USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 352 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 46 SER OG : rot -125:sc= 1.11 USER MOD Set 1.2: A 51 SER OG : rot -75:sc= 0.932 USER MOD Single : A 1 GLU N :NH3+ 132:sc= 0.0315 (180deg=-0.0348) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -36:sc= 0.326 USER MOD Single : A 19 ASN : amide:sc= 0.0105 X(o=0.01,f=-0.42) USER MOD Single : A 23 SER OG : rot -42:sc= 0.74 USER MOD Single : A 24 LYS NZ :NH3+ 128:sc= 0.0304 (180deg=-0.0649) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0907) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= -0.0607 K(o=-0.061,f=-0.61) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -20.502 -11.851 3.186 1.00 0.00 N ATOM 2 CA GLU A 1 -19.246 -11.150 2.859 1.00 0.00 C ATOM 3 C GLU A 1 -18.689 -10.446 4.100 1.00 0.00 C ATOM 4 O GLU A 1 -19.432 -10.009 4.980 1.00 0.00 O ATOM 5 CB GLU A 1 -19.478 -10.160 1.707 1.00 0.00 C ATOM 6 CG GLU A 1 -20.484 -9.049 2.038 1.00 0.00 C ATOM 7 CD GLU A 1 -20.630 -8.076 0.877 1.00 0.00 C ATOM 8 OE1 GLU A 1 -20.022 -7.010 0.805 1.00 0.00 O ATOM 9 OE2 GLU A 1 -21.514 -8.531 -0.065 1.00 0.00 O ATOM 0 H1 GLU A 1 -21.223 -11.623 2.472 1.00 0.00 H new ATOM 0 H2 GLU A 1 -20.335 -12.877 3.194 1.00 0.00 H new ATOM 0 H3 GLU A 1 -20.835 -11.548 4.123 1.00 0.00 H new ATOM 0 HA GLU A 1 -18.505 -11.879 2.532 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -18.526 -9.705 1.434 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.831 -10.709 0.834 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -21.453 -9.490 2.271 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.156 -8.511 2.928 1.00 0.00 H new ATOM 19 N ASP A 2 -17.369 -10.324 4.164 1.00 0.00 N ATOM 20 CA ASP A 2 -16.748 -9.610 5.287 1.00 0.00 C ATOM 21 C ASP A 2 -15.533 -8.833 4.758 1.00 0.00 C ATOM 22 O ASP A 2 -14.428 -9.376 4.707 1.00 0.00 O ATOM 23 CB ASP A 2 -16.353 -10.629 6.365 1.00 0.00 C ATOM 24 CG ASP A 2 -15.821 -9.955 7.624 1.00 0.00 C ATOM 25 OD1 ASP A 2 -14.623 -9.852 7.883 1.00 0.00 O ATOM 26 OD2 ASP A 2 -16.831 -9.485 8.421 1.00 0.00 O ATOM 0 H ASP A 2 -16.717 -10.697 3.474 1.00 0.00 H new ATOM 0 HA ASP A 2 -17.440 -8.898 5.737 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -17.219 -11.240 6.620 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -15.594 -11.302 5.966 1.00 0.00 H new ATOM 32 N PRO A 3 -15.690 -7.568 4.354 1.00 0.00 N ATOM 33 CA PRO A 3 -14.588 -6.807 3.755 1.00 0.00 C ATOM 34 C PRO A 3 -13.419 -6.582 4.717 1.00 0.00 C ATOM 35 O PRO A 3 -13.575 -6.013 5.798 1.00 0.00 O ATOM 36 CB PRO A 3 -15.272 -5.486 3.386 1.00 0.00 C ATOM 37 CG PRO A 3 -16.742 -5.853 3.187 1.00 0.00 C ATOM 38 CD PRO A 3 -17.002 -6.929 4.239 1.00 0.00 C ATOM 0 HA PRO A 3 -14.129 -7.325 2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.152 -4.744 4.176 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -14.844 -5.058 2.479 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -17.392 -4.990 3.331 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -16.927 -6.227 2.180 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -17.332 -6.502 5.186 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -17.772 -7.632 3.921 1.00 0.00 H new ATOM 46 N LEU A 4 -12.233 -7.018 4.312 1.00 0.00 N ATOM 47 CA LEU A 4 -11.039 -6.778 5.132 1.00 0.00 C ATOM 48 C LEU A 4 -10.545 -5.365 4.818 1.00 0.00 C ATOM 49 O LEU A 4 -10.127 -5.059 3.700 1.00 0.00 O ATOM 50 CB LEU A 4 -10.009 -7.870 4.810 1.00 0.00 C ATOM 51 CG LEU A 4 -8.815 -7.937 5.776 1.00 0.00 C ATOM 52 CD1 LEU A 4 -8.043 -9.231 5.513 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.852 -6.758 5.618 1.00 0.00 C ATOM 0 H LEU A 4 -12.067 -7.528 3.444 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.238 -6.832 6.202 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.513 -8.836 4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.632 -7.708 3.800 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.216 -7.901 6.789 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.192 -9.292 6.192 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.699 -10.086 5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.686 -9.239 4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.030 -6.862 6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.456 -6.745 4.603 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.383 -5.826 5.812 1.00 0.00 H new ATOM 65 N TYR A 5 -10.639 -4.484 5.806 1.00 0.00 N ATOM 66 CA TYR A 5 -10.400 -3.058 5.547 1.00 0.00 C ATOM 67 C TYR A 5 -8.900 -2.764 5.496 1.00 0.00 C ATOM 68 O TYR A 5 -8.166 -2.989 6.459 1.00 0.00 O ATOM 69 CB TYR A 5 -11.078 -2.213 6.635 1.00 0.00 C ATOM 70 CG TYR A 5 -12.577 -2.456 6.705 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.388 -2.016 5.711 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.105 -3.145 7.749 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.716 -2.279 5.750 1.00 0.00 C ATOM 74 CE2 TYR A 5 -14.436 -3.398 7.792 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.240 -2.969 6.791 1.00 0.00 C ATOM 76 OH TYR A 5 -16.584 -3.235 6.828 1.00 0.00 O ATOM 0 H TYR A 5 -10.872 -4.716 6.771 1.00 0.00 H new ATOM 0 HA TYR A 5 -10.828 -2.799 4.579 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.630 -2.442 7.602 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.892 -1.157 6.440 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.974 -1.455 4.887 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -12.464 -3.492 8.546 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.357 -1.938 4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -14.855 -3.942 8.625 1.00 0.00 H new ATOM 0 HH TYR A 5 -16.795 -3.739 