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=-0.00395 K(o=-0.0039,f=-0.74) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 38:sc= -0.0271 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.116 X(o=-0.12,f=-0.011) USER MOD Single : A 22 HIS : no HD1:sc= -3.12! C(o=-3.1!,f=-4.2!) USER MOD Single : A 26 ASN : amide:sc= -0.0395 K(o=-0.04,f=-1.5) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0584 X(o=-0.058,f=-0.018) USER MOD Single : A 40 GLN : amide:sc= -0.0107 K(o=-0.011,f=-1.2!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.127 1.562 -4.448 1.00 1.25 N ATOM 53 CA TYR A 4 -5.842 2.610 -5.166 1.00 72.25 C ATOM 54 C TYR A 4 -5.516 2.568 -6.656 1.00 50.33 C ATOM 55 O TYR A 4 -4.418 2.934 -7.074 1.00 21.25 O ATOM 56 CB TYR A 4 -5.489 3.983 -4.594 1.00 5.33 C ATOM 57 CG TYR A 4 -6.671 4.920 -4.493 1.00 31.03 C ATOM 58 CD1 TYR A 4 -7.440 5.223 -5.609 1.00 72.25 C ATOM 59 CD2 TYR A 4 -7.020 5.502 -3.280 1.00 20.51 C ATOM 60 CE1 TYR A 4 -8.521 6.079 -5.522 1.00 21.32 C ATOM 61 CE2 TYR A 4 -8.100 6.357 -3.183 1.00 10.45 C ATOM 62 CZ TYR A 4 -8.847 6.643 -4.306 1.00 40.33 C ATOM 63 OH TYR A 4 -9.924 7.495 -4.215 1.00 3.25 O ATOM 0 HA TYR A 4 -6.911 2.437 -5.040 1.00 72.25 H new ATOM 0 HB2 TYR A 4 -5.053 3.853 -3.603 1.00 5.33 H new ATOM 0 HB3 TYR A 4 -4.725 4.442 -5.221 1.00 5.33 H new ATOM 0 HD1 TYR A 4 -7.189 4.782 -6.562 1.00 72.25 H new ATOM 0 HD2 TYR A 4 -6.437 5.282 -2.398 1.00 20.51 H new ATOM 0 HE1 TYR A 4 -9.107 6.305 -6.400 1.00 21.32 H new ATOM 0 HE2 TYR A 4 -8.358 6.799 -2.232 1.00 10.45 H new ATOM 0 HH TYR A 4 -10.019 7.805 -3.290 1.00 3.25 H new ATOM 73 N GLY A 5 -6.480 2.120 -7.454 1.00 74.04 N ATOM 74 CA GLY A 5 -6.278 2.039 -8.889 1.00 71.22 C ATOM 75 C GLY A 5 -5.305 0.943 -9.276 1.00 73.34 C ATOM 76 O GLY A 5 -4.737 0.966 -10.368 1.00 62.40 O ATOM 0 H GLY A 5 -7.398 1.812 -7.132 1.00 74.04 H new ATOM 0 HA2 GLY A 5 -7.236 1.860 -9.378 1.00 71.22 H new ATOM 0 HA3 GLY A 5 -5.907 2.996 -9.255 1.00 71.22 H new ATOM 80 N TRP A 6 -5.112 -0.018 -8.380 1.00 73.12 N ATOM 81 CA TRP A 6 -4.200 -1.127 -8.634 1.00 25.24 C ATOM 82 C TRP A 6 -4.779 -2.439 -8.115 1.00 53.41 C ATOM 83 O TRP A 6 -4.550 -2.817 -6.967 1.00 14.44 O ATOM 84 CB TRP A 6 -2.844 -0.859 -7.977 1.00 72.51 C ATOM 85 CG TRP A 6 -2.095 0.277 -8.604 1.00 63.00 C ATOM 86 CD1 TRP A 6 -1.690 1.429 -7.992 1.00 35.11 C ATOM 87 CD2 TRP A 6 -1.662 0.371 -9.966 1.00 21.55 C ATOM 88 NE1 TRP A 6 -1.032 2.233 -8.891 1.00 54.10 N ATOM 89 CE2 TRP A 6 -1.001 1.606 -10.108 1.00 43.25 C ATOM 90 CE3 TRP A 6 -1.767 -0.470 -11.077 1.00 45.21 C ATOM 91 CZ2 TRP A 6 -0.449 2.019 -11.318 1.00 55.54 C ATOM 92 CZ3 TRP A 6 -1.219 -0.058 -12.277 1.00 52.03 C ATOM 93 CH2 TRP A 6 -0.567 1.177 -12.390 1.00 63.13 C ATOM 0 H TRP A 6 -5.575 -0.052 -7.472 1.00 73.12 H new ATOM 0 HA TRP A 6 -4.064 -1.213 -9.712 1.00 25.24 H new ATOM 0 HB2 TRP A 6 -2.997 -0.644 -6.919 1.00 72.51 H new ATOM 0 HB3 TRP A 6 -2.236 -1.762 -8.034 1.00 72.51 H new ATOM 0 HD1 TRP A 6 -1.862 1.672 -6.954 1.00 35.11 H new ATOM 0 HE1 TRP A 6 -0.632 3.148 -8.685 1.00 54.10 H new ATOM 0 HE3 TRP A 6 -2.267 -1.424 -10.999 1.00 45.21 H new ATOM 0 HZ2 TRP A 6 0.054 2.970 -11.407 1.00 55.54 H new ATOM 0 HZ3 TRP A 6 -1.295 -0.699 -13.143 1.00 52.03 H new ATOM 0 HH2 TRP A 6 -0.149 1.470 -13.342 1.00 63.13 H new ATOM 104 N GLN A 7 -5.530 -3.127 -8.969 1.00 22.42 N ATOM 105 CA GLN A 7 -6.142 -4.397 -8.595 1.00 11.33 C ATOM 106 C GLN A 7 -5.219 -5.565 -8.926 1.00 12.11 C ATOM 107 O GLN A 7 -4.069 -5.369 -9.315 1.00 62.14 O ATOM 108 CB GLN A 7 -7.482 -4.571 -9.311 1.00 74.30 C ATOM 109 CG GLN A 7 -7.349 -4.759 -10.814 1.00 32.44 C ATOM 110 CD GLN A 7 -8.675 -5.060 -11.484 1.00 33.11 C ATOM 111 OE1 GLN A 7 -9.734 -4.968 -10.861 1.00 43.25 O ATOM 112 NE2 GLN A 7 -8.625 -5.422 -12.760 1.00 61.44 N ATOM 0 H GLN A 7 -5.729 -2.827 -9.923 1.00 22.42 H new ATOM 0 HA GLN A 7 -6.312 -4.387 -7.518 1.00 11.33 H new ATOM 0 HB2 GLN A 7 -8.000 -5.433 -8.890 1.00 74.30 H new ATOM 0 HB3 GLN A 7 -8.105 -3.698 -9.116 1.00 74.30 H new ATOM 0 HG2 GLN A 7 -6.921 -3.858 -11.253 1.00 32.44 H new ATOM 0 HG3 GLN A 7 -6.652 -5.573 -11.014 1.00 32.44 H new ATOM 0 HE21 GLN A 7 -7.726 -5.485 -13.237 1.00 61.44 H new ATOM 0 HE22 GLN A 7 -9.486 -5.637 -13.263 1.00 61.44 H new ATOM 121 N GLY A 8 -5.732 -6.781 -8.768 1.00 31.42 N ATOM 122 CA GLY A 8 -4.940 -7.963 -9.054 1.00 31.31 C ATOM 123 C GLY A 8 -4.400 -8.617 -7.798 1.00 24.13 C ATOM 124 O GLY A 8 -4.769 -8.241 -6.685 1.00 14.04 O ATOM 0 H GLY A 8 -6.682 -6.969 -8.447 1.00 31.42 H new ATOM 0 HA2 GLY A 8 -5.550 -8.682 -9.601 1.00 31.31 H new ATOM 0 HA3 GLY A 8 -4.109 -7.691 -9.704 1.00 31.31 H new ATOM 128 N LEU A 9 -3.523 -9.600 -7.974 1.00 53.24 N ATOM 129 CA LEU A 9 -2.932 -10.309 -6.845 1.00 64.44 C ATOM 130 C LEU A 9 -2.251 -9.337 -5.887 1.00 62.14 C ATOM 131 O LEU A 9 -2.122 -9.613 -4.694 1.00 53.14 O ATOM 132 CB LEU A 9 -1.922 -11.346 -7.342 1.00 4.53 C ATOM 133 CG LEU A 9 -1.793 -12.615 -6.499 1.00 13.01 C ATOM 134 CD1 LEU A 9 -3.050 -13.463 -6.617 1.00 62.52 C ATOM 135 CD2 LEU A 9 -0.567 -13.413 -6.919 1.00 54.54 C ATOM 0 H LEU A 9 -3.206 -9.924 -8.888 1.00 53.24 H new ATOM 0 HA LEU A 9 -3.732 -10.818 -6.308 1.00 64.44 H new ATOM 0 HB2 LEU A 9 -2.197 -11.634 -8.357 1.00 4.53 H new ATOM 0 HB3 LEU A 9 -0.943 -10.871 -7.400 1.00 4.53 H new ATOM 0 HG LEU A 9 -1.672 -12.324 -5.455 1.00 13.01 H new ATOM 0 HD11 LEU A 9 -2.941 -14.362 -6.011 1.00 62.52 H new ATOM 0 HD12 LEU A 9 -3.909 -12.891 -6.266 1.00 62.52 H new ATOM 0 HD13 LEU A 9 -3.203 -13.744 -7.659 1.00 62.52 H new ATOM 0 HD21 LEU A 9 -0.492 -14.313 -6.308 1.00 54.54 H new ATOM 0 HD22 LEU A 9 -0.657 -13.694 -7.968 1.00 54.54 H new ATOM 0 HD23 LEU A 9 0.327 -12.805 -6.782 1.00 54.54 H new ATOM 147 N TYR A 10 -1.818 -8.198 -6.417 1.00 75.31 N ATOM 148 CA TYR A 10 -1.151 -7.185 -5.609 1.00 43.42 C ATOM 149 C TYR A 10 -1.324 -5.798 -6.222 1.00 72.31 C ATOM 150 O TYR A 10 -2.041 -4.954 -5.684 1.00 51.24 O ATOM 151 CB TYR A 10 0.337 -7.511 -5.471 1.00 63.05 C ATOM 152 CG TYR A 10 0.640 -8.507 -4.374 1.00 52.45 C ATOM 153 CD1 TYR A 10 0.684 -8.111 -3.043 1.00 50.22 C ATOM 154 CD2 TYR A 10 0.882 -9.843 -4.669 1.00 3.51 C ATOM 155 CE1 TYR A 10 0.961 -9.017 -2.037 1.00 54.45 C ATOM 156 CE2 TYR A 10 1.158 -10.756 -3.670 1.00 3.53 C ATOM 157 CZ TYR A 10 1.197 -10.338 -2.356 1.00 15.23 C ATOM 158 OH TYR A 10 1.473 -11.244 -1.358 1.00 15.05 O ATOM 0 H TYR A 10 -1.917 -7.954 -7.402 1.00 75.31 H new ATOM 0 HA TYR A 10 -1.610 -7.186 -4.620 1.00 43.42 H new ATOM 0 HB2 TYR A 10 0.703 -7.905 -6.419 1.00 63.05 H new ATOM 0 HB3 TYR A 10 0.886 -6.590 -5.275 1.00 63.05 H new ATOM 0 HD1 TYR A 10 0.499 -7.077 -2.790 1.00 50.22 H new ATOM 0 HD2 TYR A 10 0.854 -10.173 -5.697 1.00 3.51 H new ATOM 0 HE1 TYR A 10 0.993 -8.693 -1.007 1.00 54.45 H new ATOM 0 HE2 TYR A 10 1.342 -11.791 -3.916 1.00 3.53 H new ATOM 0 HH TYR A 10 1.614 -12.131 -1.751 1.00 15.05 H new ATOM 168 N CYS A 11 -0.663 -5.571 -7.352 1.00 24.21 N ATOM 169 CA CYS A 11 -0.742 -4.289 -8.040 1.00 42.44 C ATOM 170 C CYS A 11 0.084 -4.308 -9.324 1.00 34.23 C ATOM 171 O CYS A 11 1.302 -4.482 -9.288 1.00 31.02 O ATOM 172 CB CYS A 11 -0.255 -3.164 -7.125 1.00 1.41 C ATOM 173 SG CYS A 11 1.332 -3.511 -6.300 1.00 14.24 S ATOM 0 H CYS A 11 -0.066 -6.259 -7.811 1.00 24.21 H new ATOM 0 HA CYS A 11 -1.785 -4.110 -8.302 1.00 42.44 H new ATOM 0 HB2 CYS A 11 -0.155 -2.251 -7.711 1.00 1.41 H new ATOM 0 HB3 CYS A 11 -1.013 -2.974 -6.365 1.00 1.41 H new ATOM 0 HG CYS A 11 2.120 -4.139 -7.122 1.00 14.24 H new ATOM 178 N ASP A 12 -0.588 -4.129 -10.455 1.00 54.44 N ATOM 179 CA ASP A 12 0.082 -4.124 -11.750 1.00 62.24 C ATOM 180 C ASP A 12 -0.830 -3.555 -12.833 1.00 2.23 C ATOM 181 O ASP A 12 -0.387 -2.804 -13.702 1.00 5.55 O ATOM 182 CB ASP A 12 0.519 -5.541 -12.127 1.00 40.44 C ATOM 183 CG ASP A 12 1.740 -5.550 -13.026 1.00 23.15 C ATOM 184 OD1 ASP A 12 2.232 -4.455 -13.369 1.00 70.12 O ATOM 185 OD2 ASP A 12 2.204 -6.653 -13.386 1.00 10.35 O ATOM 0 H ASP A 12 -1.597 -3.985 -10.502 1.00 54.44 H new ATOM 0 HA ASP A 12 0.964 -3.488 -11.672 1.00 62.24 H new ATOM 0 HB2 ASP A 12 0.735 -6.105 -11.220 1.00 40.44 H new ATOM 0 HB3 ASP A 12 -0.303 -6.050 -12.630 1.00 40.44 H new ATOM 190 N LYS A 13 -2.106 -3.918 -12.775 1.00 35.32 N ATOM 191 CA LYS A 13 -3.082 -3.444 -13.749 1.00 74.50 C ATOM 192 C LYS A 13 -3.831 -2.225 -13.221 1.00 4.24 C ATOM 193 O LYS A 13 -4.184 -2.163 -12.043 1.00 1.24 O ATOM 194 CB LYS A 13 -4.076 -4.558 -14.089 1.00 41.32 C ATOM 195 CG LYS A 13 -3.748 -5.293 -15.377 1.00 53.44 C ATOM 196 CD LYS A 13 -4.823 -6.308 -15.729 1.00 23.02 C ATOM 197 CE LYS A 13 -5.720 -5.805 -16.850 1.00 25.33 C ATOM 198 NZ LYS A 13 -5.202 -6.195 -18.191 1.00 13.42 N ATOM 