USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 31 LYS NZ :NH3+ -124:sc= -0.598 (180deg=-1.24) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -110:sc= -0.704 (180deg=-0.458) USER MOD Set 2.1: A 1 PCA N :NH3+ 166:sc= -0.497 (180deg=-0.634) USER MOD Set 2.2: A 21 HIS : no HE2:sc= -3.9 K(o=-5.1,f=-8.1!) USER MOD Set 2.3: A 23 THR OG1 : rot -99:sc= -0.68 USER MOD Set 3.1: A 8 THR OG1 : rot 85:sc= 0.445 USER MOD Set 3.2: A 12 GLN : amide:sc= 0.212 K(o=0.66,f=-1.8) USER MOD Single : A 3 THR OG1 : rot 10:sc= 0.381 USER MOD Single : A 4 GLN : amide:sc= -1.59! C(o=-1.6!,f=-8.4!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.484 USER MOD Single : A 11 ASN : amide:sc= -0.681 K(o=-0.68,f=-1.6) USER MOD Single : A 15 SER OG : rot 180:sc= -0.28 USER MOD Single : A 18 LYS NZ :NH3+ -160:sc= -0.0649 (180deg=-0.466) USER MOD Single : A 22 ASN : amide:sc= -0.359 X(o=-0.36,f=-0.7) USER MOD Single : A 24 ASN : amide:sc= -0.977 X(o=-0.98,f=-1.5) USER MOD Single : A 27 LYS NZ :NH3+ -159:sc= -0.0994 (180deg=-0.574) USER MOD Single : A 29 MET CE :methyl 137:sc= -0.165 (180deg=-3.9!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 28:sc= 0.598 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.611 1.015 1.652 1.00 1.00 N HETATM 2 CA PCA A 1 1.730 1.516 0.825 1.00 1.00 C HETATM 3 CB PCA A 1 2.757 0.386 0.909 1.00 1.00 C HETATM 4 CG PCA A 1 1.856 -0.853 1.065 1.00 1.00 C HETATM 5 CD PCA A 1 0.646 -0.277 1.810 1.00 1.00 C HETATM 6 OE PCA A 1 -0.140 -0.952 2.443 1.00 1.00 O HETATM 7 C PCA A 1 1.282 1.862 -0.602 1.00 1.00 C HETATM 8 O PCA A 1 0.734 1.026 -1.293 1.00 1.00 O HETATM 0 H2 PCA A 1 0.988 0.575 2.516 1.00 1.00 H new HETATM 0 HA PCA A 1 2.148 2.460 1.174 1.00 1.00 H new HETATM 0 HB2 PCA A 1 3.377 0.330 0.014 1.00 1.00 H new HETATM 0 HB3 PCA A 1 3.431 0.510 1.756 1.00 1.00 H new HETATM 0 HG2 PCA A 1 1.577 -1.278 0.101 1.00 1.00 H new HETATM 0 HG3 PCA A 1 2.346 -1.644 1.633 1.00 1.00 H new ATOM 15 N PHE A 2 1.541 3.102 -0.944 1.00 1.00 N ATOM 16 CA PHE A 2 1.227 3.731 -2.278 1.00 1.00 C ATOM 17 C PHE A 2 0.891 2.781 -3.443 1.00 1.00 C ATOM 18 O PHE A 2 1.504 1.745 -3.611 1.00 1.00 O ATOM 19 CB PHE A 2 2.436 4.614 -2.664 1.00 1.00 C ATOM 20 CG PHE A 2 2.292 5.253 -4.055 1.00 1.00 C ATOM 21 CD1 PHE A 2 1.330 6.207 -4.257 1.00 1.00 C ATOM 22 CD2 PHE A 2 3.112 4.892 -5.108 1.00 1.00 C ATOM 23 CE1 PHE A 2 1.170 6.810 -5.486 1.00 1.00 C ATOM 24 CE2 PHE A 2 2.961 5.489 -6.344 1.00 1.00 C ATOM 25 CZ PHE A 2 1.989 6.449 -6.534 1.00 1.00 C ATOM 0 H PHE A 2 1.992 3.754 -0.302 1.00 1.00 H new ATOM 0 HA PHE A 2 0.300 4.286 -2.132 1.00 1.00 H new ATOM 0 HB2 PHE A 2 2.557 5.401 -1.919 1.00 1.00 H new ATOM 0 HB3 PHE A 2 3.343 4.010 -2.640 1.00 1.00 H new ATOM 0 HD1 PHE A 2 0.685 6.492 -3.439 1.00 1.00 H new ATOM 0 HD2 PHE A 2 3.874 4.140 -4.963 1.00 1.00 H new ATOM 0 HE1 PHE A 2 0.407 7.561 -5.627 1.00 1.00 H new ATOM 0 HE2 PHE A 2 3.605 5.204 -7.163 1.00 1.00 H new ATOM 0 HZ PHE A 2 1.870 6.916 -7.500 1.00 1.00 H new ATOM 35 N THR A 3 -0.077 3.195 -4.219 1.00 1.00 N ATOM 36 CA THR A 3 -0.533 2.401 -5.395 1.00 1.00 C ATOM 37 C THR A 3 -0.366 3.229 -6.667 1.00 1.00 C ATOM 38 O THR A 3 -0.069 4.406 -6.623 1.00 1.00 O ATOM 39 CB THR A 3 -2.018 2.013 -5.206 1.00 1.00 C ATOM 40 OG1 THR A 3 -2.710 3.227 -4.946 1.00 1.00 O ATOM 41 CG2 THR A 3 -2.204 1.168 -3.931 1.00 1.00 C ATOM 0 H THR A 3 -0.581 4.071 -4.082 1.00 1.00 H new ATOM 0 HA THR A 3 0.066 1.495 -5.481 1.00 1.00 H new ATOM 0 HB THR A 3 -2.366 1.464 -6.081 1.00 1.00 H new ATOM 0 HG1 THR A 3 -2.111 3.986 -5.107 1.00 1.00 H new ATOM 0 HG21 THR A 3 -3.256 0.906 -3.818 1.00 1.00 H new ATOM 0 HG22 THR A 3 -1.610 0.257 -4.008 1.00 1.00 H new ATOM 0 HG23 THR A 3 -1.878 1.742 -3.064 1.00 1.00 H new ATOM 49 N GLN A 4 -0.578 2.556 -7.761 1.00 1.00 N ATOM 50 