USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 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 Single : A 1 GLU N :NH3+ -165:sc= 0.111 (180deg=-0.112) USER MOD Single : A 6 LYS NZ :NH3+ -151:sc= -0.185 (180deg=-0.56) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.656 K(o=-0.66,f=-2.5!) USER MOD Single : A 14 HIS : no HE2:sc= 0.207 K(o=0.21,f=-1.7) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.107 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.448 -2.630 15.111 1.00 1.00 N ATOM 2 CA GLU A 1 -10.035 -1.207 15.036 1.00 1.00 C ATOM 3 C GLU A 1 -9.885 -0.754 13.590 1.00 1.00 C ATOM 4 O GLU A 1 -10.186 -1.497 12.659 1.00 1.00 O ATOM 5 CB GLU A 1 -8.711 -1.044 15.784 1.00 1.00 C ATOM 6 CG GLU A 1 -8.742 -1.551 17.210 1.00 1.00 C ATOM 7 CD GLU A 1 -9.949 -1.060 17.988 1.00 1.00 C ATOM 8 OE1 GLU A 1 -9.867 0.035 18.580 1.00 1.00 O ATOM 9 OE2 GLU A 1 -10.978 -1.765 17.999 1.00 1.00 O ATOM 0 H1 GLU A 1 -10.786 -2.843 16.071 1.00 1.00 H new ATOM 0 H2 GLU A 1 -11.212 -2.806 14.427 1.00 1.00 H new ATOM 0 H3 GLU A 1 -9.636 -3.240 14.887 1.00 1.00 H new ATOM 0 HA GLU A 1 -10.803 -0.585 15.495 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -7.930 -1.573 15.238 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -8.437 0.011 15.790 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -8.740 -2.641 17.202 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.833 -1.235 17.722 1.00 1.00 H new ATOM 18 N ASP A 2 -9.418 0.473 13.406 1.00 1.00 N ATOM 19 CA ASP A 2 -9.227 1.027 12.072 1.00 1.00 C ATOM 20 C ASP A 2 -8.229 0.195 11.272 1.00 1.00 C ATOM 21 O ASP A 2 -7.191 -0.214 11.794 1.00 1.00 O ATOM 22 CB ASP A 2 -8.746 2.476 12.162 1.00 1.00 C ATOM 23 CG ASP A 2 -7.420 2.604 12.888 1.00 1.00 C ATOM 24 OD1 ASP A 2 -7.352 2.206 14.070 1.00 1.00 O ATOM 25 OD2 ASP A 2 -6.453 3.098 12.273 1.00 1.00 O ATOM 0 H ASP A 2 -9.164 1.105 14.165 1.00 1.00 H new ATOM 0 HA ASP A 2 -10.187 1.002 11.556 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -8.647 2.886 11.157 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -9.498 3.074 12.677 1.00 1.00 H new ATOM 30 N CYS A 3 -8.549 -0.048 10.008 1.00 1.00 N ATOM 31 CA CYS A 3 -7.681 -0.829 9.137 1.00 1.00 C ATOM 32 C CYS A 3 -6.331 -0.145 8.952 1.00 1.00 C ATOM 33 O CYS A 3 -6.068 0.894 9.556 1.00 1.00 O ATOM 34 CB CYS A 3 -8.350 -1.041 7.779 1.00 1.00 C ATOM 35 SG CYS A 3 -9.260 -2.614 7.646 1.00 1.00 S ATOM 0 H CYS A 3 -9.404 0.285 9.563 1.00 1.00 H new ATOM 0 HA CYS A 3 -7.512 -1.797 9.608 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -9.038 -0.217 7.591 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -7.589 -1.005 7.000 1.00 1.00 H new ATOM 40 N ILE A 4 -5.477 -0.733 8.119 1.00 1.00 N ATOM 41 CA ILE A 4 -4.154 -0.176 7.868 1.00 1.00 C ATOM 42 C ILE A 4 -4.244 1.121 7.063 1.00 1.00 C ATOM 43 O ILE A 4 -5.075 1.242 6.161 1.00 1.00 O ATOM 44 CB ILE A 4 -3.242 -1.175 7.132 1.00 1.00 C ATOM 45 CG1 ILE A 4 -3.620 -1.274 5.650 1.00 1.00 C ATOM 46 CG2 ILE A 4 -3.320 -2.541 7.793 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.836 -0.338 4.761 1.00 1.00 C ATOM 0 H ILE A 4 -5.678 -1.593 7.608 1.00 1.00 H new ATOM 0 HA ILE A 4 -3.715 0.038 8.843 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.216 -0.812 7.194 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.464 -2.298 5.312 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -4.683 -1.060 5.540 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.671 -3.239 7.264 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.998 -2.462 8.831 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -4.347 -2.904 7.759 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -3.157 -0.464 3.727 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -3.011 0.692 5.073 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -1.773 -0.565 4.841 1.00 1.00 H new ATOM 59 N PRO A 5 -3.385 2.111 7.369 1.00 1.00 N ATOM 60 CA PRO A 5 -3.377 3.395 6.660 1.00 1.00 C ATOM 61 C PRO A 5 -3.049 3.228 5.181 1.00 1.00 C ATOM 62 O PRO A 5 -2.021 2.654 4.823 1.00 1.00 O ATOM 63 CB PRO A 5 -2.273 4.198 7.362 1.00 1.00 C ATOM 64 CG PRO A 5 -2.026 3.501 8.651 1.00 1.00 C ATOM 65 CD PRO A 5 -2.359 2.058 8.425 1.00 1.00 C ATOM 0 HA PRO A 5 -4.353 3.880 6.691 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.368 4.232 6.756 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -2.584 5.229 7.528 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -0.987 3.615 8.961 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -2.644 3.922 9.444 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.485 1.488 8.109 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -2.738 1.585 9.331 1.00 1.00 H new ATOM 73 N LYS A 6 -3.929 3.733 4.323 1.00 1.00 N ATOM 