USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 311 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 9 THR OG1 : rot -50:sc= 0.292 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -116:sc= 0.445 (180deg=-1.55!) USER MOD Single : A 2 THR OG1 : rot -28:sc= 0.0306 USER MOD Single : A 5 HIS : no HD1:sc= -0.0743 X(o=-0.074,f=-0.23) USER MOD Single : A 10 TYR OH : rot 100:sc= -1.61 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.543 K(o=0.54,f=-4.1!) USER MOD Single : A 19 SER OG : rot 81:sc= 0.21 USER MOD Single : A 23 HIS : no HD1:sc= -11.7! C(o=-12!,f=-12!) USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0.925 (180deg=0.646) USER MOD Single : A 26 ASN : amide:sc= 0.281 X(o=0.28,f=-0.078) USER MOD Single : A 29 HIS : no HD1:sc= -0.086 X(o=-0.086,f=-0.086) USER MOD Single : A 32 SER OG : rot 180:sc=-0.00764 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS :FLIP no HD1:sc= -0.363 F(o=-3.3!,f=-0.36) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.22 USER MOD Single : A 44 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.3!) USER MOD Single : A 45 ASN : amide:sc= -0.0557 X(o=-0.056,f=-0.056) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 -8.129 -2.860 12.234 1.00 0.00 N ATOM 26 CA THR A 2 -7.515 -2.047 11.178 1.00 0.00 C ATOM 27 C THR A 2 -8.250 -2.222 9.848 1.00 0.00 C ATOM 28 O THR A 2 -8.880 -3.253 9.610 1.00 0.00 O ATOM 29 CB THR A 2 -6.035 -2.417 11.004 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.883 -3.774 10.614 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.216 -2.225 12.261 1.00 0.00 C ATOM 0 HA THR A 2 -7.590 -1.002 11.480 1.00 0.00 H new ATOM 0 HB THR A 2 -5.671 -1.739 10.232 1.00 0.00 H new ATOM 0 HG1 THR A 2 -6.635 -4.300 10.959 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.181 -2.505 12.067 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.258 -1.180 12.566 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.618 -2.852 13.057 1.00 0.00 H new ATOM 39 N CYS A 3 -8.165 -1.211 8.985 1.00 0.00 N ATOM 40 CA CYS A 3 -8.830 -1.260 7.678 1.00 0.00 C ATOM 41 C CYS A 3 -7.822 -1.330 6.527 1.00 0.00 C ATOM 42 O CYS A 3 -6.712 -0.802 6.631 1.00 0.00 O ATOM 43 CB CYS A 3 -9.726 -0.030 7.497 1.00 0.00 C ATOM 44 SG CYS A 3 -11.061 0.119 8.730 1.00 0.00 S ATOM 0 H CYS A 3 -7.646 -0.351 9.163 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.434 -2.167 7.654 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.106 0.865 7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.169 -0.062 6.502 1.00 0.00 H new ATOM 49 N GLU A 4 -8.230 -1.966 5.425 1.00 0.00 N ATOM 50 CA GLU A 4 -7.382 -2.089 4.237 1.00 0.00 C ATOM 51 C GLU A 4 -7.919 -1.210 3.112 1.00 0.00 C ATOM 52 O GLU A 4 -9.088 -1.319 2.729 1.00 0.00 O ATOM 53 CB GLU A 4 -7.304 -3.541 3.752 1.00 0.00 C ATOM 54 CG GLU A 4 -6.664 -4.496 4.748 1.00 0.00 C ATOM 55 CD GLU A 4 -6.525 -5.913 4.219 1.00 0.00 C ATOM 56 OE1 GLU A 4 -6.866 -6.156 3.039 1.00 0.00 O ATOM 57 OE2 GLU A 4 -6.060 -6.777 4.986 1.00 0.00 O ATOM 0 H GLU A 4 -9.146 -2.405 5.332 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.380 -1.762 4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.311 -3.891 3.525 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.738 -3.572 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.678 -4.119 5.020 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.261 -4.513 5.660 1.00 0.00 H new ATOM 64 N HIS A 5 -7.064 -0.337 2.588 1.00 0.00 N ATOM 65 CA HIS A 5 -7.464 0.565 1.511 1.00 0.00 C ATOM 66 C HIS A 5 -6.360 0.726 0.467 1.00 0.00 C ATOM 67 O HIS A 5 -5.194 0.959 0.801 1.00 0.00 O ATOM 68 CB HIS A 5 -7.860 1.936 2.081 1.00 0.00 C ATOM 69 CG HIS A 5 -9.057 1.893 2.981 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.285 1.420 2.574 1.00 0.00 N ATOM 71 CD2 HIS A 5 -9.212 2.270 4.272 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.145 1.509 3.573 1.00 0.00 C ATOM 73 NE2 HIS A 5 -10.520 2.022 4.617 1.00 0.00 N ATOM 0 H HIS A 5 -6.095 -0.234 2.889 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.327 0.121 1.015 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -7.015 2.347 2.634 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.062 2.618 1.255 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.450 2.688 4.912 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -12.183 1.213 3.541 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -10.938 2.204 5.529 1.00 0.00 H new ATOM 82 N LEU A 6 -6.747 0.611 -0.799 1.00 0.00 N ATOM 83 CA LEU A 6 -5.814 0.755 -1.910 1.00 0.00 C ATOM 84 C LEU A 6 -5.474 2.233 -2.121 1.00 0.00 C ATOM 85 O LEU A 6 -6.365 3.078 -2.206 1.00 0.00 O ATOM 86 CB LEU A 6 -6.425 0.135 -3.175 1.00 0.00 C ATOM 87 CG LEU A 6 -5.568 0.176 -4.443 1.00 0.00 C ATOM 88 CD1 LEU A 6 -6.249 -0.616 -5.544 1.00 0.00 C ATOM 89 CD2 LEU A 6 -5.338 1.605 -4.906 1.00 0.00 C ATOM 0 H LEU A 6 -7.708 0.417 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.887 0.229 