USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 6 LYS NZ :NH3+ -133:sc= 0.104 (180deg=-0.265) USER MOD Set 1.2: A 39 LYS NZ :NH3+ -169:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 149:sc= 0.00187 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.201 K(o=-0.2,f=-2.6!) USER MOD Single : A 14 HIS : no HD1:sc= -2.02 X(o=-2,f=-1.6) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= -1.03 USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= -1.07 (180deg=-1.34) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.300 -3.915 15.522 1.00 1.00 N ATOM 2 CA GLU A 1 -7.031 -3.184 15.277 1.00 1.00 C ATOM 3 C GLU A 1 -7.123 -2.313 14.030 1.00 1.00 C ATOM 4 O GLU A 1 -7.673 -2.728 13.010 1.00 1.00 O ATOM 5 CB GLU A 1 -5.903 -4.204 15.124 1.00 1.00 C ATOM 6 CG GLU A 1 -5.422 -4.788 16.438 1.00 1.00 C ATOM 7 CD GLU A 1 -5.063 -3.722 17.455 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.004 -3.082 17.296 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.843 -3.528 18.411 1.00 1.00 O ATOM 0 H1 GLU A 1 -8.093 -4.824 15.982 1.00 1.00 H new ATOM 0 H2 GLU A 1 -8.915 -3.346 16.139 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.782 -4.087 14.617 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.832 -2.525 16.122 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -6.244 -5.015 14.480 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -5.062 -3.728 14.619 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -6.199 -5.432 16.851 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.551 -5.417 16.254 1.00 1.00 H new ATOM 18 N ASP A 2 -6.583 -1.107 14.117 1.00 1.00 N ATOM 19 CA ASP A 2 -6.604 -0.176 12.998 1.00 1.00 C ATOM 20 C ASP A 2 -5.880 -0.762 11.791 1.00 1.00 C ATOM 21 O ASP A 2 -4.688 -1.062 11.854 1.00 1.00 O ATOM 22 CB ASP A 2 -5.955 1.148 13.400 1.00 1.00 C ATOM 23 CG ASP A 2 -4.530 0.967 13.885 1.00 1.00 C ATOM 24 OD1 ASP A 2 -4.288 0.038 14.685 1.00 1.00 O ATOM 25 OD2 ASP A 2 -3.655 1.753 13.469 1.00 1.00 O ATOM 0 H ASP A 2 -6.123 -0.749 14.954 1.00 1.00 H new ATOM 0 HA ASP A 2 -7.644 0.003 12.725 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -5.963 1.827 12.548 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.547 1.616 14.186 1.00 1.00 H new ATOM 30 N CYS A 3 -6.610 -0.926 10.690 1.00 1.00 N ATOM 31 CA CYS A 3 -6.036 -1.474 9.471 1.00 1.00 C ATOM 32 C CYS A 3 -4.889 -0.610 8.963 1.00 1.00 C ATOM 33 O CYS A 3 -4.584 0.431 9.539 1.00 1.00 O ATOM 34 CB CYS A 3 -7.111 -1.613 8.393 1.00 1.00 C ATOM 35 SG CYS A 3 -7.610 -3.334 8.060 1.00 1.00 S ATOM 0 H CYS A 3 -7.599 -0.686 10.620 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.637 -2.461 9.703 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -7.990 -1.043 8.695 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.744 -1.167 7.469 1.00 1.00 H new ATOM 40 N ILE A 4 -4.263 -1.047 7.879 1.00 1.00 N ATOM 41 CA ILE A 4 -3.147 -0.318 7.288 1.00 1.00 C ATOM 42 C ILE A 4 -3.631 0.976 6.637 1.00 1.00 C ATOM 43 O ILE A 4 -4.745 1.038 6.114 1.00 1.00 O ATOM 44 CB ILE A 4 -2.381 -1.137 6.221 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.671 -2.637 6.347 1.00 1.00 C ATOM 46 CG2 ILE A 4 -0.886 -0.881 6.335 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.430 -3.190 7.736 1.00 1.00 C ATOM 0 H ILE A 4 -4.510 -1.907 7.388 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.465 -0.107 8.112 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.727 -0.811 5.240 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.708 -2.822 6.067 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.047 -3.179 5.637 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -0.359 -1.463 5.579 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -0.686 0.179 6.182 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.541 -1.176 7.326 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.656 -4.256 7.747 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -1.387 -3.038 8.012 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -3.073 -2.675 8.449 1.00 1.00 H new ATOM 59 N PRO A 5 -2.793 2.030 6.648 1.00 1.00 N ATOM 60 CA PRO A 5 -3.137 3.312 6.046 1.00 1.00 C ATOM 61 C PRO A 5 -2.944 3.288 4.536 1.00 1.00 C ATOM 62 O PRO A 5 -1.838 3.057 4.045 1.00 1.00 O ATOM 63 CB PRO A 5 -2.156 4.302 6.696 1.00 1.00 C ATOM 64 CG PRO A 5 -1.269 3.499 7.597 1.00 1.00 C ATOM 65 CD PRO A 5 -1.450 2.055 7.228 1.00 1.00 C ATOM 0 HA PRO A 5 -4.182 3.575 6.209 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.570 4.820 5.937 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.693 5.065 7.260 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -0.228 3.799 7.478 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -1.531 3.665 8.642 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -0.696 1.723 