CA GLN A 4 -0.468 3.170 -9.111 1.00 1.00 C ATOM 51 C GLN A 4 -1.844 3.123 -9.784 1.00 1.00 C ATOM 52 O GLN A 4 -1.975 2.914 -10.975 1.00 1.00 O ATOM 53 CB GLN A 4 0.616 2.373 -9.916 1.00 1.00 C ATOM 54 CG GLN A 4 0.185 0.948 -10.401 1.00 1.00 C ATOM 55 CD GLN A 4 -0.411 0.084 -9.281 1.00 1.00 C ATOM 56 OE1 GLN A 4 -1.562 0.227 -8.917 1.00 1.00 O ATOM 57 NE2 GLN A 4 0.334 -0.820 -8.709 1.00 1.00 N ATOM 0 H GLN A 4 -0.833 1.568 -7.774 1.00 1.00 H new ATOM 0 HA GLN A 4 -0.160 4.214 -9.062 1.00 1.00 H new ATOM 0 HB2 GLN A 4 0.903 2.963 -10.787 1.00 1.00 H new ATOM 0 HB3 GLN A 4 1.505 2.272 -9.293 1.00 1.00 H new ATOM 0 HG2 GLN A 4 -0.547 1.050 -11.202 1.00 1.00 H new ATOM 0 HG3 GLN A 4 1.050 0.438 -10.824 1.00 1.00 H new ATOM 0 HE21 GLN A 4 1.301 -0.947 -9.008 1.00 1.00 H new ATOM 0 HE22 GLN A 4 -0.050 -1.400 -7.963 1.00 1.00 H new ATOM 66 N GLU A 5 -2.837 3.334 -8.958 1.00 1.00 N ATOM 67 CA GLU A 5 -4.259 3.330 -9.422 1.00 1.00 C ATOM 68 C GLU A 5 -4.801 4.757 -9.245 1.00 1.00 C ATOM 69 O GLU A 5 -4.211 5.566 -8.551 1.00 1.00 O ATOM 70 CB GLU A 5 -5.051 2.331 -8.552 1.00 1.00 C ATOM 71 CG GLU A 5 -6.001 1.423 -9.373 1.00 1.00 C ATOM 72 CD GLU A 5 -7.035 2.248 -10.161 1.00 1.00 C ATOM 73 OE1 GLU A 5 -8.061 2.545 -9.572 1.00 1.00 O ATOM 74 OE2 GLU A 5 -6.738 2.541 -11.309 1.00 1.00 O ATOM 0 H GLU A 5 -2.720 3.513 -7.961 1.00 1.00 H new ATOM 0 HA GLU A 5 -4.349 3.030 -10.466 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -4.350 1.706 -7.999 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -5.634 2.884 -7.816 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -5.417 0.815 -10.064 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -6.518 0.736 -8.703 1.00 1.00 H new ATOM 81 N SER A 6 -5.918 5.012 -9.876 1.00 1.00 N ATOM 82 CA SER A 6 -6.570 6.327 -9.813 1.00 1.00 C ATOM 83 C SER A 6 -7.736 6.312 -8.829 1.00 1.00 C ATOM 84 O SER A 6 -8.250 5.271 -8.466 1.00 1.00 O ATOM 85 CB SER A 6 -7.060 6.668 -11.205 1.00 1.00 C ATOM 86 OG SER A 6 -5.894 6.717 -12.018 1.00 1.00 O ATOM 0 H SER A 6 -6.412 4.328 -10.450 1.00 1.00 H new ATOM 0 HA SER A 6 -5.860 7.077 -9.463 1.00 1.00 H new ATOM 0 HB2 SER A 6 -7.761 5.917 -11.569 1.00 1.00 H new ATOM 0 HB3 SER A 6 -7.584 7.624 -11.213 1.00 1.00 H new ATOM 0 HG SER A 6 -6.147 6.934 -12.940 1.00 1.00 H new ATOM 92 N CYS A 7 -8.098 7.503 -8.438 1.00 1.00 N ATOM 93 CA CYS A 7 -9.218 7.703 -7.474 1.00 1.00 C ATOM 94 C CYS A 7 -10.066 8.904 -7.861 1.00 1.00 C ATOM 95 O CYS A 7 -9.739 9.696 -8.723 1.00 1.00 O ATOM 96 CB CYS A 7 -8.615 7.905 -6.096 1.00 1.00 C ATOM 97 SG CYS A 7 -7.510 9.327 -5.941 1.00 1.00 S ATOM 0 H CYS A 7 -7.654 8.366 -8.754 1.00 1.00 H new ATOM 0 HA CYS A 7 -9.871 6.830 -7.482 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -9.425 8.014 -5.375 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -8.064 7.005 -5.823 1.00 1.00 H new ATOM 102 N THR A 8 -11.152 8.949 -7.152 1.00 1.00 N ATOM 103 CA THR A 8 -12.182 10.010 -7.288 1.00 1.00 C ATOM 104 C THR A 8 -12.247 10.612 -5.883 1.00 1.00 C ATOM 105 O THR A 8 -12.263 11.814 -5.707 1.00 1.00 O ATOM 106 CB THR A 8 -13.520 9.382 -7.674 1.00 1.00 C ATOM 107 OG1 THR A 8 -13.283 8.672 -8.884 1.00 1.00 O ATOM 108 CG2 THR A 8 -14.560 10.453 -8.052 1.00 1.00 C ATOM 0 H THR A 8 -11.379 8.252 -6.443 1.00 1.00 H new ATOM 0 HA THR A 8 -11.955 10.751 -8.054 1.00 1.00 H new ATOM 0 HB THR A 8 -13.883 8.781 -6.840 1.00 1.00 H new ATOM 0 HG1 THR A 8 -12.939 7.778 -8.677 1.00 1.00 H new ATOM 0 HG21 THR A 8 -15.499 9.969 -8.321 1.00 1.00 H new ATOM 0 HG22 THR A 8 -14.724 11.117 -7.203 1.00 1.00 H new ATOM 0 HG23 THR A 8 -14.194 11.032 -8.900 1.00 1.00 H new ATOM 116 N ALA A 9 -12.281 9.710 -4.931 1.00 1.00 N ATOM 117 CA ALA A 9 -12.345 10.085 -3.486 1.00 1.00 C ATOM 118 C ALA A 9 -11.385 9.222 -2.653 1.00 