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= -0.0566 K(o=-0.057,f=-0.75) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0633 X(o=-0.063,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -2.94! C(o=-2.9!,f=-3.9!) USER MOD Single : A 26 ASN : amide:sc= -0.0494 X(o=-0.049,f=-0.049) USER MOD Single : A 30 GLN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0465 X(o=-0.047,f=-0.00028) USER MOD Single : A 40 GLN : amide:sc= -0.101 K(o=-0.1,f=-0.65) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.398 1.679 -4.210 1.00 73.35 N ATOM 53 CA TYR A 4 -6.271 2.483 -5.057 1.00 52.03 C ATOM 54 C TYR A 4 -5.724 2.568 -6.479 1.00 30.40 C ATOM 55 O TYR A 4 -4.610 3.040 -6.701 1.00 23.45 O ATOM 56 CB TYR A 4 -6.428 3.889 -4.475 1.00 21.42 C ATOM 57 CG TYR A 4 -7.835 4.434 -4.578 1.00 65.44 C ATOM 58 CD1 TYR A 4 -8.471 4.539 -5.809 1.00 62.33 C ATOM 59 CD2 TYR A 4 -8.527 4.844 -3.446 1.00 42.41 C ATOM 60 CE1 TYR A 4 -9.756 5.037 -5.909 1.00 24.30 C ATOM 61 CE2 TYR A 4 -9.812 5.342 -3.536 1.00 53.11 C ATOM 62 CZ TYR A 4 -10.422 5.437 -4.770 1.00 32.53 C ATOM 63 OH TYR A 4 -11.702 5.933 -4.864 1.00 11.13 O ATOM 0 HA TYR A 4 -7.247 1.999 -5.091 1.00 52.03 H new ATOM 0 HB2 TYR A 4 -6.129 3.875 -3.427 1.00 21.42 H new ATOM 0 HB3 TYR A 4 -5.747 4.565 -4.992 1.00 21.42 H new ATOM 0 HD1 TYR A 4 -7.952 4.226 -6.703 1.00 62.33 H new ATOM 0 HD2 TYR A 4 -8.052 4.772 -2.479 1.00 42.41 H new ATOM 0 HE1 TYR A 4 -10.236 5.112 -6.874 1.00 24.30 H new ATOM 0 HE2 TYR A 4 -10.337 5.655 -2.645 1.00 53.11 H new ATOM 0 HH TYR A 4 -12.028 6.168 -3.970 1.00 11.13 H new ATOM 73 N GLY A 5 -6.518 2.106 -7.440 1.00 53.24 N ATOM 74 CA GLY A 5 -6.098 2.139 -8.829 1.00 70.50 C ATOM 75 C GLY A 5 -5.138 1.016 -9.171 1.00 11.24 C ATOM 76 O GLY A 5 -4.363 1.121 -10.121 1.00 50.41 O ATOM 0 H GLY A 5 -7.444 1.710 -7.282 1.00 53.24 H new ATOM 0 HA2 GLY A 5 -6.975 2.072 -9.472 1.00 70.50 H new ATOM 0 HA3 GLY A 5 -5.622 3.097 -9.039 1.00 70.50 H new ATOM 80 N TRP A 6 -5.188 -0.059 -8.393 1.00 70.54 N ATOM 81 CA TRP A 6 -4.314 -1.206 -8.618 1.00 13.51 C ATOM 82 C TRP A 6 -4.983 -2.498 -8.163 1.00 14.34 C ATOM 83 O TRP A 6 -4.916 -2.861 -6.989 1.00 1.12 O ATOM 84 CB TRP A 6 -2.989 -1.015 -7.878 1.00 61.14 C ATOM 85 CG TRP A 6 -2.108 0.027 -8.498 1.00 3.12 C ATOM 86 CD1 TRP A 6 -1.612 1.146 -7.892 1.00 43.22 C ATOM 87 CD2 TRP A 6 -1.620 0.047 -9.844 1.00 12.52 C ATOM 88 NE1 TRP A 6 -0.845 1.861 -8.781 1.00 12.12 N ATOM 89 CE2 TRP A 6 -0.834 1.208 -9.985 1.00 21.34 C ATOM 90 CE3 TRP A 6 -1.770 -0.802 -10.943 1.00 64.30 C ATOM 91 CZ2 TRP A 6 -0.202 1.538 -11.181 1.00 21.44 C ATOM 92 CZ3 TRP A 6 -1.142 -0.473 -12.129 1.00 60.34 C ATOM 93 CH2 TRP A 6 -0.365 0.688 -12.241 1.00 34.24 C ATOM 0 H TRP A 6 -5.823 -0.161 -7.602 1.00 70.54 H new ATOM 0 HA TRP A 6 -4.118 -1.278 -9.688 1.00 13.51 H new ATOM 0 HB2 TRP A 6 -3.195 -0.738 -6.844 1.00 61.14 H new ATOM 0 HB3 TRP A 6 -2.455 -1.965 -7.853 1.00 61.14 H new ATOM 0 HD1 TRP A 6 -1.795 1.428 -6.866 1.00 43.22 H new ATOM 0 HE1 TRP A 6 -0.362 2.736 -8.577 1.00 12.12 H new ATOM 0 HE3 TRP A 6 -2.366 -1.699 -10.867 1.00 64.30 H new ATOM 0 HZ2 TRP A 6 0.396 2.433 -11.269 1.00 21.44 H new ATOM 0 HZ3 TRP A 6 -1.252 -1.122 -12.985 1.00 60.34 H new ATOM 0 HH2 TRP A 6 0.114 0.916 -13.182 1.00 34.24 H new ATOM 104 N GLN A 7 -5.628 -3.187 -9.099 1.00 12.25 N ATOM 105 CA GLN A 7 -6.310 -4.439 -8.791 1.00 42.33 C ATOM 106 C GLN A 7 -5.556 -5.627 -9.379 1.00 31.32 C ATOM 107 O GLN A 7 -4.459 -5.476 -9.914 1.00 25.33 O ATOM 108 CB GLN A 7 -7.741 -4.410 -9.330 1.00 70.24 C ATOM 109 CG GLN A 7 -7.822 -4.483 -10.847 1.00 4.53 C ATOM 110 CD GLN A 7 -9.249 -4.468 -11.357 1.00 31.04 C ATOM 111 OE1 GLN A 7 -10.152 -3.956 -10.694 1.00 31.20 O ATOM 112 NE2 GLN A 7 -9.461 -5.031 -12.540 1.00 61.04 N ATOM 0 H GLN A 7 -5.693 -2.900 -10.076 1.00 12.25 H new ATOM 0 HA GLN A 7 -6.340 -4.551 -7.707 1.00 42.33 H new ATOM 0 HB2 GLN A 7 -8.298 -5.245 -8.904 1.00 70.24 H new ATOM 0 HB3 GLN A 7 -8.229 -3.496 -8.992 1.00 70.24 H new ATOM 0 HG2 GLN A 7 -7.278 -3.642 -11.277 1.00 4.53 H new ATOM 0 HG3 GLN A 7 -7.327 -5.392 -11.190 1.00 4.53 H new ATOM 0 HE21 GLN A 7 -8.683 -5.443 -13.055 1.00 61.04 H new ATOM 0 HE22 GLN A 7 -10.402 -5.051 -12.934 1.00 61.04 H new ATOM 121 N GLY A 8 -6.153 -6.811 -9.275 1.00 14.30 N ATOM 122 CA GLY A 8 -5.524 -8.008 -9.800 1.00 64.10 