USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 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 Single : A 1 CYS N :NH3+ 149:sc= 1.04 (180deg=0.0894) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.347 F(o=-1.3,f=-0.35) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -5.89! C(o=-5.9!,f=-15!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.18 X(o=-1.2,f=-1.6) USER MOD Single : A 32 TYR OH : rot 165:sc= -0.434 USER MOD Single : A 35 LYS NZ :NH3+ -139:sc= -3.06! (180deg=-6.48!) USER MOD Single : A 38 THR OG1 : rot 171:sc= -0.935 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.043 X(o=-0.043,f=0) USER MOD Single : A 44 SER OG : rot 64:sc= 0.0803 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -12.758 -4.656 3.079 1.00 0.00 N ATOM 2 CA CYS A 1 -11.454 -3.942 3.113 1.00 0.00 C ATOM 3 C CYS A 1 -11.026 -3.527 1.706 1.00 0.00 C ATOM 4 O CYS A 1 -11.846 -3.464 0.791 1.00 0.00 O ATOM 5 CB CYS A 1 -10.381 -4.849 3.743 1.00 0.00 C ATOM 6 SG CYS A 1 -10.995 -6.404 4.473 1.00 0.00 S ATOM 0 H1 CYS A 1 -12.792 -5.353 3.850 1.00 0.00 H new ATOM 0 H2 CYS A 1 -13.532 -3.971 3.197 1.00 0.00 H new ATOM 0 H3 CYS A 1 -12.863 -5.144 2.166 1.00 0.00 H new ATOM 0 HA CYS A 1 -11.567 -3.041 3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -9.643 -5.093 2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -9.863 -4.284 4.518 1.00 0.00 H new ATOM 11 N VAL A 2 -9.735 -3.248 1.541 1.00 0.00 N ATOM 12 CA VAL A 2 -9.199 -2.845 0.248 1.00 0.00 C ATOM 13 C VAL A 2 -8.665 -4.045 -0.513 1.00 0.00 C ATOM 14 O VAL A 2 -8.427 -5.105 0.064 1.00 0.00 O ATOM 15 CB VAL A 2 -8.077 -1.799 0.402 1.00 0.00 C ATOM 16 CG1 VAL A 2 -7.722 -1.187 -0.945 1.00 0.00 C ATOM 17 CG2 VAL A 2 -8.487 -0.718 1.392 1.00 0.00 C ATOM 0 H VAL A 2 -9.042 -3.294 2.288 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.019 -2.397 -0.313 1.00 0.00 H new ATOM 0 HB VAL A 2 -7.191 -2.302 0.790 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.928 -0.452 -0.813 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.382 -1.970 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.601 -0.700 -1.366 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.683 0.011 1.488 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.388 -0.220 1.034 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.684 -1.171 2.364 1.00 0.00 H new ATOM 27 N ARG A 3 -8.493 -3.876 -1.816 1.00 0.00 N ATOM 28 CA ARG A 3 -8.005 -4.952 -2.657 1.00 0.00 C ATOM 29 C ARG A 3 -6.492 -5.113 -2.519 1.00 0.00 C ATOM 30 O ARG A 3 -5.877 -4.539 -1.621 1.00 0.00 O ATOM 31 CB ARG A 3 -8.382 -4.691 -4.118 1.00 0.00 C ATOM 32 CG ARG A 3 -9.808 -5.090 -4.458 1.00 0.00 C ATOM 33 CD ARG A 3 -10.101 -4.898 -5.937 1.00 0.00 C ATOM 34 NE ARG A 3 -11.513 -4.617 -6.184 1.00 0.00 N ATOM 35 CZ ARG A 3 -11.977 -4.079 -7.309 1.00 0.00 C ATOM 36 NH1 ARG A 3 -11.144 -3.757 -8.292 1.00 0.00 N ATOM 37 NH2 ARG A 3 -13.277 -3.860 -7.454 1.00 0.00 N ATOM 0 H ARG A 3 -8.685 -3.005 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.474 -5.880 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.248 -3.631 -4.335 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.696 -5.238 -4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.970 -6.133 -4.186 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.504 -4.495 -3.867 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -9.495 -4.078 -6.323 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -9.809 -5.795 -6.484 1.00 0.00 H new ATOM 0 HE ARG A 3 -12.183 -4.847 -5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -10.143 -3.922 -8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -11.505 -3.345 -9.152 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.922 -4.104 -6.703 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.632 -3.447 -8.317 1.00 0.00 H new ATOM 51 N LEU A 4 -5.897 -5.901 -3.412 1.00 0.00 N ATOM 52 CA LEU A 4 -4.467 -6.144 -3.388 1.00 0.00 C ATOM 53 C LEU A 4 -3.687 -4.882 -3.738 1.00 0.00 C ATOM 54 O LEU A 4 -2.537 -4.718 -3.328 1.00 0.00 O ATOM 55 CB LEU A 4 -4.121 -7.259 -4.372 1.00 0.00 C ATOM 56 CG LEU A 4 -2.756 -7.898 -4.153 1.00 0.00 C ATOM 57 CD1 LEU A 4 -2.881 -9.155 -3.305 1.00 0.00 C ATOM 58 CD2 LEU A 4 -2.090 -8.211 -5.484 1.00 0.00 C ATOM 0 H LEU A 4 -6.392 -6.382 -4.163 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.187 -6.445 -2.378 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.885 -8.034 -4.306 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.161 -6.857 -5.384 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.128 -7.187 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.895 -9.596 -3.160 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.310 -8.899 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.528 -9.872 -3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -1.116 -8.667 -5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.715 -8.901 -6.050 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.961 -7.290 -6.052 1.00 0.00 H new ATOM 70 N HIS A 5 -4.317 -3.989 -4.493 1.00 0.00 N ATOM 71 CA HIS A 5 -3.686 -2.744 -4.889 1.00 0.00 C ATOM 72 C HIS A 5 -4.730 -1.685 -5.227 1.00 