0 H LYS A 13 -2.489 -4.540 -12.063 1.00 35.32 H new ATOM 0 HA LYS A 13 -2.545 -3.155 -14.652 1.00 74.50 H new ATOM 0 HB2 LYS A 13 -4.101 -5.274 -13.268 1.00 41.32 H new ATOM 0 HB3 LYS A 13 -5.075 -4.130 -14.169 1.00 41.32 H new ATOM 0 HG2 LYS A 13 -3.644 -4.575 -16.190 1.00 53.44 H new ATOM 0 HG3 LYS A 13 -2.788 -5.799 -15.274 1.00 53.44 H new ATOM 0 HD2 LYS A 13 -4.355 -7.246 -16.029 1.00 23.02 H new ATOM 0 HD3 LYS A 13 -5.426 -6.521 -14.847 1.00 23.02 H new ATOM 0 HE2 LYS A 13 -6.725 -6.205 -16.718 1.00 25.33 H new ATOM 0 HE3 LYS A 13 -5.799 -4.719 -16.793 1.00 25.33 H new ATOM 0 HZ1 LYS A 13 -5.840 -5.834 -18.928 1.00 13.42 H new ATOM 0 HZ2 LYS A 13 -4.253 -5.792 -18.327 1.00 13.42 H new ATOM 0 HZ3 LYS A 13 -5.150 -7.232 -18.255 1.00 13.42 H new ATOM 212 N CYS A 14 -4.070 -1.257 -14.099 1.00 74.11 N ATOM 213 CA CYS A 14 -4.778 -0.039 -13.722 1.00 24.30 C ATOM 214 C CYS A 14 -6.245 -0.113 -14.134 1.00 11.21 C ATOM 215 O CYS A 14 -6.890 0.912 -14.355 1.00 52.53 O ATOM 216 CB CYS A 14 -4.116 1.180 -14.367 1.00 0.21 C ATOM 217 SG CYS A 14 -4.389 1.311 -16.163 1.00 42.12 S ATOM 0 H CYS A 14 -3.784 -1.292 -15.077 1.00 74.11 H new ATOM 0 HA CYS A 14 -4.728 0.060 -12.638 1.00 24.30 H new ATOM 0 HB2 CYS A 14 -4.494 2.082 -13.886 1.00 0.21 H new ATOM 0 HB3 CYS A 14 -3.044 1.142 -14.175 1.00 0.21 H new ATOM 222 N ILE A 15 -6.765 -1.331 -14.234 1.00 73.32 N ATOM 223 CA ILE A 15 -8.156 -1.538 -14.618 1.00 31.41 C ATOM 224 C ILE A 15 -8.486 -0.798 -15.909 1.00 53.33 C ATOM 225 O ILE A 15 -9.114 0.262 -15.904 1.00 23.44 O ATOM 226 CB ILE A 15 -9.121 -1.073 -13.511 1.00 43.23 C ATOM 227 CG1 ILE A 15 -8.481 -1.262 -12.134 1.00 73.42 C ATOM 228 CG2 ILE A 15 -10.435 -1.833 -13.600 1.00 74.31 C ATOM 229 CD1 ILE A 15 -9.397 -0.897 -10.987 1.00 74.22 C ATOM 0 H ILE A 15 -6.244 -2.190 -14.055 1.00 73.32 H new ATOM 0 HA ILE A 15 -8.284 -2.609 -14.774 1.00 31.41 H new ATOM 0 HB ILE A 15 -9.328 -0.012 -13.652 1.00 43.23 H new ATOM 0 HG12 ILE A 15 -8.172 -2.302 -12.025 1.00 73.42 H new ATOM 0 HG13 ILE A 15 -7.578 -0.654 -12.075 1.00 73.42 H new ATOM 0 HG21 ILE A 15 -11.106 -1.493 -12.811 1.00 74.31 H new ATOM 0 HG22 ILE A 15 -10.895 -1.651 -14.571 1.00 74.31 H new ATOM 0 HG23 ILE A 15 -10.247 -2.900 -13.481 1.00 74.31 H new ATOM 0 HD11 ILE A 15 -8.878 -1.056 -10.042 1.00 74.22 H new ATOM 0 HD12 ILE A 15 -9.686 0.151 -11.071 1.00 74.22 H new ATOM 0 HD13 ILE A 15 -10.289 -1.523 -11.020 1.00 74.22 H new ATOM 241 N PRO A 16 -8.056 -1.367 -17.045 1.00 20.52 N ATOM 242 CA PRO A 16 -8.296 -0.780 -18.366 1.00 13.40 C ATOM 243 C PRO A 16 -9.764 -0.848 -18.773 1.00 34.24 C ATOM 244 O PRO A 16 -10.224 -0.071 -19.610 1.00 10.10 O ATOM 245 CB PRO A 16 -7.442 -1.642 -19.299 1.00 33.03 C ATOM 246 CG PRO A 16 -7.316 -2.949 -18.596 1.00 22.44 C ATOM 247 CD PRO A 16 -7.302 -2.630 -17.126 1.00 52.23 C ATOM 0 HA PRO A 16 -8.043 0.280 -18.392 1.00 13.40 H new ATOM 0 HB2 PRO A 16 -7.916 -1.760 -20.273 1.00 33.03 H new ATOM 0 HB3 PRO A 16 -6.465 -1.190 -19.473 1.00 33.03 H new ATOM 0 HG2 PRO A 16 -8.148 -3.607 -18.844 1.00 22.44 H new ATOM 0 HG3 PRO A 16 -6.402 -3.465 -18.892 1.00 22.44 H new ATOM 0 HD2 PRO A 16 -7.774 -3.418 -16.539 1.00 52.23 H new ATOM 0 HD3 PRO A 16 -6.286 -2.516 -16.749 1.00 52.23 H new ATOM 255 N HIS A 17 -10.496 -1.783 -18.174 1.00 55.44 N ATOM 256 CA HIS A 17 -11.914 -1.952 -18.474 1.00 41.40 C ATOM 257 C HIS A 17 -12.643 -0.612 -18.425 1.00 21.20 C ATOM 258 O HIS A 17 -13.177 -0.131 -19.425 1.00 25.31 O ATOM 259 CB HIS A 17 -12.552 -2.929 -17.487 1.00 74.43 C ATOM 260 CG HIS A 17 -12.801 -4.288 -18.066 1.00 61.14 C ATOM 261 ND1 HIS A 17 -13.832 -5.105 -17.653 1.00 62.41 N ATOM 262 CD2 HIS A 17 -12.146 -4.971 -19.034 1.00 71.32 C ATOM 263 CE1 HIS A 17 -13.799 -6.233 -18.340 1.00 72.22 C ATOM 264 NE2 HIS A 17 -12.786 -6.177 -19.185 1.00 42.15 N ATOM 0 H HIS A 17 -10.131 -2.434 -17.479 1.00 55.44 H new ATOM 0 HA HIS A 17 -12.001 -2.357 -19.482 1.00 41.40 H new ATOM 0 HB2 HIS A 17 -11.904 -3.027 -16.616 1.00 74.43 H new ATOM 0 HB3 HIS A 17 -13.497 -2.514 -17.137 1.00 74.43 H new ATOM 0 HD2 HIS A 17 -11.281 -4.631 -19.585 1.00 71.32 H new ATOM 0 HE1 HIS A 17 -14.484 -7.060 -18.229 1.00 72.22 H new ATOM 0 HE2 HIS A 17 -12.522 -6.910 -19.843 1.00 42.15 H new ATOM 272 N PRO A 18 -12.668 0.005 -17.235 1.00 11.35 N ATOM 273 CA PRO A 18 -13.329 1.297 -17.027 1.00 2.23 