USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 282 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 53:sc= 0.61 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0649 X(o=-0.065,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -4.59! C(o=-4.6!,f=-5.4!) USER MOD Single : A 26 ASN : amide:sc= -0.732 X(o=-0.73,f=-0.48) USER MOD Single : A 30 GLN : amide:sc= -0.14 K(o=-0.14,f=-3.2!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.0923 X(o=-0.092,f=-0.0086) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.449 0.133 -4.993 1.00 53.55 N ATOM 53 CA TYR A 4 -5.881 1.472 -5.380 1.00 65.53 C ATOM 54 C TYR A 4 -5.041 2.001 -6.539 1.00 72.43 C ATOM 55 O TYR A 4 -3.953 2.539 -6.338 1.00 74.21 O ATOM 56 CB TYR A 4 -5.784 2.426 -4.189 1.00 22.33 C ATOM 57 CG TYR A 4 -6.863 3.484 -4.171 1.00 55.02 C ATOM 58 CD1 TYR A 4 -7.147 4.233 -5.306 1.00 52.54 C ATOM 59 CD2 TYR A 4 -7.599 3.735 -3.020 1.00 10.43 C ATOM 60 CE1 TYR A 4 -8.132 5.202 -5.295 1.00 53.01 C ATOM 61 CE2 TYR A 4 -8.587 4.701 -3.000 1.00 21.24 C ATOM 62 CZ TYR A 4 -8.850 5.432 -4.140 1.00 24.45 C ATOM 63 OH TYR A 4 -9.832 6.395 -4.123 1.00 41.22 O ATOM 0 HA TYR A 4 -6.920 1.412 -5.705 1.00 65.53 H new ATOM 0 HB2 TYR A 4 -5.838 1.848 -3.266 1.00 22.33 H new ATOM 0 HB3 TYR A 4 -4.809 2.913 -4.203 1.00 22.33 H new ATOM 0 HD1 TYR A 4 -6.588 4.055 -6.213 1.00 52.54 H new ATOM 0 HD2 TYR A 4 -7.396 3.165 -2.125 1.00 10.43 H new ATOM 0 HE1 TYR A 4 -8.339 5.776 -6.186 1.00 53.01 H new ATOM 0 HE2 TYR A 4 -9.150 4.883 -2.097 1.00 21.24 H new ATOM 0 HH TYR A 4 -10.242 6.429 -3.233 1.00 41.22 H new ATOM 73 N GLY A 5 -5.557 1.843 -7.755 1.00 3.51 N ATOM 74 CA GLY A 5 -4.843 2.310 -8.929 1.00 52.32 C ATOM 75 C GLY A 5 -4.011 1.220 -9.574 1.00 20.43 C ATOM 76 O GLY A 5 -3.641 1.322 -10.743 1.00 64.32 O ATOM 0 H GLY A 5 -6.456 1.400 -7.947 1.00 3.51 H new ATOM 0 HA2 GLY A 5 -5.558 2.695 -9.656 1.00 52.32 H new ATOM 0 HA3 GLY A 5 -4.194 3.140 -8.649 1.00 52.32 H new ATOM 80 N TRP A 6 -3.715 0.174 -8.810 1.00 11.43 N ATOM 81 CA TRP A 6 -2.919 -0.939 -9.313 1.00 73.34 C ATOM 82 C TRP A 6 -3.529 -2.275 -8.901 1.00 52.51 C ATOM 83 O TRP A 6 -3.312 -2.748 -7.786 1.00 44.51 O ATOM 84 CB TRP A 6 -1.482 -0.840 -8.798 1.00 74.25 C ATOM 85 CG TRP A 6 -0.760 0.380 -9.284 1.00 15.34 C ATOM 86 CD1 TRP A 6 -0.323 1.429 -8.526 1.00 50.11 C ATOM 87 CD2 TRP A 6 -0.394 0.679 -10.635 1.00 72.31 C ATOM 88 NE1 TRP A 6 0.293 2.362 -9.325 1.00 62.44 N ATOM 89 CE2 TRP A 6 0.263 1.924 -10.623 1.00 44.42 C ATOM 90 CE3 TRP A 6 -0.556 0.014 -11.854 1.00 3.22 C ATOM 91 CZ2 TRP A 6 0.756 2.517 -11.783 1.00 25.32 C ATOM 92 CZ3 TRP A 6 -0.066 0.604 -13.004 1.00 31.52 C ATOM 93 CH2 TRP A 6 0.584 1.844 -12.962 1.00 23.01 C ATOM 0 H TRP A 6 -4.014 0.074 -7.840 1.00 11.43 H new ATOM 0 HA TRP A 6 -2.912 -0.884 -10.402 1.00 73.34 H new ATOM 0 HB2 TRP A 6 -1.494 -0.837 -7.708 1.00 74.25 H new ATOM 0 HB3 TRP A 6 -0.930 -1.728 -9.108 1.00 74.25 H new ATOM 0 HD1 TRP A 6 -0.444 1.513 -7.456 1.00 50.11 H new ATOM 0 HE1 TRP A 6 0.705 3.238 -9.004 1.00 62.44 H new ATOM 0 HE3 TRP A 6 -1.055 -0.943 -11.896 1.00 3.22 H new ATOM 0 HZ2 TRP A 6 1.256 3.474 -11.753 1.00 25.32 H new ATOM 0 HZ3 TRP A 6 -0.186 0.100 -13.952 1.00 31.52 H new ATOM 0 HH2 TRP A 6 0.957 2.278 -13.878 1.00 23.01 H new ATOM 104 N GLN A 7 -4.293 -2.877 -9.807 1.00 43.53 N ATOM 105 CA GLN A 7 -4.934 -4.158 -9.536 1.00 1.43 C ATOM 106 C GLN A 7 -3.926 -5.299 -9.618 1.00 22.13 C ATOM 107 O GLN A 7 -2.801 -5.115 -10.081 1.00 30.32 O ATOM 108 CB GLN A 7 -6.077 -4.399 -10.523 1.00 31.11 C ATOM 109 CG GLN A 7 -7.455 -4.156 -9.929 1.00 33.40 C ATOM 110 CD GLN A 7 -8.573 -4.648 -10.828 1.00 1.42 C ATOM 111 OE1 GLN A 7 -8.327 -5.157 -11.922 1.00 11.33 O ATOM 112 NE2 GLN A 7 -9.810 -4.497 -10.370 1.00 73.41 N ATOM 0 H GLN A 7 -4.483 -2.498 -10.735 1.00 43.53 H new ATOM 0 HA GLN A 7 -5.338 -4.127 -8.524 1.00 1.43 H new ATOM 0 HB2 GLN A 7 -5.943 -3.748 -11.387 1.00 31.11 H new ATOM 0 HB3 GLN A 7 -6.023 -5.426 -10.886 1.00 31.11 H new ATOM 0 HG2 GLN A 7 -7.524 -4.657 -8.963 1.00 33.40 H new ATOM 0 HG3 GLN A 7 -7.584 -3.089 -9.745 1.00 33.40 H new ATOM 0 HE21 GLN A 7 -9.967 -4.070 -9.457 1.00 73.41 H new ATOM 0 HE22 GLN A 7 -10.603 -4.808 -10.931 1.00 73.41 H new ATOM 121 N GLY A 8 -4.337 -6.479 -9.164 1.00 73.41 N ATOM 122 CA GLY A 8 -3.458 -7.633 -9.195 1.00 21.43 C