7.641 1.00 0.00 H new ATOM 86 N CYS A 6 -8.442 -2.251 4.359 1.00 0.00 N ATOM 87 CA CYS A 6 -7.014 -1.953 4.213 1.00 0.00 C ATOM 88 C CYS A 6 -6.694 -0.601 4.855 1.00 0.00 C ATOM 89 O CYS A 6 -7.113 0.454 4.376 1.00 0.00 O ATOM 90 CB CYS A 6 -6.648 -1.957 2.726 1.00 0.00 C ATOM 91 SG CYS A 6 -7.469 -0.608 1.861 1.00 0.00 S ATOM 0 H CYS A 6 -9.016 -2.036 3.544 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.423 -2.715 4.721 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.568 -1.864 2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.934 -2.909 2.279 1.00 0.00 H new ATOM 96 N GLN A 7 -5.945 -0.628 5.951 1.00 0.00 N ATOM 97 CA GLN A 7 -5.592 0.626 6.628 1.00 0.00 C ATOM 98 C GLN A 7 -4.244 1.132 6.099 1.00 0.00 C ATOM 99 O GLN A 7 -3.216 1.073 6.775 1.00 0.00 O ATOM 100 CB GLN A 7 -5.573 0.371 8.141 1.00 0.00 C ATOM 101 CG GLN A 7 -5.420 1.669 8.941 1.00 0.00 C ATOM 102 CD GLN A 7 -5.435 1.401 10.441 1.00 0.00 C ATOM 103 OE1 GLN A 7 -6.484 1.366 11.081 1.00 0.00 O ATOM 104 NE2 GLN A 7 -4.267 1.210 11.024 1.00 0.00 N ATOM 0 H GLN A 7 -5.577 -1.475 6.384 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.326 1.405 6.425 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.495 -0.130 8.436 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.752 -0.304 8.384 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.486 2.160 8.667 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -6.228 2.354 8.684 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.410 1.244 10.472 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -4.221 1.029 12.027 1.00 0.00 H new ATOM 113 N ALA A 8 -4.256 1.641 4.873 1.00 0.00 N ATOM 114 CA ALA A 8 -3.023 2.175 4.281 1.00 0.00 C ATOM 115 C ALA A 8 -2.893 3.674 4.573 1.00 0.00 C ATOM 116 O ALA A 8 -3.834 4.334 5.018 1.00 0.00 O ATOM 117 CB ALA A 8 -3.060 1.902 2.777 1.00 0.00 C ATOM 0 H ALA A 8 -5.082 1.698 4.277 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.151 1.687 4.717 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.153 2.290 2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.125 0.828 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.929 2.393 2.339 1.00 0.00 H new ATOM 123 N ILE A 9 -1.707 4.222 4.329 1.00 0.00 N ATOM 124 CA ILE A 9 -1.459 5.634 4.668 1.00 0.00 C ATOM 125 C ILE A 9 -2.261 6.617 3.797 1.00 0.00 C ATOM 126 O ILE A 9 -2.741 7.637 4.294 1.00 0.00 O ATOM 127 CB ILE A 9 0.060 5.906 4.646 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.412 7.307 5.166 1.00 0.00 C ATOM 129 CG2 ILE A 9 0.663 5.734 3.247 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.028 7.502 6.634 1.00 0.00 C ATOM 0 H ILE A 9 -0.917 3.733 3.909 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.827 5.813 5.678 1.00 0.00 H new ATOM 0 HB ILE A 9 0.492 5.161 5.314 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.482 7.476 5.049 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.097 8.055 4.558 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.733 5.936 3.285 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.499 4.713 2.903 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.186 6.430 2.557 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.299 8.509 6.950 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.047 7.362 6.751 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.558 6.774 7.248 1.00 0.00 H new ATOM 142 N GLY A 10 -2.419 6.330 2.509 1.00 0.00 N ATOM 143 CA GLY A 10 -3.178 7.242 1.639 1.00 0.00 C ATOM 144 C GLY A 10 -4.671 6.914 1.504 1.00 0.00 C ATOM 145 O GLY A 10 -5.381 7.583 0.753 1.00 0.00 O ATOM 0 H GLY A 10 -2.047 5.500 2.048 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.077 8.256 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.728 7.232 0.646 1.00 0.00 H new ATOM 149 N CYS A 11 -5.166 5.897 2.203 1.00 0.00 N ATOM 150 CA CYS A 11 -6.568 5.494 2.031 1.00 0.00 C ATOM 151 C CYS A 11 -7.456 6.172 3.091 1.00 0.00 C ATOM 152 O CYS A 11 -6.960 6.535 4.159 1.00 0.00 O ATOM 153 CB CYS A 11 -6.617 3.968 2.137 1.00 0.00 C ATOM 154 SG CYS A 11 -8.125 3.333 1.387 1.00 0.00 S ATOM 0 H CYS A 11 -4.637 5.345 2.879 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.952 5.808 1.060 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.747 3.535 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.570 3.668 3.184 1.00 0.00 H new ATOM 159 N PRO A 12 -8.761 6.368 2.864 1.00 0.00 N ATOM 160 CA PRO A 12 -9.598 7.132 3.800 1.00 0.00 C ATOM 161 C PRO A 12 -9.795 6.447 5.157 1.00 0.00 C ATOM 162 O PRO A 12 -9.346 5.324 5.392 1.00 0.00 O ATOM 163 CB PRO A 12 -10.919 7.251 3.030 1.00 0.00 C ATOM 164 CG PRO A 12 -10.526 7.114 1.560 1.00 0.00 C ATOM 165 CD PRO A 12 -9.409 6.078 1.583 1.00 0.00 C ATOM 0 HA PRO A 12 -9.147 8.086 4.072 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.621 6.472 3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.405 8.208 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.366 6.784 0.949 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.184 8.063 1.146 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.795 5.059 1.541 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.725 6.195 0.743 1.00 0.00 H new ATOM 173 N THR A 13 -10.484 7.132 6.063 1.00 0.00 N ATOM 174 CA THR A 13 -10.720 6.563 7.399 1.00 0.00 C ATOM 175 C THR A 13 -11.749 5.424 7.348 1.00 0.00 C ATOM 176 O THR A 13 -12.550 5.312 6.419 1.00 0.00 O ATOM 177 CB THR A 13 -11.136 7.687 8.364 1.00 0.00 C ATOM 178 OG1 THR A 13 -11.216 7.167 9.684 1.00 0.00 O ATOM 179 CG2 THR A 13 -12.483 8.322 8.009 1.00 0.00 C ATOM 0 H THR A 13 -10.883 8.058 5.911 1.00 0.00 H new ATOM 0 HA THR A 13 -9.797 6.118 7.771 1.00 0.00 H new ATOM 0 HB THR A 13 -10.376 8.465 8.284 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.479 7.881 10.301 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.716 9.107 8.729 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.430 8.751 7.009 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.263 7.561 8.037 1.00 0.00 H new ATOM 187 N LEU A 14 -11.716 4.565 8.360 1.00 0.00 N ATOM 188 CA LEU A 14 -12.584 3.375 8.370 1.00 0.00 C ATOM 189 C LEU A 14 -14.079 3.724 8.349 1.00 0.00 C ATOM 190 O LEU A 14 -14.864 3.084 7.650 1.00 0.00 O ATOM 191 CB LEU A 14 -12.293 2.530 9.624 1.00 0.00 C ATOM 192 CG LEU A 14 -10.943 1.793 9.661 1.00 0.00 C ATOM 193 CD1 LEU A 14 -10.796 0.836 8.478 1.00 0.00 C ATOM 194 CD2 LEU A 14 -9.740 2.737 9.722 1.00 0.00 C ATOM 0 H LEU A 14 -11.111 4.660 9.176 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.360 2.818 7.460 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.348 3.183 10.495 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -13.087 1.791 9.729 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.949 1.219 10.587 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.831 0.332 8.535 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.595 0.095 8.508 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -10.857 1.398 7.546 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.820 2.153 9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -9.738 3.381 8.843 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.804 3.350 10.621 1.00 0.00 H new ATOM 206 N TYR A 15 -14.485 4.722 9.127 1.00 0.00 N ATOM 207 CA TYR A 15 -15.917 5.050 9.235 1.00 0.00 C ATOM 208 C TYR A 15 -16.508 5.675 7.961 1.00 0.00 C ATOM 209 O TYR A 15 -17.708 5.555 7.714 1.00 0.00 O ATOM 210 CB TYR A 15 -16.131 6.000 10.423 1.00 0.00 C ATOM 211 CG TYR A 15 -15.720 5.377 11.748 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.541 4.494 12.369 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.526 5.696 12.308 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.168 3.928 13.542 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.153 5.129 13.481 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.974 4.245 14.098 1.00 0.00 C ATOM 217 OH TYR A 15 -14.594 3.671 15.282 1.00 0.00 O ATOM 0 H TYR A 15 -13.865 5.311 9.684 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.444 4.108 9.386 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.558 6.913 10.261 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -17.182 6.287 10.470 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.494 4.242 11.928 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.872 6.403 11.818 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.823 3.224 14.034 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.201 5.382 13.924 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.710 4.007 15.540 1.00 0.00 H new ATOM 227 N SER A 16 -15.697 6.348 7.148 1.00 0.00 N ATOM 228 CA SER A 16 -16.224 6.960 5.921 1.00 0.00 C ATOM 229 C SER A 16 -16.505 5.903 4.847 1.00 0.00 C ATOM 230 O SER A 16 -15.834 4.874 4.756 1.00 0.00 O ATOM 231 CB SER A 16 -15.218 7.994 5.404 1.00 0.00 C ATOM 232 OG SER A 16 -13.969 7.380 5.115 1.00 0.00 O ATOM 0 H SER A 16 -14.698 6.484 7.305 1.00 0.00 H new ATOM 0 HA SER A 16 -17.170 7.450 6.151 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.610 8.472 4.506 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.080 8.778 6.149 1.00 0.00 H new ATOM 0 HG SER A 16 -13.796 6.669 5.767 1.00 0.00 H new ATOM 238 N GLU A 17 -17.507 6.171 4.015 1.00 0.00 N ATOM 239 CA GLU A 17 -17.910 5.191 2.992 1.00 0.00 C ATOM 240 C GLU A 17 -16.867 4.947 1.887 1.00 0.00 C ATOM 241 O GLU A 17 -16.913 3.920 1.210 1.00 0.00 O ATOM 242 CB GLU A 17 -19.260 5.612 2.392 1.00 0.00 C ATOM 243 CG GLU A 17 -19.201 6.945 1.636 1.00 0.00 C ATOM 244 CD GLU A 17 -20.559 7.334 1.063 1.00 0.00 C ATOM 245 OE1 GLU A 17 -21.371 6.519 0.628 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.757 8.689 1.086 1.00 0.00 O ATOM 0 H GLU A 17 -18.049 7.035 4.021 1.00 0.00 H new ATOM 0 HA GLU A 17 -17.999 4.231 3.501 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.606 4.833 1.713 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -19.997 5.689 3.192 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -18.853 7.729 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -18.473 6.872 0.828 1.00 0.00 H new ATOM 254 N ALA A 18 -15.918 5.860 1.697 1.00 0.00 N ATOM 255 CA ALA A 18 -14.870 5.643 0.689 1.00 0.00 C ATOM 256 C ALA A 18 -13.948 4.463 1.036 1.00 0.00 C ATOM 257 O ALA A 18 -13.581 3.681 0.159 1.00 0.00 O ATOM 258 CB ALA A 18 -14.069 6.937 0.543 1.00 0.00 C ATOM 0 H ALA A 18 -15.847 6.738 2.211 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.346 5.381 -0.256 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.285 6.798 -0.201 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.732 7.742 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.618 7.196 1.501 1.00 0.00 H new ATOM 264 N ASN A 19 -13.587 4.306 2.308 1.00 0.00 N ATOM 265 CA ASN A 19 -12.812 3.124 2.718 1.00 0.00 C ATOM 266 C ASN A 19 -13.643 1.832 2.633 1.00 0.00 C ATOM 267 O ASN A 19 -13.123 0.777 2.267 1.00 0.00 O ATOM 268 CB ASN A 19 -12.285 3.345 4.140 1.00 0.00 C ATOM 269 CG ASN A 19 -11.326 2.245 4.587 1.00 0.00 C ATOM 270 OD1 ASN A 19 -11.734 1.171 5.027 1.00 0.00 O ATOM 271 ND2 ASN A 19 -10.035 2.497 4.484 1.00 0.00 N ATOM 0 H ASN A 19 -13.808 4.960 3.059 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.975 2.999 2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.776 4.308 4.190 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.126 3.393 4.832 