1.00 C ATOM 119 O ALA A 9 -10.832 8.254 -3.139 1.00 1.00 O ATOM 120 CB ALA A 9 -13.786 9.886 -3.007 1.00 1.00 C ATOM 0 H ALA A 9 -12.267 8.705 -5.102 1.00 1.00 H new ATOM 0 HA ALA A 9 -12.044 11.125 -3.362 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -13.859 10.153 -1.953 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -14.454 10.520 -3.590 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -14.072 8.842 -3.137 1.00 1.00 H new ATOM 126 N SER A 10 -11.226 9.610 -1.411 1.00 1.00 N ATOM 127 CA SER A 10 -10.338 8.879 -0.463 1.00 1.00 C ATOM 128 C SER A 10 -11.092 7.587 -0.138 1.00 1.00 C ATOM 129 O SER A 10 -10.546 6.499 -0.100 1.00 1.00 O ATOM 130 CB SER A 10 -10.135 9.730 0.803 1.00 1.00 C ATOM 131 OG SER A 10 -9.378 8.916 1.691 1.00 1.00 O ATOM 0 H SER A 10 -11.689 10.425 -1.008 1.00 1.00 H new ATOM 0 HA SER A 10 -9.350 8.673 -0.875 1.00 1.00 H new ATOM 0 HB2 SER A 10 -9.607 10.656 0.573 1.00 1.00 H new ATOM 0 HB3 SER A 10 -11.091 10.009 1.245 1.00 1.00 H new ATOM 0 HG SER A 10 -9.213 9.406 2.523 1.00 1.00 H new ATOM 137 N ASN A 11 -12.362 7.798 0.094 1.00 1.00 N ATOM 138 CA ASN A 11 -13.306 6.703 0.422 1.00 1.00 C ATOM 139 C ASN A 11 -13.208 5.594 -0.629 1.00 1.00 C ATOM 140 O ASN A 11 -13.402 4.427 -0.351 1.00 1.00 O ATOM 141 CB ASN A 11 -14.714 7.295 0.477 1.00 1.00 C ATOM 142 CG ASN A 11 -15.740 6.250 0.939 1.00 1.00 C ATOM 143 OD1 ASN A 11 -15.992 5.260 0.282 1.00 1.00 O ATOM 144 ND2 ASN A 11 -16.357 6.437 2.075 1.00 1.00 N ATOM 0 H ASN A 11 -12.793 8.722 0.067 1.00 1.00 H new ATOM 0 HA ASN A 11 -13.062 6.258 1.387 1.00 1.00 H new ATOM 0 HB2 ASN A 11 -14.727 8.146 1.158 1.00 1.00 H new ATOM 0 HB3 ASN A 11 -14.992 7.670 -0.508 1.00 1.00 H new ATOM 0 HD21 ASN A 11 -17.042 5.755 2.402 1.00 1.00 H new ATOM 0 HD22 ASN A 11 -16.154 7.265 2.636 1.00 1.00 H new ATOM 151 N GLN A 12 -12.895 6.038 -1.818 1.00 1.00 N ATOM 152 CA GLN A 12 -12.748 5.139 -2.984 1.00 1.00 C ATOM 153 C GLN A 12 -11.306 4.631 -3.027 1.00 1.00 C ATOM 154 O GLN A 12 -11.071 3.496 -3.389 1.00 1.00 O ATOM 155 CB GLN A 12 -13.073 5.939 -4.241 1.00 1.00 C ATOM 156 CG GLN A 12 -13.203 5.023 -5.469 1.00 1.00 C ATOM 157 CD GLN A 12 -13.368 5.920 -6.700 1.00 1.00 C ATOM 158 OE1 GLN A 12 -12.418 6.493 -7.194 1.00 1.00 O ATOM 159 NE2 GLN A 12 -14.553 6.078 -7.220 1.00 1.00 N ATOM 0 H GLN A 12 -12.731 7.023 -2.028 1.00 1.00 H new ATOM 0 HA GLN A 12 -13.421 4.285 -2.915 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -14.003 6.488 -4.095 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -12.291 6.678 -4.417 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -12.320 4.391 -5.571 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -14.060 4.358 -5.362 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -15.357 5.601 -6.812 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -14.676 6.679 -8.035 1.00 1.00 H new ATOM 168 N CYS A 13 -10.386 5.489 -2.657 1.00 1.00 N ATOM 169 CA CYS A 13 -8.934 5.097 -2.660 1.00 1.00 C ATOM 170 C CYS A 13 -8.770 3.844 -1.797 1.00 1.00 C ATOM 171 O CYS A 13 -7.937 3.003 -2.068 1.00 1.00 O ATOM 172 CB CYS A 13 -8.081 6.253 -2.095 1.00 1.00 C ATOM 173 SG CYS A 13 -6.309 5.987 -1.825 1.00 1.00 S ATOM 0 H CYS A 13 -10.574 6.444 -2.353 1.00 1.00 H new ATOM 0 HA CYS A 13 -8.600 4.889 -3.677 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -8.187 7.101 -2.771 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -8.518 6.549 -1.141 1.00 1.00 H new ATOM 178 N TRP A 14 -9.586 3.771 -0.774 1.00 1.00 N ATOM 179 CA TRP A 14 -9.549 2.603 0.155 1.00 1.00 C ATOM 180 C TRP A 14 -9.761 1.313 -0.645 1.00 1.00 C ATOM 181 O TRP A 14 -9.069 0.333 -0.456 1.00 1.00 O ATOM 182 CB TRP A 14 -10.665 2.701 1.192 1.00 1.00 C ATOM 183 CG TRP A 14 -10.637 4.019 1.967 1.00 1.00 C ATOM 184 CD1 TRP A 14 -9.556 