ATOM 123 C GLY A 8 -2.460 -7.632 -8.054 1.00 23.01 C ATOM 124 O GLY A 8 -2.052 -6.572 -7.577 1.00 31.12 O ATOM 0 H GLY A 8 -5.263 -6.656 -8.775 1.00 73.41 H new ATOM 0 HA2 GLY A 8 -4.056 -8.543 -9.150 1.00 21.43 H new ATOM 0 HA3 GLY A 8 -2.921 -7.652 -10.143 1.00 21.43 H new ATOM 128 N LEU A 9 -2.065 -8.822 -7.614 1.00 14.34 N ATOM 129 CA LEU A 9 -1.109 -8.954 -6.520 1.00 33.42 C ATOM 130 C LEU A 9 0.209 -8.269 -6.863 1.00 2.41 C ATOM 131 O LEU A 9 0.805 -7.591 -6.025 1.00 13.01 O ATOM 132 CB LEU A 9 -0.863 -10.431 -6.208 1.00 31.52 C ATOM 133 CG LEU A 9 0.364 -10.741 -5.349 1.00 13.30 C ATOM 134 CD1 LEU A 9 0.219 -10.119 -3.969 1.00 4.23 C ATOM 135 CD2 LEU A 9 0.573 -12.244 -5.239 1.00 51.04 C ATOM 0 H LEU A 9 -2.392 -9.709 -7.998 1.00 14.34 H new ATOM 0 HA LEU A 9 -1.531 -8.468 -5.640 1.00 33.42 H new ATOM 0 HB2 LEU A 9 -1.744 -10.827 -5.703 1.00 31.52 H new ATOM 0 HB3 LEU A 9 -0.767 -10.970 -7.151 1.00 31.52 H new ATOM 0 HG LEU A 9 1.240 -10.307 -5.831 1.00 13.30 H new ATOM 0 HD11 LEU A 9 1.101 -10.350 -3.371 1.00 4.23 H new ATOM 0 HD12 LEU A 9 0.119 -9.038 -4.066 1.00 4.23 H new ATOM 0 HD13 LEU A 9 -0.667 -10.523 -3.479 1.00 4.23 H new ATOM 0 HD21 LEU A 9 1.450 -12.445 -4.624 1.00 51.04 H new ATOM 0 HD22 LEU A 9 -0.304 -12.701 -4.780 1.00 51.04 H new ATOM 0 HD23 LEU A 9 0.723 -12.664 -6.234 1.00 51.04 H new ATOM 147 N TYR A 10 0.659 -8.448 -8.100 1.00 54.50 N ATOM 148 CA TYR A 10 1.907 -7.846 -8.554 1.00 72.32 C ATOM 149 C TYR A 10 1.763 -6.334 -8.696 1.00 22.00 C ATOM 150 O TYR A 10 2.741 -5.593 -8.590 1.00 13.35 O ATOM 151 CB TYR A 10 2.335 -8.457 -9.890 1.00 11.51 C ATOM 152 CG TYR A 10 2.237 -9.965 -9.925 1.00 43.04 C ATOM 153 CD1 TYR A 10 2.671 -10.735 -8.853 1.00 50.50 C ATOM 154 CD2 TYR A 10 1.710 -10.621 -11.031 1.00 42.44 C ATOM 155 CE1 TYR A 10 2.584 -12.113 -8.882 1.00 3.13 C ATOM 156 CE2 TYR A 10 1.618 -11.999 -11.068 1.00 43.42 C ATOM 157 CZ TYR A 10 2.057 -12.740 -9.991 1.00 62.22 C ATOM 158 OH TYR A 10 1.968 -14.113 -10.023 1.00 72.01 O ATOM 0 H TYR A 10 0.178 -9.005 -8.806 1.00 54.50 H new ATOM 0 HA TYR A 10 2.673 -8.050 -7.806 1.00 72.32 H new ATOM 0 HB2 TYR A 10 1.715 -8.042 -10.685 1.00 11.51 H new ATOM 0 HB3 TYR A 10 3.363 -8.163 -10.102 1.00 11.51 H new ATOM 0 HD1 TYR A 10 3.084 -10.248 -7.982 1.00 50.50 H new ATOM 0 HD2 TYR A 10 1.366 -10.043 -11.876 1.00 42.44 H new ATOM 0 HE1 TYR A 10 2.927 -12.696 -8.040 1.00 3.13 H new ATOM 0 HE2 TYR A 10 1.205 -12.493 -11.935 1.00 43.42 H new ATOM 0 HH TYR A 10 1.573 -14.395 -10.874 1.00 72.01 H new ATOM 168 N CYS A 11 0.537 -5.883 -8.936 1.00 53.24 N ATOM 169 CA CYS A 11 0.262 -4.460 -9.093 1.00 11.31 C ATOM 170 C CYS A 11 0.993 -3.895 -10.307 1.00 41.14 C ATOM 171 O CYS A 11 1.936 -3.116 -10.170 1.00 42.51 O ATOM 172 CB CYS A 11 0.678 -3.697 -7.833 1.00 74.14 C ATOM 173 SG CYS A 11 0.046 -4.419 -6.285 1.00 14.33 S ATOM 0 H CYS A 11 -0.283 -6.483 -9.026 1.00 53.24 H new ATOM 0 HA CYS A 11 -0.810 -4.338 -9.247 1.00 11.31 H new ATOM 0 HB2 CYS A 11 1.766 -3.660 -7.786 1.00 74.14 H new ATOM 0 HB3 CYS A 11 0.327 -2.668 -7.912 1.00 74.14 H new ATOM 0 HG CYS A 11 0.370 -5.677 -6.229 1.00 14.33 H new ATOM 178 N ASP A 12 0.551 -4.293 -11.495 1.00 60.30 N ATOM 179 CA ASP A 12 1.162 -3.826 -12.734 1.00 73.42 C ATOM 180 C ASP A 12 0.130 -3.141 -13.624 1.00 14.51 C ATOM 181 O ASP A 12 0.438 -2.171 -14.318 1.00 31.24 O ATOM 182 CB ASP A 12 1.803 -4.995 -13.484 1.00 22.23 C ATOM 183 CG ASP A 12 0.801 -6.077 -13.836 1.00 21.14 C ATOM 184 OD1 ASP A 12 0.221 -6.674 -12.904 1.00 44.35 O ATOM 185 OD2 ASP A 12 0.597 -6.328 -15.042 1.00 43.21 O ATOM 0 H ASP A 12 -0.228 -4.938 -11.626 1.00 60.30 H new ATOM 0 HA ASP A 12 1.934 -3.101 -12.478 1.00 73.42 H new ATOM 0 HB2 ASP A 12 2.269 -4.625 -14.397 1.00 22.23 H new ATOM 0 HB3 ASP A 12 2.596 -5.424 -12.872 1.00 22.23 H new ATOM 190 N LYS A 13 -1.097 -3.651 -13.600 1.00 0.31 N ATOM 191 CA LYS A 13 -2.176 -3.088 -14.404 1.00 21.45 C ATOM 192 C LYS A 13 -2.842 -1.923 -13.680 1.00 54.41 C ATOM 193 O LYS A 13 -3.049 -1.968 -12.467 1.00 0.10 O ATOM 194 CB LYS A 13 -3.215 -4.165 -14.724 1.00 13.00 C ATOM 195 CG LYS A 13 -2.757 -5.158 -15.778 1.00 53.01 C ATOM 196 CD LYS A 13 -3.318 -6.546 -15.517 1.00 64.14 C ATOM 197 CE LYS A 13 -4.474 -6.865 -16.453 1.00 20.15 C ATOM 198 NZ LYS A 13 -5.733 -6.193 -16.027 1.00 30.41 N ATOM 0 H LYS A 13 -1.369 -4.454 -13.032 1.00 0.31 H new ATOM 0 HA LYS A 13 -1.748 -2.717 -15.335 1.00 21.45 H new ATOM 0 HB2 LYS A 13 -3.459 -4.705 -13.809 1.00 13.00 H new ATOM 0 HB3 LYS A 13 -4.132 -3.684 -15.064 1.00 13.00 H new ATOM 0 HG2 LYS A 13 -3.073 -4.816 -16.763 1.00 53.01 H new ATOM 0 HG3 LYS A 13 -1.668 -5.201 -15.790 1.00 53.01 H new ATOM 0 HD2 LYS A 13 -2.530 -7.288 -15.644 1.00 64.14 H new ATOM 0 HD3 LYS A 13 -3.656 -6.614 -14.483 1.00 64.14 H new ATOM 0 HE2 LYS A 13 -4.219 -6.551 -17.465 1.00 20.15 H new ATOM 0 HE3 LYS A 13 -4.630 -7.943 -16.483 1.00 20.15 H new ATOM 0 HZ1 LYS A 13 -6.497 -6.435 -16.690 1.00 30.41 H new ATOM 0 HZ2 LYS A 13 -5.990 -6.511 -15.071 1.00 30.41 H new ATOM 0 HZ3 LYS A 13 -5.592 -5.163 -16.022 1.00 30.41 H new ATOM 212 N CYS A 14 -3.178 -0.880 -14.432 1.00 53.21 N ATOM 213 CA CYS A 14 -3.823 0.298 -13.863 1.00 63.24 C ATOM 214 C CYS A 14 -5.327 0.273 -14.121 1.00 24.31 C ATOM 215 O CYS A 14 -5.967 1.320 -14.220 1.00 70.31 O ATOM 216 CB CYS A 14 -3.214 1.572 -14.452 1.00 55.23 C ATOM 217 SG CYS A 14 -3.642 1.861 -16.199 1.00 44.25 S ATOM 0 H CYS A 14 -3.014 -0.826 -15.437 1.00 53.21 H new ATOM 0 HA CYS A 14 -3.657 0.288 -12.786 1.00 63.24 H new ATOM 0 HB2 CYS A 14 -3.545 2.427 -13.862 1.00 55.23 H new ATOM 0 HB3 CYS A 14 -2.129 1.520 -14.358 1.00 55.23 H new ATOM 222 N ILE A 15 -5.883 -0.929 -14.228 1.00 22.22 N ATOM 223 CA ILE A 15 -7.311 -1.091 -14.472 1.00 43.42 C ATOM 224 C ILE A 15 -7.753 -0.294 -15.695 1.00 65.01 C ATOM 225 O ILE A 15 -8.347 0.778 -15.587 1.00 14.44 O ATOM 226 CB ILE A 15 -8.144 -0.646 -13.256 1.00 21.24 C ATOM 227 CG1 ILE A 15 -7.372 -0.903 -11.960 1.00 22.42 C ATOM 228 CG2 ILE A 15 -9.481 -1.373 -13.235 1.00 45.52 C ATOM 229 CD1 ILE A 15 -8.155 -0.562 -10.712 1.00 33.13 C ATOM 0 H ILE A 15 -5.366 -1.805 -14.150 1.00 22.22 H new ATOM 0 HA ILE A 15 -7.482 -2.153 -14.651 1.00 43.42 H new ATOM 0 HB ILE A 15 -8.335 0.424 -13.337 1.00 21.24 H new ATOM 0 HG12 ILE A 15 -7.082 -1.953 -11.922 1.00 22.42 H new ATOM 0 HG13 ILE A 15 -6.452 -0.319 -11.973 1.00 22.42 H new ATOM 0 HG21 ILE A 15 -10.058 -1.048 -12.370 1.00 45.52 H new ATOM 0 HG22 ILE A 15 -10.034 -1.145 -14.146 1.00 45.52 H new ATOM 0 HG23 ILE A 15 -9.310 -2.448 -13.174 1.00 45.52 H new ATOM 0 HD11 ILE A 15 -7.546 -0.769 -9.832 1.00 33.13 H new ATOM 0 HD12 ILE A 15 -8.422 0.495 -10.728 1.00 33.13 H new ATOM 0 HD13 ILE A 15 -9.062 -1.165 -10.675 1.00 33.13 H new ATOM 241 N PRO A 16 -7.457 -0.830 -16.889 1.00 33.03 N ATOM 242 CA PRO A 16 -7.817 -0.187 -18.156 1.00 71.00 C ATOM 243 C PRO A 16 -9.321 -0.206 -18.410 1.00 24.34 C ATOM 244 O PRO A 16 -9.843 0.613 -19.166 1.00 73.10 O ATOM 245 CB PRO A 16 -7.087 -1.033 -19.203 1.00 14.24 C ATOM 246 CG PRO A 16 -6.924 -2.368 -18.563 1.00 60.53 C ATOM 247 CD PRO A 16 -6.750 -2.105 -17.093 1.00 70.30 C ATOM 0 HA PRO A 16 -7.540 0.867 -18.171 1.00 71.00 H new ATOM 0 HB2 PRO A 16 -7.662 -1.104 -20.126 1.00 14.24 H new ATOM 0 HB3 PRO A 16 -6.122 -0.597 -19.462 1.00 14.24 H new ATOM 0 HG2 PRO A 16 -7.795 -2.997 -18.746 1.00 60.53 H new ATOM 0 HG3 PRO A 16 -6.060 -2.893 -18.970 1.00 60.53 H new ATOM 0 HD2 PRO A 16 -7.179 -2.904 -16.488 1.00 70.30 H new ATOM 0 HD3 PRO A 16 -5.697 -2.029 -16.820 1.00 70.30 H new ATOM 255 N HIS A 17 -10.012 -1.146 -17.772 1.00 64.22 N ATOM 256 CA HIS A 17 -11.456 -1.271 -17.928 1.00 54.03 C ATOM 257 C HIS A 17 -12.140 0.082 -17.756 1.00 73.05 C ATOM 258 O HIS A 17 -12.761 0.612 -18.678 1.00 14.32 O ATOM 259 CB HIS A 17 -12.016 -2.270 -16.915 1.00 64.54 C ATOM 260 CG HIS A 17 -12.341 -3.607 -17.509 1.00 42.51 C ATOM 261 ND1 HIS A 17 -13.390 -4.388 -17.074 1.00 31.20 N ATOM 262 CD2 HIS A 17 -11.749 -4.298 -18.511 1.00 41.32 C ATOM 263 CE1 HIS A 17 -13.429 -5.503 -17.781 1.00 64.15 C ATOM 264 NE2 HIS A 17 -12.444 -5.473 -18.661 1.00 5.21 N ATOM 0 H HIS A 17 -9.595 -1.832 -17.143 1.00 64.22 H new ATOM 0 HA HIS A 17 -11.657 -1.635 -18.935 1.00 54.03 H new ATOM 0 HB2 HIS A 17 -11.292 -2.405 -16.112 1.00 64.54 H new ATOM 0 HB3 HIS A 17 -12.917 -1.853 -16.465 1.00 64.54 H new ATOM 0 HD2 HIS A 17 -10.890 -3.984 -19.086 1.00 41.32 H new ATOM 0 HE1 HIS A 17 -14.144 -6.303 -17.660 1.00 64.15 H new ATOM 0 HE2 HIS A 17 -12.234 -6.204 -19.341 1.00 5.21 H new ATOM 272 N PRO A 18 -12.026 0.655 -16.549 1.00 23.40 N ATOM 273 CA PRO A 18 -12.627 1.953 -16.228 1.00 64.41 C ATOM 274 C PRO A 18 -11.936 