C ATOM 123 C GLY A 8 -5.036 -8.935 -8.704 1.00 44.41 C ATOM 124 O GLY A 8 -5.582 -8.945 -7.600 1.00 40.32 O ATOM 0 H GLY A 8 -7.061 -6.962 -8.836 1.00 14.30 H new ATOM 0 HA2 GLY A 8 -6.234 -8.540 -10.432 1.00 64.10 H new ATOM 0 HA3 GLY A 8 -4.683 -7.725 -10.433 1.00 64.10 H new ATOM 128 N LEU A 9 -4.006 -9.717 -9.008 1.00 4.41 N ATOM 129 CA LEU A 9 -3.444 -10.653 -8.040 1.00 74.14 C ATOM 130 C LEU A 9 -2.176 -10.089 -7.409 1.00 44.11 C ATOM 131 O LEU A 9 -2.104 -9.904 -6.194 1.00 10.20 O ATOM 132 CB LEU A 9 -3.140 -11.992 -8.714 1.00 73.24 C ATOM 133 CG LEU A 9 -2.421 -13.030 -7.852 1.00 15.14 C ATOM 134 CD1 LEU A 9 -3.195 -13.284 -6.567 1.00 3.01 C ATOM 135 CD2 LEU A 9 -2.229 -14.326 -8.626 1.00 0.15 C ATOM 0 H LEU A 9 -3.543 -9.722 -9.917 1.00 4.41 H new ATOM 0 HA LEU A 9 -4.181 -10.808 -7.252 1.00 74.14 H new ATOM 0 HB2 LEU A 9 -4.080 -12.424 -9.059 1.00 73.24 H new ATOM 0 HB3 LEU A 9 -2.533 -11.801 -9.599 1.00 73.24 H new ATOM 0 HG LEU A 9 -1.438 -12.639 -7.589 1.00 15.14 H new ATOM 0 HD11 LEU A 9 -2.669 -14.025 -5.966 1.00 3.01 H new ATOM 0 HD12 LEU A 9 -3.280 -12.355 -6.004 1.00 3.01 H new ATOM 0 HD13 LEU A 9 -4.191 -13.654 -6.809 1.00 3.01 H new ATOM 0 HD21 LEU A 9 -1.716 -15.053 -7.997 1.00 0.15 H new ATOM 0 HD22 LEU A 9 -3.201 -14.722 -8.919 1.00 0.15 H new ATOM 0 HD23 LEU A 9 -1.632 -14.132 -9.517 1.00 0.15 H new ATOM 147 N TYR A 10 -1.178 -9.816 -8.242 1.00 41.43 N ATOM 148 CA TYR A 10 0.089 -9.272 -7.766 1.00 34.31 C ATOM 149 C TYR A 10 0.170 -7.771 -8.027 1.00 22.40 C ATOM 150 O TYR A 10 1.258 -7.210 -8.160 1.00 62.44 O ATOM 151 CB TYR A 10 1.260 -9.984 -8.445 1.00 3.35 C ATOM 152 CG TYR A 10 1.319 -11.466 -8.153 1.00 63.23 C ATOM 153 CD1 TYR A 10 1.658 -11.933 -6.889 1.00 60.24 C ATOM 154 CD2 TYR A 10 1.035 -12.400 -9.142 1.00 62.13 C ATOM 155 CE1 TYR A 10 1.714 -13.287 -6.619 1.00 51.23 C ATOM 156 CE2 TYR A 10 1.087 -13.756 -8.881 1.00 1.42 C ATOM 157 CZ TYR A 10 1.427 -14.194 -7.618 1.00 44.00 C ATOM 158 OH TYR A 10 1.481 -15.543 -7.353 1.00 35.14 O ATOM 0 H TYR A 10 -1.222 -9.962 -9.250 1.00 41.43 H new ATOM 0 HA TYR A 10 0.146 -9.438 -6.690 1.00 34.31 H new ATOM 0 HB2 TYR A 10 1.188 -9.837 -9.523 1.00 3.35 H new ATOM 0 HB3 TYR A 10 2.192 -9.521 -8.122 1.00 3.35 H new ATOM 0 HD1 TYR A 10 1.882 -11.226 -6.104 1.00 60.24 H new ATOM 0 HD2 TYR A 10 0.769 -12.060 -10.132 1.00 62.13 H new ATOM 0 HE1 TYR A 10 1.981 -13.633 -5.631 1.00 51.23 H new ATOM 0 HE2 TYR A 10 0.863 -14.468 -9.661 1.00 1.42 H new ATOM 0 HH TYR A 10 1.251 -16.045 -8.163 1.00 35.14 H new ATOM 168 N CYS A 11 -0.989 -7.126 -8.098 1.00 72.12 N ATOM 169 CA CYS A 11 -1.052 -5.690 -8.343 1.00 31.31 C ATOM 170 C CYS A 11 -0.237 -5.312 -9.576 1.00 64.52 C ATOM 171 O CYS A 11 0.946 -4.985 -9.475 1.00 31.11 O ATOM 172 CB CYS A 11 -0.540 -4.921 -7.124 1.00 25.02 C ATOM 173 SG CYS A 11 -1.289 -5.442 -5.547 1.00 41.31 S ATOM 0 H CYS A 11 -1.898 -7.575 -7.989 1.00 72.12 H new ATOM 0 HA CYS A 11 -2.093 -5.423 -8.522 1.00 31.31 H new ATOM 0 HB2 CYS A 11 0.541 -5.044 -7.058 1.00 25.02 H new ATOM 0 HB3 CYS A 11 -0.732 -3.858 -7.271 1.00 25.02 H new ATOM 0 HG CYS A 11 -0.791 -4.736 -4.576 1.00 41.31 H new ATOM 178 N ASP A 12 -0.877 -5.360 -10.739 1.00 61.11 N ATOM 179 CA ASP A 12 -0.212 -5.022 -11.992 1.00 53.23 C ATOM 180 C ASP A 12 -1.225 -4.573 -13.041 1.00 34.22 C ATOM 181 O ASP A 12 -0.998 -4.719 -14.242 1.00 51.01 O ATOM 182 CB ASP A 12 0.582 -6.221 -12.513 1.00 2.52 C ATOM 183 CG ASP A 12 -0.307 -7.399 -12.858 1.00 12.21 C ATOM 184 OD1 ASP A 12 -0.844 -7.426 -13.985 1.00 34.13 O ATOM 185 OD2 ASP A 12 -0.467 -8.293 -12.001 1.00 23.31 O ATOM 0 H ASP A 12 -1.855 -5.630 -10.840 1.00 61.11 H new ATOM 0 HA ASP A 12 0.475 -4.198 -11.799 1.00 53.23 H new ATOM 0 HB2 ASP A 12 1.145 -5.923 -13.398 1.00 2.52 H new ATOM 0 HB3 ASP A 12 1.309 -6.526 -11.760 1.00 2.52 H new ATOM 190 N LYS A 13 -2.345 -4.028 -12.579 1.00 13.43 N ATOM 191 CA LYS A 13 -3.394 -3.557 -13.475 1.00 75.12 C ATOM 192 C LYS A 13 -4.019 -2.268 -12.952 1.00 52.43 C ATOM 193 O LYS A 13 -4.420 -2.186 -11.791 1.00 20.43 O ATOM 194 CB LYS A 13 -4.474 -4.630 -13.638 1.00 2.20 C ATOM 195 CG LYS A 13 -4.374 -5.400 -14.943 1.00 63.21 C ATOM 196 CD LYS A 13 -5.346 -6.567 -14.978 1.00 33.22 C ATOM 197 CE LYS A 13 -4.702 -7.845 -14.462 1.00 72.03 C ATOM 198 NZ LYS A 13 -3.889 -8.519 -15.512 1.00 45.40 N ATOM 0 H LYS