 C ATOM 861 OE1 GLU A 58 7.512 -10.481 3.268 1.00 0.00 O ATOM 862 OE2 GLU A 58 7.187 -9.820 5.272 1.00 0.00 O ATOM 0 H GLU A 58 9.645 -5.647 3.200 1.00 0.00 H new ATOM 0 HA GLU A 58 7.855 -7.226 4.730 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.263 -8.062 2.844 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.687 -7.905 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.021 -10.231 3.852 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.716 -9.584 5.451 1.00 0.00 H new ATOM 869 N THR A 59 10.685 -6.257 6.146 1.00 0.00 N ATOM 870 CA THR A 59 11.381 -6.044 7.398 1.00 0.00 C ATOM 871 C THR A 59 10.722 -4.859 8.119 1.00 0.00 C ATOM 872 O THR A 59 11.059 -3.708 7.853 1.00 0.00 O ATOM 873 CB THR A 59 12.828 -5.687 7.026 1.00 0.00 C ATOM 874 OG1 THR A 59 12.803 -4.654 6.053 1.00 0.00 O ATOM 875 CG2 THR A 59 13.576 -6.875 6.413 1.00 0.00 C ATOM 0 H THR A 59 11.157 -5.878 5.325 1.00 0.00 H new ATOM 0 HA THR A 59 11.348 -6.918 8.048 1.00 0.00 H new ATOM 0 HB THR A 59 13.339 -5.384 7.940 1.00 0.00 H new ATOM 0 HG1 THR A 59 12.217 -3.931 6.359 1.00 0.00 H new ATOM 0 HG21 THR A 59 14.594 -6.575 6.166 1.00 0.00 H new ATOM 0 HG22 THR A 59 13.603 -7.697 7.129 1.00 0.00 H new ATOM 0 HG23 THR A 59 13.064 -7.200 5.507 1.00 0.00 H new ATOM 883 N ALA A 60 9.786 -5.210 9.013 1.00 0.00 N ATOM 884 CA ALA A 60 9.043 -4.233 9.789 1.00 0.00 C ATOM 885 C ALA A 60 8.598 -4.900 11.102 1.00 0.00 C ATOM 886 O ALA A 60 8.186 -4.186 12.015 1.00 0.00 O ATOM 887 CB ALA A 60 7.828 -3.764 8.979 1.00 0.00 C ATOM 888 OXT ALA A 60 8.674 -6.127 11.196 1.00 0.00 O ATOM 0 H ALA A 60 9.531 -6.178 9.211 1.00 0.00 H new ATOM 0 HA ALA A 60 9.661 -3.364 10.016 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.267 -3.030 9.557 1.00 0.00 H new ATOM 0 HB2 ALA A 60 8.165 -3.311 8.047 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.188 -4.618 8.756 1.00 0.00 H new TER 894 ALA A 60