6.514 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -1.374 1.403 8.098 1.00 1.00 H new ATOM 73 N LYS A 6 -4.023 3.519 3.797 1.00 1.00 N ATOM 74 CA LYS A 6 -3.958 3.515 2.341 1.00 1.00 C ATOM 75 C LYS A 6 -2.982 4.573 1.834 1.00 1.00 C ATOM 76 O LYS A 6 -2.855 5.649 2.420 1.00 1.00 O ATOM 77 CB LYS A 6 -5.350 3.740 1.740 1.00 1.00 C ATOM 78 CG LYS A 6 -5.776 5.197 1.691 1.00 1.00 C ATOM 79 CD LYS A 6 -7.253 5.340 1.354 1.00 1.00 C ATOM 80 CE LYS A 6 -7.464 6.203 0.127 1.00 1.00 C ATOM 81 NZ LYS A 6 -7.681 5.382 -1.095 1.00 1.00 N ATOM 0 H LYS A 6 -4.949 3.710 4.180 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.595 2.538 2.023 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.368 3.333 0.729 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -6.081 3.178 2.322 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.575 5.668 2.653 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -5.180 5.726 0.947 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -7.685 4.354 1.185 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.780 5.777 2.202 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -8.323 6.855 0.284 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -6.597 6.848 -0.017 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -7.087 5.745 -1.867 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -7.427 4.393 -0.898 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -8.681 5.433 -1.375 1.00 1.00 H new ATOM 95 N TRP A 7 -2.299 4.258 0.742 1.00 1.00 N ATOM 96 CA TRP A 7 -1.334 5.177 0.152 1.00 1.00 C ATOM 97 C TRP A 7 -0.222 5.522 1.131 1.00 1.00 C ATOM 98 O TRP A 7 0.099 6.694 1.331 1.00 1.00 O ATOM 99 CB TRP A 7 -2.042 6.454 -0.309 1.00 1.00 C ATOM 100 CG TRP A 7 -3.106 6.208 -1.332 1.00 1.00 C ATOM 101 CD1 TRP A 7 -4.116 5.288 -1.263 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.269 6.887 -2.584 1.00 1.00 C ATOM 103 NE1 TRP A 7 -4.895 5.357 -2.392 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.396 6.330 -3.219 1.00 1.00 C ATOM 105 CE3 TRP A 7 -2.571 7.914 -3.227 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -4.839 6.767 -4.464 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -3.013 8.344 -4.465 1.00 1.00 C ATOM 108 CH2 TRP A 7 -4.137 7.772 -5.072 1.00 1.00 C ATOM 0 H TRP A 7 -2.395 3.372 0.246 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.881 4.682 -0.707 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -2.487 6.946 0.556 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -1.303 7.141 -0.722 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -4.277 4.607 -0.441 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -5.712 4.778 -2.584 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -1.704 8.363 -2.766 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -5.707 6.328 -4.934 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -2.481 9.135 -4.972 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -4.457 8.131 -6.039 1.00 1.00 H new ATOM 119 N LYS A 8 0.358 4.495 1.742 1.00 1.00 N ATOM 120 CA LYS A 8 1.440 4.692 2.701 1.00 1.00 C ATOM 121 C LYS A 8 2.497 3.600 2.560 1.00 1.00 C ATOM 122 O LYS A 8 2.263 2.577 1.918 1.00 1.00 O ATOM 123 CB LYS A 8 0.894 4.708 4.129 1.00 1.00 C ATOM 124 CG LYS A 8 0.251 6.028 4.521 1.00 1.00 C ATOM 125 CD LYS A 8 1.197 7.197 4.303 1.00 1.00 C ATOM 126 CE LYS A 8 1.136 8.188 5.457 1.00 1.00 C ATOM 127 NZ LYS A 8 2.272 8.004 6.403 1.00 1.00 N ATOM 0 H LYS A 8 0.098 3.520 1.591 1.00 1.00 H new ATOM 0 HA LYS A 8 1.905 5.655 2.490 1.00 1.00 H new ATOM 0 HB2 LYS A 8 0.160 3.910 4.237 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.707 4.490 4.822 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -0.656 6.179 3.936 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -0.048 5.991 5.569 1.00 1.00 H new ATOM 0 HD2 LYS A 8 2.216 6.826 4.194 1.00 1.00 H new ATOM 0 HD3 LYS A 8 0.942 7.704 3.373 1.00 1.00 H new ATOM 0 HE2 LYS A 8 1.151 9.205 5.064 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.194 8.066 5.992 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 2.196 8.696 7.175 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 2.244 7.042 6.797 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 3.170 8.145 5.898 1.00 1.00 H new ATOM 141 N GLY A 9 3.659 3.831 3.166 1.00 1.00 N ATOM 142 CA GLY A 9 4.747 2.868 3.104 1.00 1.00 C ATOM 143 C GLY A 9 4.290 1.437 3.308 1.00 1.00 C ATOM 144 O GLY A 9 3.363 1.175 4.076 1.00 1.00 O ATOM 0 H GLY A 9 3.868 4.673 3.702 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.242 2.950 2.136 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.488 3.118 3.863 1.00 1.00 H new ATOM 148 N CYS A 10 4.943 0.510 2.617 1.00 1.00 N ATOM 149 CA CYS A 10 4.606 -0.900 2.719 1.00 1.00 C ATOM 150 C CYS A 10 5.502 -1.616 