74 CA LYS A 6 -3.731 3.639 2.885 1.00 1.00 C ATOM 75 C LYS A 6 -2.583 4.537 2.429 1.00 1.00 C ATOM 76 O LYS A 6 -2.316 5.575 3.034 1.00 1.00 O ATOM 77 CB LYS A 6 -5.015 4.022 2.145 1.00 1.00 C ATOM 78 CG LYS A 6 -6.013 2.881 2.031 1.00 1.00 C ATOM 79 CD LYS A 6 -7.097 3.187 1.008 1.00 1.00 C ATOM 80 CE LYS A 6 -7.860 4.453 1.367 1.00 1.00 C ATOM 81 NZ LYS A 6 -8.212 4.501 2.812 1.00 1.00 N ATOM 0 H LYS A 6 -4.786 4.211 4.601 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.476 2.606 2.649 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -5.488 4.857 2.662 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -4.758 4.371 1.145 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.491 1.967 1.747 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -6.470 2.698 3.003 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.647 3.299 0.022 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.790 2.348 0.948 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -7.257 5.324 1.112 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -8.770 4.509 0.770 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -9.086 5.050 2.938 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.356 3.534 3.167 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -7.440 4.953 3.342 1.00 1.00 H new ATOM 95 N TRP A 7 -1.912 4.131 1.356 1.00 1.00 N ATOM 96 CA TRP A 7 -0.794 4.899 0.810 1.00 1.00 C ATOM 97 C TRP A 7 0.390 4.902 1.766 1.00 1.00 C ATOM 98 O TRP A 7 1.195 5.833 1.762 1.00 1.00 O ATOM 99 CB TRP A 7 -1.223 6.340 0.520 1.00 1.00 C ATOM 100 CG TRP A 7 -2.625 6.455 0.000 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.324 5.509 -0.692 1.00 1.00 C ATOM 102 CD2 TRP A 7 -3.496 7.584 0.133 1.00 1.00 C ATOM 103 NE1 TRP A 7 -4.575 5.979 -1.000 1.00 1.00 N ATOM 104 CE2 TRP A 7 -4.708 7.251 -0.504 1.00 1.00 C ATOM 105 CE3 TRP A 7 -3.372 8.841 0.725 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -5.785 8.130 -0.561 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -4.442 9.715 0.669 1.00 1.00 C ATOM 108 CH2 TRP A 7 -5.635 9.356 0.029 1.00 1.00 C ATOM 0 H TRP A 7 -2.122 3.273 0.845 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.488 4.420 -0.120 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.134 6.928 1.434 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.538 6.775 -0.207 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -2.947 4.533 -0.958 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -5.291 5.466 -1.515 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -2.455 9.127 1.219 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -6.706 7.855 -1.053 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -4.356 10.690 1.126 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -6.453 10.061 0.000 1.00 1.00 H new ATOM 119 N LYS A 8 0.495 3.858 2.580 1.00 1.00 N ATOM 120 CA LYS A 8 1.591 3.749 3.537 1.00 1.00 C ATOM 121 C LYS A 8 2.532 2.608 3.160 1.00 1.00 C ATOM 122 O LYS A 8 2.220 1.798 2.285 1.00 1.00 O ATOM 123 CB LYS A 8 1.042 3.529 4.949 1.00 1.00 C ATOM 124 CG LYS A 8 1.513 4.565 5.954 1.00 1.00 C ATOM 125 CD LYS A 8 1.066 5.966 5.569 1.00 1.00 C ATOM 126 CE LYS A 8 0.289 6.636 6.693 1.00 1.00 C ATOM 127 NZ LYS A 8 -0.883 7.387 6.181 1.00 1.00 N ATOM 0 H LYS A 8 -0.162 3.078 2.597 1.00 1.00 H new ATOM 0 HA LYS A 8 2.154 4.682 3.515 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.047 3.540 4.912 1.00 1.00 H new ATOM 0 HB3 LYS A 8 1.339 2.539 5.295 1.00 1.00 H new ATOM 0 HG2 LYS A 8 1.124 4.317 6.941 1.00 1.00 H new ATOM 0 HG3 LYS A 8 2.600 4.536 6.024 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.938 6.570 5.318 1.00 1.00 H new ATOM 0 HD3 LYS A 8 0.444 5.917 4.675 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -0.046 5.881 7.404 1.00 1.00 H new ATOM 0 HE3 LYS A 8 0.947 7.315 7.235 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -1.387 7.829 6.976 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -0.562 8.124 5.522 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -1.524 6.735 5.685 1.00 1.00 H new ATOM 141 N GLY A 9 3.682 2.553 3.822 1.00 1.00 N ATOM 142 CA GLY A 9 4.647 1.508 3.542 1.00 1.00 C ATOM 143 C GLY A 9 4.214 0.158 4.077 1.00 1.00 C ATOM 144 O GLY A 9 3.470 0.081 5.057 1.00 1.00 O ATOM 0 H GLY A 9 3.963 3.213 4.547 1.00 1.00 H new ATOM 0 HA2 GLY A 9 4.798 1.437 2.465 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.607 1.778 3.981 1.00 1.00 H new ATOM 148 N CYS A 10 4.672 -0.900 3.430 1.00 1.00 N ATOM 149 CA CYS A 10 4.325 -2.255 3.843 1.00 1.00 C ATOM 150 C CYS A 10 5.356 -2.822 4.821 1.00 1.00 C ATOM 151 O CYS A 10 5.280 -3.991 5.198 1.00 1.00 O ATOM 152 CB CYS A 10 4.213 -3.166 2.621 1.00 1.00 C ATOM 153 SG CYS A 10 3.239 -2.462 1.252 1.00 1.00 S ATOM 0 H CYS A 