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.354 1.795 4.772 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.718 3.394 4.116 1.00 0.00 H new ATOM 278 N LEU A 20 -14.931 1.899 2.963 1.00 0.00 N ATOM 279 CA LEU A 20 -15.786 0.705 2.879 1.00 0.00 C ATOM 280 C LEU A 20 -15.900 0.171 1.441 1.00 0.00 C ATOM 281 O LEU A 20 -15.838 -1.037 1.214 1.00 0.00 O ATOM 282 CB LEU A 20 -17.188 1.021 3.426 1.00 0.00 C ATOM 283 CG LEU A 20 -17.204 1.559 4.866 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.645 1.854 5.284 1.00 0.00 C ATOM 285 CD2 LEU A 20 -16.592 0.564 5.853 1.00 0.00 C ATOM 0 H LEU A 20 -15.403 2.744 3.285 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.317 -0.071 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.663 1.753 2.773 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.794 0.116 3.383 1.00 0.00 H new ATOM 0 HG LEU A 20 -16.605 2.469 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.657 2.235 6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -19.073 2.599 4.613 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -19.234 0.938 5.232 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.623 0.983 6.859 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -17.159 -0.367 5.830 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -15.557 0.365 5.575 1.00 0.00 H new ATOM 297 N ALA A 21 -16.057 1.060 0.463 1.00 0.00 N ATOM 298 CA ALA A 21 -16.170 0.619 -0.934 1.00 0.00 C ATOM 299 C ALA A 21 -14.864 0.027 -1.484 1.00 0.00 C ATOM 300 O ALA A 21 -14.877 -1.027 -2.121 1.00 0.00 O ATOM 301 CB ALA A 21 -16.615 1.813 -1.780 1.00 0.00 C ATOM 0 H ALA A 21 -16.109 2.069 0.601 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.905 -0.184 -0.980 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -16.705 1.507 -2.822 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -17.580 2.173 -1.423 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.877 2.611 -1.699 1.00 0.00 H new ATOM 307 N VAL A 22 -13.733 0.688 -1.252 1.00 0.00 N ATOM 308 CA VAL A 22 -12.456 0.181 -1.786 1.00 0.00 C ATOM 309 C VAL A 22 -11.997 -1.127 -1.114 1.00 0.00 C ATOM 310 O VAL A 22 -11.335 -1.954 -1.740 1.00 0.00 O ATOM 311 CB VAL A 22 -11.397 1.297 -1.720 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.892 1.561 -0.299 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.204 0.968 -2.620 1.00 0.00 C ATOM 0 H VAL A 22 -13.665 1.552 -0.714 1.00 0.00 H new ATOM 0 HA VAL A 22 -12.604 -0.092 -2.831 1.00 0.00 H new ATOM 0 HB VAL A 22 -11.894 2.202 -2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -10.148 2.358 -0.319 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.727 1.860 0.334 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.440 0.653 0.101 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.469 1.770 -2.557 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -9.749 0.033 -2.294 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.543 0.866 -3.651 1.00 0.00 H new ATOM 323 N SER A 23 -12.359 -1.332 0.150 1.00 0.00 N ATOM 324 CA SER A 23 -12.021 -2.593 0.829 1.00 0.00 C ATOM 325 C SER A 23 -12.696 -3.826 0.208 1.00 0.00 C ATOM 326 O SER A 23 -12.141 -4.923 0.253 1.00 0.00 O ATOM 327 CB SER A 23 -12.394 -2.482 2.310 1.00 0.00 C ATOM 328 OG SER A 23 -13.801 -2.348 2.469 1.00 0.00 O ATOM 0 H SER A 23 -12.875 -0.662 0.720 1.00 0.00 H new ATOM 0 HA SER A 23 -10.948 -2.742 0.709 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.046 -3.366 2.844 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.890 -1.623 2.753 1.00 0.00 H new ATOM 0 HG SER A 23 -14.150 -1.733 1.791 1.00 0.00 H new ATOM 334 N LYS A 24 -13.879 -3.667 -0.381 1.00 0.00 N ATOM 335 CA LYS A 24 -14.523 -4.796 -1.069 1.00 0.00 C ATOM 336 C LYS A 24 -13.728 -5.236 -2.310 1.00 0.00 C ATOM 337 O LYS A 24 -13.552 -6.431 -2.546 1.00 0.00 O ATOM 338 CB LYS A 24 -15.958 -4.384 -1.428 1.00 0.00 C ATOM 339 CG LYS A 24 -16.782 -5.508 -2.068 1.00 0.00 C ATOM 340 CD LYS A 24 -16.982 -6.699 -1.122 1.00 0.00 C ATOM 341 CE LYS A 24 -17.911 -7.759 -1.719 1.00 0.00 C ATOM 342 NZ LYS A 24 -17.327 -8.353 -2.933 1.00 0.00 N ATOM 0 H LYS A 24 -14.405 -2.793 -0.400 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.546 -5.662 -0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.465 -4.043 -0.525 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.922 -3.537 -2.113 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.755 -5.117 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.284 -5.848 -2.976 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -16.015 -7.150 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -17.396 -6.346 -0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.098 -8.540 -0.982 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -18.875 -7.309 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -17.332 -9.390 -2.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -17.887 -8.070 -3.