A 13 -2.550 -3.901 -11.588 1.00 13.43 H new ATOM 0 HA LYS A 13 -2.943 -3.353 -14.446 1.00 75.12 H new ATOM 0 HB2 LYS A 13 -4.406 -5.331 -12.806 1.00 2.20 H new ATOM 0 HB3 LYS A 13 -5.455 -4.158 -13.578 1.00 2.20 H new ATOM 0 HG2 LYS A 13 -4.578 -4.730 -15.778 1.00 63.21 H new ATOM 0 HG3 LYS A 13 -3.356 -5.769 -15.072 1.00 63.21 H new ATOM 0 HD2 LYS A 13 -6.222 -6.330 -14.374 1.00 33.22 H new ATOM 0 HD3 LYS A 13 -5.695 -6.721 -15.999 1.00 33.22 H new ATOM 0 HE2 LYS A 13 -4.069 -7.613 -13.606 1.00 72.03 H new ATOM 0 HE3 LYS A 13 -5.477 -8.526 -14.110 1.00 72.03 H new ATOM 0 HZ1 LYS A 13 -3.467 -9.386 -15.121 1.00 45.40 H new ATOM 0 HZ2 LYS A 13 -4.498 -8.764 -16.319 1.00 45.40 H new ATOM 0 HZ3 LYS A 13 -3.133 -7.879 -15.830 1.00 45.40 H new ATOM 212 N CYS A 14 -4.101 -1.262 -13.817 1.00 4.21 N ATOM 213 CA CYS A 14 -4.678 0.024 -13.443 1.00 64.22 C ATOM 214 C CYS A 14 -6.143 0.105 -13.862 1.00 22.22 C ATOM 215 O CYS A 14 -6.676 1.192 -14.086 1.00 4.13 O ATOM 216 CB CYS A 14 -3.888 1.167 -14.085 1.00 74.51 C ATOM 217 SG CYS A 14 -4.141 1.327 -15.882 1.00 53.10 S ATOM 0 H CYS A 14 -3.775 -1.313 -14.782 1.00 4.21 H new ATOM 0 HA CYS A 14 -4.623 0.118 -12.358 1.00 64.22 H new ATOM 0 HB2 CYS A 14 -4.169 2.104 -13.604 1.00 74.51 H new ATOM 0 HB3 CYS A 14 -2.826 1.015 -13.890 1.00 74.51 H new ATOM 222 N ILE A 15 -6.788 -1.052 -13.965 1.00 65.41 N ATOM 223 CA ILE A 15 -8.191 -1.112 -14.355 1.00 63.32 C ATOM 224 C ILE A 15 -8.436 -0.338 -15.646 1.00 30.12 C ATOM 225 O ILE A 15 -8.950 0.781 -15.640 1.00 22.24 O ATOM 226 CB ILE A 15 -9.106 -0.551 -13.251 1.00 74.32 C ATOM 227 CG1 ILE A 15 -8.496 -0.809 -11.872 1.00 43.41 C ATOM 228 CG2 ILE A 15 -10.492 -1.171 -13.347 1.00 34.42 C ATOM 229 CD1 ILE A 15 -9.374 -0.354 -10.728 1.00 11.52 C ATOM 0 H ILE A 15 -6.361 -1.961 -13.784 1.00 65.41 H new ATOM 0 HA ILE A 15 -8.430 -2.163 -14.514 1.00 63.32 H new ATOM 0 HB ILE A 15 -9.200 0.526 -13.390 1.00 74.32 H new ATOM 0 HG12 ILE A 15 -8.298 -1.875 -11.765 1.00 43.41 H new ATOM 0 HG13 ILE A 15 -7.535 -0.298 -11.807 1.00 43.41 H new ATOM 0 HG21 ILE A 15 -11.128 -0.765 -12.560 1.00 34.42 H new ATOM 0 HG22 ILE A 15 -10.927 -0.941 -14.320 1.00 34.42 H new ATOM 0 HG23 ILE A 15 -10.416 -2.252 -13.230 1.00 34.42 H new ATOM 0 HD11 ILE A 15 -8.878 -0.568 -9.781 1.00 11.52 H new ATOM 0 HD12 ILE A 15 -9.552 0.718 -10.810 1.00 11.52 H new ATOM 0 HD13 ILE A 15 -10.326 -0.884 -10.767 1.00 11.52 H new ATOM 241 N PRO A 16 -8.062 -0.947 -16.781 1.00 51.31 N ATOM 242 CA PRO A 16 -8.234 -0.334 -18.102 1.00 1.35 C ATOM 243 C PRO A 16 -9.699 -0.248 -18.515 1.00 32.03 C ATOM 244 O PRO A 16 -10.072 0.575 -19.352 1.00 24.21 O ATOM 245 CB PRO A 16 -7.470 -1.278 -19.033 1.00 70.01 C ATOM 246 CG PRO A 16 -7.484 -2.593 -18.333 1.00 65.24 C ATOM 247 CD PRO A 16 -7.443 -2.280 -16.863 1.00 75.51 C ATOM 0 HA PRO A 16 -7.872 0.694 -18.125 1.00 1.35 H new ATOM 0 HB2 PRO A 16 -7.949 -1.344 -20.010 1.00 70.01 H new ATOM 0 HB3 PRO A 16 -6.451 -0.930 -19.201 1.00 70.01 H new ATOM 0 HG2 PRO A 16 -8.380 -3.160 -18.586 1.00 65.24 H new ATOM 0 HG3 PRO A 16 -6.628 -3.201 -18.627 1.00 65.24 H new ATOM 0 HD2 PRO A 16 -7.996 -3.016 -16.280 1.00 75.51 H new ATOM 0 HD3 PRO A 16 -6.422 -2.273 -16.482 1.00 75.51 H new ATOM 255 N HIS A 17 -10.527 -1.103 -17.922 1.00 54.52 N ATOM 256 CA HIS A 17 -11.953 -1.122 -18.228 1.00 73.25 C ATOM 257 C HIS A 17 -12.539 0.286 -18.178 1.00 33.40 C ATOM 258 O HIS A 17 -13.015 0.822 -19.179 1.00 14.35 O ATOM 259 CB HIS A 17 -12.695 -2.031 -17.248 1.00 24.23 C ATOM 260 CG HIS A 17 -13.110 -3.341 -17.842 1.00 71.55 C ATOM 261 ND1 HIS A 17 -14.312 -3.952 -17.552 1.00 62.42 N ATOM 262 CD2 HIS A 17 -12.477 -4.157 -18.717 1.00 63.24 C ATOM 263 CE1 HIS A 17 -14.399 -5.088 -18.222 1.00 23.15 C ATOM 264 NE2 HIS A 17 -13.298 -5.236 -18.937 1.00 11.44 N ATOM 0 H HIS A 17 -10.235 -1.791 -17.228 1.00 54.52 H new ATOM 0 HA HIS A 17 -12.077 -1.512 -19.238 1.00 73.25 H new ATOM 0 HB2 HIS A 17 -12.056 -2.219 -16.385 1.00 24.23 H new ATOM 0 HB3 HIS A 17 -13.580 -1.511 -16.882 1.00 24.23 H new ATOM 0 HD2 HIS A 17 -11.506 -3.991 -19.160 1.00 63.24 H new ATOM 0 HE1 HIS A 17 -15.229 -5.778 -18.190 1.00 23.15 H new ATOM 0 HE2 HIS A 17 -13.091 -6.023 -19.552 1.00 11.44 H new ATOM 272 N PRO A 18 -12.505 0.899 -16.986 1.00 34.14 N ATOM 273 CA PRO A 18 -13.029 2.252 -16.776 1.00 71.02 C ATOM 274 