4.813 2.174 1.00 1.00 C ATOM 185 CD2 TRP A 14 -11.704 4.559 2.583 1.00 1.00 C ATOM 186 NE1 TRP A 14 -10.039 5.793 2.912 1.00 1.00 N ATOM 187 CE2 TRP A 14 -11.327 5.738 3.217 1.00 1.00 C ATOM 188 CE3 TRP A 14 -13.023 4.113 2.650 1.00 1.00 C ATOM 189 CZ2 TRP A 14 -12.273 6.474 3.927 1.00 1.00 C ATOM 190 CZ3 TRP A 14 -13.967 4.849 3.360 1.00 1.00 C ATOM 191 CH2 TRP A 14 -13.593 6.031 3.998 1.00 1.00 C ATOM 0 H TRP A 14 -10.283 4.479 -0.542 1.00 1.00 H new ATOM 0 HA TRP A 14 -8.582 2.598 0.658 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -11.629 2.598 0.693 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -10.578 1.870 1.893 1.00 1.00 H new ATOM 0 HD1 TRP A 14 -8.545 4.675 1.820 1.00 1.00 H new ATOM 0 HE1 TRP A 14 -9.447 6.559 3.234 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -13.312 3.199 2.152 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 -11.984 7.389 4.423 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -14.989 4.505 3.417 1.00 1.00 H new ATOM 0 HH2 TRP A 14 -14.326 6.603 4.547 1.00 1.00 H new ATOM 202 N SER A 15 -10.737 1.386 -1.518 1.00 1.00 N ATOM 203 CA SER A 15 -11.112 0.247 -2.396 1.00 1.00 C ATOM 204 C SER A 15 -9.901 -0.208 -3.206 1.00 1.00 C ATOM 205 O SER A 15 -9.645 -1.389 -3.328 1.00 1.00 O ATOM 206 CB SER A 15 -12.251 0.687 -3.342 1.00 1.00 C ATOM 207 OG SER A 15 -12.635 -0.494 -4.034 1.00 1.00 O ATOM 0 H SER A 15 -11.305 2.221 -1.658 1.00 1.00 H new ATOM 0 HA SER A 15 -11.454 -0.588 -1.784 1.00 1.00 H new ATOM 0 HB2 SER A 15 -13.088 1.106 -2.783 1.00 1.00 H new ATOM 0 HB3 SER A 15 -11.913 1.457 -4.035 1.00 1.00 H new ATOM 0 HG SER A 15 -13.363 -0.286 -4.657 1.00 1.00 H new ATOM 213 N ILE A 16 -9.201 0.765 -3.734 1.00 1.00 N ATOM 214 CA ILE A 16 -7.983 0.475 -4.555 1.00 1.00 C ATOM 215 C ILE A 16 -6.976 -0.266 -3.669 1.00 1.00 C ATOM 216 O ILE A 16 -6.431 -1.286 -4.039 1.00 1.00 O ATOM 217 CB ILE A 16 -7.384 1.813 -5.080 1.00 1.00 C ATOM 218 CG1 ILE A 16 -8.134 2.321 -6.347 1.00 1.00 C ATOM 219 CG2 ILE A 16 -5.871 1.694 -5.396 1.00 1.00 C ATOM 220 CD1 ILE A 16 -9.587 2.720 -6.040 1.00 1.00 C ATOM 0 H ILE A 16 -9.422 1.755 -3.631 1.00 1.00 H new ATOM 0 HA ILE A 16 -8.232 -0.146 -5.416 1.00 1.00 H new ATOM 0 HB ILE A 16 -7.514 2.535 -4.274 1.00 1.00 H new ATOM 0 HG12 ILE A 16 -7.604 3.178 -6.762 1.00 1.00 H new ATOM 0 HG13 ILE A 16 -8.126 1.542 -7.109 1.00 1.00 H new ATOM 0 HG21 ILE A 16 -5.499 2.652 -5.759 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -5.331 1.414 -4.491 1.00 1.00 H new ATOM 0 HG23 ILE A 16 -5.718 0.932 -6.160 1.00 1.00 H new ATOM 0 HD11 ILE A 16 -10.070 3.068 -6.953 1.00 1.00 H new ATOM 0 HD12 ILE A 16 -10.127 1.857 -5.650 1.00 1.00 H new ATOM 0 HD13 ILE A 16 -9.596 3.519 -5.298 1.00 1.00 H new ATOM 232 N CYS A 17 -6.774 0.291 -2.507 1.00 1.00 N ATOM 233 CA CYS A 17 -5.824 -0.300 -1.522 1.00 1.00 C ATOM 234 C CYS A 17 -6.240 -1.730 -1.140 1.00 1.00 C ATOM 235 O CYS A 17 -5.410 -2.579 -0.881 1.00 1.00 O ATOM 236 CB CYS A 17 -5.801 0.588 -0.270 1.00 1.00 C ATOM 237 SG CYS A 17 -5.578 2.367 -0.507 1.00 1.00 S ATOM 0 H CYS A 17 -7.235 1.145 -2.193 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.832 -0.350 -1.970 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.737 0.436 0.267 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.000 0.233 0.379 1.00 1.00 H new ATOM 242 N LYS A 18 -7.533 -1.923 -1.139 1.00 1.00 N ATOM 243 CA LYS A 18 -8.169 -3.221 -0.790 1.00 1.00 C ATOM 244 C LYS A 18 -8.157 -4.262 -1.920 1.00 1.00 C ATOM 245 O LYS A 18 -8.145 -5.447 -1.644 1.00 1.00 O ATOM 246 CB LYS A 18 -9.610 -2.890 -0.356 1.00 1.00 C ATOM 247 CG LYS A 18 -10.345 -4.098 0.273 1.00 1.00 C ATOM 248 CD LYS A 18 -9.675 -4.496 1.613 1.00 1.00 C ATOM 249 CE LYS A 18 -10.475 -5.626 2.283 1.00 1.00 C ATOM 250 NZ LYS A 18 -11.846 -5.154 2.636 1.00 1.00 N ATOM 0 H LYS A 18 -8.204 -1.193 -1.379 1.00 1.00 H new ATOM 0 HA LYS A 18 -7.592 -3.694 0.005 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -9.588 -2.071 0.363 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.173 -2.540 -1.221 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -11.392 -3.847 0.442 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -10.327 -4.943 -0.416 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -8.650 -4.821 1.435 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.625 -3.632 2.275 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -10.540 -6.482 1.611 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -9.957 -5.964 3.181 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -12.250 -5.775 3.366 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -11.795 -4.181 2.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -12.450 -5.176 1.789 1.00 1.00 H new ATOM 264 N ARG A 19 -8.156 -3.810 -3.148 1.00 1.00 N ATOM 265 CA ARG A 19 -8.149 -4.746 -4.306 1.00 1.00 C ATOM 266 C ARG A 19 -6.731 -4.967 -4.853 1.00 1.00 C ATOM 267 O ARG A 19 -6.527 -5.723 -5.783 1.00 1.00 O ATOM 268 CB ARG A 19 -9.075 -4.159 -5.373 1.00 1.00 C ATOM 269 CG ARG A 19 -8.512 -2.871 -5.995 1.00 1.00 C ATOM 270 CD ARG A 19 -9.572 -2.198 -6.879 1.00 1.00 C ATOM 271 NE ARG A 19 -10.726 -1.816 -6.012 1.00 1.00 N ATOM 272 CZ ARG A 19 -11.925 -2.259 -6.275 1.00 1.00 C ATOM 273 NH1 ARG A 19 -12.539 -1.829 -7.342 1.00 1.00 N ATOM 274 NH2 ARG A 19 -12.468 -3.117 -5.457 1.00 1.00 N ATOM 0 H ARG A 19 -8.160 -2.821 -3.397 1.00 1.00 H new ATOM 0 HA ARG A 19 -8.503 -5.728 -3.994 1.00 1.00 H new ATOM 0 HB2 ARG A 19 -9.235 -4.898 -6.158 1.00 1.00 H new ATOM 0 HB3 ARG A 19 -10.048 -3.949 -4.930 1.00 1.00 H new ATOM 0 HG2 ARG A 19 -8.197 -2.186 -5.207 1.00 1.00 H new ATOM 0 HG3 ARG A 19 -7.627 -3.102 -6.588 1.00 1.00 H new ATOM 0 HD2 ARG A 19 -9.156 -1.317 -7.368 1.00 1.00 H new ATOM 0 HD3 ARG A 19 -9.897 -2.877 -7.667 1.00 1.00 H new ATOM 0 HE ARG A 19 -10.576 -1.205 -5.209 1.00 1.00 H new ATOM 0 HH11 ARG A 19 -12.082 -1.156 -7.957 1.00 1.00 H new ATOM 0 HH12 ARG A 19 -13.476 -2.166 -7.561 1.00 1.00 H new ATOM 0 HH21 ARG A 19 -11.957 -3.429 -4.631 1.00 1.00 H new ATOM 0 HH22 ARG A 19 -13.404 -3.477 -5.643 1.00 1.00 H new ATOM 288 N LEU A 20 -5.805 -4.283 -4.234 1.00 1.00 N ATOM 289 CA LEU A 20 -4.358 -4.366 -4.610 1.00 1.00 C ATOM 290 C LEU A 20 -3.623 -5.092 -3.487 1.00 1.00 C ATOM 291 O LEU A 20 -3.174 -6.211 -3.648 1.00 1.00 O ATOM 292 CB LEU A 20 -3.749 -2.943 -4.771 1.00 1.00 C ATOM 293 CG LEU A 20 -3.774 -2.452 -6.218 1.00 1.00 C ATOM 294 CD1 LEU A 20 -5.165 -2.430 -6.791 1.00 1.00 C ATOM 295 CD2 LEU A 20 -3.166 -1.043 -6.303 1.00 1.00 C ATOM 0 H LEU A 20 -5.997 -3.649 -3.458 1.00 1.00 H new ATOM 0 HA LEU A 20 -4.258 -4.896 -5.557 1.00 1.00 H new ATOM 0 HB2 LEU A 20 -4.301 -2.243 -4.144 1.00 1.00 H new ATOM 0 HB3 LEU A 20 -2.720 -2.950 -4.411 1.00 1.00 H new ATOM 0 HG LEU A 20 -3.184 -3.155 -6.806 1.00 1.00 H new ATOM 0 HD11 LEU A 20 -5.129 -2.074 -7.821 1.00 1.00 H new ATOM 0 HD12 LEU A 20 -5.583 -3.436 -6.770 1.00 1.00 H new ATOM 0 HD13 LEU A 20 -5.792 -1.764 -6.199 1.00 1.00 H new ATOM 0 HD21 LEU A 20 -3.187 -0.699 -7.337 1.00 1.00 H new ATOM 0 HD22 LEU A 20 -3.744 -0.359 -5.682 1.00 1.00 H new ATOM 0 HD23 LEU A 20 -2.135 -1.070 -5.951 1.00 1.00 H new ATOM 307 N HIS A 21 -3.538 -4.404 -2.382 1.00 1.00 N ATOM 308 CA HIS A 21 -2.858 -4.940 -1.170 1.00 1.00 C ATOM 309 C HIS A 21 -3.747 -4.933 0.083 1.00 1.00 C ATOM 310 O HIS A 21 -3.408 -4.369 1.103 1.00 1.00 O ATOM 311 CB HIS A 21 -1.574 -4.107 -0.963 1.00 1.00 C ATOM 312 CG HIS A 21 -1.849 -2.608 -0.864 1.00 1.00 C ATOM 313 ND1 HIS A 21 -1.625 -1.900 0.188 1.00 1.00 N ATOM 314 CD2 HIS A 21 -2.351 -1.708 -1.787 