0.00 C ATOM 73 O HIS A 5 -4.956 -1.371 -6.396 1.00 0.00 O ATOM 74 CB HIS A 5 -2.746 -2.962 -6.080 1.00 0.00 C ATOM 75 CG HIS A 5 -3.111 -4.138 -6.934 1.00 0.00 C ATOM 76 ND1 HIS A 5 -4.320 -4.628 -7.297 1.00 0.00 N flip ATOM 77 CD2 HIS A 5 -2.174 -4.966 -7.518 1.00 0.00 C flip ATOM 78 CE1 HIS A 5 -4.094 -5.729 -8.085 1.00 0.00 C flip ATOM 79 NE2 HIS A 5 -2.791 -5.911 -8.203 1.00 0.00 N flip ATOM 0 H HIS A 5 -5.268 -4.109 -4.842 1.00 0.00 H new ATOM 0 HA HIS A 5 -3.097 -2.388 -4.044 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -2.743 -2.064 -6.698 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -1.730 -3.096 -5.709 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -1.103 -4.858 -7.429 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -4.857 -6.346 -8.535 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -2.338 -6.655 -8.733 1.00 0.00 H new ATOM 88 N GLU A 6 -5.360 -1.138 -4.193 1.00 0.00 N ATOM 89 CA GLU A 6 -6.379 -0.110 -4.373 1.00 0.00 C ATOM 90 C GLU A 6 -6.222 0.994 -3.333 1.00 0.00 C ATOM 91 O GLU A 6 -5.515 0.828 -2.338 1.00 0.00 O ATOM 92 CB GLU A 6 -7.777 -0.728 -4.281 1.00 0.00 C ATOM 93 CG GLU A 6 -8.540 -0.698 -5.595 1.00 0.00 C ATOM 94 CD GLU A 6 -7.766 -1.329 -6.735 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.546 -2.558 -6.695 1.00 0.00 O ATOM 96 OE2 GLU A 6 -7.380 -0.595 -7.668 1.00 0.00 O ATOM 0 H GLU A 6 -5.183 -1.390 -3.221 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.252 0.329 -5.362 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -7.688 -1.761 -3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -8.352 -0.195 -3.524 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -9.488 -1.221 -5.472 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -8.776 0.335 -5.850 1.00 0.00 H new ATOM 103 N SER A 7 -6.884 2.122 -3.569 1.00 0.00 N ATOM 104 CA SER A 7 -6.816 3.253 -2.651 1.00 0.00 C ATOM 105 C SER A 7 -7.747 3.049 -1.460 1.00 0.00 C ATOM 106 O SER A 7 -8.802 2.429 -1.585 1.00 0.00 O ATOM 107 CB SER A 7 -7.176 4.550 -3.379 1.00 0.00 C ATOM 108 OG SER A 7 -6.111 4.985 -4.204 1.00 0.00 O ATOM 0 H SER A 7 -7.473 2.277 -4.387 1.00 0.00 H new ATOM 0 HA SER A 7 -5.794 3.324 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.069 4.395 -3.985 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.416 5.325 -2.651 1.00 0.00 H new ATOM 0 HG SER A 7 -6.367 5.814 -4.659 1.00 0.00 H new ATOM 114 N CYS A 8 -7.351 3.577 -0.306 1.00 0.00 N ATOM 115 CA CYS A 8 -8.152 3.452 0.909 1.00 0.00 C ATOM 116 C CYS A 8 -8.780 4.789 1.302 1.00 0.00 C ATOM 117 O CYS A 8 -9.650 4.837 2.170 1.00 0.00 O ATOM 118 CB CYS A 8 -7.295 2.920 2.058 1.00 0.00 C ATOM 119 SG CYS A 8 -5.787 3.892 2.373 1.00 0.00 S ATOM 0 H CYS A 8 -6.481 4.095 -0.186 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.957 2.746 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -7.897 2.899 2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -7.012 1.890 1.839 1.00 0.00 H new ATOM 124 N LEU A 9 -8.330 5.869 0.653 1.00 0.00 N ATOM 125 CA LEU A 9 -8.829 7.227 0.911 1.00 0.00 C ATOM 126 C LEU A 9 -9.415 7.377 2.317 1.00 0.00 C ATOM 127 O LEU A 9 -10.588 7.080 2.546 1.00 0.00 O ATOM 128 CB LEU A 9 -9.886 7.600 -0.130 1.00 0.00 C ATOM 129 CG LEU A 9 -10.500 8.993 0.041 1.00 0.00 C ATOM 130 CD1 LEU A 9 -10.494 9.747 -1.282 1.00 0.00 C ATOM 131 CD2 LEU A 9 -11.914 8.892 0.590 1.00 0.00 C ATOM 0 H LEU A 9 -7.609 5.827 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.977 7.903 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -9.436 7.537 -1.121 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -10.686 6.860 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.893 9.548 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.934 10.734 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.468 9.854 -1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -11.075 9.193 -2.019 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -12.332 9.892 0.704 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -12.532 8.317 -0.100 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.893 8.395 1.560 1.00 0.00 H new ATOM 143 N GLY A 10 -8.588 7.841 3.249 1.00 0.00 N ATOM 144 CA GLY A 10 -9.040 8.026 4.617 1.00 0.00 C ATOM 145 C GLY A 10 -8.186 7.272 5.619 1.00 0.00 C ATOM 146 O GLY A 10 -8.173 7.601 6.804 1.00 0.00 O ATOM 0 H GLY A 10 -7.614 8.092 3.082 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.026 9.088 4.860 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.074 7.693 4.703 1.00 0.00 H new ATOM 150 N GLN A 11 -7.469 6.256 5.140 1.00 0.00 N ATOM 151 CA GLN A 11 -6.608 5.448 5.998 1.00 0.00 C ATOM 152 C GLN A 11 -7.421 4.607 6.984 1.00 0.00 C ATOM 153 O GLN A 11 -6.858 3.962 7.868 1.00 0.00 O ATOM 154 CB GLN A 11 -5.628 6.338 6.763 1.00 0.00 C ATOM 155 CG GLN A 11 -5.000 7.432 5.913 1.00 0.00 C ATOM 156 CD GLN A 11 -4.602 8.646 6.729 1.00 0.00 C ATOM 157 OE1 GLN A 11 -5.029 9.766 6.448 1.00 0.00 O ATOM 158 NE2 GLN A 11 -3.776 8.430 7.747 1.00 0.00 N ATOM 0 H GLN A 11 -7.469 5.974 4.160 1.00 0.00 H new ATOM 0 HA GLN A 11 -6.051 4.769 5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.149 6.797 7.603 