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.667 -0.906 -2.961 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.366 0.644 -3.383 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.599 -0.267 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.637 -0.586 -6.446 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.373 -1.651 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.226 -0.181 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.726 1.601 -5.808 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.297 2.077 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.826 2.163 -4.123 1.00 0.00 H new ATOM 101 N ALA A 7 -4.182 2.538 -2.187 1.00 0.00 N ATOM 102 CA ALA A 7 -3.727 3.918 -2.370 1.00 0.00 C ATOM 103 C ALA A 7 -3.638 4.300 -3.851 1.00 0.00 C ATOM 104 O ALA A 7 -3.006 3.606 -4.650 1.00 0.00 O ATOM 105 CB ALA A 7 -2.387 4.125 -1.680 1.00 0.00 C ATOM 0 H ALA A 7 -3.430 1.852 -2.117 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.467 4.574 -1.913 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.059 5.155 -1.823 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -2.491 3.922 -0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.649 3.447 -2.108 1.00 0.00 H new ATOM 111 N ASP A 8 -4.284 5.411 -4.199 1.00 0.00 N ATOM 112 CA ASP A 8 -4.310 5.909 -5.576 1.00 0.00 C ATOM 113 C ASP A 8 -3.040 6.690 -5.967 1.00 0.00 C ATOM 114 O ASP A 8 -2.866 7.049 -7.134 1.00 0.00 O ATOM 115 CB ASP A 8 -5.549 6.787 -5.770 1.00 0.00 C ATOM 116 CG ASP A 8 -5.641 7.895 -4.741 1.00 0.00 C ATOM 117 OD1 ASP A 8 -4.714 8.730 -4.680 1.00 0.00 O ATOM 118 OD2 ASP A 8 -6.632 7.914 -3.985 1.00 0.00 O ATOM 0 H ASP A 8 -4.803 5.990 -3.539 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.348 5.040 -6.233 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.528 7.224 -6.769 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.443 6.166 -5.712 1.00 0.00 H new ATOM 123 N THR A 9 -2.145 6.939 -5.010 1.00 0.00 N ATOM 124 CA THR A 9 -0.903 7.666 -5.301 1.00 0.00 C ATOM 125 C THR A 9 0.287 6.704 -5.279 1.00 0.00 C ATOM 126 O THR A 9 1.283 6.920 -4.577 1.00 0.00 O ATOM 127 CB THR A 9 -0.695 8.808 -4.298 1.00 0.00 C ATOM 128 OG1 THR A 9 0.492 9.528 -4.595 1.00 0.00 O ATOM 129 CG2 THR A 9 -0.593 8.341 -2.862 1.00 0.00 C ATOM 0 H THR A 9 -2.252 6.653 -4.037 1.00 0.00 H new ATOM 0 HA THR A 9 -0.980 8.102 -6.297 1.00 0.00 H new ATOM 0 HB THR A 9 -1.580 9.437 -4.397 1.00 0.00 H new ATOM 0 HG1 THR A 9 1.237 8.900 -4.704 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.447 9.201 -2.209 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.511 7.824 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.252 7.660 -2.760 1.00 0.00 H new ATOM 137 N TYR A 10 0.167 5.643 -6.075 1.00 0.00 N ATOM 138 CA TYR A 10 1.200 4.618 -6.181 1.00 0.00 C ATOM 139 C TYR A 10 1.935 4.768 -7.534 1.00 0.00 C ATOM 140 O TYR A 10 1.864 5.829 -8.161 1.00 0.00 O ATOM 141 CB TYR A 10 0.530 3.229 -6.006 1.00 0.00 C ATOM 142 CG TYR A 10 1.475 2.043 -6.008 1.00 0.00 C ATOM 143 CD1 TYR A 10 2.651 2.051 -5.263 1.00 0.00 C ATOM 144 CD2 TYR A 10 1.204 0.925 -6.789 1.00 0.00 C ATOM 145 CE1 TYR A 10 3.524 0.979 -5.297 1.00 0.00 C ATOM 146 CE2 TYR A 10 2.077 -0.145 -6.832 1.00 0.00 C ATOM 147 CZ TYR A 10 3.232 -0.114 -6.083 1.00 0.00 C ATOM 148 OH TYR A 10 4.107 -1.168 -6.133 1.00 0.00 O ATOM 0 H TYR A 10 -0.648 5.471 -6.663 1.00 0.00 H new ATOM 0 HA TYR A 10 1.953 4.726 -5.400 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -0.024 3.228 -5.067 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -0.198 3.093 -6.806 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.885 2.908 -4.649 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.295 0.892 -7.372 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.430 0.999 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.854 -1.002 -7.450 1.00 0.00 H new ATOM 0 HH TYR A 10 3.793 -1.882 -5.540 1.00 0.00 H new ATOM 158 N ARG A 11 2.672 3.743 -7.956 1.00 0.00 N ATOM 159 CA ARG A 11 3.443 3.789 -9.186 1.00 0.00 C ATOM 160 C ARG A 11 2.792 2.913 -10.265 1.00 0.00 C ATOM 161 O ARG A 11 1.571 2.747 -10.278 1.00 0.00 O ATOM 162 CB ARG A 11 4.858 3.297 -8.874 1.00 0.00 C ATOM 163 CG ARG A 11 5.433 3.883 -7.597 1.00 0.00 C ATOM 164 CD ARG A 11 6.887 3.485 -7.423 1.00 0.00 C ATOM 165 NE ARG A 11 7.508 4.189 -6.304 1.00 0.00 N ATOM 166 CZ ARG A 11 8.771 4.026 -5.924 1.00 0.00 C ATOM 167 NH1 ARG A 11 9.565 3.198 -6.575 1.00 0.00 N ATOM 168 NH2 ARG A 11 9.240 4.702 -4.896 1.00 0.00 N ATOM 0 H ARG A 11 2.748 2.860 -7.452 1.00 0.00 H new ATOM 0 HA ARG A 11 3.476 4.809 -9.570 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.847 2.210 -8.793 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.514 3.548 -9.708 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.350 4.970 -7.622 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.853 3.538 -6.741 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.953 2.410 -7.258 