10 5.285 -0.850 2.616 1.00 1.00 H new ATOM 0 HA CYS A 10 3.362 -2.212 4.352 1.00 1.00 H new ATOM 0 HB2 CYS A 10 5.215 -3.394 2.259 1.00 1.00 H new ATOM 0 HB3 CYS A 10 3.761 -4.110 2.926 1.00 1.00 H new ATOM 158 N VAL A 11 6.314 -1.994 5.227 1.00 1.00 N ATOM 159 CA VAL A 11 7.349 -2.431 6.159 1.00 1.00 C ATOM 160 C VAL A 11 6.771 -2.634 7.557 1.00 1.00 C ATOM 161 O VAL A 11 7.124 -1.924 8.501 1.00 1.00 O ATOM 162 CB VAL A 11 8.505 -1.413 6.226 1.00 1.00 C ATOM 163 CG1 VAL A 11 8.004 -0.062 6.702 1.00 1.00 C ATOM 164 CG2 VAL A 11 9.619 -1.924 7.127 1.00 1.00 C ATOM 0 H VAL A 11 6.395 -1.022 4.928 1.00 1.00 H new ATOM 0 HA VAL A 11 7.737 -3.381 5.790 1.00 1.00 H new ATOM 0 HB VAL A 11 8.910 -1.290 5.221 1.00 1.00 H new ATOM 0 HG11 VAL A 11 8.836 0.641 6.742 1.00 1.00 H new ATOM 0 HG12 VAL A 11 7.248 0.310 6.011 1.00 1.00 H new ATOM 0 HG13 VAL A 11 7.568 -0.165 7.696 1.00 1.00 H new ATOM 0 HG21 VAL A 11 10.425 -1.191 7.161 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.230 -2.082 8.133 1.00 1.00 H new ATOM 0 HG23 VAL A 11 10.002 -2.866 6.734 1.00 1.00 H new ATOM 174 N ASN A 12 5.881 -3.614 7.683 1.00 1.00 N ATOM 175 CA ASN A 12 5.253 -3.918 8.965 1.00 1.00 C ATOM 176 C ASN A 12 4.327 -5.123 8.844 1.00 1.00 C ATOM 177 O ASN A 12 4.459 -6.096 9.586 1.00 1.00 O ATOM 178 CB ASN A 12 4.466 -2.706 9.468 1.00 1.00 C ATOM 179 CG ASN A 12 3.902 -2.920 10.860 1.00 1.00 C ATOM 180 OD1 ASN A 12 3.911 -4.035 11.381 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.411 -1.848 11.469 1.00 1.00 N ATOM 0 H ASN A 12 5.578 -4.211 6.913 1.00 1.00 H new ATOM 0 HA ASN A 12 6.040 -4.157 9.681 1.00 1.00 H new ATOM 0 HB2 ASN A 12 5.116 -1.831 9.473 1.00 1.00 H new ATOM 0 HB3 ASN A 12 3.650 -2.494 8.777 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.020 -1.929 12.408 1.00 1.00 H new ATOM 0 HD22 ASN A 12 3.424 -0.943 10.998 1.00 1.00 H new ATOM 188 N ARG A 13 3.392 -5.051 7.901 1.00 1.00 N ATOM 189 CA ARG A 13 2.446 -6.136 7.679 1.00 1.00 C ATOM 190 C ARG A 13 2.900 -7.023 6.525 1.00 1.00 C ATOM 191 O ARG A 13 2.755 -8.246 6.571 1.00 1.00 O ATOM 192 CB ARG A 13 1.054 -5.570 7.393 1.00 1.00 C ATOM 193 CG ARG A 13 0.636 -4.461 8.349 1.00 1.00 C ATOM 194 CD ARG A 13 0.854 -4.851 9.801 1.00 1.00 C ATOM 195 NE ARG A 13 -0.365 -5.053 10.500 1.00 1.00 N ATOM 196 CZ ARG A 13 -0.950 -6.228 10.599 1.00 1.00 C ATOM 197 NH1 ARG A 13 -0.548 -7.272 9.884 1.00 1.00 N ATOM 198 NH2 ARG A 13 -1.933 -6.336 11.426 1.00 1.00 N ATOM 0 H ARG A 13 3.270 -4.252 7.279 1.00 1.00 H new ATOM 0 HA ARG A 13 2.403 -6.745 8.582 1.00 1.00 H new ATOM 0 HB2 ARG A 13 1.030 -5.187 6.373 1.00 1.00 H new ATOM 0 HB3 ARG A 13 0.325 -6.378 7.447 1.00 1.00 H new ATOM 0 HG2 ARG A 13 1.204 -3.557 8.127 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -0.416 -4.223 8.191 1.00 1.00 H new ATOM 0 HD2 ARG A 13 1.448 -5.764 9.843 1.00 1.00 H new ATOM 0 HD3 ARG A 13 1.430 -4.072 10.300 1.00 1.00 H new ATOM 0 HE ARG A 13 -0.808 -4.250 10.946 1.00 1.00 H new ATOM 0 HH11 ARG A 13 0.234 -7.176 9.236 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -1.021 -8.170 9.982 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -2.230 -5.528 11.973 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -2.414 -7.229 11.533 1.00 1.00 H new ATOM 212 N HIS A 14 3.455 -6.398 5.492 1.00 1.00 N ATOM 213 CA HIS A 14 3.943 -7.121 4.319 1.00 1.00 C ATOM 214 C HIS A 14 2.871 -8.050 3.749 1.00 1.00 C ATOM 215 O HIS A 14 2.838 -9.240 4.060 1.00 1.00 O ATOM 216 CB HIS A 14 5.194 -7.923 4.681 1.00 1.00 C ATOM 217 CG HIS A 14 6.430 -7.448 3.985 1.00 1.00 C ATOM 218 ND1 HIS A 14 6.650 -6.124 3.662 1.00 1.00 N ATOM 219 CD2 HIS A 14 7.517 -8.125 3.546 1.00 1.00 C ATOM 220 CE1 HIS A 14 7.819 -6.009 3.056 1.00 1.00 C ATOM 221 NE2 HIS A 14 8.365 -7.208 2.976 1.00 1.00 N ATOM 0 H HIS A 14 3.579 -5.387 5.442 1.00 1.00 H new ATOM 0 HA HIS A 14 4.193 -6.388 3.552 1.00 1.00 H new ATOM 0 HB2 HIS A 14 5.350 -7.870 5.758 1.00 1.00 H new ATOM 0 HB3 HIS A 14 5.028 -8.972 4.434 1.00 1.00 H new ATOM 0 HD1 HIS A 14 6.010 -5.355 3.860 1.00 1.00 H new ATOM 0 HD2 HIS A 14 7.686 -9.189 3.629 1.00 1.00 H new ATOM 0 HE1 HIS A 14 8.253 -5.091 2.689 1.00 1.00 H new ATOM 230 N GLY A 15 2.006 -7.496 2.905 1.00 1.00 N ATOM 231 CA GLY A 15 0.953 -8.290 2.292 1.00 1.00 C ATOM 232 C GLY A 15 -0.216 -8.555 3.222 1.00 1.00 C ATOM 233 O GLY A 15 -1.184 -9.196 2.828 1.00 1.00 O ATOM 0 H GLY A 15 2.014 -6.513 2.634 1.00 1.00 H new ATOM 0 HA2 GLY A 15 0.591 -7.776 1.402 1.00 1.00 H new ATOM 0 HA3 GLY A 15 1.370 -9.242 1.963 1.00 1.00 H new ATOM 237 N ASP A 16 -0.130 -8.060 4.453 1.00 1.00 N ATOM 238 CA ASP A 16 -1.195 -8.254 5.425 1.00 1.00 C ATOM 239 C ASP A 16 -2.098 -7.029 5.484 1.00 1.00 C ATOM 240 O ASP A 16 -2.762 -6.779 6.490 1.00 1.00 O ATOM 241 