C ATOM 274 C PRO A 18 -12.593 2.442 -17.715 1.00 32.01 C ATOM 275 O PRO A 18 -11.803 3.149 -17.091 1.00 54.30 O ATOM 276 CB PRO A 18 -13.291 1.474 -15.507 1.00 11.52 C ATOM 277 CG PRO A 18 -12.126 0.661 -15.059 1.00 40.13 C ATOM 278 CD PRO A 18 -12.053 -0.510 -16.000 1.00 2.11 C ATOM 0 HA PRO A 18 -14.335 1.313 -17.447 1.00 2.23 H new ATOM 0 HB2 PRO A 18 -13.171 2.522 -15.234 1.00 11.52 H new ATOM 0 HB3 PRO A 18 -14.216 1.128 -15.045 1.00 11.52 H new ATOM 0 HG2 PRO A 18 -11.207 1.246 -15.091 1.00 40.13 H new ATOM 0 HG3 PRO A 18 -12.256 0.327 -14.030 1.00 40.13 H new ATOM 0 HD2 PRO A 18 -11.024 -0.828 -16.166 1.00 2.11 H new ATOM 0 HD3 PRO A 18 -12.594 -1.372 -15.611 1.00 2.11 H new ATOM 286 N GLY A 19 -12.859 2.619 -19.006 1.00 24.12 N ATOM 287 CA GLY A 19 -12.214 3.680 -19.757 1.00 64.11 C ATOM 288 C GLY A 19 -11.611 3.186 -21.057 1.00 61.12 C ATOM 289 O GLY A 19 -11.336 3.974 -21.962 1.00 53.52 O ATOM 0 H GLY A 19 -13.509 2.047 -19.545 1.00 24.12 H new ATOM 0 HA2 GLY A 19 -12.941 4.463 -19.972 1.00 64.11 H new ATOM 0 HA3 GLY A 19 -11.432 4.130 -19.145 1.00 64.11 H new ATOM 293 N CYS A 20 -11.402 1.877 -21.151 1.00 74.11 N ATOM 294 CA CYS A 20 -10.826 1.278 -22.349 1.00 32.22 C ATOM 295 C CYS A 20 -11.337 -0.147 -22.544 1.00 51.22 C ATOM 296 O CYS A 20 -12.131 -0.648 -21.748 1.00 23.13 O ATOM 297 CB CYS A 20 -9.299 1.276 -22.259 1.00 62.30 C ATOM 298 SG CYS A 20 -8.501 2.661 -23.132 1.00 42.13 S ATOM 0 H CYS A 20 -11.623 1.210 -20.411 1.00 74.11 H new ATOM 0 HA CYS A 20 -11.132 1.876 -23.208 1.00 32.22 H new ATOM 0 HB2 CYS A 20 -9.008 1.306 -21.209 1.00 62.30 H new ATOM 0 HB3 CYS A 20 -8.923 0.338 -22.667 1.00 62.30 H new ATOM 303 N VAL A 21 -10.876 -0.794 -23.610 1.00 1.02 N ATOM 304 CA VAL A 21 -11.284 -2.161 -23.910 1.00 34.01 C ATOM 305 C VAL A 21 -10.082 -3.098 -23.951 1.00 11.55 C ATOM 306 O VAL A 21 -10.109 -4.185 -23.373 1.00 5.21 O ATOM 307 CB VAL A 21 -12.030 -2.242 -25.256 1.00 4.45 C ATOM 308 CG1 VAL A 21 -12.586 -3.640 -25.475 1.00 71.11 C ATOM 309 CG2 VAL A 21 -13.139 -1.202 -25.313 1.00 31.34 C ATOM 0 H VAL A 21 -10.220 -0.393 -24.280 1.00 1.02 H new ATOM 0 HA VAL A 21 -11.956 -2.472 -23.111 1.00 34.01 H new ATOM 0 HB VAL A 21 -11.323 -2.030 -26.058 1.00 4.45 H new ATOM 0 HG11 VAL A 21 -13.109 -3.678 -26.430 1.00 71.11 H new ATOM 0 HG12 VAL A 21 -11.768 -4.360 -25.481 1.00 71.11 H new ATOM 0 HG13 VAL A 21 -13.280 -3.886 -24.671 1.00 71.11 H new ATOM 0 HG21 VAL A 21 -13.656 -1.273 -26.270 1.00 31.34 H new ATOM 0 HG22 VAL A 21 -13.847 -1.381 -24.504 1.00 31.34 H new ATOM 0 HG23 VAL A 21 -12.710 -0.206 -25.206 1.00 31.34 H new ATOM 319 N HIS A 22 -9.027 -2.668 -24.637 1.00 35.35 N ATOM 320 CA HIS A 22 -7.813 -3.468 -24.752 1.00 33.32 C ATOM 321 C HIS A 22 -6.572 -2.582 -24.708 1.00 54.22 C ATOM 322 O HIS A 22 -6.674 -1.356 -24.675 1.00 22.21 O ATOM 323 CB HIS A 22 -7.831 -4.277 -26.049 1.00 53.24 C ATOM 324 CG HIS A 22 -9.086 -5.071 -26.243 1.00 14.10 C ATOM 325 ND1 HIS A 22 -9.475 -6.084 -25.392 1.00 63.11 N ATOM 326 CD2 HIS A 22 -10.044 -4.995 -27.197 1.00 0.24 C ATOM 327 CE1 HIS A 22 -10.616 -6.598 -25.815 1.00 21.11 C ATOM 328 NE2 HIS A 22 -10.983 -5.954 -26.908 1.00 70.33 N ATOM 0 H HIS A 22 -8.989 -1.771 -25.121 1.00 35.35 H new ATOM 0 HA HIS A 22 -7.778 -4.154 -23.906 1.00 33.32 H new ATOM 0 HB2 HIS A 22 -7.706 -3.598 -26.893 1.00 53.24 H new ATOM 0 HB3 HIS A 22 -6.977 -4.955 -26.057 1.00 53.24 H new ATOM 0 HD2 HIS A 22 -10.065 -4.308 -28.030 1.00 0.24 H new ATOM 0 HE1 HIS A 22 -11.157 -7.407 -25.347 1.00 21.11 H new ATOM 0 HE2 HIS A 22 -11.827 -6.139 -27.450 1.00 70.33 H new ATOM 336 N GLY A 23 -5.401 -3.211 -24.708 1.00 1.12 N ATOM 337 CA GLY A 23 -4.158 -2.464 -24.667 1.00 4.40 C ATOM 338 C GLY A 23 -3.410 -2.654 -23.362 1.00 45.44 C ATOM 339 O GLY A 23 -3.464 -3.725 -22.758 1.00 74.23 O ATOM 0 H GLY A 23 -5.291 -4.225 -24.736 1.00 1.12 H new ATOM 0 HA2 GLY A 23 -3.522 -2.777 -25.495 1.00 4.40 H new ATOM 0 HA3 GLY A 23 -4.370 -1.404 -24.810 1.00 4.40 H new ATOM 343 N ILE A 24 -2.708 -1.612 -22.928 1.00 23.54 N ATOM 344 CA ILE A 24 -1.945 -1.670 -21.687 1.00 31.42 C ATOM 345 C ILE A 24 -1.928 -0.315 -20.988 1.00 60.03 C ATOM 346 O ILE A 24 -2.536 0.646 -21.460 1.00 11.44 O ATOM 347 CB ILE A 24 -0.495 -2.124 -21.938 1.00 20.31 C ATOM 348 CG1 ILE A 24 0.154 -1.257 -23.019 1.00 30.23 C ATOM 349 CG2 ILE A 24 -0.461 -3.592 -22.337 1.00 40.13 C ATOM 350 CD1 ILE A 24 1.574 -0.850 -22.695 1.00 25.41 C ATOM 0 H ILE A 24 -2.652 -0.719 -23.417 1.00 23.54 H new ATOM 0 HA ILE A 24 -2.440 -2.400 -21.047 1.00 31.42 H new ATOM 0 HB ILE A 24 0.072 -2.006 -21.015 1.00 20.31 H new ATOM 0 HG12 ILE A 24 0.147 -1.802 -23.963 1.00 30.23 H new ATOM 0 HG13 ILE A 24 -0.448 -0.360 -23.164 1.00 30.23 H new ATOM 0 HG21 ILE A 24 0.571 -3.898 -22.511 1.00 40.13 H new ATOM 0 HG22 ILE A 24 -0.889 -4.196 -21.537 1.00 40.13 H new ATOM 0 HG23 ILE A 24 -1.040 -3.735 -23.249 1.00 40.13 H new ATOM 0 HD11 ILE A 24 1.971 -0.238 -23.505 1.00 25.41 H new ATOM 0 HD12 ILE A 24 1.586 -0.277 -21.768 1.00 25.41 H new ATOM 0 HD13 ILE A 24 2.190 -1.741 -22.579 1.00 25.41 H new ATOM 362 N CYS A 25 -1.226 -0.245 -19.862 1.00 42.34 N ATOM 363 CA CYS A 25 -1.127 0.993 -19.098 1.00 70.12 C ATOM 364 C CYS A 25 -0.069 0.874 -18.005 1.00 14.14 C ATOM 365 O CYS A 25 0.190 -0.215 -17.494 1.00 3.40 O ATOM 366 CB CYS A 25 -2.481 1.343 -18.478 1.00 0.14 C ATOM 367 SG CYS A 25 -2.969 0.259 -17.097 1.00 43.40 S ATOM 0 H CYS A 25 -0.717 -1.031 -19.458 1.00 42.34 H new ATOM 0 HA CYS A 25 -0.831 1.790 -19.780 1.00 70.12 H new ATOM 0 HB2 CYS A 25 -2.451 2.373 -18.124 1.00 0.14 H new ATOM 0 HB3 CYS A 25 -3.247 1.294 -19.252 1.00 0.14 H new ATOM 372 N ASN A 26 0.537 2.002 -17.651 1.00 1.55 N ATOM 373 CA ASN A 26 1.567 2.025 -16.618 1.00 13.31 C ATOM 374 C ASN A 26 1.121 2.864 -15.424 1.00 30.33 C ATOM 375 O ASN A 26 1.572 2.648 -14.299 1.00 42.54 O ATOM 376 CB ASN A 26 2.875 2.580 -17.185 1.00 51.20 C ATOM 377 CG ASN A 26 2.818 4.079 -17.410 1.00 72.22 C ATOM 378 OD1 ASN A 26 2.140 4.556 -18.320 1.00 74.53 O ATOM 379 ND2 ASN A 26 3.532 4.829 -16.580 1.00 2.33 N ATOM 0 H ASN A 26 0.333 2.912 -18.064 1.00 1.55 H new ATOM 0 HA ASN A 26 1.730 1.002 -16.280 1.00 13.31 H new ATOM 0 HB2 ASN A 26 3.691 2.349 -16.501 1.00 51.20 H new ATOM 0 HB3 ASN A 26 3.099 2.082 -18.128 1.00 51.20 H new ATOM 0 HD21 ASN A 26 3.533 5.844 -16.683 1.00 2.33 H new ATOM 0 HD22 ASN A 26 4.080 4.391 -15.840 1.00 2.33 H new ATOM 386 N GLU A 27 0.232 3.819 -15.677 1.00 42.31 N ATOM 387 CA GLU A 27 -0.274 4.690 -14.623 1.00 31.14 C ATOM 388 C GLU A 27 -1.728 4.360 -14.296 1.00 41.53 C ATOM 389 O GLU A 27 -2.441 3.737 -15.083 1.00 12.03 O ATOM 390 CB GLU A 27 -0.153 6.157 -15.040 1.00 34.00 C ATOM 391 CG GLU A 27 1.075 6.851 -14.477 1.00 25.11 C ATOM 392 CD GLU A 27 1.279 8.238 -15.056 1.00 31.44 C ATOM 393 OE1 GLU A 27 0.688 8.531 -16.116 1.00 10.44 O ATOM 394 OE2 GLU A 27 2.030 9.029 -14.448 1.00 15.35 O ATOM 0 H GLU A 27 -0.153 4.009 -16.602 1.00 42.31 H new ATOM 0 HA GLU A 27 0.328 4.524 -13.730 1.00 31.14 H new ATOM 0 HB2 GLU A 27 -0.126 6.215 -16.128 1.00 34.00 H new ATOM 0 HB3 GLU A 27 -1.044 6.693 -14.714 1.00 34.00 H new ATOM 0 HG2 GLU A 27 0.982 6.924 -13.393 1.00 25.11 H new ATOM 0 HG3 GLU A 27 1.957 6.243 -14.681 1.00 25.11 H new ATOM 401 N PRO A 28 -2.179 4.788 -13.108 1.00 3.24 N ATOM 402 CA PRO A 28 -3.551 4.551 -12.649 1.00 64.31 C ATOM 403 C PRO A 28 -4.574 5.360 -13.439 1.00 21.15 C ATOM 404 O PRO A 28 -4.440 6.575 -13.583 1.00 14.25 O ATOM 405 CB PRO A 28 -3.520 5.007 -11.188 1.00 73.42 C ATOM 406 CG PRO A 28 -2.411 5.999 -11.124 1.00 54.41 C ATOM 407 CD PRO A 28 -1.384 5.537 -12.120 1.00 2.31 C ATOM 0 HA PRO A 28 -3.851 3.511 -12.778 1.00 64.31 H new ATOM 0 HB2 PRO A 28 -4.469 5.455 -10.893 1.00 73.42 H new ATOM 0 HB3 PRO A 28 -3.340 4.168 -10.515 1.00 73.42 H new ATOM 0 HG2 PRO A 28 -2.768 7.000 -11.367 1.00 54.41 H new ATOM 0 HG3 PRO A 28 -1.988 6.047 -10.121 1.00 54.41 H new ATOM 0 HD2 PRO A 28 -0.862 6.377 -12.578 1.00 2.31 H new ATOM 0 HD3 PRO A 28 -0.626 4.907 -11.653 1.00 2.31 H new ATOM 415 N TRP A 29 -5.594 4.679 -13.947 1.00 14.01 N ATOM 416 CA TRP A 29 -6.641 5.336 -14.722 1.00 31.12 C ATOM 417 C TRP A 29 -6.065 5.984 -15.976 1.00 23.12 C ATOM 418 O TRP A 29 -6.022 7.209 -16.088 1.00 32.41 O ATOM 419 CB TRP A 29 -7.351 6.389 -13.869 1.00 22.20 C ATOM 420 CG TRP A 29 -7.732 5.892 -12.507 1.00 64.02 C ATOM 421 CD1 TRP A 29 -7.500 6.514 -11.314 1.00 32.05 C ATOM 422 CD2 TRP A 29 -8.409 4.669 -12.200 1.00 31.33 C ATOM 423 NE1 TRP A 29 -7.993 5.751 -10.283 1.00 31.05 N ATOM 424 CE2 TRP A 29 -8.556 4.615 -10.800 1.00 32.52 C ATOM 425 CE3 TRP A 29 -8.908 3.615 -12.971 1.00 5.15 C ATOM 426 CZ2 TRP A 29 -9.179 3.548 -10.158 1.00 