3.105 -16.949 1.00 3.22 C ATOM 275 O PRO A 18 -11.078 3.781 -16.381 1.00 35.42 O ATOM 276 CB PRO A 18 -12.427 2.072 -14.715 1.00 71.51 C ATOM 277 CG PRO A 18 -11.244 1.215 -14.421 1.00 11.35 C ATOM 278 CD PRO A 18 -11.300 0.079 -15.404 1.00 51.21 C ATOM 0 HA PRO A 18 -13.670 2.008 -16.539 1.00 64.41 H new ATOM 0 HB2 PRO A 18 -12.250 3.106 -14.419 1.00 71.51 H new ATOM 0 HB3 PRO A 18 -13.308 1.731 -14.171 1.00 71.51 H new ATOM 0 HG2 PRO A 18 -10.317 1.779 -14.529 1.00 11.35 H new ATOM 0 HG3 PRO A 18 -11.275 0.846 -13.396 1.00 11.35 H new ATOM 0 HD2 PRO A 18 -10.303 -0.256 -15.688 1.00 51.21 H new ATOM 0 HD3 PRO A 18 -11.821 -0.785 -14.991 1.00 51.21 H new ATOM 286 N GLY A 19 -12.315 3.325 -18.204 1.00 52.10 N ATOM 287 CA GLY A 19 -11.722 4.397 -18.981 1.00 41.44 C ATOM 288 C GLY A 19 -11.288 3.942 -20.360 1.00 42.15 C ATOM 289 O GLY A 19 -11.105 4.759 -21.263 1.00 45.23 O ATOM 0 H GLY A 19 -13.022 2.780 -18.696 1.00 52.10 H new ATOM 0 HA2 GLY A 19 -12.441 5.211 -19.080 1.00 41.44 H new ATOM 0 HA3 GLY A 19 -10.860 4.796 -18.446 1.00 41.44 H new ATOM 293 N CYS A 20 -11.121 2.634 -20.525 1.00 10.13 N ATOM 294 CA CYS A 20 -10.703 2.070 -21.803 1.00 14.43 C ATOM 295 C CYS A 20 -11.244 0.654 -21.975 1.00 60.21 C ATOM 296 O CYS A 20 -11.931 0.129 -21.099 1.00 31.12 O ATOM 297 CB CYS A 20 -9.177 2.062 -21.906 1.00 20.44 C ATOM 298 SG CYS A 20 -8.488 3.455 -22.855 1.00 3.42 S ATOM 0 H CYS A 20 -11.269 1.944 -19.789 1.00 10.13 H new ATOM 0 HA CYS A 20 -11.110 2.694 -22.598 1.00 14.43 H new ATOM 0 HB2 CYS A 20 -8.756 2.078 -20.901 1.00 20.44 H new ATOM 0 HB3 CYS A 20 -8.860 1.128 -22.370 1.00 20.44 H new ATOM 303 N VAL A 21 -10.928 0.040 -23.111 1.00 52.01 N ATOM 304 CA VAL A 21 -11.380 -1.316 -23.399 1.00 14.03 C ATOM 305 C VAL A 21 -10.210 -2.293 -23.416 1.00 35.45 C ATOM 306 O VAL A 21 -10.259 -3.348 -22.782 1.00 35.21 O ATOM 307 CB VAL A 21 -12.115 -1.388 -24.751 1.00 3.13 C ATOM 308 CG1 VAL A 21 -12.741 -2.760 -24.946 1.00 65.43 C ATOM 309 CG2 VAL A 21 -13.168 -0.294 -24.843 1.00 71.42 C ATOM 0 H VAL A 21 -10.361 0.460 -23.847 1.00 52.01 H new ATOM 0 HA VAL A 21 -12.071 -1.595 -22.603 1.00 14.03 H new ATOM 0 HB VAL A 21 -11.389 -1.230 -25.549 1.00 3.13 H new ATOM 0 HG11 VAL A 21 -13.256 -2.792 -25.906 1.00 65.43 H new ATOM 0 HG12 VAL A 21 -11.962 -3.522 -24.927 1.00 65.43 H new ATOM 0 HG13 VAL A 21 -13.455 -2.951 -24.145 1.00 65.43 H new ATOM 0 HG21 VAL A 21 -13.678 -0.359 -25.804 1.00 71.42 H new ATOM 0 HG22 VAL A 21 -13.893 -0.418 -24.039 1.00 71.42 H new ATOM 0 HG23 VAL A 21 -12.689 0.681 -24.752 1.00 71.42 H new ATOM 319 N HIS A 22 -9.158 -1.936 -24.145 1.00 10.35 N ATOM 320 CA HIS A 22 -7.974 -2.781 -24.243 1.00 65.13 C ATOM 321 C HIS A 22 -6.711 -1.934 -24.376 1.00 73.45 C ATOM 322 O HIS A 22 -6.766 -0.707 -24.315 1.00 1.12 O ATOM 323 CB HIS A 22 -8.095 -3.728 -25.438 1.00 0.13 C ATOM 324 CG HIS A 22 -9.362 -4.526 -25.443 1.00 33.01 C ATOM 325 ND1 HIS A 22 -9.654 -5.482 -24.493 1.00 2.44 N ATOM 326 CD2 HIS A 22 -10.418 -4.505 -26.290 1.00 32.25 C ATOM 327 CE1 HIS A 22 -10.833 -6.015 -24.755 1.00 73.33 C ATOM 328 NE2 HIS A 22 -11.319 -5.440 -25.841 1.00 4.24 N ATOM 0 H HIS A 22 -9.101 -1.067 -24.677 1.00 10.35 H new ATOM 0 HA HIS A 22 -7.901 -3.369 -23.328 1.00 65.13 H new ATOM 0 HB2 HIS A 22 -8.037 -3.147 -26.359 1.00 0.13 H new ATOM 0 HB3 HIS A 22 -7.245 -4.411 -25.438 1.00 0.13 H new ATOM 0 HD2 HIS A 22 -10.531 -3.871 -27.157 1.00 32.25 H new ATOM 0 HE1 HIS A 22 -11.318 -6.790 -24.179 1.00 73.33 H new ATOM 0 HE2 HIS A 22 -12.217 -5.655 -26.275 1.00 4.24 H new ATOM 336 N GLY A 23 -5.574 -2.600 -24.559 1.00 15.42 N ATOM 337 CA GLY A 23 -4.315 -1.892 -24.697 1.00 20.13 C ATOM 338 C GLY A 23 -3.424 -2.052 -23.481 1.00 21.31 C ATOM 339 O GLY A 23 -3.357 -3.131 -22.890 1.00 42.32 O ATOM 0 H GLY A 23 -5.503 -3.616 -24.614 1.00 15.42 H new ATOM 0 HA2 GLY A 23 -3.790 -2.259 -25.579 1.00 20.13 H new ATOM 0 HA3 GLY A 23 -4.513 -0.833 -24.862 1.00 20.13 H new ATOM 343 N ILE A 24 -2.737 -0.978 -23.107 1.00 61.12 N ATOM 344 CA ILE A 24 -1.845 -1.005 -21.954 1.00 73.15 C ATOM 345 C ILE A 24 -1.777 0.361 -21.280 1.00 61.03 C ATOM 346 O ILE A 24 -2.496 1.287 -21.655 1.00 52.43 O ATOM 347 CB ILE A 24 -0.423 -1.440 -22.353 1.00 63.02 C ATOM 348 CG1 ILE A 24 0.208 -0.404 -23.286 1.00 61.32 C ATOM 349 CG2 ILE A 24 -0.454 -2.809 -23.016 1.00 44.02 C