CB ASP A 16 -0.609 -8.540 6.804 1.00 1.00 C ATOM 242 CG ASP A 16 -0.664 -10.010 7.165 1.00 1.00 C ATOM 243 OD1 ASP A 16 -1.694 -10.651 6.891 1.00 1.00 O ATOM 244 OD2 ASP A 16 0.330 -10.521 7.718 1.00 1.00 O ATOM 0 H ASP A 16 0.665 -7.523 4.798 1.00 1.00 H new ATOM 0 HA ASP A 16 -1.792 -9.110 5.112 1.00 1.00 H new ATOM 0 HB2 ASP A 16 0.427 -8.201 6.832 1.00 1.00 H new ATOM 0 HB3 ASP A 16 -1.153 -7.965 7.553 1.00 1.00 H new ATOM 249 N CYS A 17 -2.118 -6.264 4.393 1.00 1.00 N ATOM 250 CA CYS A 17 -2.940 -5.059 4.313 1.00 1.00 C ATOM 251 C CYS A 17 -4.388 -5.356 4.698 1.00 1.00 C ATOM 252 O CYS A 17 -4.761 -6.513 4.900 1.00 1.00 O ATOM 253 CB CYS A 17 -2.873 -4.470 2.901 1.00 1.00 C ATOM 254 SG CYS A 17 -2.227 -2.768 2.845 1.00 1.00 S ATOM 0 H CYS A 17 -1.574 -6.458 3.552 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.547 -4.329 5.021 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.244 -5.108 2.281 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -3.871 -4.484 2.464 1.00 1.00 H new ATOM 259 N CYS A 18 -5.201 -4.307 4.810 1.00 1.00 N ATOM 260 CA CYS A 18 -6.604 -4.465 5.180 1.00 1.00 C ATOM 261 C CYS A 18 -7.374 -5.243 4.109 1.00 1.00 C ATOM 262 O CYS A 18 -7.349 -6.472 4.090 1.00 1.00 O ATOM 263 CB CYS A 18 -7.238 -3.097 5.432 1.00 1.00 C ATOM 264 SG CYS A 18 -9.044 -3.137 5.699 1.00 1.00 S ATOM 0 H CYS A 18 -4.912 -3.342 4.650 1.00 1.00 H new ATOM 0 HA CYS A 18 -6.655 -5.044 6.102 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.764 -2.646 6.304 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -7.023 -2.449 4.582 1.00 1.00 H new ATOM 269 N GLU A 19 -8.053 -4.523 3.212 1.00 1.00 N ATOM 270 CA GLU A 19 -8.817 -5.160 2.147 1.00 1.00 C ATOM 271 C GLU A 19 -7.879 -5.889 1.189 1.00 1.00 C ATOM 272 O GLU A 19 -6.713 -6.118 1.513 1.00 1.00 O ATOM 273 CB GLU A 19 -9.641 -4.111 1.395 1.00 1.00 C ATOM 274 CG GLU A 19 -10.968 -3.789 2.063 1.00 1.00 C ATOM 275 CD GLU A 19 -12.135 -4.510 1.415 1.00 1.00 C ATOM 276 OE1 GLU A 19 -12.327 -4.350 0.190 1.00 1.00 O ATOM 277 OE2 GLU A 19 -12.858 -5.233 2.131 1.00 1.00 O ATOM 0 H GLU A 19 -8.087 -3.504 3.205 1.00 1.00 H new ATOM 0 HA GLU A 19 -9.497 -5.890 2.586 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -9.056 -3.196 1.307 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.830 -4.467 0.382 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -10.916 -4.062 3.117 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -11.141 -2.714 2.021 1.00 1.00 H new ATOM 284 N GLY A 20 -8.379 -6.253 0.014 1.00 1.00 N ATOM 285 CA GLY A 20 -7.560 -6.947 -0.951 1.00 1.00 C ATOM 286 C GLY A 20 -6.537 -6.041 -1.614 1.00 1.00 C ATOM 287 O GLY A 20 -6.292 -6.150 -2.816 1.00 1.00 O ATOM 0 H GLY A 20 -9.339 -6.078 -0.284 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -7.044 -7.770 -0.457 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -8.201 -7.385 -1.716 1.00 1.00 H new ATOM 291 N LEU A 21 -5.943 -5.146 -0.833 1.00 1.00 N ATOM 292 CA LEU A 21 -4.952 -4.222 -1.331 1.00 1.00 C ATOM 293 C LEU A 21 -3.658 -4.944 -1.691 1.00 1.00 C ATOM 294 O LEU A 21 -3.364 -6.013 -1.159 1.00 1.00 O ATOM 295 CB LEU A 21 -4.684 -3.168 -0.272 1.00 1.00 C ATOM 296 CG LEU A 21 -5.918 -2.668 0.482 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.813 -3.011 1.959 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.089 -1.167 0.294 1.00 1.00 C ATOM 0 H LEU A 21 -6.141 -5.047 0.163 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.333 -3.751 -2.237 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.977 -3.575 0.451 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.199 -2.315 -0.747 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.796 -3.167 0.073 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -6.699 -2.648 2.481 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -5.740 -4.092 2.077 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.925 -2.539 2.380 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.972 -0.830 0.838 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.209 -0.650 0.676 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.209 -0.944 -0.766 1.00 1.00 H new ATOM 310 N GLU A 22 -2.889 -4.351 -2.597 1.00 1.00 N ATOM 311 CA GLU A 22 -1.625 -4.935 -3.024 1.00 1.00 C ATOM 312 C GLU A 22 -0.496 -3.915 -2.908 1.00 1.00 C ATOM 313 O GLU A 22 -0.655 -2.755 -3.281 1.00 1.00 O ATOM 314 CB GLU A 22 -1.717 -5.460 -4.463 1.00 1.00 C ATOM 315 CG GLU A 22 -2.919 -4.950 -5.246 1.00 1.00 C ATOM 316 CD GLU A 22 -2.745 -3.521 -5.718 1.00 1.00 C ATOM 317 OE1 GLU A 22 -1.600 -3.140 -6.043 1.00 1.00 O ATOM 318 OE2 GLU A 22 -3.750 -2.782 -5.766 1.00 1.00 O ATOM 0 H GLU A 22 -3.119 -3.466 -3.049 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.408 -5.776 -2.366 