USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 260 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 LYS NZ :NH3+ 161:sc= -0.0349 (180deg=-0.352) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0.473 K(o=0.47,f=-5.8!) USER MOD Single : A 16 LYS NZ :NH3+ -162:sc= -0.0957 (180deg=-0.559) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 9:sc= 0.812 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.056 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 44:sc= 0.661 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= -1.04 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.907 0.571 -3.216 1.00 62.10 N ATOM 9 CA ASP A 2 0.011 0.249 -4.320 1.00 71.35 C ATOM 10 C ASP A 2 0.802 -0.094 -5.579 1.00 35.32 C ATOM 11 O ASP A 2 1.775 0.582 -5.916 1.00 65.54 O ATOM 12 CB ASP A 2 -0.931 1.421 -4.599 1.00 63.04 C ATOM 13 CG ASP A 2 -0.211 2.756 -4.596 1.00 61.13 C ATOM 14 OD1 ASP A 2 0.495 3.050 -5.583 1.00 34.22 O ATOM 15 OD2 ASP A 2 -0.354 3.505 -3.607 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.579 -0.622 -4.034 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -1.413 1.274 -5.565 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -1.721 1.436 -3.848 1.00 63.04 H new ATOM 20 N ILE A 3 0.379 -1.148 -6.267 1.00 65.02 N ATOM 21 CA ILE A 3 1.048 -1.582 -7.488 1.00 62.21 C ATOM 22 C ILE A 3 0.593 -0.756 -8.686 1.00 1.00 C ATOM 23 O ILE A 3 -0.597 -0.695 -8.997 1.00 25.10 O ATOM 24 CB ILE A 3 0.785 -3.072 -7.776 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.212 -3.927 -6.581 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.520 -3.506 -9.035 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.122 -4.110 -5.549 1.00 33.10 C ATOM 0 H ILE A 3 -0.424 -1.718 -6.000 1.00 65.02 H new ATOM 0 HA ILE A 3 2.117 -1.435 -7.332 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.284 -3.213 -7.937 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.529 -4.906 -6.940 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.078 -3.466 -6.105 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.324 -4.561 -9.225 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.172 -2.914 -9.882 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.591 -3.354 -8.902 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.495 -4.726 -4.731 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.180 -3.137 -5.162 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.736 -4.599 -6.009 1.00 33.10 H new ATOM 39 N LYS A 4 1.549 -0.122 -9.359 1.00 42.23 N ATOM 40 CA LYS A 4 1.248 0.698 -10.526 1.00 60.33 C ATOM 41 C LYS A 4 0.832 -0.170 -11.709 1.00 34.13 C ATOM 42 O LYS A 4 1.406 -1.234 -11.943 1.00 0.02 O ATOM 43 CB LYS A 4 2.464 1.546 -10.905 1.00 0.52 C ATOM 44 CG LYS A 4 2.258 2.380 -12.157 1.00 53.23 C ATOM 45 CD LYS A 4 3.558 3.011 -12.629 1.00 21.10 C ATOM 46 CE LYS A 4 4.482 1.978 -13.256 1.00 14.23 C ATOM 47 NZ LYS A 4 3.913 1.415 -14.511 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.539 -0.161 -9.115 1.00 42.23 H new ATOM 0 HA LYS A 4 0.417 1.357 -10.272 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.708 2.208 -10.074 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.322 0.890 -11.053 1.00 0.52 H new ATOM 0 HG2 LYS A 4 1.848 1.753 -12.949 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.525 3.162 -11.958 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.341 3.795 -13.355 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.060 3.486 -11.786 1.00 21.10 H new ATOM 0 HE2 LYS A 4 5.448 2.436 -13.469 1.00 14.23 H new ATOM 0 HE3 LYS A 4 4.661 1.172 -12.545 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 4.672 0.976 -15.070 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 3.197 0.698 -14.277 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 3.471 2.177 -15.064 1.00 54.30 H new ATOM 61 N CYS A 5 -0.169 0.290 -12.452 1.00 10.41 N ATOM 62 CA CYS A 5 -0.661 -0.444 -13.611 1.00 21.11 C ATOM 63 C CYS A 5 -1.616 0.418 -14.434 1.00 1.33 C ATOM 64 O CYS A 5 -1.922 1.550 -14.064 1.00 73.11 O ATOM 65 CB CYS A 5 -1.367 -1.726 -13.167 1.00 60.55 C ATOM 66 SG CYS A 5 -2.653 -1.467 -11.902 1.00 4.21 S ATOM 0 H CYS A 5 -0.655 1.168 -12.272 