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.836 5.716 7.180 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.120 7.034 5.407 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.704 7.734 5.138 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.446 7.485 7.945 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.472 9.209 8.331 1.00 0.00 H new ATOM 167 N GLN A 12 -8.743 4.610 6.828 1.00 0.00 N ATOM 168 CA GLN A 12 -9.617 3.837 7.705 1.00 0.00 C ATOM 169 C GLN A 12 -9.928 2.469 7.097 1.00 0.00 C ATOM 170 O GLN A 12 -10.373 1.559 7.796 1.00 0.00 O ATOM 171 CB GLN A 12 -10.927 4.591 7.996 1.00 0.00 C ATOM 172 CG GLN A 12 -11.107 5.880 7.207 1.00 0.00 C ATOM 173 CD GLN A 12 -11.545 5.633 5.776 1.00 0.00 C ATOM 174 OE1 GLN A 12 -11.115 4.672 5.140 1.00 0.00 O ATOM 175 NE2 GLN A 12 -12.407 6.503 5.263 1.00 0.00 N ATOM 0 H GLN A 12 -9.231 5.138 6.104 1.00 0.00 H new ATOM 0 HA GLN A 12 -9.087 3.692 8.646 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.766 3.930 7.782 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.968 4.824 9.060 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.846 6.507 7.706 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.168 6.434 7.205 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -12.738 7.286 5.827 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -12.738 6.388 4.305 1.00 0.00 H new ATOM 184 N VAL A 13 -9.696 2.335 5.794 1.00 0.00 N ATOM 185 CA VAL A 13 -9.956 1.082 5.095 1.00 0.00 C ATOM 186 C VAL A 13 -8.667 0.300 4.850 1.00 0.00 C ATOM 187 O VAL A 13 -8.025 0.460 3.811 1.00 0.00 O ATOM 188 CB VAL A 13 -10.653 1.331 3.743 1.00 0.00 C ATOM 189 CG1 VAL A 13 -11.073 0.015 3.105 1.00 0.00 C ATOM 190 CG2 VAL A 13 -11.852 2.252 3.921 1.00 0.00 C ATOM 0 H VAL A 13 -9.328 3.079 5.202 1.00 0.00 H new ATOM 0 HA VAL A 13 -10.613 0.496 5.738 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.943 1.820 3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -11.563 0.213 2.152 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -10.193 -0.606 2.939 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -11.765 -0.506 3.767 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -12.331 2.416 2.956 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -12.565 1.793 4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.520 3.207 4.328 1.00 0.00 H new ATOM 200 N PRO A 14 -8.269 -0.563 5.803 1.00 0.00 N ATOM 201 CA PRO A 14 -7.052 -1.369 5.671 1.00 0.00 C ATOM 202 C PRO A 14 -7.177 -2.427 4.583 1.00 0.00 C ATOM 203 O PRO A 14 -8.281 -2.804 4.194 1.00 0.00 O ATOM 204 CB PRO A 14 -6.909 -2.034 7.041 1.00 0.00 C ATOM 205 CG PRO A 14 -8.287 -2.051 7.605 1.00 0.00 C ATOM 206 CD PRO A 14 -8.971 -0.821 7.072 1.00 0.00 C ATOM 0 HA PRO A 14 -6.193 -0.761 5.387 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.507 -3.043 6.950 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -6.227 -1.475 7.682 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.820 -2.954 7.306 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.262 -2.042 8.695 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.036 -0.990 6.915 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.880 0.020 7.760 1.00 0.00 H new ATOM 214 N CYS A 15 -6.038 -2.902 4.094 1.00 0.00 N ATOM 215 CA CYS A 15 -6.023 -3.918 3.049 1.00 0.00 C ATOM 216 C CYS A 15 -6.623 -5.229 3.543 1.00 0.00 C ATOM 217 O CYS A 15 -6.310 -5.694 4.640 1.00 0.00 O ATOM 218 CB CYS A 15 -4.600 -4.163 2.552 1.00 0.00 C ATOM 219 SG CYS A 15 -4.515 -5.018 0.946 1.00 0.00 S ATOM 0 H CYS A 15 -5.114 -2.601 4.404 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.631 -3.545 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.084 -3.206 2.471 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.063 -4.752 3.295 1.00 0.00 H new ATOM 224 N CYS A 16 -7.477 -5.826 2.720 1.00 0.00 N ATOM 225 CA CYS A 16 -8.112 -7.094 3.060 1.00 0.00 C ATOM 226 C CYS A 16 -7.113 -8.250 2.991 1.00 0.00 C ATOM 227 O CYS A 16 -7.439 -9.381 3.351 1.00 0.00 O ATOM 228 CB CYS A 16 -9.286 -7.362 2.120 1.00 0.00 C ATOM 229 SG CYS A 16 -10.858 -7.756 2.961 1.00 0.00 S ATOM 0 H CYS A 16 -7.746 -5.451 1.810 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.479 -7.023 4.084 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.436 -6.486 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -9.025 -8.189 1.460 1.00 0.00 H new ATOM 234 N ASP A 17 -5.897 -7.968 2.521 1.00 0.00 N ATOM 235 CA ASP A 17 -4.867 -8.996 2.403 1.00 0.00 C ATOM 236 C ASP A 17 -4.111 -9.181 3.718 1.00 0.00 C ATOM 237 O ASP A 17 -3.852 -8.215 4.440 1.00 0.00 O ATOM 238 CB ASP A 17 -3.885 -8.635 1.286 1.00 0.00 C ATOM 239 CG ASP A 17 -4.362 -9.100 -0.076 1.00 0.00 C ATOM 240 OD1 ASP A 17 -4.409 -10.327 -0.301 1.00 0.00 O ATOM 241 OD2 ASP A 17 -4.689 -8.236 -0.916 1.00 0.00 O ATOM 0 H ASP A 17 -5.604 -7.039 2.217 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.362 -9.936 2.160 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -3.741 -7.555 1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.915 -9.083 1.500 1.00 0.00 H new ATOM 246 N PRO A 18 -3.736 -10.432 4.045 1.00 0.00 N ATOM 247 CA PRO A 18 -3.000 -10.740 5.274 1.00 0.00 C ATOM 248 C PRO A 18 -1.720 -9.922 5.389 1.00 0.00 C ATOM 249 O PRO A 18 -0.949 -9.817 4.435 1.00 0.00 O ATOM 250 CB PRO A 18 -2.674 -12.236 5.149 1.00 0.00 C ATOM 251 CG PRO A 18 -2.913 -12.574 3.715 1.00 0.00 C ATOM 252 CD PRO A 18 -3.987 -11.639 3.244 1.00 0.00 C ATOM 0 HA PRO A 18 -3.580 -10.501 6.165 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.642 -12.438 5.434 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.308 -12.833 5.805 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.003 -12.450 3.128 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.224 -13.613 3.606 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.910 -11.439 2.175 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.983 -12.044 3.422 1.00 0.00 H new ATOM 260 N CYS A 19 -1.499 -9.341 6.563 1.00 0.00 N ATOM 261 CA CYS A 19 -0.320 -8.533 6.808 1.00 0.00 C ATOM 262 C CYS A 19 -0.222 -7.371 5.814 1.00 0.00 C ATOM 263 O CYS A 19 0.838 -6.765 5.656 1.00 0.00 O ATOM 264 CB CYS A 19 0.928 -9.423 6.764 1.00 0.00 C ATOM 265 SG CYS A 19 1.886 -9.369 5.207 1.00 0.00 S ATOM 0 H CYS A 19 -2.128 -9.418 7.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.396 -8.088 7.800 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.586 -9.135 7.584 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.623 -10.454 6.946 1.00 0.00 H new ATOM 270 N ALA A 20 -1.336 -7.056 5.153 1.00 0.00 N ATOM 271 CA ALA A 20 -1.362 -5.963 4.189 1.00 0.00 C ATOM 272 C ALA A 20 -2.017 -4.725 4.787 1.00 0.00 C ATOM 273 O ALA A 20 -3.084 -4.808 5.396 1.00 0.00 O ATOM 274 CB ALA A 20 -2.091 -6.391 2.925 1.00 0.00 C ATOM 0 H ALA A 20 -2.226 -7.541 5.268 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.333 -5.711 3.932 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.103 -5.565 2.214 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -1.579 -7.245 2.481 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -3.115 -6.671 3.173 1.00 0.00 H new ATOM 280 N THR A 21 -1.371 -3.578 4.615 1.00 0.00 N ATOM 281 CA THR A 21 -1.893 -2.323 5.143 1.00 0.00 C ATOM 282 C THR A 21 -1.766 -1.208 4.112 1.00 0.00 C ATOM 283 O THR A 21 -0.824 -1.186 3.321 1.00 0.00 O ATOM 284 CB THR A 21 -1.149 -1.937 6.423 1.00 0.00 C ATOM 285 OG1 THR A 21 -1.761 -0.818 7.040 1.00 0.00 O ATOM 286 CG2 THR A 21 0.308 -1.593 6.192 1.00 0.00 C ATOM 0 H THR A 21 -0.486 -3.491 4.115 1.00 0.00 H new ATOM 0 HA THR A 21 -2.949 -2.463 5.373 1.00 0.00 H new ATOM 0 HB THR A 21 -1.199 -2.819 7.062 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.272 -0.587 7.858 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.774 -1.329 7.141 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.821 -2.453 5.762 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.378 -0.749 5.506 1.00 0.00 H new ATOM 294 N CYS A 22 -2.720 -0.284 4.123 1.00 0.00 N ATOM 295 CA CYS A 22 -2.709 0.833 3.188 1.00 0.00 C ATOM 296 C CYS A 22 -1.642 1.855 3.569 1.00 0.00 C ATOM 297 O CYS A 22 -1.473 2.181 4.743 1.00 0.00 O ATOM 298 CB CYS A 22 -4.078 1.506 3.144 1.00 0.00 C ATOM 299 SG CYS A 22 -4.290 2.667 1.756 1.00 0.00 S ATOM 0 H CYS A 22 -3.510 -0.287 4.769 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.474 0.439 2.199 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.848 0.737 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.238 2.042 4.080 1.00 0.00 H new ATOM 304 N TYR A 23 -0.928 2.359 2.567 1.00 0.00 N ATOM 305 CA TYR A 23 0.117 3.348 2.796 1.00 0.00 C ATOM 306 C TYR A 23 0.109 4.405 1.696 1.00 0.00 C ATOM 307 O TYR A 23 -0.328 4.143 0.572 1.00 0.00 O ATOM 308 CB TYR A 23 1.491 2.667 2.880 1.00 0.00 C ATOM 309 CG TYR A 23 2.192 2.510 1.545 1.00 0.00 C ATOM 310 CD1 TYR A 23 1.521 1.997 0.442 1.00 0.00 C ATOM 311 CD2 TYR A 23 3.522 2.880 1.390 1.00 0.00 C ATOM 312 CE1 TYR A 23 2.157 1.853 -0.776 1.00 0.00 C ATOM 313 CE2 TYR A 23 4.164 2.741 0.174 1.00 0.00 C ATOM 314 CZ TYR A 23 3.477 2.225 -0.904 1.00 0.00 C ATOM 315 OH TYR A 23 4.114 2.083 -2.116 1.00 0.00 O ATOM 0 H TYR A 23 -1.055 2.098 1.589 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.082 3.843 3.746 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.130 3.246 3.547 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.368 1.682 3.331 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.485 1.706 0.538 1.00 0.00 H new ATOM 0 HD2 TYR A 23 4.063 3.283 2.233 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.622 1.451 -1.623 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.198 3.035 0.069 1.00 0.00 H new ATOM 0 HH TYR A 23 5.040 2.393 -2.037 1.00 0.00 H new ATOM 325 N CYS A 24 0.592 5.598 2.028 1.00 0.00 N ATOM 326 CA CYS A 24 0.639 6.698 1.072 1.00 0.00 C ATOM 327 C CYS A 24 2.051 6.897 0.534 1.00 0.00 C ATOM 328 O CYS A 24 3.025 6.853 1.288 1.00 0.00 O ATOM 329 CB CYS A 24 0.144 7.990 1.725 1.00 0.00 C ATOM 330 SG CYS A 24 -1.392 7.796 2.685 1.00 0.00 S ATOM 0 H CYS A 24 0.957 5.827 2.953 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.014 6.445 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.924 8.375 2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.017 8.738 0.949 1.00 0.00 H new