1.00 1.00 C ATOM 315 CE1 HIS A 21 -1.951 -0.670 -0.040 1.00 1.00 C ATOM 316 NE2 HIS A 21 -2.407 -0.503 -1.255 1.00 1.00 N ATOM 0 H HIS A 21 -3.923 -3.466 -2.267 1.00 1.00 H new ATOM 0 HA HIS A 21 -2.621 -5.992 -1.328 1.00 1.00 H new ATOM 0 HB2 HIS A 21 -1.073 -4.440 -0.054 1.00 1.00 H new ATOM 0 HB3 HIS A 21 -0.889 -4.292 -1.791 1.00 1.00 H new ATOM 0 HD1 HIS A 21 -1.248 -2.255 1.067 1.00 1.00 H new ATOM 0 HD2 HIS A 21 -2.652 -1.956 -2.794 1.00 1.00 H new ATOM 0 HE1 HIS A 21 -1.858 0.125 0.686 1.00 1.00 H new ATOM 324 N ASN A 22 -4.865 -5.592 -0.081 1.00 1.00 N ATOM 325 CA ASN A 22 -5.944 -5.780 0.943 1.00 1.00 C ATOM 326 C ASN A 22 -5.961 -4.822 2.162 1.00 1.00 C ATOM 327 O ASN A 22 -6.107 -5.225 3.300 1.00 1.00 O ATOM 328 CB ASN A 22 -5.842 -7.256 1.398 1.00 1.00 C ATOM 329 CG ASN A 22 -7.066 -7.654 2.239 1.00 1.00 C ATOM 330 OD1 ASN A 22 -8.187 -7.639 1.771 1.00 1.00 O ATOM 331 ND2 ASN A 22 -6.894 -8.014 3.482 1.00 1.00 N ATOM 0 H ASN A 22 -5.090 -6.047 -0.965 1.00 1.00 H new ATOM 0 HA ASN A 22 -6.887 -5.524 0.460 1.00 1.00 H new ATOM 0 HB2 ASN A 22 -5.767 -7.906 0.526 1.00 1.00 H new ATOM 0 HB3 ASN A 22 -4.932 -7.399 1.981 1.00 1.00 H new ATOM 0 HD21 ASN A 22 -7.697 -8.280 4.052 1.00 1.00 H new ATOM 0 HD22 ASN A 22 -5.956 -8.030 3.883 1.00 1.00 H new ATOM 338 N THR A 23 -5.803 -3.563 1.852 1.00 1.00 N ATOM 339 CA THR A 23 -5.805 -2.477 2.889 1.00 1.00 C ATOM 340 C THR A 23 -6.992 -1.538 2.619 1.00 1.00 C ATOM 341 O THR A 23 -7.538 -1.533 1.536 1.00 1.00 O ATOM 342 CB THR A 23 -4.484 -1.672 2.827 1.00 1.00 C ATOM 343 OG1 THR A 23 -4.147 -1.615 1.449 1.00 1.00 O ATOM 344 CG2 THR A 23 -3.326 -2.384 3.557 1.00 1.00 C ATOM 0 H THR A 23 -5.669 -3.228 0.898 1.00 1.00 H new ATOM 0 HA THR A 23 -5.895 -2.922 3.880 1.00 1.00 H new ATOM 0 HB THR A 23 -4.623 -0.700 3.300 1.00 1.00 H new ATOM 0 HG1 THR A 23 -3.475 -2.299 1.248 1.00 1.00 H new ATOM 0 HG21 THR A 23 -2.423 -1.778 3.484 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.587 -2.521 4.606 1.00 1.00 H new ATOM 0 HG23 THR A 23 -3.149 -3.356 3.097 1.00 1.00 H new ATOM 352 N ASN A 24 -7.361 -0.769 3.613 1.00 1.00 N ATOM 353 CA ASN A 24 -8.502 0.183 3.488 1.00 1.00 C ATOM 354 C ASN A 24 -8.118 1.550 4.066 1.00 1.00 C ATOM 355 O ASN A 24 -8.969 2.357 4.393 1.00 1.00 O ATOM 356 CB ASN A 24 -9.661 -0.414 4.260 1.00 1.00 C ATOM 357 CG ASN A 24 -10.999 0.132 3.749 1.00 1.00 C ATOM 358 OD1 ASN A 24 -11.444 -0.197 2.667 1.00 1.00 O ATOM 359 ND2 ASN A 24 -11.669 0.971 4.491 1.00 1.00 N ATOM 0 H ASN A 24 -6.907 -0.763 4.526 1.00 1.00 H new ATOM 0 HA ASN A 24 -8.772 0.335 2.443 1.00 1.00 H new ATOM 0 HB2 ASN A 24 -9.646 -1.500 4.164 1.00 1.00 H new ATOM 0 HB3 ASN A 24 -9.552 -0.187 5.320 1.00 1.00 H new ATOM 0 HD21 ASN A 24 -12.559 1.345 4.161 1.00 1.00 H new ATOM 0 HD22 ASN A 24 -11.303 1.252 5.400 1.00 1.00 H new ATOM 366 N ARG A 25 -6.834 1.750 4.159 1.00 1.00 N ATOM 367 CA ARG A 25 -6.277 3.024 4.715 1.00 1.00 C ATOM 368 C ARG A 25 -5.448 3.849 3.721 1.00 1.00 C ATOM 369 O ARG A 25 -4.242 3.953 3.829 1.00 1.00 O ATOM 370 CB ARG A 25 -5.464 2.595 5.963 1.00 1.00 C ATOM 371 CG ARG A 25 -6.446 1.869 6.927 1.00 1.00 C ATOM 372 CD ARG A 25 -5.711 1.002 7.942 1.00 1.00 C ATOM 373 NE ARG A 25 -6.754 0.137 8.571 1.00 1.00 N ATOM 374 CZ ARG A 25 -6.921 0.145 9.866 1.00 1.00 C ATOM 375 NH1 ARG A 25 -7.722 1.029 10.393 1.00 1.00 N ATOM 376 NH2 ARG A 25 -6.281 -0.732 10.590 1.00 1.00 N ATOM 0 H ARG A 25 -6.129 1.073 3.868 1.00 1.00 H new ATOM 0 HA ARG A 25 -7.085 3.712 4.964 1.00 1.00 H new ATOM 0 HB2 ARG A 25 -4.645 1.934 5.680 1.00 1.00 H new ATOM 0 HB3 ARG A 25 -5.020 3.463 6.449 1.00 1.00 H new ATOM 0 HG2 ARG A 25 -7.052 2.608 7.452 1.00 1.00 H new ATOM 0 HG3 ARG A 25 -7.130 1.249 6.348 1.00 1.00 H new ATOM 0 HD2 ARG A 25 -4.943 0.399 7.458 1.00 1.00 