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -16.348 -8.020 -3.046 1.00 0.00 H new ATOM 353 N GLU A 25 -13.223 -4.287 -3.095 1.00 0.00 N ATOM 354 CA GLU A 25 -12.378 -4.645 -4.245 1.00 0.00 C ATOM 355 C GLU A 25 -11.068 -5.323 -3.810 1.00 0.00 C ATOM 356 O GLU A 25 -10.674 -6.341 -4.378 1.00 0.00 O ATOM 357 CB GLU A 25 -12.109 -3.374 -5.065 1.00 0.00 C ATOM 358 CG GLU A 25 -11.321 -3.639 -6.354 1.00 0.00 C ATOM 359 CD GLU A 25 -12.072 -4.545 -7.321 1.00 0.00 C ATOM 360 OE1 GLU A 25 -11.822 -5.741 -7.462 1.00 0.00 O ATOM 361 OE2 GLU A 25 -13.047 -3.868 -8.006 1.00 0.00 O ATOM 0 H GLU A 25 -13.375 -3.287 -2.966 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.903 -5.375 -4.861 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.060 -2.906 -5.319 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.557 -2.663 -4.450 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.104 -2.690 -6.845 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -10.363 -4.095 -6.103 1.00 0.00 H new ATOM 369 N CYS A 26 -10.398 -4.784 -2.794 1.00 0.00 N ATOM 370 CA CYS A 26 -9.190 -5.444 -2.273 1.00 0.00 C ATOM 371 C CYS A 26 -9.479 -6.812 -1.631 1.00 0.00 C ATOM 372 O CYS A 26 -8.641 -7.711 -1.686 1.00 0.00 O ATOM 373 CB CYS A 26 -8.516 -4.516 -1.260 1.00 0.00 C ATOM 374 SG CYS A 26 -7.980 -2.997 -2.067 1.00 0.00 S ATOM 0 H CYS A 26 -10.656 -3.917 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.528 -5.637 -3.118 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.210 -4.282 -0.453 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.660 -5.018 -0.809 1.00 0.00 H new ATOM 379 N ARG A 27 -10.658 -6.994 -1.039 1.00 0.00 N ATOM 380 CA ARG A 27 -11.029 -8.312 -0.496 1.00 0.00 C ATOM 381 C ARG A 27 -11.125 -9.391 -1.585 1.00 0.00 C ATOM 382 O ARG A 27 -10.669 -10.517 -1.387 1.00 0.00 O ATOM 383 CB ARG A 27 -12.351 -8.164 0.272 1.00 0.00 C ATOM 384 CG ARG A 27 -12.843 -9.464 0.922 1.00 0.00 C ATOM 385 CD ARG A 27 -11.854 -10.020 1.948 1.00 0.00 C ATOM 386 NE ARG A 27 -12.432 -11.204 2.595 1.00 0.00 N ATOM 387 CZ ARG A 27 -11.728 -11.915 3.468 1.00 0.00 C ATOM 388 NH1 ARG A 27 -10.486 -11.593 3.787 1.00 0.00 N ATOM 389 NH2 ARG A 27 -12.281 -12.970 4.031 1.00 0.00 N ATOM 0 H ARG A 27 -11.364 -6.267 -0.921 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.243 -8.650 0.180 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -12.227 -7.407 1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -13.118 -7.799 -0.411 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -13.802 -9.283 1.408 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -13.015 -10.211 0.147 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.915 -10.282 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -11.624 -9.261 2.695 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.387 -11.484 2.371 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.044 -10.779 3.359 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.970 -12.158 4.461 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -13.238 -13.231 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.752 -13.525 4.703 1.00 0.00 H new ATOM 402 N ASP A 28 -11.698 -9.064 -2.741 1.00 0.00 N ATOM 403 CA ASP A 28 -11.730 -10.030 -3.851 1.00 0.00 C ATOM 404 C ASP A 28 -10.325 -10.362 -4.380 1.00 0.00 C ATOM 405 O ASP A 28 -10.052 -11.501 -4.759 1.00 0.00 O ATOM 406 CB ASP A 28 -12.592 -9.483 -4.995 1.00 0.00 C ATOM 407 CG ASP A 28 -14.051 -9.288 -4.599 1.00 0.00 C ATOM 408 OD1 ASP A 28 -14.594 -8.186 -4.536 1.00 0.00 O ATOM 409 OD2 ASP A 28 -14.676 -10.478 -4.335 1.00 0.00 O ATOM 0 H ASP A 28 -12.137 -8.165 -2.937 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.162 -10.952 -3.462 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -12.181 -8.530 -5.329 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.539 -10.167 -5.842 1.00 0.00 H new ATOM 415 N GLN A 29 -9.432 -9.378 -4.419 1.00 0.00 N ATOM 416 CA GLN A 29 -8.073 -9.627 -4.917 1.00 0.00 C ATOM 417 C GLN A 29 -7.205 -10.243 -3.817 1.00 0.00 C ATOM 418 O GLN A 29 -7.069 -9.702 -2.719 1.00 0.00 O ATOM 419 CB GLN A 29 -7.451 -8.301 -5.369 1.00 0.00 C ATOM 420 CG GLN A 29 -8.183 -7.692 -6.569 1.00 0.00 C ATOM 421 CD GLN A 29 -7.594 -6.339 -6.947 1.00 0.00 C ATOM 422 OE1 GLN A 29 -7.919 -5.306 -6.364 1.00 0.00 O ATOM 423 NE2 GLN A 29 -6.714 -6.324 -7.931 1.00 0.00 N ATOM 0 H GLN A 29 -9.613 -8.420 -4.120 1.00 0.00 H new ATOM 0 HA GLN A 29 -8.125 -10.322 -5.755 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.467 -7.594 -4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.405 -8.463 -5.629 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.118 -8.370 -7.420 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -9.241 -7.578 -6.333 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -6.459 -7.193 -8.401 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.289 -5.444 -8.222 1.00 0.00 H new ATOM 432 N GLY A 30 -6.593 -11.379 -4.121 1.00 0.00 N ATOM 433 CA GLY A 30 -5.707 -12.020 -3.143 1.00 0.00 C ATOM 434 C GLY A 30 -6.463 -13.035 -2.291 1.00 0.00 C ATOM 435 O GLY A 30 -7.097 -13.955 -2.809 1.00 0.00 O ATOM 0 H GLY A 30 -6.685 -11.870 -5.010 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.888 -12.517 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.263 -11.261 -2.499 1.00 0.00 H new ATOM 439 N LYS A 31 -6.379 -12.884 -0.974 1.00 0.00 N ATOM 440 CA LYS A 31 -7.054 -13.838 -0.081 1.00 0.00 C ATOM 441 C LYS A 31 -7.175 -13.254 1.332 1.00 0.00 C ATOM 442 O LYS A 31 -8.278 -12.984 1.806 1.00 0.00 O ATOM 443 CB LYS A 31 -6.302 -15.181 -0.083 1.00 0.00 C ATOM 444 CG LYS A 31 -7.035 -16.254 0.728 1.00 0.00 C ATOM 445 CD LYS A 31 -6.269 -17.579 0.694 1.00 0.00 C ATOM 446 CE LYS A 31 -6.987 -18.682 1.476 1.00 0.00 C ATOM 447 NZ LYS A 31 -7.023 -18.372 2.915 1.00 0.00 N ATOM 0 H LYS A 31 -5.868 -12.136 -0.505 1.00 0.00 H new ATOM 0 HA LYS A 31 -8.065 -14.021 -0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.178 -15.525 -1.110 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.303 -15.037 0.327 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.150 -15.921 1.760 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.038 -16.398 0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.139 -17.895 -0.341 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.272 -17.431 1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -8.004 -18.796 1.100 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.480 -19.634 1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.391 -19.192 3.