35.31 C ATOM 427 CZ3 TRP A 29 -9.526 2.557 -12.332 1.00 25.11 C ATOM 428 CH2 TRP A 29 -9.658 2.530 -10.937 1.00 60.33 C ATOM 0 H TRP A 29 -5.719 3.673 -13.837 1.00 14.01 H new ATOM 0 HA TRP A 29 -7.363 4.578 -15.026 1.00 31.12 H new ATOM 0 HB2 TRP A 29 -6.702 7.258 -13.762 1.00 22.20 H new ATOM 0 HB3 TRP A 29 -8.248 6.724 -14.390 1.00 22.20 H new ATOM 0 HD1 TRP A 29 -7.002 7.465 -11.198 1.00 32.05 H new ATOM 0 HE1 TRP A 29 -7.947 5.992 -9.293 1.00 31.05 H new ATOM 0 HE3 TRP A 29 -8.812 3.627 -14.047 1.00 5.15 H new ATOM 0 HZ2 TRP A 29 -9.281 3.525 -9.083 1.00 35.31 H new ATOM 0 HZ3 TRP A 29 -9.914 1.737 -12.918 1.00 25.11 H new ATOM 0 HH2 TRP A 29 -10.147 1.689 -10.468 1.00 60.33 H new ATOM 439 N GLN A 30 -5.623 5.154 -16.916 1.00 3.44 N ATOM 440 CA GLN A 30 -5.048 5.649 -18.161 1.00 74.44 C ATOM 441 C GLN A 30 -5.377 4.714 -19.321 1.00 14.21 C ATOM 442 O GLN A 30 -5.977 3.656 -19.128 1.00 60.14 O ATOM 443 CB GLN A 30 -3.532 5.797 -18.025 1.00 11.10 C ATOM 444 CG GLN A 30 -3.087 7.213 -17.695 1.00 24.40 C ATOM 445 CD GLN A 30 -2.580 7.963 -18.911 1.00 1.33 C ATOM 446 OE1 GLN A 30 -3.363 8.409 -19.750 1.00 43.11 O ATOM 447 NE2 GLN A 30 -1.264 8.107 -19.012 1.00 3.54 N ATOM 0 H GLN A 30 -5.652 4.137 -16.839 1.00 3.44 H new ATOM 0 HA GLN A 30 -5.484 6.626 -18.370 1.00 74.44 H new ATOM 0 HB2 GLN A 30 -3.178 5.123 -17.245 1.00 11.10 H new ATOM 0 HB3 GLN A 30 -3.060 5.484 -18.956 1.00 11.10 H new ATOM 0 HG2 GLN A 30 -3.922 7.760 -17.258 1.00 24.40 H new ATOM 0 HG3 GLN A 30 -2.300 7.176 -16.941 1.00 24.40 H new ATOM 0 HE21 GLN A 30 -0.652 7.721 -18.293 1.00 3.54 H new ATOM 0 HE22 GLN A 30 -0.865 8.604 -19.809 1.00 3.54 H new ATOM 456 N CYS A 31 -4.982 5.112 -20.525 1.00 42.04 N ATOM 457 CA CYS A 31 -5.235 4.311 -21.717 1.00 40.32 C ATOM 458 C CYS A 31 -4.056 4.385 -22.683 1.00 5.14 C ATOM 459 O CYS A 31 -3.685 5.464 -23.146 1.00 43.40 O ATOM 460 CB CYS A 31 -6.510 4.787 -22.415 1.00 54.34 C ATOM 461 SG CYS A 31 -8.039 4.044 -21.759 1.00 42.34 S ATOM 0 H CYS A 31 -4.485 5.985 -20.702 1.00 42.04 H new ATOM 0 HA CYS A 31 -5.363 3.274 -21.407 1.00 40.32 H new ATOM 0 HB2 CYS A 31 -6.578 5.871 -22.325 1.00 54.34 H new ATOM 0 HB3 CYS A 31 -6.436 4.560 -23.478 1.00 54.34 H new ATOM 466 N LEU A 32 -3.470 3.231 -22.982 1.00 33.31 N ATOM 467 CA LEU A 32 -2.333 3.163 -23.893 1.00 3.13 C ATOM 468 C LEU A 32 -2.520 2.047 -24.915 1.00 65.23 C ATOM 469 O LEU A 32 -2.606 0.871 -24.559 1.00 11.45 O ATOM 470 CB LEU A 32 -1.039 2.940 -23.108 1.00 44.21 C ATOM 471 CG LEU A 32 -0.758 3.934 -21.981 1.00 4.14 C ATOM 472 CD1 LEU A 32 0.487 3.526 -21.207 1.00 52.23 C ATOM 473 CD2 LEU A 32 -0.605 5.342 -22.537 1.00 5.22 C ATOM 0 H LEU A 32 -3.764 2.329 -22.607 1.00 33.31 H new ATOM 0 HA LEU A 32 -2.269 4.111 -24.426 1.00 3.13 H new ATOM 0 HB2 LEU A 32 -1.064 1.937 -22.683 1.00 44.21 H new ATOM 0 HB3 LEU A 32 -0.204 2.969 -23.808 1.00 44.21 H new ATOM 0 HG LEU A 32 -1.606 3.926 -21.296 1.00 4.14 H new ATOM 0 HD11 LEU A 32 0.671 4.245 -20.409 1.00 52.23 H new ATOM 0 HD12 LEU A 32 0.339 2.536 -20.776 1.00 52.23 H new ATOM 0 HD13 LEU A 32 1.344 3.504 -21.881 1.00 52.23 H new ATOM 0 HD21 LEU A 32 -0.405 6.036 -21.720 1.00 5.22 H new ATOM 0 HD22 LEU A 32 0.224 5.366 -23.244 1.00 5.22 H new ATOM 0 HD23 LEU A 32 -1.524 5.634 -23.045 1.00 5.22 H new ATOM 485 N CYS A 33 -2.579 2.422 -26.189 1.00 21.13 N ATOM 486 CA CYS A 33 -2.753 1.453 -27.264 1.00 53.53 C ATOM 487 C CYS A 33 -1.851 1.788 -28.449 1.00 31.43 C ATOM 488 O CYS A 33 -1.415 2.927 -28.607 1.00 13.40 O ATOM 489 CB CYS A 33 -4.215 1.419 -27.716 1.00 43.30 C ATOM 490 SG CYS A 33 -4.877 3.042 -28.213 1.00 73.22 S ATOM 0 H CYS A 33 -2.509 3.390 -26.502 1.00 21.13 H new ATOM 0 HA CYS A 33 -2.474 0.471 -26.883 1.00 53.53 H new ATOM 0 HB2 CYS A 33 -4.309 0.728 -28.554 1.00 43.30 H new ATOM 0 HB3 CYS A 33 -4.826 1.022 -26.905 1.00 43.30 H new ATOM 495 N GLU A 34 -1.576 0.785 -29.277 1.00 50.14 N ATOM 496 CA GLU A 34 -0.725 0.973 -30.447 1.00 34.02 C ATOM 497 C GLU A 34 -1.382 1.916 -31.451 1.00 43.11 C ATOM 498 O GLU A 34 -2.586 2.167 -31.390 1.00 42.21 O ATOM 499 CB GLU A 34 -0.430 -0.373 -31.112 1.00 13.00 C ATOM 500 CG GLU A 34 0.989 -0.865 -30.887 1.00 25.03 C ATOM 501 CD GLU A 34 1.154 -1.585 -29.563 1.00 21.35 C ATOM 502 OE1 GLU A 34 1.399 -0.905 -28.544 1.00 55.12 O ATOM 503 OE2 GLU A 34 1.039 -2.829 -29.544 1.00 52.54 