C PRO A 18 -12.175 3.316 -17.457 1.00 73.15 C ATOM 275 O PRO A 18 -11.319 3.935 -16.828 1.00 43.10 O ATOM 276 CB PRO A 18 -12.980 2.420 -15.255 1.00 70.15 C ATOM 277 CG PRO A 18 -11.908 1.488 -14.806 1.00 1.41 C ATOM 278 CD PRO A 18 -11.953 0.319 -15.750 1.00 63.11 C ATOM 0 HA PRO A 18 -14.026 2.373 -17.200 1.00 71.02 H new ATOM 0 HB2 PRO A 18 -12.752 3.449 -14.977 1.00 70.15 H new ATOM 0 HB3 PRO A 18 -13.938 2.171 -14.798 1.00 70.15 H new ATOM 0 HG2 PRO A 18 -10.933 1.974 -14.833 1.00 1.41 H new ATOM 0 HG3 PRO A 18 -12.076 1.166 -13.778 1.00 1.41 H new ATOM 0 HD2 PRO A 18 -10.962 -0.104 -15.913 1.00 63.11 H new ATOM 0 HD3 PRO A 18 -12.583 -0.483 -15.366 1.00 63.11 H new ATOM 286 N GLY A 19 -12.415 3.524 -18.749 1.00 35.33 N ATOM 287 CA GLY A 19 -11.660 4.514 -19.494 1.00 12.03 C ATOM 288 C GLY A 19 -11.098 3.961 -20.788 1.00 55.25 C ATOM 289 O GLY A 19 -10.721 4.718 -21.684 1.00 33.04 O ATOM 0 H GLY A 19 -13.119 3.024 -19.292 1.00 35.33 H new ATOM 0 HA2 GLY A 19 -12.303 5.366 -19.715 1.00 12.03 H new ATOM 0 HA3 GLY A 19 -10.843 4.884 -18.875 1.00 12.03 H new ATOM 293 N CYS A 20 -11.040 2.637 -20.889 1.00 15.41 N ATOM 294 CA CYS A 20 -10.519 1.983 -22.082 1.00 64.34 C ATOM 295 C CYS A 20 -11.176 0.621 -22.288 1.00 14.25 C ATOM 296 O CYS A 20 -12.029 0.207 -21.502 1.00 74.14 O ATOM 297 CB CYS A 20 -9.001 1.818 -21.977 1.00 32.42 C ATOM 298 SG CYS A 20 -8.051 3.093 -22.865 1.00 1.00 S ATOM 0 H CYS A 20 -11.348 1.996 -20.158 1.00 15.41 H new ATOM 0 HA CYS A 20 -10.752 2.612 -22.941 1.00 64.34 H new ATOM 0 HB2 CYS A 20 -8.716 1.835 -20.925 1.00 32.42 H new ATOM 0 HB3 CYS A 20 -8.725 0.838 -22.366 1.00 32.42 H new ATOM 303 N VAL A 21 -10.773 -0.071 -23.349 1.00 12.25 N ATOM 304 CA VAL A 21 -11.322 -1.386 -23.657 1.00 24.11 C ATOM 305 C VAL A 21 -10.223 -2.442 -23.705 1.00 50.03 C ATOM 306 O VAL A 21 -10.363 -3.526 -23.138 1.00 12.23 O ATOM 307 CB VAL A 21 -12.072 -1.380 -25.002 1.00 11.11 C ATOM 308 CG1 VAL A 21 -12.768 -2.713 -25.231 1.00 53.22 C ATOM 309 CG2 VAL A 21 -13.070 -0.233 -25.050 1.00 0.35 C ATOM 0 H VAL A 21 -10.068 0.257 -24.009 1.00 12.25 H new ATOM 0 HA VAL A 21 -12.024 -1.631 -22.860 1.00 24.11 H new ATOM 0 HB VAL A 21 -11.347 -1.234 -25.802 1.00 11.11 H new ATOM 0 HG11 VAL A 21 -13.293 -2.690 -26.186 1.00 53.22 H new ATOM 0 HG12 VAL A 21 -12.028 -3.513 -25.243 1.00 53.22 H new ATOM 0 HG13 VAL A 21 -13.483 -2.893 -24.428 1.00 53.22 H new ATOM 0 HG21 VAL A 21 -13.591 -0.244 -26.007 1.00 0.35 H new ATOM 0 HG22 VAL A 21 -13.793 -0.346 -24.242 1.00 0.35 H new ATOM 0 HG23 VAL A 21 -12.542 0.714 -24.935 1.00 0.35 H new ATOM 319 N HIS A 22 -9.128 -2.119 -24.387 1.00 14.54 N ATOM 320 CA HIS A 22 -8.004 -3.039 -24.508 1.00 63.34 C ATOM 321 C HIS A 22 -6.678 -2.287 -24.459 1.00 45.50 C ATOM 322 O HIS A 22 -6.651 -1.057 -24.418 1.00 33.33 O ATOM 323 CB HIS A 22 -8.105 -3.832 -25.812 1.00 33.12 C ATOM 324 CG HIS A 22 -9.429 -4.506 -26.001 1.00 71.41 C ATOM 325 ND1 HIS A 22 -9.899 -5.492 -25.159 1.00 11.22 N ATOM 326 CD2 HIS A 22 -10.386 -4.331 -26.943 1.00 5.33 C ATOM 327 CE1 HIS A 22 -11.086 -5.894 -25.575 1.00 74.41 C ATOM 328 NE2 HIS A 22 -11.405 -5.205 -26.656 1.00 22.11 N ATOM 0 H HIS A 22 -8.996 -1.227 -24.864 1.00 14.54 H new ATOM 0 HA HIS A 22 -8.041 -3.731 -23.666 1.00 63.34 H new ATOM 0 HB2 HIS A 22 -7.925 -3.160 -26.651 1.00 33.12 H new ATOM 0 HB3 HIS A 22 -7.317 -4.585 -25.832 1.00 33.12 H new ATOM 0 HD2 HIS A 22 -10.354 -3.633 -27.767 1.00 5.33 H new ATOM 0 HE1 HIS A 22 -11.693 -6.657 -25.110 1.00 74.41 H new ATOM 0 HE2 HIS A 22 -12.268 -5.306 -27.190 1.00 22.11 H new ATOM 336 N GLY A 23 -5.578 -3.034 -24.463 1.00 3.23 N ATOM 337 CA GLY A 23 -4.264 -2.420 -24.417 1.00 45.21 C ATOM 338 C GLY A 23 -3.540 -2.696 -23.114 1.00 44.42 C ATOM 339 O GLY A 23 -3.673 -3.776 -22.539 1.00 70.33 O ATOM 0 H GLY A 23 -5.574 -4.053 -24.497 1.00 3.23 H new ATOM 0 HA2 GLY A 23 -3.664 -2.791 -25.248 1.00 45.21 H new ATOM 0 HA3 GLY A 23 -4.365 -1.343 -24.552 1.00 45.21 H new ATOM 343 N ILE A 24 -2.770 -1.718 -22.648 1.00 53.32 N ATOM 344 CA ILE A 24 -2.022 -1.861 -21.405 1.00 73.24 C ATOM 345 C ILE A 24 -1.867 -0.519 -20.699 1.00 44.44 C ATOM 346 O ILE A 24 -2.385 0.500 -21.157 1.00 50.14 O ATOM 347 CB ILE A 24 -0.626 -2.462 -21.655 1.00 34.33 C ATOM 348 CG1 ILE A 24 0.162 -1.589 -22.633 1.00 11.54 C ATOM 349 CG2 ILE A 24 -0.749 -3.883 -22.185 1.00 45.12 C ATOM 350 CD1 ILE A 24 1.660 -1.668 -22.442 1.00 23.54 C ATOM 0 H ILE A 24 -2.648 -0.818 -23.113 1.00 53.32 H new ATOM 0 HA ILE A 24 -2.592 -2.539 -20.769 1.00 73.24 H new ATOM 0 HB ILE A 24 -0.085 -2.493 -20.709 1.00 34.33 H new ATOM 0 HG12 ILE A 24 -0.082 -1.888 -23.652 1.00 11.54 H new ATOM 0 HG13 ILE A 24 -0.156 -0.553 -22.520 1.00 11.54 H new ATOM 0 HG21 ILE A 24 0.246 -4.295 -22.357 1.00 45.12 H new ATOM 0 HG22 ILE A 24 -1.276 -4.499 -21.456 1.00 45.12 H new ATOM 0 HG23 ILE A 24 -1.305 -3.875 -23.122 1.00 45.12 H new ATOM 0 HD11 ILE A 24 2.154 -1.024 -23.169 1.00 23.54 H new ATOM 0 HD12 ILE A 24 1.916 -1.341 -21.434 1.00 23.54 H new ATOM 0 HD13 ILE A 24 1.991 -2.697 -22.584 1.00 23.54 H new ATOM 362 N CYS A 25 -1.148 -0.524 -19.582 1.00 5.21 N ATOM 363 CA CYS A 25 -0.921 0.693 -18.812 1.00 11.21 C ATOM 364 C CYS A 25 0.119 0.460 -17.720 1.00 13.34 C ATOM 365 O CYS A 25 0.265 -0.652 -17.215 1.00 64.13 O ATOM 366 CB CYS A 25 -2.231 1.179 -18.189 1.00 35.42 C ATOM 367 SG CYS A 25 -2.829 0.143 -16.814 1.00 55.34 S ATOM 0 H CYS A 25 -0.712 -1.358 -19.189 1.00 5.21 H new ATOM 0 HA CYS A 25 -0.544 1.458 -19.491 1.00 11.21 H new ATOM 0 HB2 CYS A 25 -2.093 2.198 -17.829 1.00 35.42 H new ATOM 0 HB3 CYS A 25 -2.998 1.215 -18.963 1.00 35.42 H new ATOM 372 N ASN A 26 0.838 1.518 -17.360 1.00 13.55 N ATOM 373 CA ASN A 26 1.864 1.430 -16.327 1.00 63.34 C ATOM 374 C ASN A 26 1.507 2.303 -15.129 1.00 3.34 C ATOM 375 O ASN A 26 1.934 2.037 -14.006 1.00 21.03 O ATOM 376 CB ASN A 26 3.223 1.850 -16.892 1.00 73.13 C ATOM 377 CG ASN A 26 4.275 2.006 -15.812 1.00 21.33 C ATOM 378 OD1 ASN A 26 4.560 1.068 -15.067 1.00 70.52 O ATOM 379 ND2 ASN A 26 4.858 3.195 -15.721 1.00 42.41 N ATOM 0 H ASN A 26 0.729 2.446 -17.768 1.00 13.55 H new ATOM 0 HA ASN A 26 1.921 0.394 -15.994 1.00 63.34 H new ATOM 0 HB2 ASN A 26 3.557 1.107 -17.616 1.00 73.13 H new ATOM 0 HB3 ASN A 26 3.115 2.793 -17.429 1.00 73.13 H new ATOM 0 HD21 ASN A 26 5.573 3.359 -15.013 1.00 42.41 H new ATOM 0 HD22 ASN A 26 4.591 3.944 -16.359 1.00 42.41 H new ATOM 386 N GLU A 27 0.722 3.347 -15.377 1.00 35.45 N ATOM 387 CA GLU A 27 0.308 4.259 -14.317 1.00 53.12 C ATOM 388 C GLU A 27 -1.175 4.088 -14.000 1.00 72.10 C ATOM 389 O GLU A 27 -1.948 3.553 -14.795 1.00 31.51 O ATOM 390 CB GLU A 27 0.590 5.707 -14.722 1.00 52.51 C ATOM 391 CG GLU A 27 1.914 6.238 -14.200 1.00 3.41 C ATOM 392 CD GLU A 27 2.186 7.664 -14.640 1.00 34.01 C ATOM 393 OE1 GLU A 27 1.584 8.590 -14.057 1.00 5.13 O ATOM 394 OE2 GLU A 27 3.000 7.853 -15.568 1.00 32.11 O ATOM 0 H GLU A 27 0.360 3.582 -16.301 1.00 35.45 H new ATOM 0 HA GLU A 27 0.883 4.020 -13.422 1.00 53.12 H new ATOM 0 HB2 GLU A 27 0.583 5.779 -15.810 1.00 52.51 H new ATOM 0 HB3 GLU A 27 -0.217 6.342 -14.355 1.00 52.51 H new ATOM 0 HG2 GLU A 27 1.916 6.191 -13.111 1.00 3.41 H new ATOM 0 HG3 GLU A 27 2.722 5.594 -14.548 1.00 3.41 H new ATOM 401 N PRO A 28 -1.583 4.553 -12.810 1.00 23.43 N ATOM 402 CA PRO A 28 -2.975 4.463 -12.359 1.00 62.42 C ATOM 403 C PRO A 28 -3.899 5.385 -13.146 1.00 15.21 C ATOM 404 O PRO A 28 -3.641 6.583 -13.266 1.00 71.30 O ATOM 405 CB PRO A 28 -2.903 4.900 -10.894 1.00 45.42 C ATOM 406 CG PRO A 28 -1.692 5.766 -10.817 1.00 32.43 C ATOM 407 CD PRO A 28 -0.716 5.202 -11.812 1.00 50.21 C ATOM 0 HA PRO A 28 -3.385 3.463 -12.499 1.00 62.42 H new ATOM 0 HB2 PRO A 28 -3.799 5.445 -10.599 1.00 45.42 H new ATOM 0 HB3 PRO A 28 -2.819 4.041 -10.228 1.00 45.42 H new ATOM 0 HG2 PRO A 28 -1.937 6.801 -11.054 1.00 32.43 H new ATOM 0 HG3 PRO A 28 -1.271 5.760 -9.811 1.00 32.43 H new ATOM 0 HD2 PRO A 28 -0.102 5.983 -12.260 1.00 50.21 H new ATOM 0 HD3 PRO A 28 -0.035 4.489 -11.347 1.00 50.21 H new ATOM 415 N TRP A 29 -4.977 4.821 -13.679 1.00 22.50 N ATOM 416 CA TRP A 29 -5.940 5.594 -14.454 1.00 74.22 C ATOM 417 C TRP A 29 -5.288 6.186 -15.699 1.00 30.14 C ATOM 418 O TRP A 29 -5.052 7.391 -15.771 1.00 44.43 O ATOM 419 CB TRP A 29 -6.538 6.710 -13.596 1.00 42.12 C ATOM 420 CG TRP A 29 -6.973 6.247 -12.239 1.00 15.52 C ATOM 421 CD1 TRP A 29 -6.684 6.835 -11.041 1.00 0.45 C ATOM 422 CD2 TRP A 29 -7.775 5.099 -11.941 1.00 40.02 C ATOM 423 NE1 TRP A 29 -7.257 6.121 -10.016 1.00 13.40 N ATOM 424 CE2 TRP A 29 -7.933 5.052 -10.542 1.00 43.32 C ATOM 425 CE3 TRP A 29 -8.376 4.107 -12.720 1.00 54.02 C ATOM 426 CZ2 TRP A 29 -8.665 4.052 -9.909 