1.00 10.41 H new ATOM 0 HA CYS A 5 0.194 -0.706 -14.235 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.820 -2.199 -14.038 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.624 -2.421 -12.777 1.00 60.55 H new ATOM 71 N SER A 6 -2.082 -0.129 -15.552 1.00 42.24 N ATOM 72 CA SER A 6 -2.999 0.589 -16.430 1.00 61.44 C ATOM 73 C SER A 6 -4.338 -0.136 -16.526 1.00 32.03 C ATOM 74 O SER A 6 -5.393 0.453 -16.288 1.00 63.32 O ATOM 75 CB SER A 6 -2.389 0.742 -17.825 1.00 50.22 C ATOM 76 OG SER A 6 -1.097 1.320 -17.755 1.00 20.54 O ATOM 0 H SER A 6 -1.840 -1.067 -15.871 1.00 42.24 H new ATOM 0 HA SER A 6 -3.170 1.578 -16.005 1.00 61.44 H new ATOM 0 HB2 SER A 6 -2.329 -0.233 -18.308 1.00 50.22 H new ATOM 0 HB3 SER A 6 -3.037 1.364 -18.442 1.00 50.22 H new ATOM 0 HG SER A 6 -0.728 1.406 -18.659 1.00 20.54 H new ATOM 82 N GLY A 7 -4.288 -1.417 -16.876 1.00 64.14 N ATOM 83 CA GLY A 7 -5.503 -2.201 -16.998 1.00 33.31 C ATOM 84 C GLY A 7 -5.882 -2.889 -15.700 1.00 44.41 C ATOM 85 O GLY A 7 -5.228 -2.699 -14.674 1.00 64.33 O ATOM 0 H GLY A 7 -3.428 -1.926 -17.077 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.320 -1.552 -17.314 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.371 -2.951 -17.778 1.00 33.31 H new ATOM 89 N THR A 8 -6.943 -3.689 -15.744 1.00 13.31 N ATOM 90 CA THR A 8 -7.410 -4.405 -14.564 1.00 70.34 C ATOM 91 C THR A 8 -6.566 -5.647 -14.305 1.00 24.33 C ATOM 92 O THR A 8 -6.020 -5.823 -13.216 1.00 53.31 O ATOM 93 CB THR A 8 -8.886 -4.819 -14.706 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.626 -3.782 -15.360 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.500 -5.108 -13.345 1.00 22.01 C ATOM 0 H THR A 8 -7.495 -3.857 -16.585 1.00 13.31 H new ATOM 0 HA THR A 8 -7.313 -3.722 -13.720 1.00 70.34 H new ATOM 0 HB THR A 8 -8.929 -5.728 -15.306 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.563 -4.054 -15.448 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.543 -5.398 -13.471 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.953 -5.919 -12.864 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.445 -4.214 -12.724 1.00 22.01 H new ATOM 103 N ARG A 9 -6.462 -6.506 -15.314 1.00 63.03 N ATOM 104 CA ARG A 9 -5.685 -7.734 -15.194 1.00 35.22 C ATOM 105 C ARG A 9 -4.277 -7.439 -14.686 1.00 62.21 C ATOM 106 O ARG A 9 -3.735 -8.182 -13.868 1.00 12.24 O ATOM 107 CB ARG A 9 -5.611 -8.449 -16.545 1.00 50.11 C ATOM 108 CG ARG A 9 -5.053 -7.584 -17.662 1.00 54.31 C ATOM 109 CD ARG A 9 -3.600 -7.924 -17.957 1.00 31.23 C ATOM 110 NE ARG A 9 -3.266 -7.721 -19.364 1.00 53.25 N ATOM 111 CZ ARG A 9 -3.678 -8.521 -20.341 1.00 74.41 C ATOM 112 NH1 ARG A 9 -4.438 -9.573 -20.065 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -3.332 -8.271 -21.597 1.00 42.11 N ATOM 0 H ARG A 9 -6.906 -6.374 -16.223 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.185 -8.382 -14.474 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.990 -9.339 -16.442 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.609 -8.787 -16.823 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.650 -7.722 -18.563 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -5.133 -6.533 -17.384 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -2.950 -7.306 -17.337 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -3.408 -8.962 -17.685 1.00 31.23 H new ATOM 0 HE ARG A 9 -2.684 -6.920 -19.610 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -4.707 -9.769 -19.101 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -4.753 -10.186 -20.817 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -2.748 -7.463 -21.814 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -3.650 -8.887 -22.346 1.00 42.11 H new ATOM 127 N GLN A 10 -3.693 -6.350 -15.175 1.00 2.21 N ATOM 128 CA GLN A 10 -2.348 -5.958 -14.770 1.00 65.23 C ATOM 129 C GLN A 10 -2.228 -5.914 -13.250 1.00 0.55 C ATOM 130 O GLN A 10 -1.158 -6.159 -12.694 1.00 51.15 O ATOM 131 CB GLN A 10 -1.992 -4.594 -15.362 1.00 4.11 C ATOM 132 CG GLN A 10 -1.657 -4.642 -16.844 1.00 74.01 C ATOM 133 CD GLN A 10 -0.790 -3.479 -17.284 1.00 42.22 C ATOM 134 OE1 GLN A 10 -1.251 -2.340 -17.359 1.00 13.10 O ATOM 135 NE2 GLN A 10 0.474 -3.760 -17.579 1.00 