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.808 -5.182 -4.996 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.752 -6.549 -4.437 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -3.086 -5.595 -6.108 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -3.809 -5.016 -4.621 1.00 1.00 H new ATOM 325 N CYS A 23 0.633 -4.357 -2.379 1.00 1.00 N ATOM 326 CA CYS A 23 1.782 -3.493 -2.204 1.00 1.00 C ATOM 327 C CYS A 23 2.477 -3.226 -3.535 1.00 1.00 C ATOM 328 O CYS A 23 2.815 -4.156 -4.266 1.00 1.00 O ATOM 329 CB CYS A 23 2.755 -4.142 -1.222 1.00 1.00 C ATOM 330 SG CYS A 23 2.224 -4.053 0.512 1.00 1.00 S ATOM 0 H CYS A 23 0.776 -5.316 -2.062 1.00 1.00 H new ATOM 0 HA CYS A 23 1.443 -2.536 -1.808 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.889 -5.188 -1.497 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.728 -3.660 -1.318 1.00 1.00 H new ATOM 335 N TRP A 24 2.686 -1.950 -3.842 1.00 1.00 N ATOM 336 CA TRP A 24 3.339 -1.560 -5.089 1.00 1.00 C ATOM 337 C TRP A 24 4.625 -0.789 -4.811 1.00 1.00 C ATOM 338 O TRP A 24 4.650 0.110 -3.979 1.00 1.00 O ATOM 339 CB TRP A 24 2.394 -0.710 -5.939 1.00 1.00 C ATOM 340 CG TRP A 24 1.439 -1.519 -6.767 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.352 -2.880 -6.825 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.440 -1.016 -7.659 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.359 -3.253 -7.698 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.211 -2.126 -8.220 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.035 0.265 -8.034 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.249 -1.992 -9.139 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -0.993 0.398 -8.945 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.627 -0.724 -9.488 1.00 1.00 C ATOM 0 H TRP A 24 2.413 -1.168 -3.246 1.00 1.00 H new ATOM 0 HA TRP A 24 3.592 -2.467 -5.637 1.00 1.00 H new ATOM 0 HB2 TRP A 24 1.825 -0.050 -5.285 1.00 1.00 H new ATOM 0 HB3 TRP A 24 2.985 -0.074 -6.598 1.00 1.00 H new ATOM 0 HD1 TRP A 24 1.973 -3.564 -6.266 1.00 1.00 H new ATOM 0 HE1 TRP A 24 0.092 -4.212 -7.920 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.517 1.137 -7.619 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.738 -2.858 -9.561 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.313 1.385 -9.244 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.431 -0.587 -10.197 1.00 1.00 H new ATOM 359 N LYS A 25 5.691 -1.153 -5.518 1.00 1.00 N ATOM 360 CA LYS A 25 6.982 -0.494 -5.347 1.00 1.00 C ATOM 361 C LYS A 25 7.047 0.787 -6.167 1.00 1.00 C ATOM 362 O LYS A 25 6.442 0.884 -7.234 1.00 1.00 O ATOM 363 CB LYS A 25 8.116 -1.432 -5.761 1.00 1.00 C ATOM 364 CG LYS A 25 8.208 -2.688 -4.904 1.00 1.00 C ATOM 365 CD LYS A 25 8.277 -3.945 -5.756 1.00 1.00 C ATOM 366 CE LYS A 25 9.704 -4.454 -5.880 1.00 1.00 C ATOM 367 NZ LYS A 25 9.840 -5.465 -6.965 1.00 1.00 N ATOM 0 H LYS A 25 5.687 -1.899 -6.213 1.00 1.00 H new ATOM 0 HA LYS A 25 7.096 -0.240 -4.293 1.00 1.00 H new ATOM 0 HB2 LYS A 25 7.976 -1.722 -6.802 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.062 -0.893 -5.705 1.00 1.00 H new ATOM 0 HG2 LYS A 25 9.091 -2.631 -4.268 1.00 1.00 H new ATOM 0 HG3 LYS A 25 7.342 -2.743 -4.244 1.00 1.00 H new ATOM 0 HD2 LYS A 25 7.650 -4.720 -5.315 1.00 1.00 H new ATOM 0 HD3 LYS A 25 7.876 -3.736 -6.748 1.00 1.00 H new ATOM 0 HE2 LYS A 25 10.372 -3.616 -6.078 1.00 1.00 H new ATOM 0 HE3 LYS A 25 10.016 -4.894 -4.933 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 10.827 -5.787 -7.017 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 9.221 -6.276 -6.763 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 9.566 -5.038 -7.873 1.00 1.00 H new ATOM 381 N ARG A 26 7.783 1.770 -5.659 1.00 1.00 N ATOM 382 CA ARG A 26 7.926 3.049 -6.342 1.00 1.00 C ATOM 383 C ARG A 26 9.377 3.289 -6.746 1.00 1.00 C ATOM 384 O ARG A 26 10.207 2.383 -6.691 1.00 1.00 O ATOM 385 CB ARG A 26 7.436 4.187 -5.444 1.00 1.00 C ATOM 386 CG ARG A 26 6.678 5.271 -6.196 1.00 1.00 C ATOM 387 CD ARG A 26 5.437 5.716 -5.438 1.00 1.00 C ATOM 388 NE ARG A 26 4.209 5.243 -6.077 1.00 1.00 N ATOM 389 CZ ARG A 26 3.761 5.700 -7.244 1.00 1.00 C ATOM 390 NH1 ARG A 26 4.436 6.634 -7.903 1.00 1.00 N ATOM 391 NH2 ARG A 26 2.636 5.221 -7.753 1.00 1.00 N ATOM 0 H ARG A 26 8.290 1.705 -4.776 1.00 1.00 H new ATOM 0 HA ARG A 26 7.317 3.022 -7.246 1.00 1.00 H new ATOM 0 HB2 ARG A 26 6.790 3.775 -4.669 1.00 1.00 H new ATOM 0 HB3 ARG A 26 8.292 4.636 -4.941 1.00 1.00 H new ATOM 0 HG2 ARG A 26 7.332 6.127 -6.358 1.00 1.00 H new ATOM 0 HG3 ARG A 26 6.390 4.899 -7.179 1.00 1.00 H new ATOM 0 HD2 ARG A 26 5.482 5.341 -4.416 1.00 1.00 H new ATOM 0 HD3 ARG A 26 5.419 6.804 -5.378 1.00 1.00 H new ATOM 0 HE ARG A 26 3.666 4.523 -5.602 1.00 1.00 H new ATOM 0 HH11 