1.00 75.11 C ATOM 427 CZ3 TRP A 29 -9.103 3.115 -12.090 1.00 71.34 C ATOM 428 CH2 TRP A 29 -9.243 3.093 -10.696 1.00 54.33 C ATOM 0 H TRP A 29 -5.206 3.831 -13.589 1.00 22.50 H new ATOM 0 HA TRP A 29 -6.738 4.922 -14.770 1.00 74.22 H new ATOM 0 HB2 TRP A 29 -5.801 7.505 -13.482 1.00 42.12 H new ATOM 0 HB3 TRP A 29 -7.393 7.140 -14.117 1.00 42.12 H new ATOM 0 HD1 TRP A 29 -6.092 7.730 -10.917 1.00 0.45 H new ATOM 0 HE1 TRP A 29 -7.190 6.350 -9.024 1.00 13.40 H new ATOM 0 HE3 TRP A 29 -8.274 4.115 -13.795 1.00 54.02 H new ATOM 0 HZ2 TRP A 29 -8.773 4.033 -8.835 1.00 75.11 H new ATOM 0 HZ3 TRP A 29 -9.572 2.343 -12.682 1.00 71.34 H new ATOM 0 HH2 TRP A 29 -9.818 2.304 -10.234 1.00 54.33 H new ATOM 439 N GLN A 30 -5.000 5.331 -16.674 1.00 71.25 N ATOM 440 CA GLN A 30 -4.374 5.771 -17.916 1.00 14.44 C ATOM 441 C GLN A 30 -4.780 4.872 -19.079 1.00 2.22 C ATOM 442 O GLN A 30 -5.462 3.864 -18.890 1.00 3.41 O ATOM 443 CB GLN A 30 -2.852 5.780 -17.769 1.00 2.02 C ATOM 444 CG GLN A 30 -2.281 7.148 -17.432 1.00 22.13 C ATOM 445 CD GLN A 30 -1.276 7.630 -18.459 1.00 44.10 C ATOM 446 OE1 GLN A 30 -1.457 8.680 -19.077 1.00 23.14 O ATOM 447 NE2 GLN A 30 -0.208 6.864 -18.648 1.00 24.14 N ATOM 0 H GLN A 30 -5.190 4.330 -16.629 1.00 71.25 H new ATOM 0 HA GLN A 30 -4.717 6.784 -18.128 1.00 14.44 H new ATOM 0 HB2 GLN A 30 -2.567 5.074 -16.989 1.00 2.02 H new ATOM 0 HB3 GLN A 30 -2.404 5.427 -18.698 1.00 2.02 H new ATOM 0 HG2 GLN A 30 -3.095 7.869 -17.359 1.00 22.13 H new ATOM 0 HG3 GLN A 30 -1.803 7.107 -16.453 1.00 22.13 H new ATOM 0 HE21 GLN A 30 -0.098 6.002 -18.114 1.00 24.14 H new ATOM 0 HE22 GLN A 30 0.502 7.138 -19.327 1.00 24.14 H new ATOM 456 N CYS A 31 -4.356 5.243 -20.282 1.00 55.25 N ATOM 457 CA CYS A 31 -4.676 4.471 -21.477 1.00 44.44 C ATOM 458 C CYS A 31 -3.488 4.436 -22.435 1.00 53.24 C ATOM 459 O CYS A 31 -3.014 5.477 -22.892 1.00 40.14 O ATOM 460 CB CYS A 31 -5.897 5.065 -22.183 1.00 4.35 C ATOM 461 SG CYS A 31 -7.492 4.487 -21.520 1.00 71.14 S ATOM 0 H CYS A 31 -3.790 6.074 -20.456 1.00 55.25 H new ATOM 0 HA CYS A 31 -4.904 3.450 -21.170 1.00 44.44 H new ATOM 0 HB2 CYS A 31 -5.856 6.151 -22.105 1.00 4.35 H new ATOM 0 HB3 CYS A 31 -5.846 4.819 -23.244 1.00 4.35 H new ATOM 466 N LEU A 32 -3.013 3.233 -22.736 1.00 32.45 N ATOM 467 CA LEU A 32 -1.881 3.060 -23.640 1.00 13.43 C ATOM 468 C LEU A 32 -2.207 2.048 -24.733 1.00 61.10 C ATOM 469 O LEU A 32 -2.483 0.881 -24.452 1.00 4.33 O ATOM 470 CB LEU A 32 -0.645 2.607 -22.861 1.00 13.23 C ATOM 471 CG LEU A 32 -0.204 3.517 -21.714 1.00 1.13 C ATOM 472 CD1 LEU A 32 0.994 2.921 -20.990 1.00 52.24 C ATOM 473 CD2 LEU A 32 0.123 4.910 -22.233 1.00 60.42 C ATOM 0 H LEU A 32 -3.394 2.362 -22.367 1.00 32.45 H new ATOM 0 HA LEU A 32 -1.674 4.021 -24.111 1.00 13.43 H new ATOM 0 HB2 LEU A 32 -0.839 1.614 -22.456 1.00 13.23 H new ATOM 0 HB3 LEU A 32 0.185 2.509 -23.561 1.00 13.23 H new ATOM 0 HG LEU A 32 -1.027 3.600 -21.004 1.00 1.13 H new ATOM 0 HD11 LEU A 32 1.294 3.582 -20.177 1.00 52.24 H new ATOM 0 HD12 LEU A 32 0.726 1.946 -20.584 1.00 52.24 H new ATOM 0 HD13 LEU A 32 1.822 2.807 -21.689 1.00 52.24 H new ATOM 0 HD21 LEU A 32 0.435 5.544 -21.403 1.00 60.42 H new ATOM 0 HD22 LEU A 32 0.929 4.846 -22.964 1.00 60.42 H new ATOM 0 HD23 LEU A 32 -0.761 5.339 -22.705 1.00 60.42 H new ATOM 485 N CYS A 33 -2.171 2.501 -25.982 1.00 0.24 N ATOM 486 CA CYS A 33 -2.460 1.636 -27.119 1.00 32.45 C ATOM 487 C CYS A 33 -1.642 2.049 -28.339 1.00 31.44 C ATOM 488 O CYS A 33 -0.961 3.074 -28.323 1.00 73.52 O ATOM 489 CB CYS A 33 -3.953 1.679 -27.453 1.00 5.31 C ATOM 490 SG CYS A 33 -4.887 0.226 -26.876 1.00 23.31 S ATOM 0 H CYS A 33 -1.944 3.464 -26.232 1.00 0.24 H new ATOM 0 HA CYS A 33 -2.185 0.617 -26.847 1.00 32.45 H new ATOM 0 HB2 CYS A 33 -4.387 2.576 -27.011 1.00 5.31 H new ATOM 0 HB3 CYS A 33 -4.070 1.767 -28.533 1.00 5.31 H new ATOM 495 N GLU A 34 -1.715 1.243 -29.394 1.00 30.04 N ATOM 496 CA GLU A 34 -0.981 1.525 -30.621 1.00 63.14 C ATOM 497 C GLU A 34 -1.713 2.562 -31.467 1.00 53.35 C ATOM 498 O GLU A 34 -2.932 2.711 -31.371 1.00 50.32 O ATOM 499 CB GLU A 34 -0.781 0.241 -31.429 1.00 75.31 C ATOM 500 CG GLU A 34 0.639 -0.295 -31.379 1.00 64.33 C ATOM 501 CD GLU A 34 1.230 -0.254 -29.983 1.00 41.43 C ATOM 502 OE1 GLU A 34 0.542 -0.683 -29.034 1.00 53.11 O ATOM 503 OE2 GLU A 34 2.382 0.209 -29.841 1.00 34.54 