3.732 1.00 1.00 C ATOM 151 O CYS A 10 5.372 -2.824 3.934 1.00 1.00 O ATOM 152 CB CYS A 10 4.733 -1.571 1.350 1.00 1.00 C ATOM 153 SG CYS A 10 3.286 -2.571 0.873 1.00 1.00 S ATOM 0 H CYS A 10 5.712 0.713 1.978 1.00 1.00 H new ATOM 0 HA CYS A 10 3.575 -0.973 3.066 1.00 1.00 H new ATOM 0 HB2 CYS A 10 4.895 -0.802 0.594 1.00 1.00 H new ATOM 0 HB3 CYS A 10 5.617 -2.208 1.351 1.00 1.00 H new ATOM 158 N VAL A 11 6.412 -0.871 4.359 1.00 1.00 N ATOM 159 CA VAL A 11 7.328 -1.442 5.343 1.00 1.00 C ATOM 160 C VAL A 11 6.577 -2.198 6.436 1.00 1.00 C ATOM 161 O VAL A 11 6.270 -1.645 7.493 1.00 1.00 O ATOM 162 CB VAL A 11 8.198 -0.360 5.997 1.00 1.00 C ATOM 163 CG1 VAL A 11 9.274 -0.983 6.871 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.818 0.540 4.937 1.00 1.00 C ATOM 0 H VAL A 11 6.534 0.130 4.202 1.00 1.00 H new ATOM 0 HA VAL A 11 7.968 -2.138 4.800 1.00 1.00 H new ATOM 0 HB VAL A 11 7.559 0.251 6.635 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.877 -0.195 7.323 1.00 1.00 H new ATOM 0 HG12 VAL A 11 8.806 -1.577 7.656 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.912 -1.624 6.262 1.00 1.00 H new ATOM 0 HG21 VAL A 11 9.431 1.301 5.419 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.439 -0.058 4.270 1.00 1.00 H new ATOM 0 HG23 VAL A 11 8.028 1.022 4.361 1.00 1.00 H new ATOM 174 N ASN A 12 6.288 -3.470 6.173 1.00 1.00 N ATOM 175 CA ASN A 12 5.577 -4.316 7.127 1.00 1.00 C ATOM 176 C ASN A 12 5.287 -5.684 6.513 1.00 1.00 C ATOM 177 O ASN A 12 4.186 -5.937 6.029 1.00 1.00 O ATOM 178 CB ASN A 12 4.268 -3.652 7.567 1.00 1.00 C ATOM 179 CG ASN A 12 4.064 -3.715 9.068 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.861 -4.315 9.790 1.00 1.00 O ATOM 181 ND2 ASN A 12 2.992 -3.096 9.550 1.00 1.00 N ATOM 0 H ASN A 12 6.537 -3.939 5.302 1.00 1.00 H new ATOM 0 HA ASN A 12 6.212 -4.449 8.003 1.00 1.00 H new ATOM 0 HB2 ASN A 12 4.267 -2.610 7.246 1.00 1.00 H new ATOM 0 HB3 ASN A 12 3.431 -4.140 7.068 1.00 1.00 H new ATOM 0 HD21 ASN A 12 2.805 -3.107 10.553 1.00 1.00 H new ATOM 0 HD22 ASN A 12 2.356 -2.610 8.918 1.00 1.00 H new ATOM 188 N ARG A 13 6.285 -6.560 6.530 1.00 1.00 N ATOM 189 CA ARG A 13 6.136 -7.900 5.968 1.00 1.00 C ATOM 190 C ARG A 13 6.001 -7.849 4.444 1.00 1.00 C ATOM 191 O ARG A 13 5.672 -8.852 3.809 1.00 1.00 O ATOM 192 CB ARG A 13 4.919 -8.599 6.571 1.00 1.00 C ATOM 193 CG ARG A 13 4.824 -8.456 8.080 1.00 1.00 C ATOM 194 CD ARG A 13 6.031 -9.054 8.776 1.00 1.00 C ATOM 195 NE ARG A 13 5.686 -9.719 9.984 1.00 1.00 N ATOM 196 CZ ARG A 13 6.089 -9.343 11.175 1.00 1.00 C ATOM 197 NH1 ARG A 13 6.653 -8.160 11.387 1.00 1.00 N ATOM 198 NH2 ARG A 13 5.901 -10.176 12.148 1.00 1.00 N ATOM 0 H ARG A 13 7.205 -6.368 6.926 1.00 1.00 H new ATOM 0 HA ARG A 13 7.034 -8.466 6.216 1.00 1.00 H new ATOM 0 HB2 ARG A 13 4.015 -8.192 6.118 1.00 1.00 H new ATOM 0 HB3 ARG A 13 4.955 -9.658 6.316 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.739 -7.401 8.341 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.918 -8.947 8.436 1.00 1.00 H new ATOM 0 HD2 ARG A 13 6.522 -9.758 8.104 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.751 -8.264 8.992 1.00 1.00 H new ATOM 0 HE ARG A 13 5.086 -10.542 9.921 1.00 1.00 H new ATOM 0 HH11 ARG A 13 6.785 -7.511 10.611 1.00 1.00 H new ATOM 0 HH12 ARG A 13 6.955 -7.900 12.326 1.00 1.00 H new ATOM 0 HH21 ARG A 13 5.457 -11.077 11.969 1.00 1.00 H new ATOM 0 HH22 ARG A 13 6.196 -9.931 13.093 1.00 1.00 H new ATOM 212 N HIS A 14 6.254 -6.676 3.859 1.00 1.00 N ATOM 213 CA HIS A 14 6.160 -6.496 2.412 1.00 1.00 C ATOM 214 C HIS A 14 4.879 -7.115 1.854 1.00 1.00 C ATOM 215 O HIS A 14 4.917 -8.138 1.170 1.00 1.00 O ATOM 216 CB HIS A 14 7.386 -7.103 1.724 1.00 1.00 C ATOM 217 CG HIS A 14 8.362 -6.083 1.225 1.00 1.00 C ATOM 218 ND1 HIS A 14 8.377 -4.773 1.654 1.00 1.00 N ATOM 219 CD2 HIS A 14 9.370 -6.188 0.324 1.00 1.00 C ATOM 220 CE1 HIS A 14 9.347 -4.118 1.040 1.00 1.00 C ATOM 221 NE2 HIS A 14 9.965 -4.953 0.228 1.00 1.00 N ATOM 0 H HIS A 14 6.526 -5.835 4.369 1.00 1.00 H new ATOM 0 HA HIS A 14 6.129 -5.426 2.208 1.00 1.00 H new ATOM 0 HB2 HIS A 14 7.893 -7.767 2.424 1.00 1.00 H new ATOM 0 HB3 HIS A 14 7.055 -7.717 0.886 1.00 1.00 H new ATOM 0 HD2 HIS A 14 9.653 -7.078 -0.218 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.592 -3.075 1.180 1.00 1.00 H new ATOM 0 HE2 HIS A 14 10.755 -4.720 -0.373 1.00 1.00 H new ATOM 230 N GLY A 15 3.745 -6.487 2.150 1.00 1.00 N ATOM 231 CA GLY A 15 2.472 -6.992 1.667 1.00 1.00 C ATOM 232 C GLY A 15 1.477 -7.254 2.781 1.00 1.00 C ATOM 233 O GLY A 15 0.761 -8.255 2.762 1.00 1.00 O ATOM 0 H GLY A 15 3.685 -5.639 2.714 1.00 1.00 H new ATOM 0 HA2 GLY A 15 2.045 -6.274 0.967 1.00 1.00 H new ATOM 0 HA3 GLY A 15 2.640 -7.916 1.113 1.00 1.00 H new ATOM 237 N ASP A 16 1.435 -6.353 3.755 1.00 