ARG A 26 5.303 7.006 -7.515 1.00 1.00 H new ATOM 0 HH12 ARG A 26 4.087 6.980 -8.797 1.00 1.00 H new ATOM 0 HH21 ARG A 26 2.114 4.503 -7.251 1.00 1.00 H new ATOM 0 HH22 ARG A 26 2.291 5.570 -8.647 1.00 1.00 H new ATOM 405 N ARG A 27 9.673 4.517 -7.154 1.00 1.00 N ATOM 406 CA ARG A 27 11.020 4.885 -7.570 1.00 1.00 C ATOM 407 C ARG A 27 11.973 4.921 -6.379 1.00 1.00 C ATOM 408 O ARG A 27 12.781 4.013 -6.189 1.00 1.00 O ATOM 409 CB ARG A 27 11.007 6.245 -8.275 1.00 1.00 C ATOM 410 CG ARG A 27 11.585 6.207 -9.680 1.00 1.00 C ATOM 411 CD ARG A 27 12.074 7.579 -10.117 1.00 1.00 C ATOM 412 NE ARG A 27 12.178 7.687 -11.570 1.00 1.00 N ATOM 413 CZ ARG A 27 13.198 7.207 -12.276 1.00 1.00 C ATOM 414 NH1 ARG A 27 14.202 6.584 -11.671 1.00 1.00 N ATOM 415 NH2 ARG A 27 13.215 7.349 -13.595 1.00 1.00 N ATOM 0 H ARG A 27 8.995 5.277 -7.206 1.00 1.00 H new ATOM 0 HA ARG A 27 11.375 4.126 -8.268 1.00 1.00 H new ATOM 0 HB2 ARG A 27 9.981 6.610 -8.323 1.00 1.00 H new ATOM 0 HB3 ARG A 27 11.573 6.960 -7.678 1.00 1.00 H new ATOM 0 HG2 ARG A 27 12.411 5.496 -9.716 1.00 1.00 H new ATOM 0 HG3 ARG A 27 10.827 5.850 -10.377 1.00 1.00 H new ATOM 0 HD2 ARG A 27 11.391 8.343 -9.745 1.00 1.00 H new ATOM 0 HD3 ARG A 27 13.048 7.776 -9.668 1.00 1.00 H new ATOM 0 HE ARG A 27 11.425 8.158 -12.072 1.00 1.00 H new ATOM 0 HH11 ARG A 27 14.195 6.470 -10.657 1.00 1.00 H new ATOM 0 HH12 ARG A 27 14.980 6.219 -12.220 1.00 1.00 H new ATOM 0 HH21 ARG A 27 12.446 7.826 -14.067 1.00 1.00 H new ATOM 0 HH22 ARG A 27 13.997 6.981 -14.137 1.00 1.00 H new ATOM 429 N ARG A 28 11.872 5.979 -5.578 1.00 1.00 N ATOM 430 CA ARG A 28 12.726 6.133 -4.407 1.00 1.00 C ATOM 431 C ARG A 28 12.217 5.284 -3.246 1.00 1.00 C ATOM 432 O ARG A 28 12.926 4.411 -2.747 1.00 1.00 O ATOM 433 CB ARG A 28 12.792 7.604 -3.985 1.00 1.00 C ATOM 434 CG ARG A 28 14.182 8.051 -3.558 1.00 1.00 C ATOM 435 CD ARG A 28 14.412 7.804 -2.075 1.00 1.00 C ATOM 436 NE ARG A 28 13.790 8.830 -1.243 1.00 1.00 N ATOM 437 CZ ARG A 28 14.295 10.050 -1.064 1.00 1.00 C ATOM 438 NH1 ARG A 28 15.428 10.398 -1.662 1.00 1.00 N ATOM 439 NH2 ARG A 28 13.668 10.918 -0.285 1.00 1.00 N ATOM 0 H ARG A 28 11.208 6.740 -5.719 1.00 1.00 H new ATOM 0 HA ARG A 28 13.727 5.793 -4.673 1.00 1.00 H new ATOM 0 HB2 ARG A 28 12.457 8.227 -4.814 1.00 1.00 H new ATOM 0 HB3 ARG A 28 12.097 7.769 -3.162 1.00 1.00 H new ATOM 0 HG2 ARG A 28 14.933 7.515 -4.139 1.00 1.00 H new ATOM 0 HG3 ARG A 28 14.308 9.112 -3.776 1.00 1.00 H new ATOM 0 HD2 ARG A 28 14.011 6.827 -1.805 1.00 1.00 H new ATOM 0 HD3 ARG A 28 15.483 7.776 -1.875 1.00 1.00 H new ATOM 0 HE ARG A 28 12.916 8.599 -0.770 1.00 1.00 H new ATOM 0 HH11 ARG A 28 15.915 9.731 -2.261 1.00 1.00 H new ATOM 0 HH12 ARG A 28 15.812 11.333 -1.523 1.00 1.00 H new ATOM 0 HH21 ARG A 28 12.799 10.653 0.178 1.00 1.00 H new ATOM 0 HH22 ARG A 28 14.054 11.852 -0.148 1.00 1.00 H new ATOM 453 N SER A 29 10.986 5.544 -2.825 1.00 1.00 N ATOM 454 CA SER A 29 10.380 4.801 -1.725 1.00 1.00 C ATOM 455 C SER A 29 10.356 3.307 -2.031 1.00 1.00 C ATOM 456 O SER A 29 10.501 2.898 -3.182 1.00 1.00 O ATOM 457 CB SER A 29 8.959 5.302 -1.462 1.00 1.00 C ATOM 458 OG SER A 29 8.785 6.622 -1.950 1.00 1.00 O ATOM 0 H SER A 29 10.386 6.264 -3.228 1.00 1.00 H new ATOM 0 HA SER A 29 10.984 4.964 -0.832 1.00 1.00 H new ATOM 0 HB2 SER A 29 8.241 4.636 -1.941 1.00 1.00 H new ATOM 0 HB3 SER A 29 8.753 5.276 -0.392 1.00 1.00 H new ATOM 0 HG SER A 29 7.868 6.919 -1.771 1.00 1.00 H new ATOM 464 N PHE A 30 10.176 2.497 -0.992 1.00 1.00 N ATOM 465 CA PHE A 30 10.133 1.047 -1.159 1.00 1.00 C ATOM 466 C PHE A 30 8.860 0.623 -1.885 1.00 1.00 C ATOM 467 O PHE A 30 8.874 0.399 -3.095 1.00 1.00 O ATOM 468 CB PHE A 30 10.235 0.325 0.195 1.00 1.00 C ATOM 469 CG PHE A 30 10.212 1.230 1.393 1.00 1.00 C ATOM 470 CD1 PHE A 30 11.369 1.856 1.826 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.033 1.451 2.085 1.00 1.00 C ATOM 472 CE1 PHE A 30 11.352 2.688 2.931 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.009 2.283 3.189 1.00 1.00 C ATOM 474 CZ PHE A 30 10.170 2.901 3.614 1.00 1.00 C ATOM 0 H PHE A 30 10.058 2.817 -0.031 1.00 1.00 H new ATOM 0 HA PHE A 30 10.994 0.761 -1.764 1.00 1.00 H new ATOM 0 HB2 PHE A 30 9.411 -0.384 0.276 1.00 1.00 H new ATOM 0 HB3 PHE A 30 11.157 -0.256 0.213 1.00 1.00 H new ATOM 0 HD1 PHE A 30 12.295 1.693 1.295 1.00 1.00 H new ATOM 0 HD2 PHE A 30 8.123 0.969 1.759 1.00 1.00 H new ATOM 0 HE1 PHE A 30 12.261 3.170 3.259 1.00 1.00 H new ATOM 0 HE2 PHE A 30 8.083 2.450 3.719 1.00 1.00 H new ATOM 0 HZ PHE A 30 10.153 3.549 4.478 1.00 1.00 H new ATOM 484 N GLU A 31 7.763 0.512 -1.143 1.00 1.00 N ATOM 485 CA GLU A 31 6.491 0.111 -1.721 1.00 1.00 C ATOM 486 C GLU A 31 5.324 0.533 -0.828 1.00 1.00 C ATOM 487 O GLU A 31 5.431 