ATOM 335 N ARG A 25 2.158 7.119 -0.773 1.00 0.00 N ATOM 336 CA ARG A 25 3.455 7.330 -1.405 1.00 0.00 C ATOM 337 C ARG A 25 4.026 8.697 -1.047 1.00 0.00 C ATOM 338 O ARG A 25 5.197 8.980 -1.302 1.00 0.00 O ATOM 339 CB ARG A 25 3.339 7.188 -2.919 1.00 0.00 C ATOM 340 CG ARG A 25 4.207 6.080 -3.494 1.00 0.00 C ATOM 341 CD ARG A 25 4.016 5.945 -4.997 1.00 0.00 C ATOM 342 NE ARG A 25 5.106 6.566 -5.746 1.00 0.00 N ATOM 343 CZ ARG A 25 5.124 7.847 -6.111 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.111 8.650 -5.806 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.159 8.328 -6.787 1.00 0.00 N ATOM 0 H ARG A 25 1.364 7.157 -1.413 1.00 0.00 H new ATOM 0 HA ARG A 25 4.138 6.568 -1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.298 6.995 -3.179 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.614 8.133 -3.386 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.255 6.287 -3.277 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.962 5.135 -3.009 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.951 4.889 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.071 6.405 -5.285 1.00 0.00 H new ATOM 0 HE ARG A 25 5.902 5.983 -6.005 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.311 8.287 -5.288 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.133 9.630 -6.090 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.940 7.717 -7.027 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.174 9.309 -7.067 1.00 0.00 H new ATOM 359 N PHE A 26 3.192 9.535 -0.450 1.00 0.00 N ATOM 360 CA PHE A 26 3.599 10.870 -0.045 1.00 0.00 C ATOM 361 C PHE A 26 2.882 11.259 1.246 1.00 0.00 C ATOM 362 O PHE A 26 2.475 10.392 2.019 1.00 0.00 O ATOM 363 CB PHE A 26 3.292 11.874 -1.162 1.00 0.00 C ATOM 364 CG PHE A 26 4.452 12.765 -1.506 1.00 0.00 C ATOM 365 CD1 PHE A 26 5.233 13.326 -0.508 1.00 0.00 C ATOM 366 CD2 PHE A 26 4.760 13.042 -2.828 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.300 14.146 -0.822 1.00 0.00 C ATOM 368 CE2 PHE A 26 5.826 13.861 -3.149 1.00 0.00 C ATOM 369 CZ PHE A 26 6.597 14.415 -2.145 1.00 0.00 C ATOM 0 H PHE A 26 2.221 9.310 -0.234 1.00 0.00 H new ATOM 0 HA PHE A 26 4.673 10.880 0.138 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.986 11.329 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.446 12.492 -0.861 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.005 13.120 0.527 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.160 12.613 -3.617 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.901 14.576 -0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.056 14.068 -4.184 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.430 15.057 -2.393 1.00 0.00 H new ATOM 379 N PHE A 27 2.720 12.557 1.476 1.00 0.00 N ATOM 380 CA PHE A 27 2.049 13.040 2.662 1.00 0.00 C ATOM 381 C PHE A 27 0.651 12.434 2.770 1.00 0.00 C ATOM 382 O PHE A 27 0.377 11.635 3.665 1.00 0.00 O ATOM 383 CB PHE A 27 1.963 14.569 2.632 1.00 0.00 C ATOM 384 CG PHE A 27 2.602 15.220 1.434 1.00 0.00 C ATOM 385 CD1 PHE A 27 1.879 15.412 0.267 1.00 0.00 C ATOM 386 CD2 PHE A 27 3.923 15.636 1.477 1.00 0.00 C ATOM 387 CE1 PHE A 27 2.464 16.008 -0.834 1.00 0.00 C ATOM 388 CE2 PHE A 27 4.512 16.234 0.379 1.00 0.00 C ATOM 389 CZ PHE A 27 3.782 16.420 -0.778 1.00 0.00 C ATOM 0 H PHE A 27 3.048 13.292 0.849 1.00 0.00 H new ATOM 0 HA PHE A 27 2.625 12.736 3.536 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.913 14.859 2.667 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.433 14.962 3.534 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.848 15.093 0.218 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.499 15.491 2.379 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.891 16.152 -1.738 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.542 16.555 0.426 1.00 0.00 H new ATOM 0 HZ PHE A 27 4.240 16.887 -1.638 1.00 0.00 H new ATOM 399 N ASN A 28 -0.222 12.816 1.846 1.00 0.00 N ATOM 400 CA ASN A 28 -1.589 12.309 1.826 1.00 0.00 C ATOM 401 C ASN A 28 -2.179 12.402 0.424 1.00 0.00 C ATOM 402 O ASN A 28 -2.889 13.356 0.105 1.00 0.00 O ATOM 403 CB ASN A 28 -2.460 13.088 2.813 1.00 0.00 C ATOM 404 CG ASN A 28 -2.293 14.588 2.674 1.00 0.00 C ATOM 405 OD1 ASN A 28 -1.381 15.179 3.251 1.00 0.00 O ATOM 406 ND2 ASN A 28 -3.177 15.213 1.904 1.00 0.00 N ATOM 0 H ASN A 28 -0.007 13.477 1.099 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.567 11.261 2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -3.506 12.826 2.655 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.207 12.790 3.830 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.115 16.223 1.773 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.918 14.683 1.444 1.00 0.00 H new ATOM 413 N ALA A 29 -1.881 11.415 -0.416 1.00 0.00 N ATOM 414 CA ALA A 29 -2.389 11.408 -1.783 1.00 0.00 C ATOM 415 C ALA A 29 -2.538 9.987 -2.323 1.00 0.00 C ATOM 416 O ALA A 29 -3.649 9.469 -2.432 1.00 0.00 O ATOM 417 CB ALA A 29 -1.473 12.219 -2.686 1.00 0.00 C ATOM 0 H ALA A 29 -1.295 10.616 -0.176 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.379 11.863 -1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -1.862 12.207 -3.704 