1.00 N ATOM 238 CA ASP A 16 0.520 -6.492 4.881 1.00 1.00 C ATOM 239 C ASP A 16 -0.704 -5.610 4.698 1.00 1.00 C ATOM 240 O ASP A 16 -1.371 -5.260 5.671 1.00 1.00 O ATOM 241 CB ASP A 16 1.234 -6.124 6.181 1.00 1.00 C ATOM 242 CG ASP A 16 1.750 -7.339 6.926 1.00 1.00 C ATOM 243 OD1 ASP A 16 1.778 -8.436 6.327 1.00 1.00 O ATOM 244 OD2 ASP A 16 2.127 -7.197 8.109 1.00 1.00 O ATOM 0 H ASP A 16 2.023 -5.520 3.788 1.00 1.00 H new ATOM 0 HA ASP A 16 0.192 -7.530 4.929 1.00 1.00 H new ATOM 0 HB2 ASP A 16 2.068 -5.458 5.958 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.549 -5.572 6.824 1.00 1.00 H new ATOM 249 N CYS A 17 -1.004 -5.256 3.449 1.00 1.00 N ATOM 250 CA CYS A 17 -2.159 -4.414 3.147 1.00 1.00 C ATOM 251 C CYS A 17 -3.405 -4.914 3.880 1.00 1.00 C ATOM 252 O CYS A 17 -3.523 -6.102 4.176 1.00 1.00 O ATOM 253 CB CYS A 17 -2.413 -4.382 1.636 1.00 1.00 C ATOM 254 SG CYS A 17 -0.937 -4.009 0.627 1.00 1.00 S ATOM 0 H CYS A 17 -0.464 -5.539 2.632 1.00 1.00 H new ATOM 0 HA CYS A 17 -1.942 -3.403 3.491 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.814 -5.347 1.327 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.180 -3.636 1.425 1.00 1.00 H new ATOM 259 N CYS A 18 -4.323 -3.999 4.177 1.00 1.00 N ATOM 260 CA CYS A 18 -5.550 -4.351 4.889 1.00 1.00 C ATOM 261 C CYS A 18 -6.458 -5.230 4.024 1.00 1.00 C ATOM 262 O CYS A 18 -6.266 -6.445 3.957 1.00 1.00 O ATOM 263 CB CYS A 18 -6.276 -3.084 5.343 1.00 1.00 C ATOM 264 SG CYS A 18 -7.932 -3.371 6.057 1.00 1.00 S ATOM 0 H CYS A 18 -4.242 -3.011 3.937 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.283 -4.931 5.773 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -5.660 -2.573 6.083 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.374 -2.412 4.490 1.00 1.00 H new ATOM 269 N GLU A 19 -7.444 -4.624 3.362 1.00 1.00 N ATOM 270 CA GLU A 19 -8.359 -5.377 2.511 1.00 1.00 C ATOM 271 C GLU A 19 -7.595 -6.023 1.356 1.00 1.00 C ATOM 272 O GLU A 19 -6.399 -6.288 1.471 1.00 1.00 O ATOM 273 CB GLU A 19 -9.491 -4.469 2.006 1.00 1.00 C ATOM 274 CG GLU A 19 -9.020 -3.126 1.476 1.00 1.00 C ATOM 275 CD GLU A 19 -9.294 -2.953 -0.005 1.00 1.00 C ATOM 276 OE1 GLU A 19 -9.140 -3.939 -0.753 1.00 1.00 O ATOM 277 OE2 GLU A 19 -9.661 -1.832 -0.408 1.00 1.00 O ATOM 0 H GLU A 19 -7.627 -3.621 3.399 1.00 1.00 H new ATOM 0 HA GLU A 19 -8.815 -6.176 3.096 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -10.034 -4.989 1.217 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -10.196 -4.299 2.820 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -9.516 -2.328 2.029 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -7.950 -3.023 1.658 1.00 1.00 H new ATOM 284 N GLY A 20 -8.283 -6.295 0.250 1.00 1.00 N ATOM 285 CA GLY A 20 -7.642 -6.929 -0.879 1.00 1.00 C ATOM 286 C GLY A 20 -6.694 -6.022 -1.654 1.00 1.00 C ATOM 287 O GLY A 20 -6.533 -6.187 -2.864 1.00 1.00 O ATOM 0 H GLY A 20 -9.273 -6.086 0.120 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.087 -7.798 -0.526 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.411 -7.297 -1.559 1.00 1.00 H new ATOM 291 N LEU A 21 -6.054 -5.075 -0.974 1.00 1.00 N ATOM 292 CA LEU A 21 -5.123 -4.174 -1.620 1.00 1.00 C ATOM 293 C LEU A 21 -3.783 -4.865 -1.856 1.00 1.00 C ATOM 294 O LEU A 21 -3.367 -5.713 -1.065 1.00 1.00 O ATOM 295 CB LEU A 21 -4.918 -2.916 -0.777 1.00 1.00 C ATOM 296 CG LEU A 21 -5.990 -2.616 0.271 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.474 -2.929 1.668 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.446 -1.165 0.182 1.00 1.00 C ATOM 0 H LEU A 21 -6.168 -4.917 0.027 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.545 -3.886 -2.583 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.957 -2.999 -0.269 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.850 -2.061 -1.450 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.850 -3.255 0.069 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.251 -2.709 2.400 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.206 -3.984 1.729 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.595 -2.319 1.877 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -7.209 -0.976 0.938 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.595 -0.505 0.352 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.861 -0.974 -0.808 1.00 1.00 H new ATOM 310 N GLU A 22 -3.113 -4.500 -2.943 1.00 1.00 N ATOM 311 CA GLU A 22 -1.820 -5.089 -3.276 1.00 1.00 C ATOM 312 C GLU A 22 -0.681 -4.135 -2.932 1.00 1.00 C ATOM 313 O GLU A 22 -0.852 -2.916 -2.951 1.00 1.00 O ATOM 314 CB GLU A 22 -1.767 -5.449 -4.761 1.00 1.00 C ATOM 315 CG GLU A 22 -2.366 -4.387 -5.671 1.00 1.00 C ATOM 316 CD GLU A 22 -3.782 -4.717 -6.096 1.00 1.00 C ATOM 317 OE1 GLU A 22 -3.964 -5.698 -6.848 1.00 1.00 O ATOM 318 OE2 GLU A 22 -4.712 -3.993 -5.677 1.00 1.00 O ATOM 0 H GLU A 22 -3.442 -3.800 -3.608 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.701 -5.997 -2.684 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.729 -5.617 -5.048 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -2.297 -6.389 -4.917 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -2.360 -3.426 -5.156 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.741 -4.278 -6.557 1.00 1.00 H new ATOM 325 N CYS A 23 0.473 -4.697 -2.613 1.00 1.00 N ATOM 326 CA CYS A 23 1.639 -3.892 -2.264 1.00 1.00 C ATOM 327 C CYS A 23 2.481 -3.590 -3.499 1.00 1.00 C ATOM 328 O CYS A 23 3.085 -4.487 -4.086 1.00 1.00 O ATOM 329 CB CYS A 23 2.486 -4.612 -1.219 1.00 1.00 C ATOM 330 SG CYS A 23 3.955 -3.680 -0.684 1.00 1.00 S ATOM 0 H CYS A 23 0.631 -5.704 -2.588 1.00 1.00 H new ATOM 0 HA CYS A 23 1.287 -2.948 -1.848 1.00 1.00 H new ATOM 0 HB2 CYS A 23 1.866 -4.824 -0.348 1.00 1.00 H new ATOM 0 HB3 CYS A 23 2.806 -5.572 -1.624 1.00 1.00 H new ATOM 335 N TRP A 24 2.514 -2.320 -3.889 1.00 1.00 N ATOM 336 CA TRP A 24 3.280 -1.899 -5.055 1.00 1.00 C ATOM 337 C TRP A 24 4.549 -1.161 -4.638 1.00 1.00 C ATOM 338 O TRP A 24 4.678 -0.730 -3.492 1.00 1.00 O ATOM 339 CB TRP A 24 2.427 -0.999 -5.955 1.00 1.00 C ATOM 340 CG TRP A 24 1.431 -1.754 -6.786 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.155 -3.090 -6.726 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.583 -1.214 -7.806 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.187 -3.413 -7.645 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.181 -2.279 -8.321 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.394 0.065 -8.333 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.111 -2.102 -9.337 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.532 0.240 -9.341 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.275 -0.839 -9.832 1.00 1.00 C ATOM 0 H TRP A 24 2.019 -1.565 -3.414 1.00 1.00 H new ATOM 0 HA TRP A 24 3.566 -2.792 -5.610 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.897 -0.276 -5.335 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.083 -0.432 -6.615 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.629 -3.790 -6.054 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.196 -4.346 -7.799 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.963 0.903 -7.958 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.684 -2.933 -9.722 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -0.685 1.225 -9.757 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -1.994 -0.670 -10.620 1.00 1.00 H new ATOM 359 N LYS A 25 5.482 -1.027 -5.574 1.00 1.00 N ATOM 360 CA LYS A 25 6.742 -0.344 -5.303 1.00 1.00 C ATOM 361 C LYS A 25 6.879 0.903 -6.162 1.00 1.00 C ATOM 362 O LYS A 25 6.331 0.980 -7.261 1.00 1.00 O ATOM 363 CB LYS A 25 7.922 -1.283 -5.563 1.00 1.00 C ATOM 364 CG LYS A 25 8.051 -1.709 -7.017 1.00 1.00 C ATOM 365 CD LYS A 25 9.181 -2.711 -7.209 1.00 1.00 C ATOM 366 CE LYS A 25 10.541 -2.058 -7.026 1.00 1.00 C ATOM 367 NZ LYS A 25 11.602 -3.058 -6.721 1.00 1.00 N ATOM 0 H LYS A 25 5.390 -1.382 -6.526 1.00 1.00 H new ATOM 0 HA LYS A 25 6.745 -0.046 -4.255 1.00 1.00 H new ATOM 0 HB2 LYS A 25 8.843 -0.789 -5.254 1.00 1.00 H new ATOM 0 HB3 LYS A 25 7.813 -2.171 -4.941 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.112 -2.150 -7.352 1.00 1.00 H new ATOM 0 HG3 LYS A 25 8.232 -0.832 -7.639 1.00 1.00 H new ATOM 0 HD2 LYS A 25 9.069 -3.528 -6.496 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.117 -3.147 -8.206 1.00 1.00 H new ATOM 0 HE2 LYS A 25 10.806 -1.512 -7.932 1.00 1.00 H new ATOM 0 HE3 LYS A 25 10.487 -1.328 -6.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 12.514 -2.572 -6.604 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.362 -3.562 -5.843 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 11.672 -3.740 -7.503 1.00 1.00 H new ATOM 381 N ARG A 26 7.616 1.888 -5.653 1.00 1.00 N ATOM 382 CA ARG A 26 7.828 3.133 -6.374 1.00 1.00 C ATOM 383 C ARG A 26 9.270 3.232 -6.861 1.00 1.00 C ATOM 384 O ARG A 26 10.211 3.098 -6.078 1.00 1.00 O ATOM 385 CB ARG A 26 7.490 4.332 -5.482 1.00 1.00 C ATOM 386 CG ARG A 26 6.536 5.322 -6.131 1.00 1.00 C ATOM 387 CD ARG A 26 5.134 5.210 -5.551 1.00 1.00 C ATOM 388 NE ARG A 26 4.823 6.320 -4.651 1.00 1.00 N ATOM 389 CZ ARG A 26 4.612 7.568 -5.061 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.680 7.870 -6.351 1.00 1.00 N ATOM 391 NH2 ARG A 26 4.332 8.518 -4.178 1.00 1.00 N ATOM 0 H ARG A 26 8.075 1.844 -4.743 1.00 1.00 H new ATOM 0 HA ARG A 26 7.167 3.143 -7.240 1.00 1.00 H new ATOM 0 HB2 ARG A 26 7.049 3.971 -4.553 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.412 4.849 -5.217 1.00 1.00 H new ATOM 0 HG2 ARG A 26 6.910 6.336 -5.988 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.501 