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.436 3.702 -8.339 1.00 0.00 H new ATOM 0 HE ARG A 11 6.934 4.849 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.211 2.677 -7.377 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.533 3.079 -6.276 1.00 0.00 H new ATOM 0 HH21 ARG A 11 8.634 5.350 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.209 4.578 -4.603 1.00 0.00 H new ATOM 182 N GLY A 12 3.605 2.352 -11.164 1.00 0.00 N ATOM 183 CA GLY A 12 3.077 1.499 -12.221 1.00 0.00 C ATOM 184 C GLY A 12 3.047 0.029 -11.829 1.00 0.00 C ATOM 185 O GLY A 12 2.111 -0.427 -11.177 1.00 0.00 O ATOM 0 H GLY A 12 4.618 2.473 -11.179 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.068 1.824 -12.474 1.00 0.00 H new ATOM 0 HA3 GLY A 12 3.685 1.619 -13.117 1.00 0.00 H new ATOM 189 N VAL A 13 4.070 -0.715 -12.238 1.00 0.00 N ATOM 190 CA VAL A 13 4.157 -2.148 -11.936 1.00 0.00 C ATOM 191 C VAL A 13 4.919 -2.415 -10.632 1.00 0.00 C ATOM 192 O VAL A 13 5.913 -1.749 -10.337 1.00 0.00 O ATOM 193 CB VAL A 13 4.851 -2.909 -13.084 1.00 0.00 C ATOM 194 CG1 VAL A 13 4.887 -4.407 -12.802 1.00 0.00 C ATOM 195 CG2 VAL A 13 4.161 -2.613 -14.408 1.00 0.00 C ATOM 0 H VAL A 13 4.854 -0.353 -12.781 1.00 0.00 H new ATOM 0 HA VAL A 13 3.133 -2.505 -11.821 1.00 0.00 H new ATOM 0 HB VAL A 13 5.882 -2.564 -13.154 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.381 -4.921 -13.627 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.436 -4.590 -11.879 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.869 -4.782 -12.699 1.00 0.00 H new ATOM 0 HG21 VAL A 13 4.662 -3.157 -15.209 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.119 -2.927 -14.353 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.208 -1.543 -14.612 1.00 0.00 H new ATOM 205 N CYS A 14 4.463 -3.410 -9.863 1.00 0.00 N ATOM 206 CA CYS A 14 5.131 -3.772 -8.603 1.00 0.00 C ATOM 207 C CYS A 14 5.960 -5.049 -8.758 1.00 0.00 C ATOM 208 O CYS A 14 5.622 -5.931 -9.548 1.00 0.00 O ATOM 209 CB CYS A 14 4.124 -3.954 -7.464 1.00 0.00 C ATOM 210 SG CYS A 14 4.889 -4.495 -5.897 1.00 0.00 S ATOM 0 H CYS A 14 3.643 -3.975 -10.085 1.00 0.00 H new ATOM 0 HA CYS A 14 5.797 -2.946 -8.353 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.601 -3.012 -7.298 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.375 -4.686 -7.765 1.00 0.00 H new ATOM 215 N PHE A 15 7.047 -5.138 -7.989 1.00 0.00 N ATOM 216 CA PHE A 15 7.928 -6.305 -8.037 1.00 0.00 C ATOM 217 C PHE A 15 8.113 -6.938 -6.652 1.00 0.00 C ATOM 218 O PHE A 15 7.995 -8.154 -6.502 1.00 0.00 O ATOM 219 CB PHE A 15 9.299 -5.933 -8.618 1.00 0.00 C ATOM 220 CG PHE A 15 9.250 -5.359 -10.011 1.00 0.00 C ATOM 221 CD1 PHE A 15 8.578 -4.175 -10.269 1.00 0.00 C ATOM 222 CD2 PHE A 15 9.897 -5.997 -11.058 1.00 0.00 C ATOM 223 CE1 PHE A 15 8.541 -3.644 -11.544 1.00 0.00 C ATOM 224 CE2 PHE A 15 9.865 -5.469 -12.336 1.00 0.00 C ATOM 225 CZ PHE A 15 9.188 -4.290 -12.578 1.00 0.00 C ATOM 0 H PHE A 15 7.337 -4.418 -7.328 1.00 0.00 H new ATOM 0 HA PHE A 15 7.448 -7.037 -8.687 1.00 0.00 H new ATOM 0 HB2 PHE A 15 9.776 -5.210 -7.957 1.00 0.00 H new ATOM 0 HB3 PHE A 15 9.930 -6.822 -8.626 1.00 0.00 H new ATOM 0 HD1 PHE A 15 8.076 -3.660 -9.463 1.00 0.00 H new ATOM 0 HD2 PHE A 15 10.432 -6.917 -10.874 1.00 0.00 H new ATOM 0 HE1 PHE A 15 8.006 -2.724 -11.731 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.369 -5.978 -13.144 1.00 0.00 H new ATOM 0 HZ PHE A 15 9.165 -3.874 -13.574 1.00 0.00 H new ATOM 235 N THR A 16 8.422 -6.116 -5.646 1.00 0.00 N ATOM 236 CA THR A 16 8.641 -6.619 -4.286 1.00 0.00 C ATOM 237 C THR A 16 7.732 -5.919 -3.272 1.00 0.00 C ATOM 238 O THR A 16 7.447 -4.728 -3.400 1.00 0.00 O ATOM 239 CB THR A 16 10.107 -6.427 -3.882 1.00 0.00 C ATOM 240 OG1 THR A 16 10.438 -5.052 -3.825 1.00 0.00 O ATOM 241 CG2 THR A 16 11.081 -7.079 -4.838 1.00 0.00 C ATOM 0 H THR A 16 8.526 -5.106 -5.745 1.00 0.00 H new ATOM 0 HA THR A 16 8.396 -7.681 -4.284 1.00 0.00 H new ATOM 0 HB THR A 16 10.197 -6.901 -2.905 1.00 0.00 H new ATOM 0 HG1 THR A 16 11.377 -4.952 -3.564 1.00 0.00 H new ATOM 0 HG21 THR A 16 12.100 -6.905 -4.494 1.00 0.00 H new ATOM 0 HG22 THR A 16 10.889 -8.151 -4.878 1.00 0.00 H new ATOM 0 HG23 THR A 16 10.956 -6.651 -5.833 1.00 0.00 H new ATOM 249 N ASN A 17 7.298 -6.669 -2.255 1.00 0.00 N ATOM 250 CA ASN A 17 6.428 -6.145 -1.192 1.00 0.00 C ATOM 251 C ASN A 17 6.835 -4.726 -0.752 1.00 0.00 C ATOM 252 O ASN A 17 5.977 -3.886 -0.460 1.00 0.00 O ATOM 253 CB ASN A 17 6.468 -7.099 0.007 1.00 0.00 C ATOM 254 CG ASN A 17 6.071 -8.519 -0.362 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.700 -9.147 -1.211 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.030 -9.033 0.274 1.00 0.00 N ATOM 0 H ASN A 17 7.538 -7.654 -2.143 1.00 0.00 H new ATOM 0 HA ASN A 17 5.415 -6.079 -1.588 1.00 0.00 H new ATOM 0 HB2 ASN A 17 7.473 -7.105 0.429 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.799 -6.729 0.784 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.723 -9.983 0.066 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.534 -8.479 0.972 1.00 0.00 H new ATOM 263 N ALA A 18 8.145 -4.467 -0.713 1.00 0.00 N ATOM 264 CA ALA A 18 8.672 -3.158 -0.314 1.00 0.00 C ATOM 265 C ALA A 18 8.067 -2.006 -1.130 1.00 0.00 C ATOM 266 O ALA A 18 7.957 -0.884 -0.633 1.00 0.00 O ATOM 267 CB ALA A 18 10.191 -3.153 -0.443 1.00 0.00 C ATOM 0 H ALA A 18 8.863 -5.150 -0.954 1.00 0.00 H new ATOM 0 HA ALA A 18 8.387 -2.995 0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.578 -2.178 -0.146 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.613 -3.924 0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 18 10.469 -3.353 -1.478 1.00 0.00 H new ATOM 273 N SER A 19 7.683 -2.282 -2.381 1.00 0.00 N ATOM 274 CA SER A 19 7.098 -1.261 -3.260 1.00 0.00 C ATOM 275 C SER A 19 5.941 -0.511 -2.590 1.00 0.00 C ATOM 276 O SER A 19 5.884 0.720 -2.637 1.00 0.00 O ATOM 277 CB SER A 19 6.609 -1.897 -4.566 1.00 0.00 C ATOM 278 OG SER A 19 7.681 -2.450 -5.323 1.00 0.00 O ATOM 0 H SER A 19 7.766 -3.204 -2.809 1.00 0.00 H new ATOM 0 HA SER A 19 7.885 -0.538 -3.474 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.884 -2.679 -4.340 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.092 -1.146 -5.164 1.00 0.00 H new ATOM 0 HG SER A 19 7.919 -3.329 -4.960 1.00 0.00 H new ATOM 284 N CYS A 20 5.020 -1.254 -1.975 1.00 0.00 N ATOM 285 CA CYS A 20 3.868 -0.656 -1.300 1.00 0.00 C ATOM 286 C CYS A 20 4.249 -0.083 0.063 1.00 0.00 C ATOM 287 O CYS A 20 3.800 1.006 0.428 1.00 0.00 O ATOM 288 CB CYS A 20 2.753 -1.689 -1.137 1.00 0.00 C ATOM 289 SG CYS A 20 1.995 -2.219 -2.707 1.00 0.00 S ATOM 0 H CYS A 20 5.050 -2.273 -1.931 1.00 0.00 H new ATOM 0 HA CYS A 20 3.512 0.165 -1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.155 -2.564 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.978 -1.273 -0.494 1.00 0.00 H new ATOM 294 N ASP A 21 5.066 -0.826 0.808 1.00 0.00 N ATOM 295 CA ASP A 21 5.508 -0.404 2.137 1.00 0.00 C ATOM 296 C ASP A 21 6.067 1.027 2.100 1.00 0.00 C ATOM 297 O ASP A 21 5.450 1.951 2.640 1.00 0.00 O ATOM 298 CB ASP A 21 6.553 -1.389 2.666 1.00 0.00 C ATOM 299 CG ASP A 21 6.841 -1.196 4.134 1.00 0.00 C ATOM 300 OD1 ASP A 21 5.902 -1.340 4.942 1.00 0.00 O ATOM 301 OD2 ASP A 21 8.005 -0.901 4.479 1.00 0.00 O ATOM 0 H ASP A 21 5.437 -1.729 0.512 1.00 0.00 H new ATOM 0 HA ASP A 21 4.652 -0.403 2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.204 -2.408 2.499 1.00 0.00 H new ATOM 0 HB3 ASP A 21 7.477 -1.272 2.100 1.00 0.00 H new ATOM 306 N ASP A 22 7.215 1.213 1.428 1.00 0.00 N ATOM 307 CA ASP A 22 7.823 2.545 1.285 1.00 0.00 C ATOM 308 C ASP A 22 6.758 3.531 0.839 1.00 0.00 C ATOM 309 O ASP A 22 6.440 4.498 1.536 1.00 0.00 O ATOM 310 CB ASP A 22 8.956 2.501 0.248 1.00 0.00 C ATOM 311 CG ASP A 22 9.533 3.870 -0.064 1.00 0.00 C ATOM 312 OD1 ASP A 22 8.799 4.720 -0.617 1.00 0.00 O ATOM 313 OD2 ASP A 22 10.714 4.099 0.256 1.00 0.00 O ATOM 0 H ASP A 22 7.738 0.462 0.978 1.00 0.00 H new ATOM 0 HA ASP A 22 8.238 2.858 2.243 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.752 1.853 0.616 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.581 2.053 -0.672 1.00 0.00 H new ATOM 318 N HIS A 23 6.199 3.231 -0.327 1.00 0.00 N ATOM 319 CA HIS A 23 5.133 4.016 -0.927 1.00 0.00 C ATOM 320 C HIS A 23 4.155 4.506 0.127 1.00 0.00 C ATOM 321 O HIS A 23 4.059 5.702 0.378 1.00 0.00 O ATOM 322 CB HIS A 23 4.443 3.146 -1.988 1.00 0.00 C ATOM 323 CG HIS A 23 3.047 3.548 -2.331 1.00 0.00 C ATOM 324 ND1 HIS A 23 2.669 4.830 -2.572 1.00 0.00 N ATOM 325 CD2 HIS A 23 1.933 2.808 -2.446 1.00 0.00 C ATOM 326 CE1 HIS A 23 1.360 4.870 -2.796 1.00 0.00 C ATOM 327 NE2 HIS A 23 0.897 3.649 -2.729 1.00 0.00 N ATOM 0 H HIS A 23 6.478 2.426 -0.887 1.00 0.00 H new ATOM 0 HA HIS A 23 5.542 4.908 -1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 23 5.043 3.166 -2.897 1.00 0.00 H new ATOM 0 HB3 HIS A 23 4.431 2.114 -1.637 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.868 1.736 -2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.779 5.758 -2.998 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.075 3.372 -2.865 1.00 0.00 H new ATOM 336 N CYS A 24 3.446 3.583 0.753 1.00 0.00 N ATOM 337 CA CYS A 24 2.492 3.946 1.797 1.00 0.00 C ATOM 338 C CYS A 24 3.165 4.705 2.946 1.00 0.00 C ATOM 339 O CYS A 24 2.660 5.738 3.376 1.00 0.00 O ATOM 340 CB CYS A 24 1.754 2.710 2.303 1.00 0.00 C ATOM 341 SG CYS A 24 0.438 2.156 1.173 1.00 0.00 S ATOM 0 H CYS A 24 3.509 2.583 0.562 1.00 0.00 H new ATOM 0 HA CYS A 24 1.760 4.623 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.469 1.899 2.445 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.320 2.927 3.279 1.00 0.00 H new ATOM 346 N LYS A 25 4.309 4.217 3.428 1.00 0.00 N ATOM 347 CA LYS A 25 5.024 4.897 4.516 1.00 0.00 C ATOM 348 C LYS A 25 5.346 6.355 4.161 1.00 0.00 C ATOM 349 O LYS A 25 5.210 7.250 5.001 1.00 0.00 O ATOM 350 CB LYS A 25 6.305 4.136 4.884 1.00 