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.426 13.247 -2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.473 11.785 -2.674 1.00 0.00 H new ATOM 423 N PHE A 30 -1.415 9.366 -2.664 1.00 0.00 N ATOM 424 CA PHE A 30 -1.426 8.008 -3.201 1.00 0.00 C ATOM 425 C PHE A 30 -1.453 6.974 -2.079 1.00 0.00 C ATOM 426 O PHE A 30 -0.467 6.277 -1.841 1.00 0.00 O ATOM 427 CB PHE A 30 -0.200 7.786 -4.088 1.00 0.00 C ATOM 428 CG PHE A 30 -0.420 8.164 -5.525 1.00 0.00 C ATOM 429 CD1 PHE A 30 -1.065 9.345 -5.852 1.00 0.00 C ATOM 430 CD2 PHE A 30 0.017 7.336 -6.547 1.00 0.00 C ATOM 431 CE1 PHE A 30 -1.269 9.696 -7.174 1.00 0.00 C ATOM 432 CE2 PHE A 30 -0.183 7.682 -7.870 1.00 0.00 C ATOM 433 CZ PHE A 30 -0.828 8.863 -8.183 1.00 0.00 C ATOM 0 H PHE A 30 -0.486 9.779 -2.579 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.330 7.886 -3.798 1.00 0.00 H new ATOM 0 HB2 PHE A 30 0.634 8.366 -3.692 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.089 6.736 -4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.413 9.999 -5.066 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.519 6.410 -6.307 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.772 10.620 -7.417 1.00 0.00 H new ATOM 0 HE2 PHE A 30 0.164 7.030 -8.658 1.00 0.00 H new ATOM 0 HZ PHE A 30 -0.987 9.134 -9.216 1.00 0.00 H new ATOM 443 N CYS A 31 -2.589 6.881 -1.392 1.00 0.00 N ATOM 444 CA CYS A 31 -2.744 5.935 -0.293 1.00 0.00 C ATOM 445 C CYS A 31 -3.479 4.674 -0.742 1.00 0.00 C ATOM 446 O CYS A 31 -4.698 4.684 -0.918 1.00 0.00 O ATOM 447 CB CYS A 31 -3.499 6.589 0.867 1.00 0.00 C ATOM 448 SG CYS A 31 -2.857 8.224 1.345 1.00 0.00 S ATOM 0 H CYS A 31 -3.415 7.450 -1.578 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.747 5.648 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.549 6.689 0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.458 5.927 1.732 1.00 0.00 H new ATOM 453 N TYR A 32 -2.731 3.586 -0.917 1.00 0.00 N ATOM 454 CA TYR A 32 -3.321 2.318 -1.336 1.00 0.00 C ATOM 455 C TYR A 32 -2.725 1.148 -0.559 1.00 0.00 C ATOM 456 O TYR A 32 -1.735 1.300 0.154 1.00 0.00 O ATOM 457 CB TYR A 32 -3.137 2.099 -2.842 1.00 0.00 C ATOM 458 CG TYR A 32 -1.804 2.569 -3.380 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.659 1.800 -3.221 1.00 0.00 C ATOM 460 CD2 TYR A 32 -1.695 3.780 -4.051 1.00 0.00 C ATOM 461 CE1 TYR A 32 0.560 2.227 -3.717 1.00 0.00 C ATOM 462 CE2 TYR A 32 -0.482 4.212 -4.552 1.00 0.00 C ATOM 463 CZ TYR A 32 0.642 3.433 -4.380 1.00 0.00 C ATOM 464 OH TYR A 32 1.853 3.860 -4.877 1.00 0.00 O ATOM 0 H TYR A 32 -1.721 3.557 -0.776 1.00 0.00 H new ATOM 0 HA TYR A 32 -4.388 2.366 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -3.249 1.037 -3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.934 2.619 -3.373 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.721 0.855 -2.703 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -2.573 4.394 -4.183 1.00 0.00 H new ATOM 0 HE1 TYR A 32 1.443 1.619 -3.585 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -0.415 5.154 -5.075 1.00 0.00 H new ATOM 0 HH TYR A 32 1.706 4.591 -5.513 1.00 0.00 H new ATOM 474 N CYS A 33 -3.347 -0.021 -0.699 1.00 0.00 N ATOM 475 CA CYS A 33 -2.897 -1.227 -0.009 1.00 0.00 C ATOM 476 C CYS A 33 -1.416 -1.506 -0.258 1.00 0.00 C ATOM 477 O CYS A 33 -0.901 -1.277 -1.353 1.00 0.00 O ATOM 478 CB CYS A 33 -3.742 -2.430 -0.450 1.00 0.00 C ATOM 479 SG CYS A 33 -3.022 -4.057 -0.036 1.00 0.00 S ATOM 0 H CYS A 33 -4.169 -0.158 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.026 -1.064 1.061 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.726 -2.355 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.891 -2.377 -1.528 1.00 0.00 H new ATOM 484 N ARG A 34 -0.748 -2.019 0.771 1.00 0.00 N ATOM 485 CA ARG A 34 0.667 -2.357 0.688 1.00 0.00 C ATOM 486 C ARG A 34 0.921 -3.698 1.376 1.00 0.00 C ATOM 487 O ARG A 34 0.748 -3.828 2.588 1.00 0.00 O ATOM 488 CB ARG A 34 1.518 -1.248 1.326 1.00 0.00 C ATOM 489 CG ARG A 34 2.907 -1.695 1.763 1.00 0.00 C ATOM 490 CD ARG A 34 3.712 -0.538 2.334 1.00 0.00 C ATOM 491 NE ARG A 34 4.905 -0.255 1.540 1.00 0.00 N ATOM 492 CZ ARG A 34 6.073 -0.877 1.705 1.00 0.00 C ATOM 493 NH1 ARG A 34 6.206 -1.824 2.624 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.108 -0.550 0.944 1.00 0.00 N ATOM 0 H ARG A 34 -1.170 -2.211 1.680 1.00 0.00 H new ATOM 0 HA ARG A 34 0.952 -2.444 -0.360 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.620 -0.430 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.988 -0.852 2.192 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.818 -2.482 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.437 -2.123 0.912 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.086 0.353 2.377 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.005 -0.771 3.358 1.00 0.00 H new ATOM 0 HE ARG A 34 4.841 0.461 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.412 -2.081 3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.102 -2.295 2.744 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.010 0.176 0.234 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.002 -1.024 1.068 1.00 0.00 H new ATOM 508 N LYS