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.062 -18.153 3.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.641 -17.552 3.078 1.00 0.00 H new ATOM 458 N LEU A 32 -6.051 -13.088 2.025 1.00 0.00 N ATOM 459 CA LEU A 32 -6.101 -12.662 3.433 1.00 0.00 C ATOM 460 C LEU A 32 -5.046 -11.586 3.716 1.00 0.00 C ATOM 461 O LEU A 32 -5.366 -10.524 4.250 1.00 0.00 O ATOM 462 CB LEU A 32 -5.912 -13.900 4.324 1.00 0.00 C ATOM 463 CG LEU A 32 -6.057 -13.609 5.824 1.00 0.00 C ATOM 464 CD1 LEU A 32 -7.484 -13.181 6.174 1.00 0.00 C ATOM 465 CD2 LEU A 32 -5.699 -14.862 6.623 1.00 0.00 C ATOM 0 H LEU A 32 -5.113 -13.236 1.652 1.00 0.00 H new ATOM 0 HA LEU A 32 -7.069 -12.212 3.653 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -6.642 -14.657 4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.924 -14.323 4.139 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.381 -12.792 6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.552 -12.983 7.244 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.739 -12.277 5.620 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.178 -13.978 5.908 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.802 -14.656 7.688 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.369 -15.675 6.344 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.670 -15.150 6.407 1.00 0.00 H new ATOM 477 N GLY A 33 -3.788 -11.842 3.370 1.00 0.00 N ATOM 478 CA GLY A 33 -2.748 -10.833 3.595 1.00 0.00 C ATOM 479 C GLY A 33 -1.650 -10.911 2.538 1.00 0.00 C ATOM 480 O GLY A 33 -0.485 -11.158 2.848 1.00 0.00 O ATOM 0 H GLY A 33 -3.466 -12.711 2.945 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.196 -9.839 3.582 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.312 -10.974 4.584 1.00 0.00 H new ATOM 484 N ASP A 34 -2.017 -10.678 1.283 1.00 0.00 N ATOM 485 CA ASP A 34 -1.014 -10.675 0.204 1.00 0.00 C ATOM 486 C ASP A 34 -1.483 -9.861 -1.012 1.00 0.00 C ATOM 487 O ASP A 34 -1.193 -10.192 -2.162 1.00 0.00 O ATOM 488 CB ASP A 34 -0.666 -12.120 -0.189 1.00 0.00 C ATOM 489 CG ASP A 34 -1.863 -12.929 -0.686 1.00 0.00 C ATOM 490 OD1 ASP A 34 -2.301 -12.863 -1.833 1.00 0.00 O ATOM 491 OD2 ASP A 34 -2.381 -13.733 0.294 1.00 0.00 O ATOM 0 H ASP A 34 -2.974 -10.492 0.984 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.114 -10.187 0.577 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.097 -12.101 -0.968 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.230 -12.626 0.672 1.00 0.00 H new ATOM 497 N ASP A 35 -2.193 -8.771 -0.757 1.00 0.00 N ATOM 498 CA ASP A 35 -2.664 -7.907 -1.847 1.00 0.00 C ATOM 499 C ASP A 35 -3.012 -6.542 -1.250 1.00 0.00 C ATOM 500 O ASP A 35 -2.461 -5.521 -1.656 1.00 0.00 O ATOM 501 CB ASP A 35 -3.873 -8.547 -2.543 1.00 0.00 C ATOM 502 CG ASP A 35 -4.237 -7.811 -3.824 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.068 -6.906 -3.874 1.00 0.00 O ATOM 504 OD2 ASP A 35 -3.531 -8.275 -4.901 1.00 0.00 O ATOM 0 H ASP A 35 -2.456 -8.461 0.178 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.890 -7.781 -2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.652 -9.589 -2.772 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.727 -8.544 -1.866 1.00 0.00 H new ATOM 510 N PHE A 36 -3.874 -6.560 -0.234 1.00 0.00 N ATOM 511 CA PHE A 36 -4.363 -5.332 0.424 1.00 0.00 C ATOM 512 C PHE A 36 -3.370 -4.164 0.533 1.00 0.00 C ATOM 513 O PHE A 36 -3.737 -3.006 0.332 1.00 0.00 O ATOM 514 CB PHE A 36 -4.804 -5.726 1.844 1.00 0.00 C ATOM 515 CG PHE A 36 -5.912 -6.767 1.825 1.00 0.00 C ATOM 516 CD1 PHE A 36 -7.208 -6.381 1.720 1.00 0.00 C ATOM 517 CD2 PHE A 36 -5.603 -8.088 1.853 1.00 0.00 C ATOM 518 CE1 PHE A 36 -8.187 -7.312 1.630 1.00 0.00 C ATOM 519 CE2 PHE A 36 -6.582 -9.018 1.753 1.00 0.00 C ATOM 520 CZ PHE A 36 -7.874 -8.630 1.640 1.00 0.00 C ATOM 0 H PHE A 36 -4.257 -7.419 0.161 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.163 -4.952 -0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.948 -6.117 2.395 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.148 -4.839 2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.459 -5.331 1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.574 -8.398 1.955 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.219 -7.003 1.550 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.332 -10.069 1.763 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.655 -9.371 1.558 1.00 0.00 H new ATOM 530 N HIS A 37 -2.117 -4.460 0.875 1.00 0.00 N ATOM 531 CA HIS A 37 -1.113 -3.399 1.025 1.00 0.00 C ATOM 532 C HIS A 37 -0.862 -2.653 -0.294 1.00 0.00 C ATOM 533 O HIS A 37 -1.054 -1.440 -0.368 1.00 0.00 O ATOM 534 CB HIS A 37 0.170 -4.025 1.590 1.00 0.00 C ATOM 535 CG HIS A 37 1.191 -2.968 1.963 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.047 -2.099 3.037 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.376 -2.714 1.259 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.202 -1.375 2.870 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.059 -1.666 1.843 1.00 0.00 N ATOM 0 H HIS A 37 -1.774 -5.404 1.051 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.482 -2.644 1.719 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -0.073 -4.623 2.469 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.600 -4.702 0.852 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.707 -3.259 0.387 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.435 -0.571 3.553 1.00 0.00 H new ATOM 0 HE2 HIS A 37 3.946 -1.234 1.584 1.00 0.00 H new ATOM 547 N ARG A 38 -0.461 -3.363 -1.346 1.00 0.00 N ATOM 548 CA ARG A 38 -0.339 -2.718 -2.665 1.00 0.00 C ATOM 549 