ATOM 350 CD1 ILE A 24 1.402 0.303 -22.685 1.00 23.12 C ATOM 0 H ILE A 24 -2.781 -0.078 -23.585 1.00 61.12 H new ATOM 0 HA ILE A 24 -2.255 -1.733 -21.254 1.00 73.15 H new ATOM 0 HB ILE A 24 0.186 -1.508 -21.452 1.00 63.02 H new ATOM 0 HG12 ILE A 24 0.514 -0.897 -24.209 1.00 61.32 H new ATOM 0 HG13 ILE A 24 -0.545 0.337 -23.555 1.00 61.32 H new ATOM 0 HG21 ILE A 24 0.559 -3.102 -23.292 1.00 44.02 H new ATOM 0 HG22 ILE A 24 -0.867 -3.540 -22.321 1.00 44.02 H new ATOM 0 HG23 ILE A 24 -1.076 -2.766 -23.910 1.00 44.02 H new ATOM 0 HD11 ILE A 24 1.798 1.022 -23.402 1.00 23.12 H new ATOM 0 HD12 ILE A 24 1.097 0.825 -21.778 1.00 23.12 H new ATOM 0 HD13 ILE A 24 2.173 -0.428 -22.441 1.00 23.12 H new ATOM 362 N CYS A 25 -0.906 0.480 -20.284 1.00 21.12 N ATOM 363 CA CYS A 25 -0.741 1.733 -19.557 1.00 32.21 C ATOM 364 C CYS A 25 0.468 1.668 -18.628 1.00 34.22 C ATOM 365 O CYS A 25 0.761 0.624 -18.046 1.00 53.22 O ATOM 366 CB CYS A 25 -2.002 2.048 -18.750 1.00 12.21 C ATOM 367 SG CYS A 25 -2.279 0.932 -17.337 1.00 2.43 S ATOM 0 H CYS A 25 -0.303 -0.277 -19.962 1.00 21.12 H new ATOM 0 HA CYS A 25 -0.575 2.527 -20.285 1.00 32.21 H new ATOM 0 HB2 CYS A 25 -1.939 3.072 -18.383 1.00 12.21 H new ATOM 0 HB3 CYS A 25 -2.866 1.999 -19.413 1.00 12.21 H new ATOM 372 N ASN A 26 1.165 2.791 -18.494 1.00 1.21 N ATOM 373 CA ASN A 26 2.342 2.862 -17.636 1.00 44.30 C ATOM 374 C ASN A 26 2.134 3.870 -16.509 1.00 63.33 C ATOM 375 O ASN A 26 3.091 4.457 -16.005 1.00 33.02 O ATOM 376 CB ASN A 26 3.575 3.246 -18.457 1.00 61.11 C ATOM 377 CG ASN A 26 4.865 3.075 -17.678 1.00 32.01 C ATOM 378 OD1 ASN A 26 5.292 1.954 -17.402 1.00 3.03 O ATOM 379 ND2 ASN A 26 5.491 4.190 -17.319 1.00 63.43 N ATOM 0 H ASN A 26 0.935 3.664 -18.968 1.00 1.21 H new ATOM 0 HA ASN A 26 2.499 1.878 -17.195 1.00 44.30 H new ATOM 0 HB2 ASN A 26 3.614 2.633 -19.358 1.00 61.11 H new ATOM 0 HB3 ASN A 26 3.484 4.283 -18.781 1.00 61.11 H new ATOM 0 HD21 ASN A 26 6.363 4.138 -16.792 1.00 63.43 H new ATOM 0 HD22 ASN A 26 5.100 5.098 -17.570 1.00 63.43 H new ATOM 386 N GLU A 27 0.878 4.063 -16.120 1.00 50.11 N ATOM 387 CA GLU A 27 0.545 5.000 -15.053 1.00 61.41 C ATOM 388 C GLU A 27 -0.859 4.735 -14.516 1.00 5.53 C ATOM 389 O GLU A 27 -1.690 4.100 -15.165 1.00 2.32 O ATOM 390 CB GLU A 27 0.647 6.440 -15.559 1.00 12.24 C ATOM 391 CG GLU A 27 1.891 7.168 -15.077 1.00 71.33 C ATOM 392 CD GLU A 27 1.800 8.669 -15.269 1.00 53.11 C ATOM 393 OE1 GLU A 27 0.984 9.307 -14.571 1.00 5.35 O ATOM 394 OE2 GLU A 27 2.543 9.206 -16.117 1.00 74.32 O ATOM 0 H GLU A 27 0.075 3.584 -16.527 1.00 50.11 H new ATOM 0 HA GLU A 27 1.259 4.857 -14.242 1.00 61.41 H new ATOM 0 HB2 GLU A 27 0.639 6.435 -16.649 1.00 12.24 H new ATOM 0 HB3 GLU A 27 -0.235 6.993 -15.236 1.00 12.24 H new ATOM 0 HG2 GLU A 27 2.049 6.950 -14.021 1.00 71.33 H new ATOM 0 HG3 GLU A 27 2.760 6.789 -15.614 1.00 71.33 H new ATOM 401 N PRO A 28 -1.130 5.234 -13.300 1.00 63.13 N ATOM 402 CA PRO A 28 -2.432 5.065 -12.648 1.00 24.01 C ATOM 403 C PRO A 28 -3.531 5.870 -13.331 1.00 53.43 C ATOM 404 O PRO A 28 -3.439 7.093 -13.444 1.00 35.22 O ATOM 405 CB PRO A 28 -2.188 5.588 -11.230 1.00 73.10 C ATOM 406 CG PRO A 28 -1.054 6.544 -11.368 1.00 55.44 C ATOM 407 CD PRO A 28 -0.187 6.001 -12.470 1.00 4.23 C ATOM 0 HA PRO A 28 -2.775 4.031 -12.683 1.00 24.01 H new ATOM 0 HB2 PRO A 28 -3.075 6.081 -10.832 1.00 73.10 H new ATOM 0 HB3 PRO A 28 -1.940 4.776 -10.546 1.00 73.10 H new ATOM 0 HG2 PRO A 28 -1.414 7.544 -11.611 1.00 55.44 H new ATOM 0 HG3 PRO A 28 -0.495 6.624 -10.435 1.00 55.44 H new ATOM 0 HD2 PRO A 28 0.289 6.801 -13.037 1.00 4.23 H new ATOM 0 HD3 PRO A 28 0.610 5.369 -12.079 1.00 4.23 H new ATOM 415 N TRP A 29 -4.570 5.178 -13.785 1.00 42.12 N ATOM 416 CA TRP A 29 -5.688 5.830 -14.457 1.00 41.24 C ATOM 417 C TRP A 29 -5.232 6.497 -15.750 1.00 64.15 C ATOM 418 O TRP A 29 -5.168 7.723 -15.837 1.00 60.22 O ATOM 419 CB TRP A 29 -6.331 6.866 -13.534 1.00 43.41 C ATOM 420 CG TRP A 29 -6.589 6.350 -12.151 1.00 14.20 C ATOM 421 CD1 TRP A 29 -6.260 6.959 -10.974 1.00 5.21 C ATOM 422 CD2 TRP A 29 -7.230 5.118 -11.802 1.00 14.50 C ATOM 423 NE1 TRP A 29 -6.657 6.180 -9.914 1.00 41.01 N ATOM 424 CE2 TRP A 29 -7.256 5.046 -10.395 1.00 42.14 C ATOM 425 CE3 TRP A 29 -7.787 4.071 -12.540 1.00 72.14 C ATOM 426 CZ2 TRP A 29 -7.815 3.967 -9.716 1.00 2.01 C ATOM 427 CZ3 TRP A 29 -8.341 