2.11 N ATOM 0 H GLN A 10 -4.130 -5.724 -15.852 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.649 -6.704 -15.149 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.828 -3.912 -15.209 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.141 -4.183 -14.819 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.144 -5.577 -17.066 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -2.581 -4.640 -17.422 1.00 74.01 H new ATOM 0 HE21 GLN A 10 0.815 -4.718 -17.503 1.00 2.11 H new ATOM 0 HE22 GLN A 10 1.104 -3.017 -17.882 1.00 2.11 H new ATOM 144 N CYS A 11 -3.333 -5.599 -12.584 1.00 12.13 N ATOM 145 CA CYS A 11 -3.354 -5.521 -11.128 1.00 65.14 C ATOM 146 C CYS A 11 -3.551 -6.902 -10.512 1.00 41.34 C ATOM 147 O CYS A 11 -2.945 -7.231 -9.492 1.00 2.11 O ATOM 148 CB CYS A 11 -4.465 -4.579 -10.662 1.00 10.03 C ATOM 149 SG CYS A 11 -4.648 -4.482 -8.852 1.00 1.12 S ATOM 0 H CYS A 11 -4.227 -5.393 -13.030 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.392 -5.129 -10.797 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.266 -3.580 -11.050 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.410 -4.907 -11.095 1.00 10.03 H new ATOM 154 N TRP A 12 -4.401 -7.707 -11.138 1.00 72.32 N ATOM 155 CA TRP A 12 -4.679 -9.054 -10.652 1.00 3.31 C ATOM 156 C TRP A 12 -3.388 -9.850 -10.488 1.00 33.15 C ATOM 157 O TRP A 12 -3.231 -10.604 -9.529 1.00 61.15 O ATOM 158 CB TRP A 12 -5.622 -9.780 -11.612 1.00 71.44 C ATOM 159 CG TRP A 12 -6.961 -9.119 -11.743 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.410 -8.032 -11.048 1.00 73.05 C ATOM 161 CD2 TRP A 12 -8.025 -9.505 -12.620 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.689 -7.718 -11.441 1.00 4.11 N ATOM 163 CE2 TRP A 12 -9.089 -8.606 -12.405 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.182 -10.518 -13.568 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.290 -8.694 -13.103 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.376 -10.605 -14.259 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.417 -9.697 -14.025 1.00 44.03 C ATOM 0 H TRP A 12 -4.910 -7.451 -11.984 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.159 -8.970 -9.677 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.155 -9.837 -12.595 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.763 -10.804 -11.267 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.843 -7.498 -10.300 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.250 -6.949 -11.075 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.385 -11.221 -13.758 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.093 -7.995 -12.923 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.509 -11.387 -14.992 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.337 -9.790 -14.583 1.00 44.03 H new ATOM 178 N GLY A 13 -2.468 -9.677 -11.432 1.00 71.22 N ATOM 179 CA GLY A 13 -1.203 -10.387 -11.373 1.00 42.02 C ATOM 180 C GLY A 13 -0.524 -10.249 -10.025 1.00 40.21 C ATOM 181 O GLY A 13 -0.392 -11.214 -9.271 1.00 54.21 O ATOM 0 H GLY A 13 -2.576 -9.059 -12.236 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.372 -11.443 -11.585 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.540 -10.008 -12.151 1.00 42.02 H new ATOM 185 N PRO A 14 -0.077 -9.026 -9.705 1.00 4.43 N ATOM 186 CA PRO A 14 0.602 -8.737 -8.438 1.00 22.31 C ATOM 187 C PRO A 14 -0.344 -8.810 -7.244 1.00 31.34 C ATOM 188 O PRO A 14 0.078 -9.085 -6.120 1.00 32.04 O ATOM 189 CB PRO A 14 1.115 -7.307 -8.628 1.00 13.02 C ATOM 190 CG PRO A 14 0.198 -6.707 -9.638 1.00 33.44 C ATOM 191 CD PRO A 14 -0.198 -7.831 -10.556 1.00 22.03 C ATOM 0 HA PRO A 14 1.388 -9.461 -8.222 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.091 -6.750 -7.691 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.148 -7.300 -8.977 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.677 -6.268 -9.159 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.694 -5.908 -10.190 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.214 -7.705 -10.930 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.457 -7.889 -11.426 1.00 22.03 H new ATOM 199 N CYS A 15 -1.625 -8.562 -7.495 1.00 62.23 N ATOM 200 CA CYS A 15 -2.632 -8.600 -6.441 1.00 