0.517 0.397 1.00 1.00 O ATOM 488 CB GLU A 31 6.473 -1.396 -1.934 1.00 1.00 C ATOM 489 CG GLU A 31 6.387 -2.195 -0.645 1.00 1.00 C ATOM 490 CD GLU A 31 6.945 -3.596 -0.792 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.426 -4.360 -1.634 1.00 1.00 O ATOM 492 OE2 GLU A 31 7.903 -3.933 -0.062 1.00 1.00 O ATOM 0 H GLU A 31 7.732 0.695 -0.140 1.00 1.00 H new ATOM 0 HA GLU A 31 6.377 0.612 -2.683 1.00 1.00 H new ATOM 0 HB2 GLU A 31 5.625 -1.654 -2.568 1.00 1.00 H new ATOM 0 HB3 GLU A 31 7.374 -1.688 -2.473 1.00 1.00 H new ATOM 0 HG2 GLU A 31 6.932 -1.671 0.140 1.00 1.00 H new ATOM 0 HG3 GLU A 31 5.346 -2.254 -0.326 1.00 1.00 H new ATOM 499 N VAL A 32 4.213 0.912 -1.452 1.00 1.00 N ATOM 500 CA VAL A 32 3.030 1.339 -0.718 1.00 1.00 C ATOM 501 C VAL A 32 1.799 0.544 -1.141 1.00 1.00 C ATOM 502 O VAL A 32 1.640 0.209 -2.316 1.00 1.00 O ATOM 503 CB VAL A 32 2.752 2.840 -0.928 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.678 3.680 -0.066 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.890 3.212 -2.396 1.00 1.00 C ATOM 0 H VAL A 32 4.109 0.932 -2.466 1.00 1.00 H new ATOM 0 HA VAL A 32 3.231 1.155 0.337 1.00 1.00 H new ATOM 0 HB VAL A 32 1.726 3.045 -0.623 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.467 4.737 -0.228 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.519 3.435 0.984 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.714 3.472 -0.335 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.690 4.276 -2.522 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.902 2.991 -2.734 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.177 2.636 -2.986 1.00 1.00 H new ATOM 515 N CYS A 33 0.933 0.249 -0.179 1.00 1.00 N ATOM 516 CA CYS A 33 -0.285 -0.494 -0.452 1.00 1.00 C ATOM 517 C CYS A 33 -1.233 0.306 -1.326 1.00 1.00 C ATOM 518 O CYS A 33 -1.267 1.536 -1.254 1.00 1.00 O ATOM 519 CB CYS A 33 -0.974 -0.871 0.850 1.00 1.00 C ATOM 520 SG CYS A 33 -1.241 -2.660 1.075 1.00 1.00 S ATOM 0 H CYS A 33 1.055 0.515 0.798 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.010 -1.402 -0.989 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -0.378 -0.498 1.683 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.938 -0.364 0.896 1.00 1.00 H new ATOM 525 N VAL A 34 -2.011 -0.384 -2.144 1.00 1.00 N ATOM 526 CA VAL A 34 -2.970 0.254 -3.029 1.00 1.00 C ATOM 527 C VAL A 34 -4.200 -0.622 -3.234 1.00 1.00 C ATOM 528 O VAL A 34 -4.072 -1.819 -3.490 1.00 1.00 O ATOM 529 CB VAL A 34 -2.347 0.580 -4.397 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.532 1.863 -4.327 1.00 1.00 C ATOM 531 CG2 VAL A 34 -1.489 -0.570 -4.890 1.00 1.00 C ATOM 0 H VAL A 34 -1.995 -1.402 -2.213 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.270 1.185 -2.548 1.00 1.00 H new ATOM 0 HB VAL A 34 -3.159 0.728 -5.109 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -1.101 2.074 -5.306 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -2.178 2.689 -4.030 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -0.732 1.747 -3.596 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -1.060 -0.315 -5.859 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -0.687 -0.758 -4.176 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -2.103 -1.465 -4.990 1.00 1.00 H new ATOM 541 N PRO A 35 -5.409 -0.046 -3.119 1.00 1.00 N ATOM 542 CA PRO A 35 -6.663 -0.787 -3.288 1.00 1.00 C ATOM 543 C PRO A 35 -6.763 -1.471 -4.646 1.00 1.00 C ATOM 544 O PRO A 35 -6.432 -0.884 -5.676 1.00 1.00 O ATOM 545 CB PRO A 35 -7.736 0.292 -3.153 1.00 1.00 C ATOM 546 CG PRO A 35 -7.021 1.567 -3.408 1.00 1.00 C ATOM 547 CD PRO A 35 -5.670 1.358 -2.810 1.00 1.00 C ATOM 0 HA PRO A 35 -6.755 -1.594 -2.561 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.543 0.140 -3.870 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -8.186 0.282 -2.160 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -6.955 1.780 -4.475 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.534 2.410 -2.946 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.923 2.018 -3.251 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.667 1.546 -1.736 1.00 1.00 H new ATOM 555 N LYS A 36 -7.223 -2.717 -4.634 1.00 1.00 N ATOM 556 CA LYS A 36 -7.374 -3.491 -5.854 1.00 1.00 C ATOM 557 C LYS A 36 -8.497 -2.930 -6.723 1.00 1.00 C ATOM 558 O LYS A 36 -8.337 -2.772 -7.935 1.00 1.00 O ATOM 559 CB LYS A 36 -7.661 -4.952 -5.503 1.00 1.00 C ATOM 560 CG LYS A 36 -9.057 -5.188 -4.951 1.00 1.00 C ATOM 561 CD LYS A 36 -9.243 -6.631 -4.505 1.00 1.00 C ATOM 562 CE LYS A 36 -10.712 -6.971 -4.319 1.00 1.00 C ATOM 563 NZ LYS A 36 -11.186 -6.665 -2.941 1.00 1.00 N ATOM 0 H LYS A 36 -7.498 -3.212 -3.786 1.00 1.00 H new ATOM 0 HA LYS A 36 -6.445 -3.429 -6.421 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -7.525 -5.564 -6.395 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -6.929 -5.290 -4.770 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.234 -4.520 -4.108 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -9.797 -4.943 -5.713 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -8.804 -7.301 -5.244 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.709 -6.795 -3.569 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -11.308 -6.411 -5.040 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -10.869 -8.029 -4.530 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -12.193 -6.912 -2.857 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.636 -7.218 -2.254 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -11.061 -5.651 -2.748 1.00 1.00 H new ATOM 577 N THR A 37 -9.627 -2.634 -6.093 1.00 1.00 N ATOM 578 CA THR A 37 -10.788 -2.090 -6.799 1.00 1.00 C ATOM 579 C THR A 37 -10.390 -0.946 -7.730 1.00 1.00 C ATOM 580 O THR A 37 -10.114 0.164 -7.275 1.00 1.00 O ATOM 581 CB THR A 37 -11.832 -1.602 -5.794 1.00 1.00 C ATOM 582 OG1 THR A 37 -12.976 -1.099 -6.463 1.00 1.00 O ATOM 583 CG2 THR A 37 -11.319 -0.508 -4.883 1.00 1.00 C ATOM 0 H THR A 37 -9.768 -2.761 -5.091 1.00 1.00 H new ATOM 0 HA THR A 37 -11.213 -2.888 -7.407 1.00 1.00 H new ATOM 0 HB THR A 37 -12.079 -2.474 -5.188 1.00 1.00 H new ATOM 0 HG1 THR A 37 -13.633 -0.793 -5.803 1.00 1.00 H new ATOM 0 HG21 THR A 37 -12.109 -0.207 -4.195 1.00 1.00 H new ATOM 0 HG22 THR A 37 -10.465 -0.878 -4.316 1.00 1.00 H new ATOM 0 HG23 THR A 37 -11.013 0.350 -5.481 1.00 1.00 H new ATOM 591 N PRO A 38 -10.354 -1.200 -9.053 1.00 1.00 N ATOM 592 CA PRO A 38 -9.990 -0.187 -10.044 1.00 1.00 C ATOM 593 C PRO A 38 -10.977 0.970 -10.073 1.00 1.00 C ATOM 594 O PRO A 38 -11.683 1.222 -9.094 1.00 1.00 O ATOM 595 CB PRO A 38 -10.016 -0.949 -11.377 1.00 1.00 C ATOM 596 CG PRO A 38 -9.952 -2.387 -10.999 1.00 1.00 C ATOM 597 CD PRO A 38 -10.665 -2.487 -9.685 1.00 1.00 C ATOM 0 HA PRO A 38 -9.023 0.265 -9.822 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -10.923 -0.729 -11.940 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -9.173 -0.669 -12.008 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -10.429 -3.013 -11.753 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -8.919 -2.724 -10.912 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -11.738 -2.625 -9.816 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -10.305 -3.327 -9.092 1.00 1.00 H new ATOM 605 N LYS A 39 -11.027 1.676 -11.199 1.00 1.00 N ATOM 606 CA LYS A 39 -11.931 2.811 -11.351 1.00 1.00 C ATOM 607 C LYS A 39 -13.382 2.381 -11.161 1.00 1.00 C ATOM 608 O LYS A 39 -13.748 1.246 -11.467 1.00 1.00 O ATOM 609 CB LYS A 39 -11.757 3.450 -12.729 1.00 1.00 C ATOM 610 CG LYS A 39 -10.303 3.608 -13.151 1.00 1.00 C ATOM 611 CD LYS A 39 -9.891 2.533 -14.147 1.00 1.00 C ATOM 612 CE LYS A 39 -9.088 3.116 -15.301 1.00 1.00 C ATOM 613 NZ LYS A 39 -9.591 2.645 -16.620 1.00 1.00 N ATOM 0 H LYS A 39 -10.452 1.482 -12.019 1.00 1.00 H new ATOM 0 HA LYS A 39 -11.682 3.544 -10.583 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -12.277 2.843 -13.470 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -12.234 4.430 -12.728 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -10.157 4.592 -13.596 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -9.660 3.557 -12.272 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -9.298 1.773 -13.638 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -10.780 2.037 -14.536 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -9.134 4.204 -15.262 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -8.040 2.837 -15.191 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -9.018 3.064 -17.380 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -9.523 1.608 -16.667 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -10.584 2.933 -16.736 1.00 1.00 H new ATOM 627 N THR A 40 -14.204 3.293 -10.655 1.00 1.00 N ATOM 628 CA THR A 40 -15.616 3.008 -10.425 1.00 1.00 C ATOM 629 C THR A 40 -16.497 3.843 -11.349 1.00 1.00 C ATOM 630 O THR A 40 -16.886 4.960 -10.945 1.00 1.00 O ATOM 631 CB THR A 40 -15.983 3.283 -8.966 1.00 1.00 C ATOM 632 OG1 THR A 40 -14.907 2.949 -8.107 1.00 1.00 O ATOM 633 CG2 THR A 40 -17.200 2.510 -8.500 1.00 1.00 C ATOM 634 OXT THR A 40 -16.790 3.376 -12.470 1.00 1.00 O ATOM 0 H THR A 40 -13.917 4.237 -10.396 1.00 1.00 H new ATOM 0 HA THR A 40 -15.788 1.954 -10.643 1.00 1.00 H new ATOM 0 HB THR A 40 -16.209 4.348 -8.920 1.00 1.00 H new ATOM 0 HG1 THR A 40 -15.160 3.133 -7.178 1.00 1.00 H new ATOM 0 HG21 THR A 40 -17.406 2.750 -7.457 1.00 1.00 H new ATOM 0 HG22 THR A 40 -18.060 2.782 -9.112 1.00 1.00 H new ATOM 0 HG23 THR A 40 -17.010 1.441 -8.595 1.00 1.00 H new TER 642 THR A 40