O ATOM 0 H GLU A 34 -1.929 -0.165 -29.160 1.00 50.14 H new ATOM 0 HA GLU A 34 0.213 1.419 -30.115 1.00 34.02 H new ATOM 0 HB2 GLU A 34 -1.128 -1.118 -30.731 1.00 13.00 H new ATOM 0 HB3 GLU A 34 -0.610 -0.286 -32.184 1.00 13.00 H new ATOM 0 HG2 GLU A 34 1.270 -1.536 -31.699 1.00 25.03 H new ATOM 0 HG3 GLU A 34 1.673 -0.017 -30.923 1.00 25.03 H new ATOM 510 N THR A 35 -0.581 2.437 -32.376 1.00 21.12 N ATOM 511 CA THR A 35 -1.082 3.353 -33.392 1.00 42.33 C ATOM 512 C THR A 35 -2.159 2.693 -34.245 1.00 63.23 C ATOM 513 O THR A 35 -3.053 3.363 -34.761 1.00 23.52 O ATOM 514 CB THR A 35 0.052 3.849 -34.310 1.00 30.41 C ATOM 515 OG1 THR A 35 1.150 4.320 -33.521 1.00 11.30 O ATOM 516 CG2 THR A 35 -0.438 4.962 -35.223 1.00 53.10 C ATOM 0 H THR A 35 0.418 2.240 -32.442 1.00 21.12 H new ATOM 0 HA THR A 35 -1.512 4.205 -32.865 1.00 42.33 H new ATOM 0 HB THR A 35 0.381 3.013 -34.928 1.00 30.41 H new ATOM 0 HG1 THR A 35 1.867 4.632 -34.112 1.00 11.30 H new ATOM 0 HG21 THR A 35 0.380 5.296 -35.861 1.00 53.10 H new ATOM 0 HG22 THR A 35 -1.254 4.591 -35.843 1.00 53.10 H new ATOM 0 HG23 THR A 35 -0.792 5.798 -34.620 1.00 53.10 H new ATOM 524 N ASN A 36 -2.067 1.375 -34.389 1.00 73.25 N ATOM 525 CA ASN A 36 -3.035 0.623 -35.181 1.00 11.53 C ATOM 526 C ASN A 36 -4.453 0.848 -34.663 1.00 45.32 C ATOM 527 O ASN A 36 -5.418 0.797 -35.425 1.00 62.54 O ATOM 528 CB ASN A 36 -2.700 -0.869 -35.151 1.00 71.23 C ATOM 529 CG ASN A 36 -1.314 -1.162 -35.694 1.00 15.43 C ATOM 530 OD1 ASN A 36 -0.490 -1.780 -35.020 1.00 41.13 O ATOM 531 ND2 ASN A 36 -1.052 -0.717 -36.917 1.00 52.31 N ATOM 0 H ASN A 36 -1.333 0.806 -33.968 1.00 73.25 H new ATOM 0 HA ASN A 36 -2.982 0.980 -36.210 1.00 11.53 H new ATOM 0 HB2 ASN A 36 -2.770 -1.234 -34.126 1.00 71.23 H new ATOM 0 HB3 ASN A 36 -3.439 -1.416 -35.736 1.00 71.23 H new ATOM 0 HD21 ASN A 36 -0.136 -0.883 -37.335 1.00 52.31 H new ATOM 0 HD22 ASN A 36 -1.766 -0.209 -37.439 1.00 52.31 H new ATOM 538 N TRP A 37 -4.569 1.098 -33.364 1.00 51.41 N ATOM 539 CA TRP A 37 -5.869 1.332 -32.745 1.00 23.14 C ATOM 540 C TRP A 37 -6.299 2.785 -32.913 1.00 71.24 C ATOM 541 O TRP A 37 -5.515 3.628 -33.345 1.00 44.24 O ATOM 542 CB TRP A 37 -5.821 0.971 -31.259 1.00 62.51 C ATOM 543 CG TRP A 37 -5.371 -0.436 -31.004 1.00 64.22 C ATOM 544 CD1 TRP A 37 -4.102 -0.926 -31.131 1.00 32.35 C ATOM 545 CD2 TRP A 37 -6.187 -1.534 -30.581 1.00 42.24 C ATOM 546 NE1 TRP A 37 -4.081 -2.263 -30.812 1.00 2.23 N ATOM 547 CE2 TRP A 37 -5.347 -2.659 -30.471 1.00 22.24 C ATOM 548 CE3 TRP A 37 -7.545 -1.675 -30.284 1.00 22.34 C ATOM 549 CZ2 TRP A 37 -5.823 -3.907 -30.076 1.00 45.23 C ATOM 550 CZ3 TRP A 37 -8.015 -2.914 -29.893 1.00 34.34 C ATOM 551 CH2 TRP A 37 -7.156 -4.017 -29.791 1.00 14.40 C ATOM 0 H TRP A 37 -3.780 1.144 -32.719 1.00 51.41 H new ATOM 0 HA TRP A 37 -6.601 0.696 -33.244 1.00 23.14 H new ATOM 0 HB2 TRP A 37 -5.148 1.659 -30.747 1.00 62.51 H new ATOM 0 HB3 TRP A 37 -6.811 1.112 -30.826 1.00 62.51 H new ATOM 0 HD1 TRP A 37 -3.242 -0.348 -31.437 1.00 32.35 H new ATOM 0 HE1 TRP A 37 -3.256 -2.863 -30.827 1.00 2.23 H new ATOM 0 HE3 TRP A 37 -8.215 -0.831 -30.359 1.00 22.34 H new ATOM 0 HZ2 TRP A 37 -5.163 -4.758 -29.998 1.00 45.23 H new ATOM 0 HZ3 TRP A 37 -9.063 -3.035 -29.662 1.00 34.34 H new ATOM 0 HH2 TRP A 37 -7.554 -4.972 -29.481 1.00 14.40 H new ATOM 562 N GLY A 38 -7.551 3.071 -32.569 1.00 72.32 N ATOM 563 CA GLY A 38 -8.063 4.423 -32.690 1.00 53.22 C ATOM 564 C GLY A 38 -8.988 4.797 -31.549 1.00 2.43 C ATOM 565 O GLY A 38 -9.623 3.933 -30.946 1.00 42.11 O ATOM 0 H GLY A 38 -8.220 2.390 -32.209 1.00 72.32 H new ATOM 0 HA2 GLY A 38 -7.228 5.123 -32.721 1.00 53.22 H new ATOM 0 HA3 GLY A 38 -8.598 4.523 -33.635 1.00 53.22 H new ATOM 569 N GLY A 39 -9.063 6.091 -31.249 1.00 64.31 N ATOM 570 CA GLY A 39 -9.917 6.554 -30.172 1.00 11.43 C ATOM 571 C GLY A 39 -9.270 6.397 -28.810 1.00 0.40 C ATOM 572 O GLY A 39 -8.183 5.832 -28.695 1.00 2.44 O ATOM 0 H GLY A 39 -8.547 6.826 -31.733 1.00 64.31 H new ATOM 0 HA2 GLY A 39 -10.165 7.603 -30.334 1.00 11.43 H new ATOM 0 HA3 GLY A 39 -10.855 5.998 -30.192 1.00 11.43 H new ATOM 576 N GLN A 40 -9.939 6.900 -27.777 1.00 62.12 N ATOM 577 CA GLN A 40 -9.420 6.814 -26.417 1.00 40.42 C ATOM 578 C GLN A 40 -9.566 5.399 -25.867 1.00 1.51 C ATOM 579 O GLN A 40 -8.608 4.819 -25.355 1.00 44.10 O ATOM 580 CB GLN A 40 -10.148 