H new ATOM 0 HD3 ARG A 25 -5.209 1.616 8.690 1.00 1.00 H new ATOM 0 HE ARG A 25 -7.338 -0.462 7.987 1.00 1.00 H new ATOM 0 HH11 ARG A 25 -8.206 1.699 9.795 1.00 1.00 H new ATOM 0 HH12 ARG A 25 -7.865 1.050 11.403 1.00 1.00 H new ATOM 0 HH21 ARG A 25 -5.663 -1.409 10.143 1.00 1.00 H new ATOM 0 HH22 ARG A 25 -6.399 -0.741 11.603 1.00 1.00 H new ATOM 390 N GLY A 26 -6.150 4.408 2.769 1.00 1.00 N ATOM 391 CA GLY A 26 -5.539 5.251 1.712 1.00 1.00 C ATOM 392 C GLY A 26 -6.256 6.597 1.573 1.00 1.00 C ATOM 393 O GLY A 26 -7.327 6.808 2.107 1.00 1.00 O ATOM 0 H GLY A 26 -7.161 4.307 2.684 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -4.488 5.421 1.945 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -5.572 4.721 0.760 1.00 1.00 H new ATOM 397 N LYS A 27 -5.611 7.469 0.843 1.00 1.00 N ATOM 398 CA LYS A 27 -6.145 8.841 0.584 1.00 1.00 C ATOM 399 C LYS A 27 -6.006 9.148 -0.913 1.00 1.00 C ATOM 400 O LYS A 27 -5.131 8.621 -1.576 1.00 1.00 O ATOM 401 CB LYS A 27 -5.334 9.823 1.471 1.00 1.00 C ATOM 402 CG LYS A 27 -5.888 11.275 1.378 1.00 1.00 C ATOM 403 CD LYS A 27 -5.187 12.108 0.270 1.00 1.00 C ATOM 404 CE LYS A 27 -3.738 12.453 0.670 1.00 1.00 C ATOM 405 NZ LYS A 27 -3.717 13.256 1.925 1.00 1.00 N ATOM 0 H LYS A 27 -4.710 7.282 0.403 1.00 1.00 H new ATOM 0 HA LYS A 27 -7.202 8.934 0.835 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -5.365 9.487 2.508 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -4.288 9.812 1.164 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -6.959 11.240 1.179 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -5.758 11.772 2.339 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.186 11.548 -0.665 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -5.747 13.026 0.091 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -3.165 11.536 0.809 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -3.256 13.011 -0.133 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.816 13.772 1.992 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -4.505 13.935 1.916 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -3.815 12.623 2.744 1.00 1.00 H new ATOM 419 N CYS A 28 -6.877 10.002 -1.393 1.00 1.00 N ATOM 420 CA CYS A 28 -6.872 10.400 -2.829 1.00 1.00 C ATOM 421 C CYS A 28 -6.274 11.791 -3.079 1.00 1.00 C ATOM 422 O CYS A 28 -6.638 12.756 -2.436 1.00 1.00 O ATOM 423 CB CYS A 28 -8.303 10.355 -3.283 1.00 1.00 C ATOM 424 SG CYS A 28 -8.630 10.729 -5.022 1.00 1.00 S ATOM 0 H CYS A 28 -7.605 10.447 -0.835 1.00 1.00 H new ATOM 0 HA CYS A 28 -6.235 9.715 -3.389 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -8.693 9.359 -3.072 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -8.873 11.056 -2.674 1.00 1.00 H new ATOM 429 N MET A 29 -5.365 11.828 -4.022 1.00 1.00 N ATOM 430 CA MET A 29 -4.673 13.093 -4.409 1.00 1.00 C ATOM 431 C MET A 29 -4.478 13.035 -5.925 1.00 1.00 C ATOM 432 O MET A 29 -4.099 11.996 -6.426 1.00 1.00 O ATOM 433 CB MET A 29 -3.303 13.183 -3.671 1.00 1.00 C ATOM 434 CG MET A 29 -2.417 11.937 -3.914 1.00 1.00 C ATOM 435 SD MET A 29 -0.765 11.942 -3.171 1.00 1.00 S ATOM 436 CE MET A 29 -1.208 11.495 -1.473 1.00 1.00 C ATOM 0 H MET A 29 -5.067 11.010 -4.553 1.00 1.00 H new ATOM 0 HA MET A 29 -5.252 13.975 -4.134 1.00 1.00 H new ATOM 0 HB2 MET A 29 -2.771 14.074 -4.005 1.00 1.00 H new ATOM 0 HB3 MET A 29 -3.477 13.298 -2.601 1.00 1.00 H new ATOM 0 HG2 MET A 29 -2.952 11.063 -3.542 1.00 1.00 H new ATOM 0 HG3 MET A 29 -2.304 11.807 -4.990 1.00 1.00 H new ATOM 0 HE1 MET A 29 -0.499 10.759 -1.094 1.00 1.00 H new ATOM 0 HE2 MET A 29 -1.180 12.384 -0.843 1.00 1.00 H new ATOM 0 HE3 MET A 29 -2.212 11.072 -1.458 1.00 1.00 H new ATOM 446 N ASN A 30 -4.732 14.136 -6.596 1.00 1.00 N ATOM 447 CA ASN A 30 -4.588 14.230 -8.094 1.00 1.00 C ATOM 448 