3.001 -11.864 1.00 74.45 C ATOM 428 CH2 TRP A 29 -8.353 2.955 -10.464 1.00 43.30 C ATOM 0 H TRP A 29 -4.661 4.166 -13.700 1.00 42.12 H new ATOM 0 HA TRP A 29 -6.426 5.067 -14.704 1.00 41.24 H new ATOM 0 HB2 TRP A 29 -5.682 7.740 -13.473 1.00 43.41 H new ATOM 0 HB3 TRP A 29 -7.272 7.198 -13.972 1.00 43.41 H new ATOM 0 HD1 TRP A 29 -5.761 7.913 -10.889 1.00 5.21 H new ATOM 0 HE1 TRP A 29 -6.527 6.409 -8.929 1.00 41.01 H new ATOM 0 HE3 TRP A 29 -7.785 4.097 -13.620 1.00 72.14 H new ATOM 0 HZ2 TRP A 29 -7.824 3.930 -8.637 1.00 2.01 H new ATOM 0 HZ3 TRP A 29 -8.773 2.185 -12.425 1.00 74.45 H new ATOM 0 HH2 TRP A 29 -8.795 2.105 -9.966 1.00 43.30 H new ATOM 439 N GLN A 30 -4.916 5.682 -16.752 1.00 3.21 N ATOM 440 CA GLN A 30 -4.465 6.195 -18.040 1.00 41.12 C ATOM 441 C GLN A 30 -4.988 5.331 -19.183 1.00 41.53 C ATOM 442 O GLN A 30 -5.681 4.339 -18.958 1.00 61.35 O ATOM 443 CB GLN A 30 -2.937 6.250 -18.085 1.00 1.13 C ATOM 444 CG GLN A 30 -2.364 7.596 -17.670 1.00 31.32 C ATOM 445 CD GLN A 30 -1.308 8.102 -18.632 1.00 25.11 C ATOM 446 OE1 GLN A 30 -0.165 7.642 -18.616 1.00 13.35 O ATOM 447 NE2 GLN A 30 -1.684 9.054 -19.478 1.00 21.14 N ATOM 0 H GLN A 30 -4.964 4.665 -16.696 1.00 3.21 H new ATOM 0 HA GLN A 30 -4.861 7.203 -18.160 1.00 41.12 H new ATOM 0 HB2 GLN A 30 -2.534 5.476 -17.431 1.00 1.13 H new ATOM 0 HB3 GLN A 30 -2.603 6.019 -19.096 1.00 1.13 H new ATOM 0 HG2 GLN A 30 -3.171 8.326 -17.606 1.00 31.32 H new ATOM 0 HG3 GLN A 30 -1.931 7.511 -16.673 1.00 31.32 H new ATOM 0 HE21 GLN A 30 -2.641 9.406 -19.457 1.00 21.14 H new ATOM 0 HE22 GLN A 30 -1.016 9.433 -20.149 1.00 21.14 H new ATOM 456 N CYS A 31 -4.652 5.716 -20.410 1.00 72.21 N ATOM 457 CA CYS A 31 -5.088 4.978 -21.589 1.00 72.24 C ATOM 458 C CYS A 31 -4.031 5.035 -22.689 1.00 11.25 C ATOM 459 O CYS A 31 -3.728 6.105 -23.219 1.00 75.21 O ATOM 460 CB CYS A 31 -6.412 5.542 -22.110 1.00 3.24 C ATOM 461 SG CYS A 31 -7.889 4.790 -21.355 1.00 21.35 S ATOM 0 H CYS A 31 -4.079 6.535 -20.613 1.00 72.21 H new ATOM 0 HA CYS A 31 -5.232 3.937 -21.301 1.00 72.24 H new ATOM 0 HB2 CYS A 31 -6.433 6.617 -21.930 1.00 3.24 H new ATOM 0 HB3 CYS A 31 -6.456 5.399 -23.190 1.00 3.24 H new ATOM 466 N LEU A 32 -3.473 3.878 -23.026 1.00 31.33 N ATOM 467 CA LEU A 32 -2.450 3.795 -24.062 1.00 62.10 C ATOM 468 C LEU A 32 -2.759 2.669 -25.044 1.00 52.50 C ATOM 469 O LEU A 32 -2.574 1.492 -24.734 1.00 40.22 O ATOM 470 CB LEU A 32 -1.074 3.573 -23.431 1.00 60.13 C ATOM 471 CG LEU A 32 -0.614 4.635 -22.432 1.00 53.33 C ATOM 472 CD1 LEU A 32 0.751 4.279 -21.865 1.00 42.52 C ATOM 473 CD2 LEU A 32 -0.579 6.007 -23.091 1.00 35.23 C ATOM 0 H LEU A 32 -3.712 2.984 -22.597 1.00 31.33 H new ATOM 0 HA LEU A 32 -2.445 4.738 -24.609 1.00 62.10 H new ATOM 0 HB2 LEU A 32 -1.080 2.607 -22.927 1.00 60.13 H new ATOM 0 HB3 LEU A 32 -0.336 3.511 -24.230 1.00 60.13 H new ATOM 0 HG LEU A 32 -1.329 4.667 -21.610 1.00 53.33 H new ATOM 0 HD11 LEU A 32 1.062 5.046 -21.156 1.00 42.52 H new ATOM 0 HD12 LEU A 32 0.694 3.317 -21.356 1.00 42.52 H new ATOM 0 HD13 LEU A 32 1.477 4.218 -22.676 1.00 42.52 H new ATOM 0 HD21 LEU A 32 -0.249 6.751 -22.366 1.00 35.23 H new ATOM 0 HD22 LEU A 32 0.114 5.989 -23.932 1.00 35.23 H new ATOM 0 HD23 LEU A 32 -1.576 6.265 -23.448 1.00 35.23 H new ATOM 485 N CYS A 33 -3.230 3.039 -26.231 1.00 4.25 N ATOM 486 CA CYS A 33 -3.563 2.062 -27.260 1.00 12.13 C ATOM 487 C CYS A 33 -2.324 1.668 -28.058 1.00 42.10 C ATOM 488 O CYS A 33 -1.278 2.308 -27.954 1.00 40.14 O ATOM 489 CB CYS A 33 -4.631 2.625 -28.200 1.00 32.23 C ATOM 490 SG CYS A 33 -6.046 3.391 -27.344 1.00 65.25 S ATOM 0 H CYS A 33 -3.389 4.009 -26.503 1.00 4.25 H new ATOM 0 HA CYS A 33 -3.954 1.172 -26.768 1.00 12.13 H new ATOM 0 HB2 CYS A 33 -4.171 3.366 -28.853 1.00 32.23 H new ATOM 0 HB3 CYS A 33 -4.998 1.821 -28.839 1.00 32.23 H new ATOM 495 N GLU A 34 -2.451 0.611 -28.854 1.00 24.11 N ATOM 496 CA GLU A 34 -1.341 0.132 -29.669 1.00 65.21 C ATOM 497 C GLU A 34 -1.543 0.502 -31.136 1.00 32.43 C ATOM 498 O GLU A 34 -2.629 0.922 -31.538 1.00 45.12 O ATOM 499 CB GLU A 34 -1.194 -1.385 -29.530 1.00 2.12 C ATOM 500 CG GLU A 34 0.225 -1.833 -29.221 1.00 33.32 C ATOM 501 CD GLU A 34 0.330 -3.331 -29.010 1.00 62.33 C ATOM 502 OE1 GLU A 34 -0.303 -3.843 -28.063 1.00 0.41 O ATOM 503 OE2 GLU A 34 1.045 -3.992 -29.792 1.00 44.10 O ATOM 0 H GLU A 34 -3.311 