0.00 C ATOM 351 CG LYS A 25 6.038 2.832 5.624 1.00 0.00 C ATOM 352 CD LYS A 25 7.319 2.049 5.873 1.00 0.00 C ATOM 353 CE LYS A 25 7.063 0.835 6.754 1.00 0.00 C ATOM 354 NZ LYS A 25 8.244 -0.075 6.800 1.00 0.00 N ATOM 0 H LYS A 25 4.758 3.366 3.090 1.00 0.00 H new ATOM 0 HA LYS A 25 4.364 4.907 5.383 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.866 3.921 3.974 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.934 4.775 5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.553 3.047 6.576 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.346 2.221 5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.742 1.728 4.921 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.057 2.696 6.347 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.818 1.164 7.764 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.198 0.289 6.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.091 -0.806 7.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.370 -0.528 5.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.096 0.473 7.036 1.00 0.00 H new ATOM 368 N ASN A 26 5.773 6.585 2.919 1.00 0.00 N ATOM 369 CA ASN A 26 6.118 7.929 2.448 1.00 0.00 C ATOM 370 C ASN A 26 4.904 8.701 1.904 1.00 0.00 C ATOM 371 O ASN A 26 4.816 9.914 2.080 1.00 0.00 O ATOM 372 CB ASN A 26 7.217 7.839 1.385 1.00 0.00 C ATOM 373 CG ASN A 26 8.567 7.556 1.972 1.00 0.00 C ATOM 374 OD1 ASN A 26 9.039 8.266 2.858 1.00 0.00 O ATOM 375 ND2 ASN A 26 9.205 6.544 1.458 1.00 0.00 N ATOM 0 H ASN A 26 5.889 5.854 2.217 1.00 0.00 H new ATOM 0 HA ASN A 26 6.482 8.491 3.308 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.964 7.055 0.672 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.256 8.775 0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.141 6.310 1.789 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.769 5.986 0.724 1.00 0.00 H new ATOM 382 N LYS A 27 3.980 8.006 1.239 1.00 0.00 N ATOM 383 CA LYS A 27 2.786 8.651 0.673 1.00 0.00 C ATOM 384 C LYS A 27 1.735 8.943 1.741 1.00 0.00 C ATOM 385 O LYS A 27 1.346 10.092 1.944 1.00 0.00 O ATOM 386 CB LYS A 27 2.155 7.779 -0.415 1.00 0.00 C ATOM 387 CG LYS A 27 3.009 7.602 -1.654 1.00 0.00 C ATOM 388 CD LYS A 27 3.321 8.927 -2.335 1.00 0.00 C ATOM 389 CE LYS A 27 4.202 8.730 -3.560 1.00 0.00 C ATOM 390 NZ LYS A 27 3.547 7.876 -4.597 1.00 0.00 N ATOM 0 H LYS A 27 4.031 7.000 1.078 1.00 0.00 H new ATOM 0 HA LYS A 27 3.119 9.595 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.939 6.797 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.201 8.218 -0.707 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.942 7.107 -1.382 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.494 6.947 -2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.391 9.414 -2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.820 9.591 -1.630 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.443 9.701 -3.992 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.144 8.273 -3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.093 7.000 -4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.580 7.642 -4.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.511 8.392 -5.499 1.00 0.00 H new ATOM 404 N ALA A 28 1.274 7.894 2.412 1.00 0.00 N ATOM 405 CA ALA A 28 0.267 8.024 3.449 1.00 0.00 C ATOM 406 C ALA A 28 0.698 7.267 4.696 1.00 0.00 C ATOM 407 O ALA A 28 0.360 6.107 4.869 1.00 0.00 O ATOM 408 CB ALA A 28 -1.086 7.535 2.946 1.00 0.00 C ATOM 0 H ALA A 28 1.588 6.937 2.251 1.00 0.00 H new ATOM 0 HA ALA A 28 0.163 9.077 3.710 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.828 7.640 3.737 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.389 8.128 2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.010 6.487 2.657 1.00 0.00 H new ATOM 414 N HIS A 29 1.484 7.955 5.519 1.00 0.00 N ATOM 415 CA HIS A 29 2.055 7.443 6.769 1.00 0.00 C ATOM 416 C HIS A 29 1.198 6.370 7.459 1.00 0.00 C ATOM 417 O HIS A 29 0.561 6.609 8.488 1.00 0.00 O ATOM 418 CB HIS A 29 2.316 8.613 7.727 1.00 0.00 C ATOM 419 CG HIS A 29 2.981 8.211 9.005 1.00 0.00 C ATOM 420 ND1 HIS A 29 4.207 7.586 9.046 1.00 0.00 N ATOM 421 CD2 HIS A 29 2.587 8.351 10.291 1.00 0.00 C ATOM 422 CE1 HIS A 29 4.541 7.357 10.305 1.00 0.00 C ATOM 423 NE2 HIS A 29 3.573 7.813 11.080 1.00 0.00 N ATOM 0 H HIS A 29 1.753 8.921 5.330 1.00 0.00 H new ATOM 0 HA HIS A 29 2.988 6.946 6.504 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.938 9.352 7.222 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.368 9.099 7.959 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.668 8.802 10.634 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.449 6.879 10.642 1.00 0.00 H new ATOM 0 HE2 HIS A 29 3.560 7.772 12.099 1.00 0.00 H new ATOM 432 N LEU A 30 1.241 5.179 6.887 1.00 0.00 N ATOM 433 CA LEU A 30 0.537 4.008 7.421 1.00 0.00 C ATOM 434 C LEU A 30 1.524 3.039 8.074 1.00 0.00 C ATOM 435 O LEU A 30 2.716 3.331 8.181 1.00 0.00 O ATOM 436 CB LEU A 30 -0.274 3.281 