C ARG A 38 -1.701 -2.211 -3.167 1.00 0.00 C ATOM 550 O ARG A 38 -1.823 -1.041 -3.531 1.00 0.00 O ATOM 551 CB ARG A 38 0.362 -3.652 -3.666 1.00 0.00 C ATOM 552 CG ARG A 38 -0.331 -5.006 -3.867 1.00 0.00 C ATOM 553 CD ARG A 38 0.444 -5.890 -4.842 1.00 0.00 C ATOM 554 NE ARG A 38 -0.245 -7.179 -4.972 1.00 0.00 N ATOM 555 CZ ARG A 38 0.247 -8.142 -5.744 1.00 0.00 C ATOM 556 NH1 ARG A 38 1.367 -7.981 -6.427 1.00 0.00 N ATOM 557 NH2 ARG A 38 -0.400 -9.286 -5.830 1.00 0.00 N ATOM 0 H ARG A 38 -0.220 -4.354 -1.323 1.00 0.00 H new ATOM 0 HA ARG A 38 0.293 -1.836 -2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.429 -3.146 -4.629 1.00 0.00 H new ATOM 0 HB3 ARG A 38 1.383 -3.828 -3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.424 -5.515 -2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.342 -4.847 -4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 38 0.517 -5.403 -5.814 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.462 -6.042 -4.484 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.114 -7.338 -4.462 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.877 -7.100 -6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 38 1.721 -8.738 -7.012 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -1.266 -9.423 -5.308 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -0.035 -10.035 -6.418 1.00 0.00 H new ATOM 570 N CYS A 39 -2.731 -3.057 -3.100 1.00 0.00 N ATOM 571 CA CYS A 39 -4.076 -2.688 -3.578 1.00 0.00 C ATOM 572 C CYS A 39 -4.490 -1.235 -3.302 1.00 0.00 C ATOM 573 O CYS A 39 -4.781 -0.473 -4.223 1.00 0.00 O ATOM 574 CB CYS A 39 -5.054 -3.633 -2.874 1.00 0.00 C ATOM 575 SG CYS A 39 -6.713 -3.443 -3.549 1.00 0.00 S ATOM 0 H CYS A 39 -2.665 -4.002 -2.721 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.081 -2.777 -4.664 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.722 -4.664 -2.994 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.064 -3.424 -1.804 1.00 0.00 H new ATOM 580 N CYS A 40 -4.519 -0.849 -2.028 1.00 0.00 N ATOM 581 CA CYS A 40 -4.969 0.502 -1.668 1.00 0.00 C ATOM 582 C CYS A 40 -3.914 1.591 -1.925 1.00 0.00 C ATOM 583 O CYS A 40 -4.259 2.736 -2.216 1.00 0.00 O ATOM 584 CB CYS A 40 -5.409 0.483 -0.204 1.00 0.00 C ATOM 585 SG CYS A 40 -6.855 -0.580 -0.041 1.00 0.00 S ATOM 0 H CYS A 40 -4.244 -1.435 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.805 0.768 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.600 0.117 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.644 1.493 0.132 1.00 0.00 H new ATOM 590 N GLU A 41 -2.628 1.265 -1.842 1.00 0.00 N ATOM 591 CA GLU A 41 -1.587 2.257 -2.166 1.00 0.00 C ATOM 592 C GLU A 41 -1.611 2.727 -3.632 1.00 0.00 C ATOM 593 O GLU A 41 -1.103 3.806 -3.937 1.00 0.00 O ATOM 594 CB GLU A 41 -0.207 1.673 -1.828 1.00 0.00 C ATOM 595 CG GLU A 41 0.032 1.546 -0.319 1.00 0.00 C ATOM 596 CD GLU A 41 0.188 2.905 0.352 1.00 0.00 C ATOM 597 OE1 GLU A 41 -0.757 3.560 0.791 1.00 0.00 O ATOM 598 OE2 GLU A 41 1.497 3.303 0.404 1.00 0.00 O ATOM 0 H GLU A 41 -2.279 0.349 -1.562 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.795 3.140 -1.561 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.110 0.691 -2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 41 0.567 2.307 -2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.801 1.011 0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.928 0.950 -0.143 1.00 0.00 H new ATOM 606 N GLU A 42 -2.095 1.898 -4.554 1.00 0.00 N ATOM 607 CA GLU A 42 -2.343 2.396 -5.917 1.00 0.00 C ATOM 608 C GLU A 42 -3.815 2.786 -6.118 1.00 0.00 C ATOM 609 O GLU A 42 -4.110 3.889 -6.580 1.00 0.00 O ATOM 610 CB GLU A 42 -1.867 1.357 -6.940 1.00 0.00 C ATOM 611 CG GLU A 42 -1.984 1.865 -8.381 1.00 0.00 C ATOM 612 CD GLU A 42 -1.570 0.792 -9.377 1.00 0.00 C ATOM 613 OE1 GLU A 42 -0.403 0.588 -9.708 1.00 0.00 O ATOM 614 OE2 GLU A 42 -2.647 0.091 -9.852 1.00 0.00 O ATOM 0 H GLU A 42 -2.318 0.915 -4.399 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.768 3.309 -6.070 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -0.830 1.095 -6.733 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.455 0.446 -6.829 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.011 2.172 -8.579 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.357 2.747 -8.511 1.00 0.00 H new ATOM 622 N GLN A 43 -4.746 1.884 -5.827 1.00 0.00 N ATOM 623 CA GLN A 43 -6.152 2.131 -6.188 1.00 0.00 C ATOM 624 C GLN A 43 -6.848 3.117 -5.241 1.00 0.00 C ATOM 625 O GLN A 43 -7.564 4.013 -5.688 1.00 0.00 O ATOM 626 CB GLN A 43 -6.926 0.804 -6.220 1.00 0.00 C ATOM 627 CG GLN A 43 -6.336 -0.234 -7.187 1.00 0.00 C ATOM 628 CD GLN A 43 -6.279 0.255 -8.631 1.00 0.00 C ATOM 629 OE1 GLN A 43 -5.237 0.683 -9.125 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.396 0.191 -9.329 1.00 0.00 N ATOM 0 H GLN A 43 -4.569 0.997 -5.356 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.149 2.588 -7.178 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -6.946 0.381 -5.216 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.960 1.004 -6.502 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -5.330 -0.496 -6.859 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.934 -1.144 -7.142 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.247 -0.168 -8.897 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -7.408 0.500 -10.301 1.00 0.00 H new ATOM 639 N CYS A 44 -6.669 2.953 -3.934 1.00 0.00 N ATOM 640 CA CYS A 44 -7.346 3.838 -2.978 1.00 0.00 C ATOM 641 C CYS A 44 -6.645 5.196 -2.890 1.00 0.00 C ATOM 642 O CYS A 44 -5.419 5.301 -2.943 1.00 0.00 O ATOM 643 CB CYS A 44 -7.350 3.161 -1.609 1.00 0.00 C ATOM 644 SG CYS A 44 -8.317 4.125 -0.442 1.00 0.00 