3.44 C ATOM 201 C CYS A 15 -2.789 -10.013 -5.887 1.00 30.12 C ATOM 202 O CYS A 15 -3.028 -10.202 -4.695 1.00 73.25 O ATOM 203 CB CYS A 15 -3.976 -8.097 -6.973 1.00 74.34 C ATOM 204 SG CYS A 15 -5.285 -7.999 -5.711 1.00 62.22 S ATOM 0 H CYS A 15 -1.990 -8.333 -8.419 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.300 -7.948 -5.633 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.834 -7.109 -7.412 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.307 -8.757 -7.774 1.00 74.34 H new ATOM 209 N LYS A 16 -2.652 -11.004 -6.763 1.00 64.42 N ATOM 210 CA LYS A 16 -2.776 -12.400 -6.365 1.00 3.12 C ATOM 211 C LYS A 16 -1.658 -12.793 -5.403 1.00 25.42 C ATOM 212 O LYS A 16 -1.890 -13.499 -4.421 1.00 50.24 O ATOM 213 CB LYS A 16 -2.746 -13.308 -7.596 1.00 71.40 C ATOM 214 CG LYS A 16 -3.705 -14.483 -7.508 1.00 31.03 C ATOM 215 CD LYS A 16 -3.172 -15.571 -6.591 1.00 10.24 C ATOM 216 CE LYS A 16 -1.929 -16.228 -7.168 1.00 12.14 C ATOM 217 NZ LYS A 16 -2.156 -16.721 -8.555 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.455 -10.865 -7.754 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.731 -12.522 -5.854 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -2.989 -12.717 -8.479 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.733 -13.686 -7.734 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.672 -14.138 -7.141 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.870 -14.894 -8.504 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -2.939 -15.144 -5.615 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -3.943 -16.325 -6.433 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -1.106 -15.513 -7.167 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.629 -17.060 -6.531 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -1.421 -17.414 -8.802 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -3.091 -17.172 -8.614 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.115 -15.921 -9.219 1.00 44.01 H new ATOM 231 N LYS A 17 -0.447 -12.330 -5.691 1.00 20.43 N ATOM 232 CA LYS A 17 0.707 -12.630 -4.851 1.00 52.42 C ATOM 233 C LYS A 17 0.455 -12.207 -3.408 1.00 3.52 C ATOM 234 O LYS A 17 0.628 -12.997 -2.481 1.00 41.22 O ATOM 235 CB LYS A 17 1.953 -11.924 -5.390 1.00 61.20 C ATOM 236 CG LYS A 17 3.249 -12.417 -4.769 1.00 31.15 C ATOM 237 CD LYS A 17 3.541 -13.856 -5.158 1.00 5.45 C ATOM 238 CE LYS A 17 4.915 -14.296 -4.674 1.00 32.53 C ATOM 239 NZ LYS A 17 5.976 -14.002 -5.676 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.239 -11.745 -6.500 1.00 20.43 H new ATOM 0 HA LYS A 17 0.869 -13.708 -4.872 1.00 52.42 H new ATOM 0 HB2 LYS A 17 2.001 -12.064 -6.470 1.00 61.20 H new ATOM 0 HB3 LYS A 17 1.859 -10.853 -5.212 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.073 -11.778 -5.088 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.187 -12.338 -3.684 1.00 31.15 H new ATOM 0 HD2 LYS A 17 2.778 -14.510 -4.735 1.00 5.45 H new ATOM 0 HD3 LYS A 17 3.485 -13.960 -6.242 1.00 5.45 H new ATOM 0 HE2 LYS A 17 5.149 -13.790 -3.738 1.00 32.53 H new ATOM 0 HE3 LYS A 17 4.901 -15.365 -4.463 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 6.897 -14.317 -5.309 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 5.766 -14.505 -6.562 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 6.007 -12.979 -5.858 1.00 63.43 H new ATOM 253 N GLN A 18 0.043 -10.956 -3.226 1.00 3.42 N ATOM 254 CA GLN A 18 -0.234 -10.430 -1.895 1.00 74.11 C ATOM 255 C GLN A 18 -1.528 -11.015 -1.337 1.00 31.40 C ATOM 256 O GLN A 18 -1.584 -11.431 -0.179 1.00 41.21 O ATOM 257 CB GLN A 18 -0.328 -8.903 -1.936 1.00 50.14 C ATOM 258 CG GLN A 18 1.015 -8.207 -1.789 1.00 1.24 C ATOM 259 CD GLN A 18 1.383 -7.948 -0.342 1.00 33.51 C ATOM 260 OE1 GLN A 18 2.246 -8.622 0.221 1.00 40.45 O ATOM 261 NE2 GLN A 18 0.729 -6.967 0.269 1.00 65.50 N ATOM 0 H GLN A 18 -0.106 -10.289 -3.983 1.00 3.42 H new ATOM 0 HA GLN A 18 0.587 -10.719 -1.240 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.783 -8.600 -2.879 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.991 -8.567 -1.139 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.789 -8.818 -2.253 1.00 1.24 H new ATOM 0 HG3 GLN A 18 0.990 -7.260 -2.329 1.00 1.24 H new ATOM 0 HE21 GLN A 18 0.021 -6.434 -0.236 1.00 65.50 H new ATOM 0 HE22 GLN A 18 0.934 -6.747 1.243 1.00 65.50 H new ATOM 270 N THR A 19 -2.565 -11.044 -2.166 1.00 31.11 N ATOM 271 CA THR A 19 -3.859 -11.576 -1.755 1.00 55.23 C ATOM 272 C THR A 19 -4.470 -12.441 -2.851 1.00 11.43 C ATOM 273 O THR A 19 -4.721 -11.971 -3.962 1.00 51.24 O ATOM 274 CB THR A 19 -4.843 -10.447 -1.398 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.281 -9.784 -2.590 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.196 -9.441 -0.460 1.00 74.11 C ATOM 0 H THR A 19 -2.535 -10.705 -3.128 1.00 31.11 H new ATOM 0 HA THR A 19 -3.683 -12.187 -0.870 1.00 55.23 H new ATOM 0 HB THR A 19 -5.701 -10.890 -0.893 1.00 50.44 H new ATOM 0 HG1 THR A 19 -4.973 -10.284 -3.374 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.911 -8.653 -0.222 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.891 -9.943 0.458 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.322 -9.004 -0.942 1.00 74.11 H new ATOM 284 N THR A 20 -4.710 -13.710 -2.534 1.00 61.13 N ATOM 285 CA THR A 20 -5.292 -14.641 -3.491 1.00 1.13 C ATOM 286 C THR A 20 -6.452 -14.001 -4.245 1.00 5.33 C ATOM 287 O THR A 20 -6.662 -14.271 -5.427 1.00 5.34 O ATOM 288 CB THR A 20 -5.791 -15.922 -2.797 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.557 -15.585 -1.635 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.623 -16.812 -2.398 1.00 3.31 C ATOM 0 H THR A 20 -4.510 -14.116 -1.620 1.00 61.13 H new ATOM 0 HA THR A 20 -4.503 -14.902 -4.196 1.00 1.13 H new ATOM 0 HB THR A 20 -6.420 -16.467 -3.501 1.00 61.25 H new ATOM 0 HG1 THR A 20 -6.872 -16.406 -1.201 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.000 -17.710 -1.910 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.059 -17.092 -3.287 1.00 3.31 H new ATOM 0 HG23 THR A 20 -3.972 -16.272 -1.711 1.00 3.31 H new ATOM 298 N CYS A 21 -7.203 -13.150 -3.554 1.00 64.14 N ATOM 299 CA CYS A 21 -8.344 -12.471 -4.157 1.00 5.11 C ATOM 300 C CYS A 21 -7.881 -11.439 -5.182 1.00 40.40 C ATOM 301 O CYS A 21 -7.545 -10.308 -4.833 1.00 21.12 O ATOM 302 CB CYS A 21 -9.188 -11.791 -3.079 1.00 1.52 C ATOM 303 SG CYS A 21 -10.226 -12.936 -2.115 1.00 50.33 S ATOM 0 H CYS A 21 -7.042 -12.914 -2.575 1.00 64.14 H new ATOM 0 HA CYS A 21 -8.952 -13.218 -4.667 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.526 -11.257 -2.398 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.829 -11.046 -3.551 1.00 1.52 H new ATOM 308 N THR A 22 -7.866 -11.839 -6.450 1.00 14.00 N ATOM 309 CA THR A 22 -7.443 -10.951 -7.526 1.00 51.41 C ATOM 310 C THR A 22 -8.423 -9.796 -7.702 1.00 53.53 C ATOM 311 O THR A 22 -8.063 -8.738 -8.215 1.00 3.31 O ATOM 312 CB THR A 22 -7.315 -11.708 -8.862 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.263 -12.782 -8.909 1.00 3.21 O ATOM 314 CG2 THR A 22 -5.908 -12.260 -9.038 1.00 14.31 C ATOM 0 H THR A 22 -8.142 -12.772 -6.757 1.00 14.00 H new ATOM 0 HA THR A 22 -6.466 -10.557 -7.245 1.00 51.41 H new ATOM 0 HB THR A 22 -7.518 -11.008 -9.672 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.177 -13.257 -9.762 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.841 -12.790 -9.988 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.191 -11.439 -9.030 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.682 -12.947 -8.222 1.00 14.31 H new ATOM 322 N ASN A 23 -9.663 -10.008 -7.273 1.00 53.41 N ATOM 323 CA ASN A 23 -10.695 -8.983 -7.383 1.00 34.21 C ATOM 324 C ASN A 23 -10.182 -7.638 -6.876 1.00 20.55 C ATOM 325 O ASN A 23 -10.055 -7.425 -5.671 1.00 5.23 O ATOM 326 CB ASN A 23 -11.940 -9.397 -6.594 1.00 61.22 C ATOM 327 CG ASN A 23 -13.208 -8.777 -7.149 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.689 -9.168 -8.213 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.754 -7.804 -6.429 1.00 73.14 N ATOM 0 H ASN A 23 -9.977 -10.879 -6.846 1.00 53.41 H new ATOM 0 HA ASN A 23 -10.958 -8.878 -8.436 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.033 -10.483 -6.610 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.821 -9.102 -5.551 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.607 -7.348 -6.752 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.320 -7.513 -5.553 1.00 73.14 H new ATOM 336 N SER A 24 -9.891 -6.735 -7.807 1.00 54.05 N ATOM 337 CA SER A 24 -9.389 -5.411 -7.455 1.00 34.31 C ATOM 338 C SER A 24 -9.760 -4.388 -8.524 1.00 44.51 C ATOM 339 O SER A 24 -10.292 -4.739 -9.578 1.00 53.52 O ATOM 340 CB SER A 24 -7.869 -5.450 -7.276 1.00 75.00 C ATOM 341 OG SER A 24 -7.375 -4.191 -6.851 1.00 22.34 O ATOM 0 H SER A 24 -9.994 -6.895 -8.809 1.00 54.05 H new ATOM 0 HA SER A 24 -9.851 -5.112 -6.514 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.605 -6.214 -6.545 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.396 -5.732 -8.217 1.00 75.00 H new ATOM 0 HG SER A 24 -7.956 -3.832 -6.149 1.00 22.34 H new ATOM 347 N LYS A 25 -9.478 -3.120 -8.244 1.00 3.11 N ATOM 348 CA LYS A 25 -9.780 -2.044 -9.180 1.00 42.00 C ATOM 349 C LYS A 25 -8.584 -1.111 -9.340 1.00 25.42 C ATOM 350 O LYS A 25 -8.148 -0.474 -8.381 1.00 61.41 O ATOM 351 CB LYS A 25 -10.999 -1.252 -8.702 1.00 42.44 C ATOM 352 CG LYS A 25 -12.319 -1.803 -9.210 1.00 20.30 C ATOM 353 CD LYS A 25 -12.656 -1.264 -10.590 1.00 61.22 C ATOM 354 CE LYS A 25 -14.136 -1.422 -10.905 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.503 -2.845 -11.145 1.00 70.51 N1+ ATOM 0 H LYS A 25 -9.040 -2.812 -7.376 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.002 -2.490 -10.149 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -11.013 -1.245 -7.612 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.899 -0.216 -9.026 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.270 -2.891 -9.246 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.115 -1.543 -8.513 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.381 -0.211 -10.647 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -12.065 -1.789 -11.341 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -14.727 -1.029 -10.078 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.385 -0.829 -11.785 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -15.519 -2.911 -11.356 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -13.957 -3.213 -11.950 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -14.289 -3.407 -10.296 1.00 70.51 H new ATOM 369 N CYS A 26 -8.060 -1.031 -10.559 1.00 32.25 N ATOM 370 CA CYS A 26 -6.915 -0.175 -10.845 1.00 41.13 C ATOM 371 C CYS A 26 -7.370 1.234 -11.213 1.00 2.13 C ATOM 372 O CYS A 26 -7.824 1.480 -12.330 1.00 2.40 O ATOM 373 CB CYS A 26 -6.081 -0.767 -11.983 1.00 14.14 C ATOM 374 SG CYS A 26 -4.320 -0.307 -11.930 1.00 22.13 S ATOM 0 H CYS A 26 -8.411 -1.549 -11.365 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.301 -0.117 -9.946 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.163 -1.853 -11.952 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.502 -0.443 -12.935 1.00 14.14 H new ATOM 379 N MET A 27 -7.243 2.157 -10.265 1.00 14.44 N ATOM 380 CA MET A 27 -7.639 3.542 -10.489 1.00 2.23 C ATOM 381 C MET A 27 -6.486 4.494 -10.185 1.00 31.21 C ATOM 382 O MET A 27 -5.751 4.302 -9.217 1.00 4.41 O ATOM 383 CB MET A 27 -8.850 3.896 -9.622 1.00 42.02 C ATOM 384 CG MET A 27 -8.636 3.627 -8.142 1.00 64.14 C ATOM 385 SD MET A 27 -9.861 4.448 -7.103 1.00 13.43 S ATOM 386 CE MET A 27 -8.881 4.812 -5.648 1.00 12.31 C ATOM 0 H MET A 27 -6.869 1.971 -9.335 1.00 14.44 H new ATOM 0 HA MET A 27 -7.909 3.650 -11.539 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.090 4.950 -9.760 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.712 3.325 -9.966 1.00 42.02 H new ATOM 0 HG2 MET A 27 -8.674 2.553 -7.963 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.639 3.962 -7.856 1.00 64.14 H new ATOM 0 HE1 MET A 27 -9.501 5.322 -4.910 1.00 12.31 H new ATOM 0 HE2 MET A 27 -8.502 3.883 -5.223 1.00 12.31 H new ATOM 0 HE3 MET A 27 -8.044 5.453 -5.924 1.00 12.31 H new ATOM 396 N ASN A 28 -6.335 5.518 -11.018 1.00 52.54 N ATOM 397 CA ASN A 28 -5.270 6.498 -10.837 1.00 2.02 C ATOM 398 C ASN A 28 -3.899 5.836 -10.934 1.00 30.13 C ATOM 399 O ASN A 28 -2.963 6.217 -10.232 1.00 54.41 O ATOM 400 CB ASN A 28 -5.416 7.199 -9.484 1.00 14.20 C ATOM 401 CG ASN A 28 -6.832 7.681 -9.233 1.00 24.05 C ATOM 402 OD1 ASN A 28 -7.504 7.218 -8.312 1.00 41.04 O ATOM 403 ND2 ASN A 28 -7.293 8.617 -10.056 1.00 74.35 N ATOM 0 H ASN A 28 -6.936 5.691 -11.824 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.354 7.238 -11.633 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -5.122 6.514 -8.689 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.733 8.048 -9.442 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -8.239 8.980 -9.937 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -6.701 8.973 -10.807 1.00 74.35 H new ATOM 410 N GLY A 29 -3.787 4.843 -11.811 1.00 74.33 N ATOM 411 CA GLY A 29 -2.527 4.144 -11.983 1.00 71.42 C ATOM 412 C GLY A 29 -2.065 3.459 -10.714 1.00 42.04 C ATOM 413 O GLY A 29 -0.869 3.244 -10.514 1.00 24.02 O ATOM 0 H GLY A 29 -4.546 4.510 -12.405 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.632 3.402 -12.775 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.764 4.852 -12.308 1.00 71.42 H new ATOM 417 N LYS A 30 -3.014 3.116 -9.849 1.00 63.53 N ATOM 418 CA LYS A 30 -2.699 2.451 -8.589 1.00 43.44 C ATOM 419 C LYS A 30 -3.542 1.193 -8.412 1.00 71.13 C ATOM 420 O LYS A 30 -4.681 1.127 -8.877 1.00 11.40 O ATOM 421 CB LYS A 30 -2.931 3.404 -7.414 1.00 33.24 C ATOM 422 CG LYS A 30 -2.333 4.785 -7.623 1.00 74.01 C ATOM 423 CD LYS A 30 -1.884 5.403 -6.309 1.00 25.24 C ATOM 424 CE LYS A 30 -1.786 6.917 -6.411 1.00 11.40 C ATOM 425 NZ LYS A 30 -0.469 7.354 -6.949 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.008 3.288 -9.997 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.648 2.162 -8.612 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.003 3.503 -7.244 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.505 2.965 -6.512 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.484 4.716 -8.303 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.069 5.433 -8.098 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.587 5.135 -5.520 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -0.915 4.993 -6.025 1.00 25.24 H new ATOM 0 HE2 LYS A 30 -2.583 7.290 -7.055 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -1.940 7.358 -5.426 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 -0.443 8.392 -7.003 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 0.290 7.021 -6.321 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -0.333 6.955 -7.900 1.00 10.43 H new ATOM 439 N CYS A 31 -2.978 0.198 -7.735 1.00 43.43 N ATOM 440 CA CYS A 31 -3.679 -1.057 -7.495 1.00 4.11 C ATOM 441 C CYS A 31 -4.143 -1.152 -6.044 1.00 40.43 C ATOM 442 O CYS A 31 -3.332 -1.131 -5.119 1.00 21.25 O ATOM 443 CB CYS A 31 -2.773 -2.243 -7.832 1.00 55.25 C ATOM 444 SG CYS A 31 -3.472 -3.864 -7.384 1.00 65.24 S ATOM 0 H CYS A 31 -2.037 0.237 -7.343 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.557 -1.084 -8.141 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.563 -2.233 -8.901 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.820 -2.116 -7.318 1.00 55.25 H new ATOM 449 N LYS A 32 -5.454 -1.257 -5.854 1.00 74.21 N ATOM 450 CA LYS A 32 -6.027 -1.358 -4.518 1.00 53.14 C ATOM 451 C LYS A 32 -6.780 -2.673 -4.345 1.00 52.43 C ATOM 452 O LYS A 32 -7.940 -2.793 -4.742 1.00 3.45 O ATOM 453 CB LYS A 32 -6.970 -0.180 -4.255 1.00 62.41 C ATOM 454 CG LYS A 32 -7.785 -0.327 -2.982 1.00 24.11 C ATOM 455 CD LYS A 32 -6.894 -0.532 -1.768 1.00 63.34 C ATOM 456 CE LYS A 32 -7.520 0.052 -0.512 1.00 71.20 C ATOM 457 NZ LYS A 32 -8.512 -0.877 0.097 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.139 -1.274 -6.609 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.210 -1.331 -3.797 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.385 0.738 -4.198 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.649 -0.073 -5.101 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.399 0.562 -2.838 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.466 -1.172 -3.081 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -6.713 -1.597 -1.624 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -5.925 -0.065 -1.944 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -6.738 0.275 0.214 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -8.008 0.996 -0.755 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -8.916 -0.442 0.951 