6.334 1.00 0.00 C ATOM 437 CG LEU A 30 -1.740 3.707 6.193 1.00 0.00 C ATOM 438 CD1 LEU A 30 -1.867 5.169 5.819 1.00 0.00 C ATOM 439 CD2 LEU A 30 -2.445 2.836 5.167 1.00 0.00 C ATOM 0 H LEU A 30 1.766 4.988 6.034 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.163 4.368 8.174 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.222 3.433 5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -0.245 2.211 6.541 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.217 3.573 7.164 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.921 5.431 5.729 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.405 5.784 6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.366 5.346 4.867 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.485 3.149 5.077 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.950 2.938 4.201 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.406 1.794 5.486 1.00 0.00 H new ATOM 451 N ILE A 31 1.018 1.890 8.521 1.00 0.00 N ATOM 452 CA ILE A 31 1.852 0.888 9.174 1.00 0.00 C ATOM 453 C ILE A 31 2.544 -0.051 8.187 1.00 0.00 C ATOM 454 O ILE A 31 3.732 -0.333 8.333 1.00 0.00 O ATOM 455 CB ILE A 31 1.045 0.056 10.189 1.00 0.00 C ATOM 456 CG1 ILE A 31 -0.182 -0.562 9.529 1.00 0.00 C ATOM 457 CG2 ILE A 31 0.651 0.910 11.381 1.00 0.00 C ATOM 458 CD1 ILE A 31 -1.010 -1.418 10.460 1.00 0.00 C ATOM 0 H ILE A 31 0.034 1.632 8.442 1.00 0.00 H new ATOM 0 HA ILE A 31 2.625 1.450 9.697 1.00 0.00 H new ATOM 0 HB ILE A 31 1.676 -0.757 10.547 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.809 0.236 9.130 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.139 -1.169 8.682 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.082 0.307 12.088 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.549 1.290 11.869 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.040 1.747 11.043 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.865 -1.823 9.918 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.400 -2.238 10.840 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.363 -0.812 11.294 1.00 0.00 H new ATOM 470 N SER A 32 1.800 -0.550 7.198 1.00 0.00 N ATOM 471 CA SER A 32 2.360 -1.481 6.212 1.00 0.00 C ATOM 472 C SER A 32 1.650 -1.373 4.856 1.00 0.00 C ATOM 473 O SER A 32 0.633 -0.684 4.729 1.00 0.00 O ATOM 474 CB SER A 32 2.254 -2.918 6.739 1.00 0.00 C ATOM 475 OG SER A 32 2.972 -3.085 7.953 1.00 0.00 O ATOM 0 H SER A 32 0.814 -0.328 7.057 1.00 0.00 H new ATOM 0 HA SER A 32 3.406 -1.216 6.061 1.00 0.00 H new ATOM 0 HB2 SER A 32 1.206 -3.171 6.898 1.00 0.00 H new ATOM 0 HB3 SER A 32 2.639 -3.610 5.990 1.00 0.00 H new ATOM 0 HG SER A 32 2.882 -4.011 8.262 1.00 0.00 H new ATOM 481 N GLY A 33 2.195 -2.065 3.843 1.00 0.00 N ATOM 482 CA GLY A 33 1.603 -2.039 2.507 1.00 0.00 C ATOM 483 C GLY A 33 2.024 -3.220 1.646 1.00 0.00 C ATOM 484 O GLY A 33 3.211 -3.529 1.551 1.00 0.00 O ATOM 0 H GLY A 33 3.033 -2.640 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.517 -2.032 2.597 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.888 -1.113 2.008 1.00 0.00 H new ATOM 488 N THR A 34 1.052 -3.879 1.010 1.00 0.00 N ATOM 489 CA THR A 34 1.339 -5.037 0.151 1.00 0.00 C ATOM 490 C THR A 34 0.787 -4.842 -1.268 1.00 0.00 C ATOM 491 O THR A 34 -0.261 -4.215 -1.459 1.00 0.00 O ATOM 492 CB THR A 34 0.760 -6.307 0.780 1.00 0.00 C ATOM 493 OG1 THR A 34 1.354 -6.551 2.042 1.00 0.00 O ATOM 494 CG2 THR A 34 0.962 -7.552 -0.055 1.00 0.00 C ATOM 0 H THR A 34 0.064 -3.634 1.071 1.00 0.00 H new ATOM 0 HA THR A 34 2.421 -5.136 0.069 1.00 0.00 H new ATOM 0 HB THR A 34 -0.310 -6.116 0.862 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.972 -7.365 2.431 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.525 -8.409 0.458 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.479 -7.423 -1.023 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.029 -7.723 -0.202 1.00 0.00 H new ATOM 502 N CYS A 35 1.505 -5.381 -2.260 1.00 0.00 N ATOM 503 CA CYS A 35 1.098 -5.268 -3.669 1.00 0.00 C ATOM 504 C CYS A 35 0.043 -6.307 -4.055 1.00 0.00 C ATOM 505 O CYS A 35 0.193 -7.494 -3.773 1.00 0.00 O ATOM 506 CB CYS A 35 2.309 -5.411 -4.598 1.00 0.00 C ATOM 507 SG CYS A 35 3.515 -4.052 -4.473 1.00 0.00 S ATOM 0 H CYS A 35 2.371 -5.900 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 35 0.658 -4.278 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.814 -6.351 -4.375 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.957 -5.475 -5.628 1.00 0.00 H new ATOM 512 N HIS A 36 -1.010 -5.841 -4.724 1.00 0.00 N ATOM 513 CA HIS A 36 -2.100 -6.705 -5.184 1.00 0.00 C ATOM 514 C HIS A 36 -2.419 -6.425 -6.651 1.00 0.00 C ATOM 515 O HIS A 36 -3.024 -5.402 -6.967 1.00 0.00 O ATOM 516 CB HIS A 36 -3.351 -6.464 -4.340 1.00 0.00 C ATOM 517 CG HIS A 36 -3.228 -6.912 -2.925 1.00 0.00 C ATOM 518 ND1 HIS A 36 -3.141 -6.206 -1.778 1.00 0.00 N flip ATOM 519 CD2 HIS A 36 -3.190 -8.237 -2.560 1.00 0.00 C flip ATOM 520 CE1 HIS A 36 -3.061 -7.109 -0.744 