S ATOM 0 H CYS A 44 -6.077 2.236 -3.515 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.367 4.015 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.765 2.156 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.328 3.055 -1.245 1.00 0.00 H new ATOM 649 N GLY A 45 -7.438 6.247 -2.742 1.00 0.00 N ATOM 650 CA GLY A 45 -6.860 7.590 -2.643 1.00 0.00 C ATOM 651 C GLY A 45 -7.888 8.647 -3.030 1.00 0.00 C ATOM 652 O GLY A 45 -8.060 8.967 -4.206 1.00 0.00 O ATOM 0 H GLY A 45 -8.456 6.206 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.513 7.768 -1.625 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.989 7.666 -3.295 1.00 0.00 H new ATOM 656 N SER A 46 -8.574 9.199 -2.036 1.00 0.00 N ATOM 657 CA SER A 46 -9.589 10.222 -2.323 1.00 0.00 C ATOM 658 C SER A 46 -8.958 11.616 -2.255 1.00 0.00 C ATOM 659 O SER A 46 -8.953 12.273 -1.213 1.00 0.00 O ATOM 660 CB SER A 46 -10.736 10.084 -1.317 1.00 0.00 C ATOM 661 OG SER A 46 -11.363 8.816 -1.463 1.00 0.00 O ATOM 0 H SER A 46 -8.456 8.969 -1.049 1.00 0.00 H new ATOM 0 HA SER A 46 -9.986 10.083 -3.329 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.355 10.196 -0.302 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.465 10.879 -1.473 1.00 0.00 H new ATOM 0 HG SER A 46 -12.323 8.941 -1.615 1.00 0.00 H new ATOM 667 N THR A 47 -8.423 12.072 -3.381 1.00 0.00 N ATOM 668 CA THR A 47 -7.794 13.401 -3.420 1.00 0.00 C ATOM 669 C THR A 47 -8.850 14.488 -3.662 1.00 0.00 C ATOM 670 O THR A 47 -8.970 15.435 -2.884 1.00 0.00 O ATOM 671 CB THR A 47 -6.699 13.414 -4.497 1.00 0.00 C ATOM 672 OG1 THR A 47 -5.770 12.368 -4.242 1.00 0.00 O ATOM 673 CG2 THR A 47 -5.934 14.739 -4.511 1.00 0.00 C ATOM 0 H THR A 47 -8.407 11.561 -4.264 1.00 0.00 H new ATOM 0 HA THR A 47 -7.329 13.617 -2.458 1.00 0.00 H new ATOM 0 HB THR A 47 -7.187 13.279 -5.462 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.072 12.375 -4.930 1.00 0.00 H new ATOM 0 HG21 THR A 47 -5.168 14.709 -5.286 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.626 15.556 -4.716 1.00 0.00 H new ATOM 0 HG23 THR A 47 -5.462 14.897 -3.541 1.00 0.00 H new ATOM 681 N THR A 48 -9.626 14.358 -4.734 1.00 0.00 N ATOM 682 CA THR A 48 -10.703 15.326 -4.994 1.00 0.00 C ATOM 683 C THR A 48 -11.884 15.064 -4.043 1.00 0.00 C ATOM 684 O THR A 48 -12.067 13.937 -3.578 1.00 0.00 O ATOM 685 CB THR A 48 -11.164 15.221 -6.457 1.00 0.00 C ATOM 686 OG1 THR A 48 -11.614 13.902 -6.736 1.00 0.00 O ATOM 687 CG2 THR A 48 -10.045 15.582 -7.437 1.00 0.00 C ATOM 0 H THR A 48 -9.539 13.613 -5.426 1.00 0.00 H new ATOM 0 HA THR A 48 -10.326 16.334 -4.818 1.00 0.00 H new ATOM 0 HB THR A 48 -11.979 15.933 -6.588 1.00 0.00 H new ATOM 0 HG1 THR A 48 -11.907 13.847 -7.670 1.00 0.00 H new ATOM 0 HG21 THR A 48 -10.414 15.494 -8.459 1.00 0.00 H new ATOM 0 HG22 THR A 48 -9.719 16.606 -7.256 1.00 0.00 H new ATOM 0 HG23 THR A 48 -9.204 14.903 -7.295 1.00 0.00 H new ATOM 695 N PRO A 49 -12.712 16.067 -3.729 1.00 0.00 N ATOM 696 CA PRO A 49 -13.801 15.893 -2.761 1.00 0.00 C ATOM 697 C PRO A 49 -15.014 15.193 -3.389 1.00 0.00 C ATOM 698 O PRO A 49 -16.039 15.806 -3.691 1.00 0.00 O ATOM 699 CB PRO A 49 -14.090 17.345 -2.367 1.00 0.00 C ATOM 700 CG PRO A 49 -13.711 18.167 -3.599 1.00 0.00 C ATOM 701 CD PRO A 49 -12.487 17.448 -4.163 1.00 0.00 C ATOM 0 HA PRO A 49 -13.553 15.255 -1.913 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -15.140 17.483 -2.107 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -13.504 17.643 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -14.525 18.198 -4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -13.481 19.199 -3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -12.431 17.530 -5.249 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -11.557 17.854 -3.765 1.00 0.00 H new ATOM 709 N ALA A 50 -14.893 13.884 -3.568 1.00 0.00 N ATOM 710 CA ALA A 50 -16.002 13.096 -4.118 1.00 0.00 C ATOM 711 C ALA A 50 -15.740 11.626 -3.788 1.00 0.00 C ATOM 712 O ALA A 50 -14.908 10.979 -4.423 1.00 0.00 O ATOM 713 CB ALA A 50 -16.093 13.304 -5.633 1.00 0.00 C ATOM 0 H ALA A 50 -14.055 13.347 -3.346 1.00 0.00 H new ATOM 0 HA ALA A 50 -16.950 13.411 -3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -16.919 12.715 -6.032 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -16.264 14.359 -5.846 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -15.161 12.986 -6.101 1.00 0.00 H new ATOM 719 N SER A 51 -16.343 11.166 -2.693 1.00 0.00 N ATOM 720 CA SER A 51 -16.377 9.717 -2.407 1.00 0.00 C ATOM 721 C SER A 51 -16.901 9.519 -0.979 1.00 0.00 C ATOM 722 O SER A 51 -17.853 8.771 -0.758 1.00 0.00 O ATOM 723 CB SER A 51 -15.058 8.953 -2.603 1.00 0.00 C ATOM 724 OG SER A 51 -14.010 9.577 -1.871 1.00 0.00 O ATOM 0 H SER A 51 -16.807 11.752 -1.999 1.00 0.00 H new ATOM 0 HA SER A 51 -17.039 9.282 -3.155 1.00 0.00 H new ATOM 0 HB2 SER A 51 -15.176 7.921 -2.273 1.00 0.00 H new ATOM 0 HB3 SER A 51 -14.802 8.922 -3.662 1.00 0.00 H new ATOM 0 HG SER A 51 -13.733 10.397 -2.331 1.00 0.00 H new ATOM 730 N ALA A 52 -16.277 10.171 -0.001 1.00 0.00 N ATOM 731 CA ALA A 52 -16.709 10.009 1.392 1.00 0.00 C ATOM 732 C ALA A 52 -17.985 10.804 1.664 1.00 0.00 C ATOM 733 O ALA A 52 -17.988 12.040 1.472 1.00 0.00 O ATOM 734 CB ALA A 52 -15.581 10.485 2.308 1.00 0.00 C ATOM 735 OXT ALA A 52 -18.993 10.191 2.077 1.00 0.00 O ATOM 0 H ALA A 52 -15.488 10.803 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 52 -16.929 8.959 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -15.885 10.372 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -14.687 9.889 2.124 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -15.366 11.534 2.105 1.00 0.00 H new TER 741 ALA A 52