5.144 -7.206 1.00 1.00 H new ATOM 0 HD2 ARG A 26 4.407 5.187 -6.363 1.00 1.00 H new ATOM 0 HD3 ARG A 26 5.039 4.268 -5.011 1.00 1.00 H new ATOM 0 HE ARG A 26 4.764 6.126 -3.651 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.895 7.144 -7.034 1.00 1.00 H new ATOM 0 HH12 ARG A 26 4.517 8.828 -6.660 1.00 1.00 H new ATOM 0 HH21 ARG A 26 4.279 8.291 -3.185 1.00 1.00 H new ATOM 0 HH22 ARG A 26 4.170 9.475 -4.492 1.00 1.00 H new ATOM 405 N ARG A 27 9.430 3.460 -8.156 1.00 1.00 N ATOM 406 CA ARG A 27 10.756 3.577 -8.766 1.00 1.00 C ATOM 407 C ARG A 27 11.674 4.457 -7.920 1.00 1.00 C ATOM 408 O ARG A 27 12.865 4.172 -7.779 1.00 1.00 O ATOM 409 CB ARG A 27 10.637 4.153 -10.181 1.00 1.00 C ATOM 410 CG ARG A 27 10.826 3.114 -11.277 1.00 1.00 C ATOM 411 CD ARG A 27 11.662 3.658 -12.424 1.00 1.00 C ATOM 412 NE ARG A 27 12.556 2.645 -12.978 1.00 1.00 N ATOM 413 CZ ARG A 27 13.640 2.190 -12.352 1.00 1.00 C ATOM 414 NH1 ARG A 27 13.967 2.658 -11.151 1.00 1.00 N ATOM 415 NH2 ARG A 27 14.399 1.273 -12.925 1.00 1.00 N ATOM 0 H ARG A 27 8.657 3.569 -8.812 1.00 1.00 H new ATOM 0 HA ARG A 27 11.193 2.580 -8.820 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.657 4.616 -10.295 1.00 1.00 H new ATOM 0 HB3 ARG A 27 11.379 4.942 -10.307 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.309 2.229 -10.862 1.00 1.00 H new ATOM 0 HG3 ARG A 27 9.852 2.799 -11.653 1.00 1.00 H new ATOM 0 HD2 ARG A 27 11.003 4.028 -13.209 1.00 1.00 H new ATOM 0 HD3 ARG A 27 12.249 4.507 -12.074 1.00 1.00 H new ATOM 0 HE ARG A 27 12.337 2.263 -13.898 1.00 1.00 H new ATOM 0 HH11 ARG A 27 13.387 3.369 -10.705 1.00 1.00 H new ATOM 0 HH12 ARG A 27 14.798 2.306 -10.676 1.00 1.00 H new ATOM 0 HH21 ARG A 27 14.155 0.913 -13.848 1.00 1.00 H new ATOM 0 HH22 ARG A 27 15.229 0.925 -12.445 1.00 1.00 H new ATOM 429 N ARG A 28 11.111 5.521 -7.360 1.00 1.00 N ATOM 430 CA ARG A 28 11.877 6.437 -6.525 1.00 1.00 C ATOM 431 C ARG A 28 11.626 6.164 -5.046 1.00 1.00 C ATOM 432 O ARG A 28 12.517 5.704 -4.330 1.00 1.00 O ATOM 433 CB ARG A 28 11.514 7.887 -6.860 1.00 1.00 C ATOM 434 CG ARG A 28 12.724 8.783 -7.066 1.00 1.00 C ATOM 435 CD ARG A 28 12.782 9.332 -8.482 1.00 1.00 C ATOM 436 NE ARG A 28 12.167 10.653 -8.584 1.00 1.00 N ATOM 437 CZ ARG A 28 12.721 11.767 -8.110 1.00 1.00 C ATOM 438 NH1 ARG A 28 13.897 11.722 -7.498 1.00 1.00 N ATOM 439 NH2 ARG A 28 12.097 12.929 -8.249 1.00 1.00 N ATOM 0 H ARG A 28 10.128 5.770 -7.469 1.00 1.00 H new ATOM 0 HA ARG A 28 12.936 6.278 -6.729 1.00 1.00 H new ATOM 0 HB2 ARG A 28 10.904 7.901 -7.763 1.00 1.00 H new ATOM 0 HB3 ARG A 28 10.902 8.295 -6.055 1.00 1.00 H new ATOM 0 HG2 ARG A 28 12.690 9.610 -6.356 1.00 1.00 H new ATOM 0 HG3 ARG A 28 13.634 8.220 -6.856 1.00 1.00 H new ATOM 0 HD2 ARG A 28 13.821 9.390 -8.806 1.00 1.00 H new ATOM 0 HD3 ARG A 28 12.276 8.643 -9.158 1.00 1.00 H new ATOM 0 HE ARG A 28 11.260 10.726 -9.045 1.00 1.00 H new ATOM 0 HH11 ARG A 28 14.381 10.831 -7.389 1.00 1.00 H new ATOM 0 HH12 ARG A 28 14.317 12.578 -7.137 1.00 1.00 H new ATOM 0 HH21 ARG A 28 11.193 12.969 -8.719 1.00 1.00 H new ATOM 0 HH22 ARG A 28 12.521 13.782 -7.886 1.00 1.00 H new ATOM 453 N SER A 29 10.408 6.444 -4.592 1.00 1.00 N ATOM 454 CA SER A 29 10.040 6.228 -3.201 1.00 1.00 C ATOM 455 C SER A 29 9.989 4.736 -2.879 1.00 1.00 C ATOM 456 O SER A 29 10.172 3.895 -3.758 1.00 1.00 O ATOM 457 CB SER A 29 8.687 6.876 -2.901 1.00 1.00 C ATOM 458 OG SER A 29 7.901 6.980 -4.075 1.00 1.00 O ATOM 0 H SER A 29 9.658 6.822 -5.171 1.00 1.00 H new ATOM 0 HA SER A 29 10.801 6.691 -2.573 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.155 6.286 -2.154 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.841 7.867 -2.474 1.00 1.00 H new ATOM 0 HG SER A 29 7.041 7.396 -3.857 1.00 1.00 H new ATOM 464 N PHE A 30 9.739 4.417 -1.613 1.00 1.00 N ATOM 465 CA PHE A 30 9.664 3.037 -1.171 1.00 1.00 C ATOM 466 C PHE A 30 8.407 2.355 -1.719 1.00 1.00 C ATOM 467 O PHE A 30 7.898 2.733 -2.775 1.00 1.00 O ATOM 468 CB PHE A 30 9.673 3.008 0.349 1.00 1.00 C ATOM 469 CG PHE A 30 10.523 1.916 0.924 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.888 1.874 0.692 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.948 0.933 1.700 1.00 1.00 C ATOM 472 CE1 PHE A 30 12.664 0.866 1.229 1.00 1.00 C ATOM 473 CE2 PHE A 30 10.714 -0.081 2.241 1.00 1.00 C ATOM 474 CZ PHE A 30 12.076 -0.112 2.004 1.00 1.00 C ATOM 0 H PHE A 30 9.585 5.103 -0.874 1.00 1.00 H new ATOM 0 HA PHE A 30 10.525 2.488 -1.552 1.00 1.00 H new ATOM 0 HB2 PHE A 30 10.030 3.969 0.720 1.00 1.00 H new ATOM 0 HB3 PHE A 30 8.651 2.888 0.708 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.350 2.638 0.085 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.885 0.956 1.888 1.00 1.00 H new ATOM 0 HE1 PHE A 30 13.728 0.843 1.043 1.00 1.00 H new