1.00 0.00 C flip ATOM 521 NE2 HIS A 36 -3.095 -8.328 -1.247 1.00 0.00 N flip ATOM 0 H HIS A 36 -1.133 -4.857 -4.963 1.00 0.00 H new ATOM 0 HA HIS A 36 -1.784 -7.743 -5.079 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.585 -5.400 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -4.192 -6.981 -4.801 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -3.231 -9.073 -3.242 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.983 -6.862 0.304 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -3.055 -9.195 -0.711 1.00 0.00 H new ATOM 530 N ASN A 37 -2.010 -7.329 -7.543 1.00 0.00 N ATOM 531 CA ASN A 37 -2.260 -7.160 -8.979 1.00 0.00 C ATOM 532 C ASN A 37 -1.864 -5.748 -9.446 1.00 0.00 C ATOM 533 O ASN A 37 -2.698 -4.987 -9.943 1.00 0.00 O ATOM 534 CB ASN A 37 -3.737 -7.431 -9.282 1.00 0.00 C ATOM 535 CG ASN A 37 -4.159 -8.830 -8.878 1.00 0.00 C ATOM 536 OD1 ASN A 37 -3.667 -9.817 -9.416 1.00 0.00 O ATOM 537 ND2 ASN A 37 -5.064 -8.925 -7.916 1.00 0.00 N ATOM 0 H ASN A 37 -1.507 -8.182 -7.300 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.646 -7.876 -9.525 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.353 -6.702 -8.756 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.919 -7.292 -10.348 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.375 -9.843 -7.598 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -5.450 -8.081 -7.493 1.00 0.00 H new ATOM 544 N TRP A 38 -0.579 -5.411 -9.267 1.00 0.00 N ATOM 545 CA TRP A 38 -0.043 -4.096 -9.650 1.00 0.00 C ATOM 546 C TRP A 38 -0.673 -2.947 -8.835 1.00 0.00 C ATOM 547 O TRP A 38 -0.570 -1.784 -9.223 1.00 0.00 O ATOM 548 CB TRP A 38 -0.248 -3.823 -11.150 1.00 0.00 C ATOM 549 CG TRP A 38 0.609 -4.627 -12.095 1.00 0.00 C ATOM 550 CD1 TRP A 38 1.412 -4.111 -13.071 1.00 0.00 C ATOM 551 CD2 TRP A 38 0.730 -6.060 -12.201 1.00 0.00 C ATOM 552 NE1 TRP A 38 2.034 -5.121 -13.762 1.00 0.00 N ATOM 553 CE2 TRP A 38 1.635 -6.322 -13.251 1.00 0.00 C ATOM 554 CE3 TRP A 38 0.176 -7.146 -11.517 1.00 0.00 C ATOM 555 CZ2 TRP A 38 1.993 -7.613 -13.627 1.00 0.00 C ATOM 556 CZ3 TRP A 38 0.534 -8.428 -11.892 1.00 0.00 C ATOM 557 CH2 TRP A 38 1.433 -8.651 -12.939 1.00 0.00 C ATOM 0 H TRP A 38 0.114 -6.036 -8.856 1.00 0.00 H new ATOM 0 HA TRP A 38 1.024 -4.129 -9.430 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -1.294 -4.010 -11.393 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.062 -2.765 -11.334 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.540 -3.057 -13.271 1.00 0.00 H new ATOM 0 HE1 TRP A 38 2.689 -4.994 -14.533 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -0.521 -6.986 -10.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.689 -7.788 -14.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 0.112 -9.272 -11.367 1.00 0.00 H new ATOM 0 HH2 TRP A 38 1.690 -9.665 -13.209 1.00 0.00 H new ATOM 568 N LYS A 39 -1.325 -3.267 -7.713 1.00 0.00 N ATOM 569 CA LYS A 39 -1.963 -2.245 -6.872 1.00 0.00 C ATOM 570 C LYS A 39 -1.449 -2.320 -5.428 1.00 0.00 C ATOM 571 O LYS A 39 -0.916 -3.350 -5.012 1.00 0.00 O ATOM 572 CB LYS A 39 -3.483 -2.434 -6.902 1.00 0.00 C ATOM 573 CG LYS A 39 -4.088 -2.329 -8.292 1.00 0.00 C ATOM 574 CD LYS A 39 -5.594 -2.546 -8.258 1.00 0.00 C ATOM 575 CE LYS A 39 -6.207 -2.462 -9.647 1.00 0.00 C ATOM 576 NZ LYS A 39 -7.686 -2.654 -9.612 1.00 0.00 N ATOM 0 H LYS A 39 -1.426 -4.221 -7.366 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.710 -1.261 -7.268 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -3.726 -3.410 -6.483 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.945 -1.686 -6.258 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.869 -1.348 -8.713 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.627 -3.067 -8.948 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.811 -3.522 -7.823 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.055 -1.799 -7.611 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.977 -1.492 -10.088 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.757 -3.219 -10.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.067 -2.590 -10.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.905 -3.590 -9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.118 -1.916 -9.020 1.00 0.00 H new ATOM 590 N CYS A 40 -1.606 -1.235 -4.659 1.00 0.00 N ATOM 591 CA CYS A 40 -1.147 -1.214 -3.269 1.00 0.00 C ATOM 592 C CYS A 40 -2.292 -1.078 -2.275 1.00 0.00 C ATOM 593 O CYS A 40 -2.991 -0.066 -2.254 1.00 0.00 O ATOM 594 CB CYS A 40 -0.133 -0.092 -3.040 1.00 0.00 C ATOM 595 SG CYS A 40 1.532 -0.482 -3.653 1.00 0.00 S ATOM 0 H CYS A 40 -2.043 -0.369 -4.974 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.667 -2.177 -3.094 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.489 0.814 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.077 0.124 -1.973 1.00 0.00 H new ATOM 600 N PHE A 41 -2.446 -2.101 -1.434 1.00 0.00 N ATOM 601 CA PHE A 41 -3.474 -2.114 -0.397 1.00 0.00 C ATOM 602 C PHE