7.806 -25.508 1.00 31.43 C ATOM 581 CG GLN A 40 -9.296 8.312 -24.355 1.00 14.40 C ATOM 582 CD GLN A 40 -9.953 9.453 -23.602 1.00 24.20 C ATOM 583 OE1 GLN A 40 -10.775 10.184 -24.154 1.00 14.24 O ATOM 584 NE2 GLN A 40 -9.591 9.611 -22.334 1.00 34.41 N ATOM 0 H GLN A 40 -10.840 7.371 -27.856 1.00 62.12 H new ATOM 0 HA GLN A 40 -8.360 7.066 -26.442 1.00 40.42 H new ATOM 0 HB2 GLN A 40 -10.480 8.656 -26.104 1.00 31.43 H new ATOM 0 HB3 GLN A 40 -11.042 7.329 -25.106 1.00 31.43 H new ATOM 0 HG2 GLN A 40 -9.100 7.491 -23.665 1.00 14.40 H new ATOM 0 HG3 GLN A 40 -8.331 8.643 -24.739 1.00 14.40 H new ATOM 0 HE21 GLN A 40 -8.906 8.981 -21.917 1.00 34.41 H new ATOM 0 HE22 GLN A 40 -9.998 10.362 -21.777 1.00 34.41 H new ATOM 593 N LEU A 41 -10.770 4.849 -25.975 1.00 53.41 N ATOM 594 CA LEU A 41 -11.042 3.502 -25.488 1.00 33.51 C ATOM 595 C LEU A 41 -10.138 2.482 -26.173 1.00 3.14 C ATOM 596 O LEU A 41 -9.860 1.415 -25.624 1.00 52.02 O ATOM 597 CB LEU A 41 -12.509 3.139 -25.725 1.00 34.23 C ATOM 598 CG LEU A 41 -13.533 4.218 -25.371 1.00 12.11 C ATOM 599 CD1 LEU A 41 -14.948 3.687 -25.537 1.00 73.45 C ATOM 600 CD2 LEU A 41 -13.313 4.717 -23.950 1.00 43.13 C ATOM 0 H LEU A 41 -11.574 5.315 -26.396 1.00 53.41 H new ATOM 0 HA LEU A 41 -10.837 3.482 -24.418 1.00 33.51 H new ATOM 0 HB2 LEU A 41 -12.633 2.880 -26.776 1.00 34.23 H new ATOM 0 HB3 LEU A 41 -12.739 2.244 -25.147 1.00 34.23 H new ATOM 0 HG LEU A 41 -13.399 5.056 -26.055 1.00 12.11 H new ATOM 0 HD11 LEU A 41 -15.663 4.469 -25.280 1.00 73.45 H new ATOM 0 HD12 LEU A 41 -15.102 3.380 -26.571 1.00 73.45 H new ATOM 0 HD13 LEU A 41 -15.095 2.831 -24.878 1.00 73.45 H new ATOM 0 HD21 LEU A 41 -14.051 5.484 -23.716 1.00 43.13 H new ATOM 0 HD22 LEU A 41 -13.419 3.886 -23.252 1.00 43.13 H new ATOM 0 HD23 LEU A 41 -12.311 5.138 -23.863 1.00 43.13 H new ATOM 612 N CYS A 42 -9.679 2.818 -27.373 1.00 43.44 N ATOM 613 CA CYS A 42 -8.804 1.934 -28.133 1.00 45.14 C ATOM 614 C CYS A 42 -9.477 0.588 -28.386 1.00 3.13 C ATOM 615 O CYS A 42 -8.936 -0.463 -28.040 1.00 1.41 O ATOM 616 CB CYS A 42 -7.484 1.725 -27.388 1.00 44.04 C ATOM 617 SG CYS A 42 -6.548 3.259 -27.088 1.00 52.11 S ATOM 0 H CYS A 42 -9.899 3.697 -27.841 1.00 43.44 H new ATOM 0 HA CYS A 42 -8.600 2.405 -29.095 1.00 45.14 H new ATOM 0 HB2 CYS A 42 -7.691 1.246 -26.431 1.00 44.04 H new ATOM 0 HB3 CYS A 42 -6.861 1.038 -27.961 1.00 44.04 H new ATOM 622 N ASP A 43 -10.659 0.628 -28.990 1.00 42.44 N ATOM 623 CA ASP A 43 -11.406 -0.588 -29.291 1.00 2.53 C ATOM 624 C ASP A 43 -11.356 -0.902 -30.783 1.00 3.44 C ATOM 625 O ASP A 43 -11.437 -2.062 -31.187 1.00 51.42 O ATOM 626 CB ASP A 43 -12.859 -0.444 -28.836 1.00 20.35 C ATOM 627 CG ASP A 43 -13.572 -1.779 -28.746 1.00 61.21 C ATOM 628 OD1 ASP A 43 -12.927 -2.816 -29.011 1.00 51.41 O ATOM 629 OD2 ASP A 43 -14.774 -1.788 -28.410 1.00 55.24 O ATOM 0 H ASP A 43 -11.121 1.489 -29.281 1.00 42.44 H new ATOM 0 HA ASP A 43 -10.943 -1.413 -28.749 1.00 2.53 H new ATOM 0 HB2 ASP A 43 -12.885 0.045 -27.862 1.00 20.35 H new ATOM 0 HB3 ASP A 43 -13.392 0.203 -29.532 1.00 20.35 H new ATOM 634 N LYS A 44 -11.222 0.140 -31.597 1.00 71.30 N ATOM 635 CA LYS A 44 -11.161 -0.023 -33.045 1.00 21.43 C ATOM 636 C LYS A 44 -9.881 0.586 -33.607 1.00 40.43 C ATOM 637 O LYS A 44 -9.276 0.041 -34.530 1.00 65.03 O ATOM 638 CB LYS A 44 -12.380 0.626 -33.704 1.00 31.53 C ATOM 639 CG LYS A 44 -12.508 2.111 -33.416 1.00 51.42 C ATOM 640 CD LYS A 44 -11.740 2.944 -34.429 1.00 23.40 C ATOM 641 CE LYS A 44 -12.677 3.648 -35.398 1.00 12.25 C ATOM 642 NZ LYS A 44 -12.162 3.611 -36.794 1.00 72.23 N ATOM 0 H LYS A 44 -11.154 1.107 -31.278 1.00 71.30 H new ATOM 0 HA LYS A 44 -11.162 -1.090 -33.266 1.00 21.43 H new ATOM 0 HB2 LYS A 44 -12.322 0.477 -34.782 1.00 31.53 H new ATOM 0 HB3 LYS A 44 -13.281 0.119 -33.360 1.00 31.53 H new ATOM 0 HG2 LYS A 44 -13.560 2.396 -33.432 1.00 51.42 H new ATOM 0 HG3 LYS A 44 -12.136 2.322 -32.413 1.00 51.42 H new ATOM 0 HD2 LYS A 44 -11.132 3.683 -33.907 1.00 23.40 H new ATOM 0 HD3 LYS A 44 -11.055 2.303 -34.984 1.00 23.40 H new ATOM 0 HE2 LYS A 44 -13.659 3.176 -35.361 1.00 12.25 H new ATOM 0 HE3 LYS A 44 -12.809 4.684 -35.087 1.00 12.25 H new ATOM 0 HZ1 LYS A 44 -12.829 4.101 -37.423 1.00 72.23 H new ATOM 0 HZ2 LYS A 44 -11.236 4.083 -36.835 1.00 72.23 H new ATOM 0 HZ3 LYS A 44 -12.060 2.622 -37.100 1.00 72.23 H new