ATOM 0 HE2 PHE A 30 10.251 -0.846 2.846 1.00 1.00 H new ATOM 0 HZ PHE A 30 12.680 -0.902 2.426 1.00 1.00 H new ATOM 484 N GLU A 31 7.911 1.349 -1.000 1.00 1.00 N ATOM 485 CA GLU A 31 6.717 0.624 -1.421 1.00 1.00 C ATOM 486 C GLU A 31 5.476 1.191 -0.743 1.00 1.00 C ATOM 487 O GLU A 31 5.574 1.873 0.271 1.00 1.00 O ATOM 488 CB GLU A 31 6.855 -0.858 -1.097 1.00 1.00 C ATOM 489 CG GLU A 31 8.180 -1.456 -1.537 1.00 1.00 C ATOM 490 CD GLU A 31 8.165 -2.972 -1.540 1.00 1.00 C ATOM 491 OE1 GLU A 31 7.282 -3.557 -0.876 1.00 1.00 O ATOM 492 OE2 GLU A 31 9.035 -3.575 -2.202 1.00 1.00 O ATOM 0 H GLU A 31 8.318 1.019 -0.125 1.00 1.00 H new ATOM 0 HA GLU A 31 6.609 0.742 -2.499 1.00 1.00 H new ATOM 0 HB2 GLU A 31 6.742 -0.998 -0.022 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.043 -1.403 -1.577 1.00 1.00 H new ATOM 0 HG2 GLU A 31 8.422 -1.097 -2.537 1.00 1.00 H new ATOM 0 HG3 GLU A 31 8.970 -1.106 -0.873 1.00 1.00 H new ATOM 499 N VAL A 32 4.309 0.915 -1.317 1.00 1.00 N ATOM 500 CA VAL A 32 3.051 1.406 -0.766 1.00 1.00 C ATOM 501 C VAL A 32 1.878 0.527 -1.194 1.00 1.00 C ATOM 502 O VAL A 32 1.811 0.087 -2.337 1.00 1.00 O ATOM 503 CB VAL A 32 2.785 2.854 -1.209 1.00 1.00 C ATOM 504 CG1 VAL A 32 1.454 3.358 -0.666 1.00 1.00 C ATOM 505 CG2 VAL A 32 3.925 3.764 -0.775 1.00 1.00 C ATOM 0 H VAL A 32 4.209 0.354 -2.163 1.00 1.00 H new ATOM 0 HA VAL A 32 3.141 1.372 0.320 1.00 1.00 H new ATOM 0 HB VAL A 32 2.728 2.869 -2.297 1.00 1.00 H new ATOM 0 HG11 VAL A 32 1.292 4.384 -0.995 1.00 1.00 H new ATOM 0 HG12 VAL A 32 0.647 2.726 -1.037 1.00 1.00 H new ATOM 0 HG13 VAL A 32 1.469 3.324 0.423 1.00 1.00 H new ATOM 0 HG21 VAL A 32 3.719 4.785 -1.097 1.00 1.00 H new ATOM 0 HG22 VAL A 32 4.018 3.738 0.311 1.00 1.00 H new ATOM 0 HG23 VAL A 32 4.856 3.422 -1.227 1.00 1.00 H new ATOM 515 N CYS A 33 0.951 0.291 -0.269 1.00 1.00 N ATOM 516 CA CYS A 33 -0.218 -0.518 -0.555 1.00 1.00 C ATOM 517 C CYS A 33 -1.213 0.263 -1.402 1.00 1.00 C ATOM 518 O CYS A 33 -1.433 1.452 -1.171 1.00 1.00 O ATOM 519 CB CYS A 33 -0.884 -0.967 0.740 1.00 1.00 C ATOM 520 SG CYS A 33 -0.100 -2.403 1.541 1.00 1.00 S ATOM 0 H CYS A 33 0.992 0.651 0.684 1.00 1.00 H new ATOM 0 HA CYS A 33 0.105 -1.398 -1.111 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.884 -0.132 1.441 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.926 -1.208 0.532 1.00 1.00 H new ATOM 525 N VAL A 34 -1.814 -0.394 -2.381 1.00 1.00 N ATOM 526 CA VAL A 34 -2.783 0.252 -3.256 1.00 1.00 C ATOM 527 C VAL A 34 -4.082 -0.547 -3.330 1.00 1.00 C ATOM 528 O VAL A 34 -4.077 -1.712 -3.728 1.00 1.00 O ATOM 529 CB VAL A 34 -2.220 0.431 -4.680 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.016 1.352 -4.665 1.00 1.00 C ATOM 531 CG2 VAL A 34 -1.861 -0.917 -5.287 1.00 1.00 C ATOM 0 H VAL A 34 -1.648 -1.378 -2.591 1.00 1.00 H new ATOM 0 HA VAL A 34 -2.990 1.233 -2.828 1.00 1.00 H new ATOM 0 HB VAL A 34 -2.991 0.889 -5.300 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -0.633 1.466 -5.679 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.309 2.327 -4.276 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -0.240 0.926 -4.029 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -1.465 -0.770 -6.292 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -1.108 -1.406 -4.669 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -2.752 -1.543 -5.336 1.00 1.00 H new ATOM 541 N PRO A 35 -5.220 0.062 -2.949 1.00 1.00 N ATOM 542 CA PRO A 35 -6.528 -0.600 -2.974 1.00 1.00 C ATOM 543 C PRO A 35 -6.932 -1.031 -4.379 1.00 1.00 C ATOM 544 O PRO A 35 -6.679 -0.324 -5.355 1.00 1.00 O ATOM 545 CB PRO A 35 -7.479 0.474 -2.454 1.00 1.00 C ATOM 546 CG PRO A 35 -6.774 1.750 -2.715 1.00 1.00 C ATOM 547 CD PRO A 35 -5.339 1.441 -2.458 1.00 1.00 C ATOM 0 HA PRO A 35 -6.532 -1.515 -2.382 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.439 0.438 -2.969 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.683 0.343 -1.391 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.930 2.088 -3.740 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.133 2.543 -2.060 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.675 2.121 -2.992 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.090 1.518 -1.400 1.00 1.00 H new ATOM 555 N LYS A 36 -7.563 -2.198 -4.476 1.00 1.00 N ATOM 556 CA LYS A 36 -8.007 -2.725 -5.764 1.00 1.00 C ATOM 557 C LYS A 36 -8.766 -1.667 -6.559 1.00 1.00 C ATOM 558 O LYS A 36 -8.233 -1.088 -7.505 1.00 1.00 O ATOM 559 CB LYS A 36 -8.895 -3.953 -5.556 1.00 1.00 C ATOM 560 CG LYS A 36 -8.151 -5.162 -5.013 1.00 1.00 C ATOM 561 CD LYS A 36 -8.772 -6.463 -5.496 1.00 1.00 C ATOM 562 CE LYS A 36 -8.994 -7.436 -4.349 1.00 1.00 C ATOM 563 NZ LYS A 36 -9.965 -6.905 -3.349 1.00 1.00 N ATOM 0 H LYS A 36 -7.779 -2.797 -3.679 1.00 1.00 H new ATOM 0 HA LYS