0.071 -28.952 1.00 24.11 H new ATOM 0 HA GLU A 34 -0.429 0.612 -29.313 1.00 65.21 H new ATOM 0 HB2 GLU A 34 -1.857 -1.735 -28.739 1.00 2.12 H new ATOM 0 HB3 GLU A 34 -1.523 -1.860 -30.454 1.00 2.12 H new ATOM 0 HG2 GLU A 34 0.882 -1.538 -30.039 1.00 33.32 H new ATOM 0 HG3 GLU A 34 0.578 -1.318 -28.328 1.00 33.32 H new ATOM 510 N THR A 35 -0.490 0.343 -31.931 1.00 61.41 N ATOM 511 CA THR A 35 -0.550 0.661 -33.352 1.00 72.21 C ATOM 512 C THR A 35 -1.675 -0.104 -34.040 1.00 32.44 C ATOM 513 O THR A 35 -2.191 0.325 -35.070 1.00 51.34 O ATOM 514 CB THR A 35 0.781 0.338 -34.057 1.00 74.31 C ATOM 515 OG1 THR A 35 1.864 0.983 -33.378 1.00 71.23 O ATOM 516 CG2 THR A 35 0.746 0.787 -35.510 1.00 44.30 C ATOM 0 H THR A 35 0.415 -0.004 -31.615 1.00 61.41 H new ATOM 0 HA THR A 35 -0.743 1.731 -33.428 1.00 72.21 H new ATOM 0 HB THR A 35 0.929 -0.742 -34.031 1.00 74.31 H new ATOM 0 HG1 THR A 35 2.707 0.771 -33.831 1.00 71.23 H new ATOM 0 HG21 THR A 35 1.696 0.549 -35.987 1.00 44.30 H new ATOM 0 HG22 THR A 35 -0.061 0.272 -36.031 1.00 44.30 H new ATOM 0 HG23 THR A 35 0.578 1.863 -35.554 1.00 44.30 H new ATOM 524 N ASN A 36 -2.051 -1.241 -33.461 1.00 54.54 N ATOM 525 CA ASN A 36 -3.116 -2.066 -34.019 1.00 55.13 C ATOM 526 C ASN A 36 -4.478 -1.409 -33.814 1.00 31.13 C ATOM 527 O ASN A 36 -5.415 -1.647 -34.576 1.00 63.22 O ATOM 528 CB ASN A 36 -3.105 -3.454 -33.376 1.00 2.14 C ATOM 529 CG ASN A 36 -1.973 -4.321 -33.892 1.00 22.14 C ATOM 530 OD1 ASN A 36 -1.133 -4.787 -33.122 1.00 22.41 O ATOM 531 ND2 ASN A 36 -1.946 -4.541 -35.201 1.00 3.20 N ATOM 0 H ASN A 36 -1.634 -1.611 -32.607 1.00 54.54 H new ATOM 0 HA ASN A 36 -2.939 -2.168 -35.090 1.00 55.13 H new ATOM 0 HB2 ASN A 36 -3.015 -3.350 -32.295 1.00 2.14 H new ATOM 0 HB3 ASN A 36 -4.056 -3.949 -33.571 1.00 2.14 H new ATOM 0 HD21 ASN A 36 -1.208 -5.117 -35.606 1.00 3.20 H new ATOM 0 HD22 ASN A 36 -2.663 -4.134 -35.801 1.00 3.20 H new ATOM 538 N TRP A 37 -4.579 -0.582 -32.780 1.00 13.03 N ATOM 539 CA TRP A 37 -5.826 0.110 -32.474 1.00 13.10 C ATOM 540 C TRP A 37 -5.797 1.542 -32.998 1.00 30.40 C ATOM 541 O TRP A 37 -4.896 1.921 -33.745 1.00 72.21 O ATOM 542 CB TRP A 37 -6.076 0.111 -30.965 1.00 12.20 C ATOM 543 CG TRP A 37 -5.881 -1.232 -30.330 1.00 21.14 C ATOM 544 CD1 TRP A 37 -4.694 -1.802 -29.965 1.00 54.40 C ATOM 545 CD2 TRP A 37 -6.903 -2.174 -29.986 1.00 63.30 C ATOM 546 NE1 TRP A 37 -4.917 -3.041 -29.416 1.00 30.25 N ATOM 547 CE2 TRP A 37 -6.264 -3.293 -29.416 1.00 45.31 C ATOM 548 CE3 TRP A 37 -8.295 -2.181 -30.102 1.00 73.23 C ATOM 549 CZ2 TRP A 37 -6.970 -4.405 -28.966 1.00 55.43 C ATOM 550 CZ3 TRP A 37 -8.995 -3.286 -29.656 1.00 14.34 C ATOM 551 CH2 TRP A 37 -8.333 -4.385 -29.093 1.00 1.55 C ATOM 0 H TRP A 37 -3.813 -0.374 -32.139 1.00 13.03 H new ATOM 0 HA TRP A 37 -6.638 -0.422 -32.969 1.00 13.10 H new ATOM 0 HB2 TRP A 37 -5.405 0.829 -30.493 1.00 12.20 H new ATOM 0 HB3 TRP A 37 -7.093 0.452 -30.773 1.00 12.20 H new ATOM 0 HD1 TRP A 37 -3.723 -1.345 -30.090 1.00 54.40 H new ATOM 0 HE1 TRP A 37 -4.196 -3.672 -29.065 1.00 30.25 H new ATOM 0 HE3 TRP A 37 -8.815 -1.338 -30.533 1.00 73.23 H new ATOM 0 HZ2 TRP A 37 -6.461 -5.253 -28.532 1.00 55.43 H new ATOM 0 HZ3 TRP A 37 -10.071 -3.303 -29.743 1.00 14.34 H new ATOM 0 HH2 TRP A 37 -8.909 -5.233 -28.753 1.00 1.55 H new ATOM 562 N GLY A 38 -6.789 2.333 -32.601 1.00 2.32 N ATOM 563 CA GLY A 38 -6.857 3.715 -33.041 1.00 22.43 C ATOM 564 C GLY A 38 -8.184 4.366 -32.704 1.00 25.32 C ATOM 565 O GLY A 38 -8.986 4.651 -33.591 1.00 51.14 O ATOM 0 H GLY A 38 -7.546 2.042 -31.983 1.00 2.32 H new ATOM 0 HA2 GLY A 38 -6.050 4.281 -32.576 1.00 22.43 H new ATOM 0 HA3 GLY A 38 -6.698 3.758 -34.118 1.00 22.43 H new ATOM 569 N GLY A 39 -8.416 4.600 -31.416 1.00 10.13 N ATOM 570 CA GLY A 39 -9.657 5.218 -30.986 1.00 41.14 C ATOM 571 C GLY A 39 -9.515 5.947 -29.665 1.00 43.21 C ATOM 572 O GLY A 39 -8.430 6.416 -29.322 1.00 23.42 O ATOM 0 H GLY A 39 -7.767 4.373 -30.663 1.00 10.13 H new ATOM 0 HA2 GLY A 39 -9.994 5.919 -31.750 1.00 41.14 H new ATOM 0 HA3 GLY A 39 -10.428 4.453 -30.894 1.00 41.14 H new ATOM 576 N GLN A 40 -10.613 6.045 -28.924 1.00 34.35 N ATOM 577 CA GLN A 40 -10.606 6.725 -27.634 1.00 21.43 C ATOM 578 C GLN A 40 -10.449 5.725 -26.492 1.00 50.14 C ATOM 579 O GLN A 40 -9.736 5.983 -25.521 1.00 75.41 O ATOM 580 CB GLN A 40 -11.894 7.529 -27.450 1.00 