A 41 -2.794 -2.092 0.968 1.00 0.00 C ATOM 603 O PHE A 41 -2.188 -3.085 1.384 1.00 0.00 O ATOM 604 CB PHE A 41 -4.364 -3.360 -0.495 1.00 0.00 C ATOM 605 CG PHE A 41 -5.073 -3.542 -1.815 1.00 0.00 C ATOM 606 CD1 PHE A 41 -4.386 -3.470 -3.016 1.00 0.00 C ATOM 607 CD2 PHE A 41 -6.431 -3.813 -1.846 1.00 0.00 C ATOM 608 CE1 PHE A 41 -5.041 -3.658 -4.215 1.00 0.00 C ATOM 609 CE2 PHE A 41 -7.089 -4.004 -3.044 1.00 0.00 C ATOM 610 CZ PHE A 41 -6.392 -3.927 -4.231 1.00 0.00 C ATOM 0 H PHE A 41 -1.864 -2.939 -1.453 1.00 0.00 H new ATOM 0 HA PHE A 41 -4.107 -1.237 -0.531 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -3.750 -4.241 -0.306 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -5.111 -3.316 0.297 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -3.326 -3.264 -3.013 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -6.983 -3.876 -0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -4.493 -3.594 -5.144 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.148 -4.213 -3.052 1.00 0.00 H new ATOM 0 HZ PHE A 41 -6.903 -4.077 -5.170 1.00 0.00 H new ATOM 620 N CYS A 42 -2.865 -0.961 1.650 1.00 0.00 N ATOM 621 CA CYS A 42 -2.226 -0.825 2.946 1.00 0.00 C ATOM 622 C CYS A 42 -3.251 -0.776 4.078 1.00 0.00 C ATOM 623 O CYS A 42 -4.448 -0.575 3.844 1.00 0.00 O ATOM 624 CB CYS A 42 -1.340 0.415 2.935 1.00 0.00 C ATOM 625 SG CYS A 42 0.057 0.265 1.772 1.00 0.00 S ATOM 0 H CYS A 42 -3.357 -0.127 1.329 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.607 -1.703 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.940 1.284 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.955 0.591 3.939 1.00 0.00 H new ATOM 630 N THR A 43 -2.779 -0.989 5.303 1.00 0.00 N ATOM 631 CA THR A 43 -3.648 -1.003 6.470 1.00 0.00 C ATOM 632 C THR A 43 -3.467 0.245 7.321 1.00 0.00 C ATOM 633 O THR A 43 -2.350 0.729 7.521 1.00 0.00 O ATOM 634 CB THR A 43 -3.369 -2.249 7.309 1.00 0.00 C ATOM 635 OG1 THR A 43 -1.982 -2.377 7.572 1.00 0.00 O ATOM 636 CG2 THR A 43 -3.839 -3.531 6.660 1.00 0.00 C ATOM 0 H THR A 43 -1.794 -1.155 5.511 1.00 0.00 H new ATOM 0 HA THR A 43 -4.680 -1.020 6.118 1.00 0.00 H new ATOM 0 HB THR A 43 -3.933 -2.106 8.231 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.824 -3.180 8.112 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.608 -4.374 7.311 1.00 0.00 H new ATOM 0 HG22 THR A 43 -4.916 -3.483 6.496 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.332 -3.662 5.704 1.00 0.00 H new ATOM 644 N GLN A 44 -4.590 0.763 7.814 1.00 0.00 N ATOM 645 CA GLN A 44 -4.593 1.960 8.646 1.00 0.00 C ATOM 646 C GLN A 44 -5.495 1.754 9.865 1.00 0.00 C ATOM 647 O GLN A 44 -6.485 1.015 9.799 1.00 0.00 O ATOM 648 CB GLN A 44 -5.069 3.161 7.820 1.00 0.00 C ATOM 649 CG GLN A 44 -4.946 4.500 8.534 1.00 0.00 C ATOM 650 CD GLN A 44 -5.411 5.661 7.673 1.00 0.00 C ATOM 651 OE1 GLN A 44 -4.939 5.843 6.555 1.00 0.00 O ATOM 652 NE2 GLN A 44 -6.326 6.465 8.196 1.00 0.00 N ATOM 0 H GLN A 44 -5.515 0.367 7.649 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.580 2.155 8.999 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.494 3.202 6.895 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.111 3.005 7.541 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.533 4.474 9.452 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.908 4.660 8.824 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.694 6.280 9.129 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.662 7.269 7.665 1.00 0.00 H new ATOM 661 N ASN A 45 -5.147 2.398 10.976 1.00 0.00 N ATOM 662 CA ASN A 45 -5.922 2.280 12.209 1.00 0.00 C ATOM 663 C ASN A 45 -7.372 2.729 11.989 1.00 0.00 C ATOM 664 O ASN A 45 -7.620 3.738 11.327 1.00 0.00 O ATOM 665 CB ASN A 45 -5.274 3.120 13.315 1.00 0.00 C ATOM 666 CG ASN A 45 -3.816 2.765 13.536 1.00 0.00 C ATOM 667 OD1 ASN A 45 -3.487 1.629 13.862 1.00 0.00 O ATOM 668 ND2 ASN A 45 -2.933 3.735 13.356 1.00 0.00 N ATOM 0 H ASN A 45 -4.332 3.008 11.048 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.931 1.233 12.511 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.352 4.176 13.057 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -5.824 2.977 14.245 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -1.939 3.550 13.488 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.247 4.667 13.085 1.00 0.00 H new ATOM 675 N CYS A 46 -8.324 1.978 12.543 1.00 0.00 N ATOM 676 CA CYS A 46 -9.745 2.310 12.399 1.00 0.00 C ATOM 677 C CYS A 46 -10.605 1.554 13.415 1.00 0.00 C ATOM 678 O CYS A 46 -10.312 0.370 13.681 1.00 0.00 O ATOM 679 CB CYS A 46 -10.226 2.003 10.977 1.00 0.00 C ATOM 680 SG CYS A 46 -10.079 0.248 10.503 1.00 0.00 S ATOM 681 OXT CYS A 46 -11.576 2.149 13.926 1.00 0.00 O ATOM 0 H CYS A 46 -8.140 1.139 13.093 1.00 0.00 H new ATOM 0 HA CYS A 46 -9.853 3.377 12.592 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -11.269 2.307 10.884 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -9.654 2.607 10.273 1.00 0.00 H new