A 36 -7.122 -3.012 -6.332 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -9.701 -3.695 -4.869 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -9.359 -4.220 -6.506 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -7.107 -5.118 -5.325 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -8.160 -5.136 -3.923 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -9.723 -6.253 -5.985 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.124 -6.921 -6.243 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -9.360 -8.384 -4.743 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -8.043 -7.641 -3.858 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -10.257 -7.670 -2.708 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -9.516 -6.145 -2.799 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.800 -6.528 -3.842 1.00 1.00 H new ATOM 577 N THR A 37 -10.013 -1.421 -6.169 1.00 1.00 N ATOM 578 CA THR A 37 -10.848 -0.431 -6.842 1.00 1.00 C ATOM 579 C THR A 37 -10.344 0.979 -6.570 1.00 1.00 C ATOM 580 O THR A 37 -10.447 1.472 -5.446 1.00 1.00 O ATOM 581 CB THR A 37 -12.299 -0.562 -6.380 1.00 1.00 C ATOM 582 OG1 THR A 37 -13.108 0.437 -6.969 1.00 1.00 O ATOM 583 CG2 THR A 37 -12.460 -0.457 -4.877 1.00 1.00 C ATOM 0 H THR A 37 -10.468 -1.895 -5.389 1.00 1.00 H new ATOM 0 HA THR A 37 -10.796 -0.616 -7.915 1.00 1.00 H new ATOM 0 HB THR A 37 -12.612 -1.557 -6.695 1.00 1.00 H new ATOM 0 HG1 THR A 37 -14.032 0.333 -6.661 1.00 1.00 H new ATOM 0 HG21 THR A 37 -13.513 -0.558 -4.616 1.00 1.00 H new ATOM 0 HG22 THR A 37 -11.889 -1.249 -4.394 1.00 1.00 H new ATOM 0 HG23 THR A 37 -12.094 0.512 -4.539 1.00 1.00 H new ATOM 591 N PRO A 38 -9.790 1.659 -7.591 1.00 1.00 N ATOM 592 CA PRO A 38 -9.273 3.024 -7.447 1.00 1.00 C ATOM 593 C PRO A 38 -10.376 4.029 -7.132 1.00 1.00 C ATOM 594 O PRO A 38 -10.747 4.850 -7.973 1.00 1.00 O ATOM 595 CB PRO A 38 -8.642 3.325 -8.815 1.00 1.00 C ATOM 596 CG PRO A 38 -8.484 1.998 -9.473 1.00 1.00 C ATOM 597 CD PRO A 38 -9.619 1.164 -8.962 1.00 1.00 C ATOM 0 HA PRO A 38 -8.569 3.104 -6.619 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -9.278 3.984 -9.406 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -7.680 3.826 -8.703 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -8.522 2.091 -10.558 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -7.523 1.548 -9.225 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -10.522 1.300 -9.557 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -9.381 0.100 -8.982 1.00 1.00 H new ATOM 605 N LYS A 39 -10.901 3.960 -5.914 1.00 1.00 N ATOM 606 CA LYS A 39 -11.968 4.863 -5.483 1.00 1.00 C ATOM 607 C LYS A 39 -11.579 6.322 -5.704 1.00 1.00 C ATOM 608 O LYS A 39 -12.213 7.028 -6.489 1.00 1.00 O ATOM 609 CB LYS A 39 -12.314 4.630 -4.005 1.00 1.00 C ATOM 610 CG LYS A 39 -11.116 4.284 -3.131 1.00 1.00 C ATOM 611 CD LYS A 39 -11.208 2.865 -2.594 1.00 1.00 C ATOM 612 CE LYS A 39 -9.912 2.437 -1.927 1.00 1.00 C ATOM 613 NZ LYS A 39 -9.827 2.914 -0.518 1.00 1.00 N ATOM 0 H LYS A 39 -10.607 3.288 -5.205 1.00 1.00 H new ATOM 0 HA LYS A 39 -12.848 4.646 -6.089 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -12.791 5.527 -3.609 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -13.044 3.824 -3.937 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -10.199 4.396 -3.709 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -11.057 4.986 -2.299 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -12.027 2.798 -1.877 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -11.442 2.181 -3.410 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -9.835 1.350 -1.947 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -9.066 2.827 -2.494 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -8.862 2.766 -0.159 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -10.059 3.927 -0.480 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -10.500 2.382 0.070 1.00 1.00 H new ATOM 627 N THR A 40 -10.539 6.771 -5.009 1.00 1.00 N ATOM 628 CA THR A 40 -10.071 8.146 -5.137 1.00 1.00 C ATOM 629 C THR A 40 -8.572 8.191 -5.408 1.00 1.00 C ATOM 630 O THR A 40 -8.120 9.149 -6.068 1.00 1.00 O ATOM 631 CB THR A 40 -10.396 8.936 -3.866 1.00 1.00 C ATOM 632 OG1 THR A 40 -9.885 10.254 -3.948 1.00 1.00 O ATOM 633 CG2 THR A 40 -9.836 8.306 -2.609 1.00 1.00 C ATOM 634 OXT THR A 40 -7.862 7.268 -4.956 1.00 1.00 O ATOM 0 H THR A 40 -10.005 6.203 -4.352 1.00 1.00 H new ATOM 0 HA THR A 40 -10.586 8.601 -5.983 1.00 1.00 H new ATOM 0 HB THR A 40 -11.484 8.938 -3.800 1.00 1.00 H new ATOM 0 HG1 THR A 40 -10.105 10.742 -3.127 1.00 1.00 H new ATOM 0 HG21 THR A 40 -10.103 8.916 -1.746 1.00 1.00 H new ATOM 0 HG22 THR A 40 -10.251 7.305 -2.488 1.00 1.00 H new ATOM 0 HG23 THR A 40 -8.751 8.242 -2.686 1.00 1.00 H new TER 642 THR A 40