32.42 C ATOM 581 CG GLN A 40 -11.836 8.515 -26.295 1.00 1.41 C ATOM 582 CD GLN A 40 -12.460 9.853 -26.639 1.00 11.55 C ATOM 583 OE1 GLN A 40 -13.388 10.308 -25.970 1.00 15.53 O ATOM 584 NE2 GLN A 40 -11.952 10.492 -27.686 1.00 54.31 N ATOM 0 H GLN A 40 -11.519 5.662 -29.194 1.00 34.35 H new ATOM 0 HA GLN A 40 -9.755 7.406 -27.616 1.00 21.43 H new ATOM 0 HB2 GLN A 40 -12.108 8.073 -28.370 1.00 32.42 H new ATOM 0 HB3 GLN A 40 -12.723 6.840 -27.287 1.00 32.42 H new ATOM 0 HG2 GLN A 40 -12.350 8.090 -25.433 1.00 1.41 H new ATOM 0 HG3 GLN A 40 -10.797 8.667 -26.004 1.00 1.41 H new ATOM 0 HE21 GLN A 40 -11.183 10.078 -28.212 1.00 54.31 H new ATOM 0 HE22 GLN A 40 -12.331 11.397 -27.964 1.00 54.31 H new ATOM 593 N LEU A 41 -11.119 4.585 -26.615 1.00 62.53 N ATOM 594 CA LEU A 41 -11.054 3.545 -25.594 1.00 11.45 C ATOM 595 C LEU A 41 -10.356 2.299 -26.128 1.00 3.02 C ATOM 596 O LEU A 41 -10.590 1.189 -25.649 1.00 13.24 O ATOM 597 CB LEU A 41 -12.461 3.188 -25.112 1.00 13.34 C ATOM 598 CG LEU A 41 -13.440 4.355 -24.975 1.00 31.05 C ATOM 599 CD1 LEU A 41 -14.828 3.848 -24.614 1.00 41.02 C ATOM 600 CD2 LEU A 41 -12.945 5.347 -23.932 1.00 32.32 C ATOM 0 H LEU A 41 -11.714 4.357 -27.412 1.00 62.53 H new ATOM 0 HA LEU A 41 -10.475 3.931 -24.755 1.00 11.45 H new ATOM 0 HB2 LEU A 41 -12.887 2.462 -25.804 1.00 13.34 H new ATOM 0 HB3 LEU A 41 -12.377 2.694 -24.144 1.00 13.34 H new ATOM 0 HG LEU A 41 -13.501 4.867 -25.935 1.00 31.05 H new ATOM 0 HD11 LEU A 41 -15.511 4.692 -24.521 1.00 41.02 H new ATOM 0 HD12 LEU A 41 -15.185 3.177 -25.395 1.00 41.02 H new ATOM 0 HD13 LEU A 41 -14.784 3.311 -23.667 1.00 41.02 H new ATOM 0 HD21 LEU A 41 -13.654 6.171 -23.848 1.00 32.32 H new ATOM 0 HD22 LEU A 41 -12.854 4.846 -22.968 1.00 32.32 H new ATOM 0 HD23 LEU A 41 -11.972 5.735 -24.232 1.00 32.32 H new ATOM 612 N CYS A 42 -9.495 2.490 -27.122 1.00 23.22 N ATOM 613 CA CYS A 42 -8.760 1.382 -27.721 1.00 2.42 C ATOM 614 C CYS A 42 -9.709 0.263 -28.139 1.00 23.21 C ATOM 615 O CYS A 42 -9.501 -0.901 -27.796 1.00 70.43 O ATOM 616 CB CYS A 42 -7.719 0.843 -26.738 1.00 63.11 C ATOM 617 SG CYS A 42 -6.706 2.133 -25.945 1.00 41.13 S ATOM 0 H CYS A 42 -9.289 3.402 -27.530 1.00 23.22 H new ATOM 0 HA CYS A 42 -8.251 1.754 -28.610 1.00 2.42 H new ATOM 0 HB2 CYS A 42 -8.229 0.270 -25.964 1.00 63.11 H new ATOM 0 HB3 CYS A 42 -7.061 0.152 -27.265 1.00 63.11 H new ATOM 622 N ASP A 43 -10.750 0.624 -28.881 1.00 22.30 N ATOM 623 CA ASP A 43 -11.730 -0.350 -29.347 1.00 53.35 C ATOM 624 C ASP A 43 -11.764 -0.399 -30.872 1.00 21.52 C ATOM 625 O ASP A 43 -12.035 -1.444 -31.464 1.00 73.20 O ATOM 626 CB ASP A 43 -13.119 -0.007 -28.805 1.00 42.23 C ATOM 627 CG ASP A 43 -14.192 -0.940 -29.331 1.00 11.33 C ATOM 628 OD1 ASP A 43 -14.769 -0.639 -30.396 1.00 53.12 O ATOM 629 OD2 ASP A 43 -14.456 -1.970 -28.676 1.00 24.22 O ATOM 0 H ASP A 43 -10.937 1.583 -29.173 1.00 22.30 H new ATOM 0 HA ASP A 43 -11.435 -1.332 -28.976 1.00 53.35 H new ATOM 0 HB2 ASP A 43 -13.103 -0.054 -27.716 1.00 42.23 H new ATOM 0 HB3 ASP A 43 -13.369 1.019 -29.076 1.00 42.23 H new ATOM 634 N LYS A 44 -11.487 0.737 -31.502 1.00 14.11 N ATOM 635 CA LYS A 44 -11.485 0.825 -32.957 1.00 74.34 C ATOM 636 C LYS A 44 -10.523 1.907 -33.436 1.00 12.20 C ATOM 637 O LYS A 44 -10.090 1.901 -34.589 1.00 13.13 O ATOM 638 CB LYS A 44 -12.896 1.117 -33.473 1.00 52.22 C ATOM 639 CG LYS A 44 -13.513 2.372 -32.880 1.00 21.04 C ATOM 640 CD LYS A 44 -13.134 3.610 -33.675 1.00 62.33 C ATOM 641 CE LYS A 44 -14.362 4.308 -34.239 1.00 61.43 C ATOM 642 NZ LYS A 44 -13.997 5.365 -35.223 1.00 23.53 N ATOM 0 H LYS A 44 -11.261 1.611 -31.027 1.00 14.11 H new ATOM 0 HA LYS A 44 -11.151 -0.134 -33.353 1.00 74.34 H new ATOM 0 HB2 LYS A 44 -12.864 1.216 -34.558 1.00 52.22 H new ATOM 0 HB3 LYS A 44 -13.539 0.266 -33.250 1.00 52.22 H new ATOM 0 HG2 LYS A 44 -14.598 2.270 -32.859 1.00 21.04 H new ATOM 0 HG3 LYS A 44 -13.184 2.487 -31.847 1.00 21.04 H new ATOM 0 HD2 LYS A 44 -12.584 4.300 -33.035 1.00 62.33 H new ATOM 0 HD3 LYS A 44 -12.467 3.330 -34.490 1.00 62.33 H new ATOM 0 HE2 LYS A 44 -15.009 3.573 -34.718 1.00 61.43 H new ATOM 0 HE3 LYS A 44 -14.933 4.752 -33.424 1.00 61.43 H new ATOM 0 HZ1 LYS A 44 -14.861 5.817 -35.584 1.00 23.53 H new ATOM 0 HZ2 LYS A 44 -13.400 6.080 -34.759 1.00 23.53 H new ATOM 0 HZ3 LYS A 44 -13.474 4.938 -36.014 1.00 23.53 H new