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -9.272 -1.070 -0.586 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -8.041 -1.769 0.352 1.00 24.04 H new ATOM 471 N CYS A 33 -6.114 -3.658 -3.752 1.00 32.12 N ATOM 472 CA CYS A 33 -6.719 -4.964 -3.527 1.00 63.03 C ATOM 473 C CYS A 33 -7.934 -4.850 -2.609 1.00 61.42 C ATOM 474 O CYS A 33 -7.922 -4.095 -1.636 1.00 15.41 O ATOM 475 CB CYS A 33 -5.696 -5.926 -2.918 1.00 75.43 C ATOM 476 SG CYS A 33 -4.656 -6.778 -4.148 1.00 63.24 S ATOM 0 H CYS A 33 -5.154 -3.576 -3.418 1.00 32.12 H new ATOM 0 HA CYS A 33 -7.047 -5.355 -4.490 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -5.053 -5.371 -2.235 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.223 -6.672 -2.324 1.00 75.43 H new ATOM 481 N TYR A 34 -8.980 -5.604 -2.925 1.00 11.34 N ATOM 482 CA TYR A 34 -10.203 -5.587 -2.132 1.00 13.21 C ATOM 483 C TYR A 34 -10.138 -6.616 -1.007 1.00 65.13 C ATOM 484 O TYR A 34 -10.646 -6.388 0.089 1.00 3.32 O ATOM 485 CB TYR A 34 -11.417 -5.863 -3.021 1.00 53.31 C ATOM 486 CG TYR A 34 -11.821 -4.684 -3.877 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.094 -4.843 -5.230 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.931 -3.410 -3.332 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.462 -3.768 -6.016 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.301 -2.330 -4.110 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.564 -2.514 -5.451 1.00 70.55 C ATOM 492 OH TYR A 34 -12.933 -1.441 -6.230 1.00 44.45 O ATOM 0 H TYR A 34 -9.006 -6.235 -3.726 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.304 -4.596 -1.688 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.198 -6.713 -3.668 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.260 -6.150 -2.392 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.017 -5.824 -5.675 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.724 -3.262 -2.282 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.669 -3.909 -7.067 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.384 -1.347 -3.670 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.959 -0.631 -5.680 1.00 44.45 H new ATOM 502 N GLY A 35 -9.506 -7.752 -1.289 1.00 60.11 N ATOM 503 CA GLY A 35 -9.385 -8.800 -0.293 1.00 31.44 C ATOM 504 C GLY A 35 -10.629 -9.659 -0.200 1.00 22.31 C ATOM 505 O GLY A 35 -11.664 -9.331 -0.782 1.00 24.14 O ATOM 0 H GLY A 35 -9.076 -7.965 -2.189 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.530 -9.430 -0.536 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.184 -8.351 0.680 1.00 31.44 H new ATOM 509 N CYS A 36 -10.531 -10.764 0.531 1.00 75.53 N ATOM 510 CA CYS A 36 -11.656 -11.675 0.697 1.00 65.11 C ATOM 511 C CYS A 36 -12.566 -11.216 1.833 1.00 41.33 C ATOM 512 O CYS A 36 -12.145 -11.130 2.986 1.00 10.24 O ATOM 513 CB CYS A 36 -11.155 -13.094 0.974 1.00 42.43 C ATOM 514 SG CYS A 36 -9.997 -13.732 -0.280 1.00 34.34 S ATOM 0 H CYS A 36 -9.682 -11.050 1.019 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.231 -11.673 -0.229 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.665 -13.111 1.948 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.012 -13.765 1.036 1.00 42.43 H new ATOM 519 N VAL A 37 -13.819 -10.919 1.496 1.00 53.23 N ATOM 520 CA VAL A 37 -14.789 -10.469 2.487 1.00 44.41 C ATOM 521 C VAL A 37 -15.705 -11.609 2.917 1.00 14.31 C ATOM 522 O VAL A 37 -16.663 -11.402 3.662 1.00 1.24 O ATOM 523 CB VAL A 37 -15.649 -9.311 1.945 1.00 11.13 C ATOM 524 CG1 VAL A 37 -14.777 -8.110 1.611 1.00 21.55 C ATOM 525 CG2 VAL A 37 -16.440 -9.762 0.726 1.00 35.32 C ATOM 0 H VAL A 37 -14.184 -10.982 0.546 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.221 -10.118 3.349 1.00 44.41 H new ATOM 0 HB VAL A 37 -16.356 -9.012 2.719 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -15.401 -7.302 1.230 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -14.259 -7.775 2.510 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -14.045 -8.391 0.854 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -17.042 -8.932 0.356 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -15.752 -10.088 -0.054 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -17.093 -10.590 1.002 1.00 35.32 H new