O ATOM 0 H GLU A 34 -2.275 0.391 -29.423 1.00 30.04 H new ATOM 0 HA GLU A 34 -0.006 1.928 -30.346 1.00 63.14 H new ATOM 0 HB2 GLU A 34 -1.462 -0.523 -31.055 1.00 75.31 H new ATOM 0 HB3 GLU A 34 -1.053 0.429 -32.468 1.00 75.31 H new ATOM 0 HG2 GLU A 34 0.648 -1.322 -31.743 1.00 64.33 H new ATOM 0 HG3 GLU A 34 1.267 0.288 -32.053 1.00 64.33 H new ATOM 510 N THR A 35 -0.961 3.279 -32.297 1.00 72.11 N ATOM 511 CA THR A 35 -1.537 4.303 -33.159 1.00 1.40 C ATOM 512 C THR A 35 -2.528 3.698 -34.146 1.00 15.10 C ATOM 513 O THR A 35 -3.468 4.362 -34.582 1.00 61.22 O ATOM 514 CB THR A 35 -0.445 5.057 -33.942 1.00 55.03 C ATOM 515 OG1 THR A 35 0.479 5.665 -33.033 1.00 55.20 O ATOM 516 CG2 THR A 35 -1.060 6.123 -34.837 1.00 61.33 C ATOM 0 H THR A 35 0.049 3.169 -32.390 1.00 72.11 H new ATOM 0 HA THR A 35 -2.059 5.006 -32.509 1.00 1.40 H new ATOM 0 HB THR A 35 0.083 4.339 -34.569 1.00 55.03 H new ATOM 0 HG1 THR A 35 1.171 6.141 -33.539 1.00 55.20 H new ATOM 0 HG21 THR A 35 -0.270 6.642 -35.380 1.00 61.33 H new ATOM 0 HG22 THR A 35 -1.740 5.653 -35.547 1.00 61.33 H new ATOM 0 HG23 THR A 35 -1.611 6.838 -34.226 1.00 61.33 H new ATOM 524 N ASN A 36 -2.313 2.433 -34.494 1.00 10.54 N ATOM 525 CA ASN A 36 -3.189 1.738 -35.430 1.00 0.42 C ATOM 526 C ASN A 36 -4.638 1.782 -34.954 1.00 22.42 C ATOM 527 O ASN A 36 -5.548 2.074 -35.729 1.00 60.13 O ATOM 528 CB ASN A 36 -2.739 0.286 -35.599 1.00 31.20 C ATOM 529 CG ASN A 36 -1.361 0.176 -36.222 1.00 50.24 C ATOM 530 OD1 ASN A 36 -0.450 -0.415 -35.642 1.00 74.44 O ATOM 531 ND2 ASN A 36 -1.202 0.748 -37.410 1.00 51.04 N ATOM 0 H ASN A 36 -1.540 1.869 -34.142 1.00 10.54 H new ATOM 0 HA ASN A 36 -3.127 2.245 -36.393 1.00 0.42 H new ATOM 0 HB2 ASN A 36 -2.735 -0.206 -34.626 1.00 31.20 H new ATOM 0 HB3 ASN A 36 -3.459 -0.245 -36.222 1.00 31.20 H new ATOM 0 HD21 ASN A 36 -0.297 0.708 -37.878 1.00 51.04 H new ATOM 0 HD22 ASN A 36 -1.985 1.227 -37.854 1.00 51.04 H new ATOM 538 N TRP A 37 -4.843 1.489 -33.675 1.00 11.43 N ATOM 539 CA TRP A 37 -6.181 1.495 -33.095 1.00 15.52 C ATOM 540 C TRP A 37 -6.861 2.844 -33.307 1.00 63.24 C ATOM 541 O TRP A 37 -7.846 2.945 -34.037 1.00 33.14 O ATOM 542 CB TRP A 37 -6.114 1.174 -31.601 1.00 3.51 C ATOM 543 CG TRP A 37 -5.710 -0.240 -31.315 1.00 74.50 C ATOM 544 CD1 TRP A 37 -4.466 -0.784 -31.462 1.00 0.54 C ATOM 545 CD2 TRP A 37 -6.555 -1.292 -30.836 1.00 34.15 C ATOM 546 NE1 TRP A 37 -4.486 -2.110 -31.102 1.00 54.40 N ATOM 547 CE2 TRP A 37 -5.756 -2.446 -30.713 1.00 51.34 C ATOM 548 CE3 TRP A 37 -7.908 -1.371 -30.495 1.00 74.35 C ATOM 549 CZ2 TRP A 37 -6.268 -3.661 -30.267 1.00 65.42 C ATOM 550 CZ3 TRP A 37 -8.415 -2.579 -30.053 1.00 45.31 C ATOM 551 CH2 TRP A 37 -7.596 -3.710 -29.941 1.00 63.23 C ATOM 0 H TRP A 37 -4.100 1.244 -33.020 1.00 11.43 H new ATOM 0 HA TRP A 37 -6.770 0.729 -33.598 1.00 15.52 H new ATOM 0 HB2 TRP A 37 -5.406 1.850 -31.123 1.00 3.51 H new ATOM 0 HB3 TRP A 37 -7.089 1.364 -31.152 1.00 3.51 H new ATOM 0 HD1 TRP A 37 -3.594 -0.250 -31.810 1.00 0.54 H new ATOM 0 HE1 TRP A 37 -3.685 -2.742 -31.121 1.00 54.40 H new ATOM 0 HE3 TRP A 37 -8.546 -0.504 -30.575 1.00 74.35 H new ATOM 0 HZ2 TRP A 37 -5.639 -4.535 -30.181 1.00 65.42 H new ATOM 0 HZ3 TRP A 37 -9.460 -2.652 -29.790 1.00 45.31 H new ATOM 0 HH2 TRP A 37 -8.021 -4.639 -29.590 1.00 63.23 H new ATOM 562 N GLY A 38 -6.327 3.879 -32.666 1.00 23.35 N ATOM 563 CA GLY A 38 -6.895 5.207 -32.798 1.00 51.41 C ATOM 564 C GLY A 38 -7.876 5.532 -31.689 1.00 23.13 C ATOM 565 O GLY A 38 -8.718 4.708 -31.334 1.00 63.02 O ATOM 0 H GLY A 38 -5.511 3.821 -32.057 1.00 23.35 H new ATOM 0 HA2 GLY A 38 -6.092 5.944 -32.796 1.00 51.41 H new ATOM 0 HA3 GLY A 38 -7.400 5.289 -33.761 1.00 51.41 H new ATOM 569 N GLY A 39 -7.766 6.737 -31.137 1.00 64.31 N ATOM 570 CA GLY A 39 -8.655 7.146 -30.066 1.00 3.14 C ATOM 571 C GLY A 39 -8.023 6.989 -28.697 1.00 13.35 C ATOM 572 O GLY A 39 -6.881 6.547 -28.581 1.00 3.14 O ATOM 0 H GLY A 39 -7.077 7.437 -31.413 1.00 64.31 H new ATOM 0 HA2 GLY A 39 -8.942 8.187 -30.213 1.00 3.14 H new ATOM 0 HA3 GLY A 39 -9.569 6.554 -30.111 1.00 3.14 H new ATOM 576 N GLN A 40 -8.768 7.354 -27.658 1.00 20.02 N ATOM 577 CA GLN A 40 -8.272 7.253 -26.290 1.00 53.42 C ATOM 578 C GLN A 40 -8.669 5.920 -25.664 1.00 41.51 C ATOM 579 O GLN A 40 -7.826 5.199 -25.129 1.00 73.31 O ATOM 580 CB GLN A 40 -8.811 8.408 -25.444 