A 35 1.320 -4.696 0.589 1.00 0.00 N ATOM 509 CA LYS A 35 1.584 -6.032 1.118 1.00 0.00 C ATOM 510 C LYS A 35 2.996 -6.147 1.691 1.00 0.00 C ATOM 511 O LYS A 35 3.483 -7.251 1.938 1.00 0.00 O ATOM 512 CB LYS A 35 1.388 -7.085 0.024 1.00 0.00 C ATOM 513 CG LYS A 35 0.142 -6.865 -0.821 1.00 0.00 C ATOM 514 CD LYS A 35 0.443 -7.003 -2.304 1.00 0.00 C ATOM 515 CE LYS A 35 0.681 -8.454 -2.692 1.00 0.00 C ATOM 516 NZ LYS A 35 0.696 -8.642 -4.170 1.00 0.00 N ATOM 0 H LYS A 35 1.467 -4.604 -0.416 1.00 0.00 H new ATOM 0 HA LYS A 35 0.875 -6.207 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.262 -7.087 -0.627 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.333 -8.071 0.486 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.624 -7.586 -0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.263 -5.873 -0.622 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.388 -6.602 -2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.322 -6.409 -2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.630 -8.790 -2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.098 -9.078 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.187 -9.515 -4.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.232 -7.832 -4.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.679 -8.710 -4.501 1.00 0.00 H new ATOM 530 N LEU A 36 3.653 -5.010 1.903 1.00 0.00 N ATOM 531 CA LEU A 36 5.000 -5.000 2.445 1.00 0.00 C ATOM 532 C LEU A 36 5.967 -5.725 1.526 1.00 0.00 C ATOM 533 O LEU A 36 5.903 -6.945 1.368 1.00 0.00 O ATOM 534 CB LEU A 36 5.017 -5.620 3.837 1.00 0.00 C ATOM 535 CG LEU A 36 4.622 -4.650 4.947 1.00 0.00 C ATOM 536 CD1 LEU A 36 3.188 -4.897 5.389 1.00 0.00 C ATOM 537 CD2 LEU A 36 5.576 -4.762 6.127 1.00 0.00 C ATOM 0 H LEU A 36 3.270 -4.085 1.706 1.00 0.00 H new ATOM 0 HA LEU A 36 5.326 -3.963 2.521 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.338 -6.473 3.853 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.016 -6.004 4.041 1.00 0.00 H new ATOM 0 HG LEU A 36 4.688 -3.636 4.553 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.925 -4.196 6.181 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.517 -4.756 4.542 1.00 0.00 H new ATOM 0 HD13 LEU A 36 3.093 -5.917 5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.275 -4.061 6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 36 5.549 -5.778 6.522 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.589 -4.527 5.800 1.00 0.00 H new ATOM 549 N GLY A 37 6.859 -4.958 0.923 1.00 0.00 N ATOM 550 CA GLY A 37 7.839 -5.524 0.016 1.00 0.00 C ATOM 551 C GLY A 37 9.024 -6.133 0.742 1.00 0.00 C ATOM 552 O GLY A 37 10.172 -5.786 0.466 1.00 0.00 O ATOM 0 H GLY A 37 6.924 -3.947 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.362 -6.288 -0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.193 -4.747 -0.661 1.00 0.00 H new ATOM 556 N THR A 38 8.747 -7.046 1.667 1.00 0.00 N ATOM 557 CA THR A 38 9.800 -7.704 2.427 1.00 0.00 C ATOM 558 C THR A 38 10.268 -8.966 1.709 1.00 0.00 C ATOM 559 O THR A 38 9.939 -10.081 2.113 1.00 0.00 O ATOM 560 CB THR A 38 9.309 -8.052 3.833 1.00 0.00 C ATOM 561 OG1 THR A 38 8.094 -8.779 3.776 1.00 0.00 O ATOM 562 CG2 THR A 38 9.076 -6.835 4.702 1.00 0.00 C ATOM 0 H THR A 38 7.802 -7.346 1.907 1.00 0.00 H new ATOM 0 HA THR A 38 10.641 -7.016 2.511 1.00 0.00 H new ATOM 0 HB THR A 38 10.105 -8.650 4.277 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.872 -9.116 4.669 1.00 0.00 H new ATOM 0 HG21 THR A 38 8.729 -7.151 5.686 1.00 0.00 H new ATOM 0 HG22 THR A 38 10.008 -6.279 4.807 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.323 -6.197 4.240 1.00 0.00 H new ATOM 570 N ALA A 39 11.037 -8.780 0.640 1.00 0.00 N ATOM 571 CA ALA A 39 11.550 -9.902 -0.137 1.00 0.00 C ATOM 572 C ALA A 39 12.451 -10.798 0.707 1.00 0.00 C ATOM 573 O ALA A 39 12.702 -11.951 0.353 1.00 0.00 O ATOM 574 CB ALA A 39 12.300 -9.397 -1.362 1.00 0.00 C ATOM 0 H ALA A 39 11.318 -7.863 0.293 1.00 0.00 H new ATOM 0 HA ALA A 39 10.699 -10.500 -0.465 1.00 0.00 H new ATOM 0 HB1 ALA A 39 12.678 -10.245 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 39 11.625 -8.811 -1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.135 -8.772 -1.045 1.00 0.00 H new ATOM 580 N MET A 40 12.931 -10.264 1.821 1.00 0.00 N ATOM 581 CA MET A 40 13.801 -11.017 2.717 1.00 0.00 C ATOM 582 C MET A 40 12.977 -11.865 3.681 1.00 0.00 C ATOM 583 O MET A 40 13.393 -12.955 4.075 1.00 0.00 O ATOM 584 CB MET A 40 14.708 -10.065 3.500 1.00 0.00 C ATOM 585 CG MET A 40 16.151 -10.537 3.591 1.00 0.00 C ATOM 586 SD MET A 40 17.310 -9.178 3.833 1.00 0.00 S ATOM 587 CE MET A 40 18.267 -9.275 2.322 1.00 0.00 C ATOM 0 H MET A 40 12.733 -9.311 2.127 1.00 0.00 H new ATOM 0 HA MET A 40 14.421 -11.681 2.114 1.00 0.00 H new ATOM 0 HB2 MET A 40 14.685 -9.083 3.027 1.00 0.00 H new ATOM 0 HB3 MET A 40 14.310 -9.943 4.507 1.00 0.00 H new ATOM 0 HG2 MET A 40 16.247 -11.243 4.416 1.00 0.00 H new ATOM 0 HG3 MET A 40 16.412 -11.074 2.679 1.00 0.00 H new ATOM 0 HE1 MET A 40 19.028 -8.495 2.323 1.00 0.00 H new ATOM 0 HE2 MET A 40 18.748 -10.251 2.258 1.00 0.00 H new ATOM 0 HE3 MET A 40 17.608 -9.138 1.465 1.00 0.00 