1.00 3.21 C ATOM 581 CG GLN A 40 -8.344 8.372 -23.998 1.00 33.44 C ATOM 582 CD GLN A 40 -7.502 9.576 -23.625 1.00 61.33 C ATOM 583 OE1 GLN A 40 -6.764 10.112 -24.453 1.00 33.40 O ATOM 584 NE2 GLN A 40 -7.607 10.008 -22.374 1.00 54.54 N ATOM 0 H GLN A 40 -9.716 7.722 -27.737 1.00 20.02 H new ATOM 0 HA GLN A 40 -7.184 7.310 -26.319 1.00 53.42 H new ATOM 0 HB2 GLN A 40 -8.502 9.352 -25.894 1.00 3.21 H new ATOM 0 HB3 GLN A 40 -9.901 8.386 -25.466 1.00 3.21 H new ATOM 0 HG2 GLN A 40 -9.212 8.324 -23.341 1.00 33.44 H new ATOM 0 HG3 GLN A 40 -7.766 7.463 -23.830 1.00 33.44 H new ATOM 0 HE21 GLN A 40 -8.231 9.534 -21.721 1.00 54.54 H new ATOM 0 HE22 GLN A 40 -7.064 10.814 -22.066 1.00 54.54 H new ATOM 593 N LEU A 41 -9.956 5.600 -25.734 1.00 31.32 N ATOM 594 CA LEU A 41 -10.465 4.353 -25.173 1.00 72.33 C ATOM 595 C LEU A 41 -9.814 3.148 -25.844 1.00 65.13 C ATOM 596 O LEU A 41 -9.731 2.067 -25.260 1.00 1.44 O ATOM 597 CB LEU A 41 -11.985 4.281 -25.335 1.00 23.11 C ATOM 598 CG LEU A 41 -12.755 5.562 -25.014 1.00 51.23 C ATOM 599 CD1 LEU A 41 -14.254 5.318 -25.095 1.00 0.21 C ATOM 600 CD2 LEU A 41 -12.371 6.085 -23.638 1.00 12.03 C ATOM 0 H LEU A 41 -10.666 6.186 -26.173 1.00 31.32 H new ATOM 0 HA LEU A 41 -10.217 4.333 -24.112 1.00 72.33 H new ATOM 0 HB2 LEU A 41 -12.208 3.995 -26.363 1.00 23.11 H new ATOM 0 HB3 LEU A 41 -12.361 3.484 -24.694 1.00 23.11 H new ATOM 0 HG LEU A 41 -12.490 6.317 -25.754 1.00 51.23 H new ATOM 0 HD11 LEU A 41 -14.786 6.241 -24.863 1.00 0.21 H new ATOM 0 HD12 LEU A 41 -14.516 4.991 -26.101 1.00 0.21 H new ATOM 0 HD13 LEU A 41 -14.536 4.547 -24.378 1.00 0.21 H new ATOM 0 HD21 LEU A 41 -12.929 6.997 -23.427 1.00 12.03 H new ATOM 0 HD22 LEU A 41 -12.606 5.333 -22.884 1.00 12.03 H new ATOM 0 HD23 LEU A 41 -11.303 6.300 -23.616 1.00 12.03 H new ATOM 612 N CYS A 42 -9.350 3.341 -27.075 1.00 1.35 N ATOM 613 CA CYS A 42 -8.703 2.272 -27.826 1.00 14.05 C ATOM 614 C CYS A 42 -9.638 1.077 -27.984 1.00 75.42 C ATOM 615 O CYS A 42 -9.647 0.167 -27.154 1.00 42.42 O ATOM 616 CB CYS A 42 -7.415 1.836 -27.126 1.00 4.12 C ATOM 617 SG CYS A 42 -6.621 0.375 -27.871 1.00 53.54 S ATOM 0 H CYS A 42 -9.410 4.229 -27.573 1.00 1.35 H new ATOM 0 HA CYS A 42 -8.458 2.654 -28.817 1.00 14.05 H new ATOM 0 HB2 CYS A 42 -6.709 2.666 -27.138 1.00 4.12 H new ATOM 0 HB3 CYS A 42 -7.637 1.622 -26.081 1.00 4.12 H new ATOM 622 N ASP A 43 -10.424 1.085 -29.055 1.00 40.34 N ATOM 623 CA ASP A 43 -11.362 0.002 -29.325 1.00 31.35 C ATOM 624 C ASP A 43 -11.478 -0.258 -30.823 1.00 45.54 C ATOM 625 O ASP A 43 -10.784 0.366 -31.628 1.00 34.14 O ATOM 626 CB ASP A 43 -12.738 0.334 -28.744 1.00 62.43 C ATOM 627 CG ASP A 43 -13.197 1.732 -29.107 1.00 51.03 C ATOM 628 OD1 ASP A 43 -13.806 1.896 -30.185 1.00 73.33 O ATOM 629 OD2 ASP A 43 -12.948 2.663 -28.313 1.00 32.41 O ATOM 0 H ASP A 43 -10.430 1.831 -29.751 1.00 40.34 H new ATOM 0 HA ASP A 43 -10.982 -0.901 -28.847 1.00 31.35 H new ATOM 0 HB2 ASP A 43 -13.467 -0.390 -29.107 1.00 62.43 H new ATOM 0 HB3 ASP A 43 -12.704 0.236 -27.659 1.00 62.43 H new ATOM 634 N LYS A 44 -12.357 -1.182 -31.193 1.00 31.43 N ATOM 635 CA LYS A 44 -12.565 -1.525 -32.595 1.00 25.24 C ATOM 636 C LYS A 44 -13.894 -0.973 -33.099 1.00 1.12 C ATOM 637 O LYS A 44 -14.499 -0.109 -32.463 1.00 74.35 O ATOM 638 CB LYS A 44 -12.528 -3.044 -32.780 1.00 43.25 C ATOM 639 CG LYS A 44 -11.226 -3.681 -32.326 1.00 11.14 C ATOM 640 CD LYS A 44 -11.455 -4.673 -31.198 1.00 32.31 C ATOM 641 CE LYS A 44 -11.721 -6.072 -31.732 1.00 63.41 C ATOM 642 NZ LYS A 44 -10.698 -7.048 -31.263 1.00 75.50 N ATOM 0 H LYS A 44 -12.938 -1.708 -30.540 1.00 31.43 H new ATOM 0 HA LYS A 44 -11.761 -1.074 -33.177 1.00 25.24 H new ATOM 0 HB2 LYS A 44 -13.353 -3.489 -32.225 1.00 43.25 H new ATOM 0 HB3 LYS A 44 -12.689 -3.277 -33.832 1.00 43.25 H new ATOM 0 HG2 LYS A 44 -10.755 -4.188 -33.168 1.00 11.14 H new ATOM 0 HG3 LYS A 44 -10.536 -2.905 -31.995 1.00 11.14 H new ATOM 0 HD2 LYS A 44 -10.582 -4.691 -30.545 1.00 32.31 H new ATOM 0 HD3 LYS A 44 -12.300 -4.347 -30.591 1.00 32.31 H new ATOM 0 HE2 LYS A 44 -12.710 -6.401 -31.413 1.00 63.41 H new ATOM 0 HE3 LYS A 44 -11.729 -6.049 -32.822 1.00 63.41 H new ATOM 0 HZ1 LYS A 44 -10.914 -7.990 -31.648 1.00 75.50 H new ATOM 0 HZ2 LYS A 44 -9.757 -6.748 -31.589 1.00 75.50 H new ATOM 0 HZ3 LYS A 44 -10.708 -7.089 -30.224 1.00 75.50 H new