H new ATOM 597 N ASN A 41 11.806 -11.356 4.055 1.00 0.00 N ATOM 598 CA ASN A 41 10.923 -12.067 4.972 1.00 0.00 C ATOM 599 C ASN A 41 9.459 -11.715 4.707 1.00 0.00 C ATOM 600 O ASN A 41 8.803 -11.086 5.537 1.00 0.00 O ATOM 601 CB ASN A 41 11.287 -11.735 6.421 1.00 0.00 C ATOM 602 CG ASN A 41 12.285 -12.715 7.006 1.00 0.00 C ATOM 603 OD1 ASN A 41 11.907 -13.756 7.545 1.00 0.00 O ATOM 604 ND2 ASN A 41 13.567 -12.388 6.902 1.00 0.00 N ATOM 0 H ASN A 41 11.448 -10.455 3.737 1.00 0.00 H new ATOM 0 HA ASN A 41 11.054 -13.136 4.807 1.00 0.00 H new ATOM 0 HB2 ASN A 41 11.701 -10.728 6.467 1.00 0.00 H new ATOM 0 HB3 ASN A 41 10.382 -11.735 7.029 1.00 0.00 H new ATOM 0 HD21 ASN A 41 14.284 -13.009 7.277 1.00 0.00 H new ATOM 0 HD22 ASN A 41 13.835 -11.515 6.447 1.00 0.00 H new ATOM 611 N PRO A 42 8.925 -12.121 3.541 1.00 0.00 N ATOM 612 CA PRO A 42 7.531 -11.846 3.177 1.00 0.00 C ATOM 613 C PRO A 42 6.551 -12.702 3.972 1.00 0.00 C ATOM 614 O PRO A 42 6.948 -13.661 4.634 1.00 0.00 O ATOM 615 CB PRO A 42 7.478 -12.206 1.692 1.00 0.00 C ATOM 616 CG PRO A 42 8.543 -13.233 1.516 1.00 0.00 C ATOM 617 CD PRO A 42 9.632 -12.878 2.493 1.00 0.00 C ATOM 0 HA PRO A 42 7.245 -10.816 3.388 1.00 0.00 H new ATOM 0 HB2 PRO A 42 6.500 -12.598 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.662 -11.333 1.066 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.156 -14.233 1.711 1.00 0.00 H new ATOM 0 HG3 PRO A 42 8.921 -13.231 0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 42 10.113 -13.768 2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 42 10.412 -12.279 2.023 1.00 0.00 H new ATOM 625 N CYS A 43 5.269 -12.354 3.905 1.00 0.00 N ATOM 626 CA CYS A 43 4.243 -13.072 4.604 1.00 0.00 C ATOM 627 C CYS A 43 3.807 -14.297 3.815 1.00 0.00 C ATOM 628 O CYS A 43 4.606 -15.187 3.523 1.00 0.00 O ATOM 629 CB CYS A 43 3.066 -12.134 4.822 1.00 0.00 C ATOM 630 SG CYS A 43 3.500 -10.539 5.586 1.00 0.00 S ATOM 0 H CYS A 43 4.926 -11.563 3.360 1.00 0.00 H new ATOM 0 HA CYS A 43 4.627 -13.419 5.563 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.587 -11.944 3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.330 -12.635 5.451 1.00 0.00 H new ATOM 635 N SER A 44 2.535 -14.325 3.481 1.00 0.00 N ATOM 636 CA SER A 44 1.959 -15.424 2.730 1.00 0.00 C ATOM 637 C SER A 44 2.169 -15.235 1.230 1.00 0.00 C ATOM 638 O SER A 44 1.211 -15.069 0.475 1.00 0.00 O ATOM 639 CB SER A 44 0.467 -15.558 3.040 1.00 0.00 C ATOM 640 OG SER A 44 -0.085 -14.315 3.441 1.00 0.00 O ATOM 0 H SER A 44 1.871 -13.589 3.721 1.00 0.00 H new ATOM 0 HA SER A 44 2.467 -16.340 3.032 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.059 -15.926 2.159 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.321 -16.296 3.829 1.00 0.00 H new ATOM 0 HG SER A 44 -0.031 -13.678 2.698 1.00 0.00 H new ATOM 646 N ARG A 45 3.427 -15.259 0.805 1.00 0.00 N ATOM 647 CA ARG A 45 3.758 -15.090 -0.606 1.00 0.00 C ATOM 648 C ARG A 45 5.095 -15.749 -0.934 1.00 0.00 C ATOM 649 O ARG A 45 6.154 -15.248 -0.558 1.00 0.00 O ATOM 650 CB ARG A 45 3.804 -13.604 -0.965 1.00 0.00 C ATOM 651 CG ARG A 45 2.581 -13.127 -1.734 1.00 0.00 C ATOM 652 CD ARG A 45 1.803 -12.078 -0.956 1.00 0.00 C ATOM 653 NE ARG A 45 0.647 -12.650 -0.270 1.00 0.00 N ATOM 654 CZ ARG A 45 -0.364 -11.928 0.208 1.00 0.00 C ATOM 655 NH1 ARG A 45 -0.366 -10.607 0.077 1.00 0.00 N ATOM 656 NH2 ARG A 45 -1.376 -12.528 0.820 1.00 0.00 N ATOM 0 H ARG A 45 4.233 -15.393 1.415 1.00 0.00 H new ATOM 0 HA ARG A 45 2.981 -15.575 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.898 -13.020 -0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 45 4.696 -13.410 -1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 45 2.893 -12.713 -2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.932 -13.976 -1.949 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.461 -11.606 -0.226 1.00 0.00 H new ATOM 0 HD3 ARG A 45 1.469 -11.295 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 45 0.613 -13.662 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.410 -10.140 -0.392 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.144 -10.059 0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -1.380 -13.543 0.924 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -2.151 -11.975 1.186 1.00 0.00 H new ATOM 670 N THR A 46 5.035 -16.875 -1.636 1.00 0.00 N ATOM 671 CA THR A 46 6.238 -17.606 -2.016 1.00 0.00 C ATOM 672 C THR A 46 6.481 -17.509 -3.519 1.00 0.00 C ATOM 673 O THR A 46 7.318 -18.280 -4.034 1.00 0.00 O ATOM 674 CB THR A 46 6.121 -19.074 -1.602 1.00 0.00 C ATOM 675 OG1 THR A 46 5.619 -19.182 -0.281 1.00 0.00 O ATOM 676 CG2 THR A 46 7.437 -19.819 -1.656 1.00 0.00 C ATOM 677 OXT THR A 46 5.834 -16.660 -4.169 1.00 0.00 O ATOM 0 H THR A 46 4.165 -17.302 -1.954 1.00 0.00 H new ATOM 0 HA THR A 46 7.085 -17.156 -1.498 1.00 0.00 H new ATOM 0 HB THR A 46 5.439 -19.525 -2.323 1.00 0.00 H new ATOM 0 HG1 THR A 46 5.549 -20.128 -0.034 1.00 0.00 H new ATOM 0 HG21 THR A 46 7.282 -20.854 -1.350 1.00 0.00 H new ATOM 0 HG22 THR A 46 7.827 -19.796 -2.674 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.151 -19.345 -0.983 1.00 0.00 H new TER 685 THR A 46