C ASN A 30 -4.968 12.884 -8.724 1.00 1.00 C ATOM 449 O ASN A 30 -4.160 12.204 -9.325 1.00 1.00 O ATOM 450 CB ASN A 30 -3.122 14.599 -8.421 1.00 1.00 C ATOM 451 CG ASN A 30 -2.770 15.933 -7.753 1.00 1.00 C ATOM 452 OD1 ASN A 30 -3.331 16.967 -8.060 1.00 1.00 O ATOM 453 ND2 ASN A 30 -1.845 15.952 -6.833 1.00 1.00 N ATOM 0 H ASN A 30 -5.043 15.002 -6.156 1.00 1.00 H new ATOM 0 HA ASN A 30 -5.249 14.996 -8.500 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -2.451 13.815 -8.069 1.00 1.00 H new ATOM 0 HB3 ASN A 30 -2.986 14.673 -9.500 1.00 1.00 H new ATOM 0 HD21 ASN A 30 -1.597 16.830 -6.377 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -1.370 15.089 -6.570 1.00 1.00 H new ATOM 460 N LYS A 31 -6.229 12.586 -8.532 1.00 1.00 N ATOM 461 CA LYS A 31 -6.909 11.353 -9.001 1.00 1.00 C ATOM 462 C LYS A 31 -5.991 10.124 -9.071 1.00 1.00 C ATOM 463 O LYS A 31 -5.967 9.368 -10.022 1.00 1.00 O ATOM 464 CB LYS A 31 -7.558 11.627 -10.398 1.00 1.00 C ATOM 465 CG LYS A 31 -6.563 12.151 -11.458 1.00 1.00 C ATOM 466 CD LYS A 31 -6.509 13.697 -11.407 1.00 1.00 C ATOM 467 CE LYS A 31 -5.441 14.209 -12.372 1.00 1.00 C ATOM 468 NZ LYS A 31 -4.086 13.740 -11.965 1.00 1.00 N ATOM 0 H LYS A 31 -6.858 13.209 -8.025 1.00 1.00 H new ATOM 0 HA LYS A 31 -7.671 11.109 -8.261 1.00 1.00 H new ATOM 0 HB2 LYS A 31 -8.012 10.706 -10.764 1.00 1.00 H new ATOM 0 HB3 LYS A 31 -8.362 12.353 -10.278 1.00 1.00 H new ATOM 0 HG2 LYS A 31 -5.571 11.737 -11.275 1.00 1.00 H new ATOM 0 HG3 LYS A 31 -6.868 11.821 -12.451 1.00 1.00 H new ATOM 0 HD2 LYS A 31 -7.481 14.113 -11.672 1.00 1.00 H new ATOM 0 HD3 LYS A 31 -6.286 14.029 -10.393 1.00 1.00 H new ATOM 0 HE2 LYS A 31 -5.662 13.863 -13.382 1.00 1.00 H new ATOM 0 HE3 LYS A 31 -5.461 15.299 -12.397 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 -3.458 14.559 -11.842 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 -4.154 13.218 -11.068 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 -3.699 13.115 -12.701 1.00 1.00 H new ATOM 482 N LYS A 32 -5.256 10.007 -7.994 1.00 1.00 N ATOM 483 CA LYS A 32 -4.276 8.895 -7.787 1.00 1.00 C ATOM 484 C LYS A 32 -4.443 8.476 -6.332 1.00 1.00 C ATOM 485 O LYS A 32 -4.725 9.316 -5.498 1.00 1.00 O ATOM 486 CB LYS A 32 -2.839 9.396 -8.041 1.00 1.00 C ATOM 487 CG LYS A 32 -2.632 9.596 -9.558 1.00 1.00 C ATOM 488 CD LYS A 32 -1.310 10.350 -9.805 1.00 1.00 C ATOM 489 CE LYS A 32 -1.149 10.632 -11.310 1.00 1.00 C ATOM 490 NZ LYS A 32 -2.249 11.517 -11.795 1.00 1.00 N ATOM 0 H LYS A 32 -5.298 10.666 -7.216 1.00 1.00 H new ATOM 0 HA LYS A 32 -4.451 8.064 -8.471 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -2.669 10.334 -7.512 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.117 8.677 -7.655 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -2.611 8.630 -10.063 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -3.466 10.157 -9.978 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -1.304 11.286 -9.247 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -0.469 9.758 -9.444 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -0.185 11.105 -11.497 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -1.157 9.694 -11.865 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -2.887 10.973 -12.411 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -2.783 11.884 -10.982 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -1.845 12.311 -12.331 1.00 1.00 H new ATOM 504 N CYS A 33 -4.263 7.212 -6.049 1.00 1.00 N ATOM 505 CA CYS A 33 -4.419 6.741 -4.651 1.00 1.00 C ATOM 506 C CYS A 33 -3.077 6.425 -3.987 1.00 1.00 C ATOM 507 O CYS A 33 -2.201 5.823 -4.578 1.00 1.00 O ATOM 508 CB CYS A 33 -5.333 5.507 -4.689 1.00 1.00 C ATOM 509 SG CYS A 33 -5.669 4.607 -3.155 1.00 1.00 S ATOM 0 H CYS A 33 -4.016 6.491 -6.727 1.00 1.00 H new ATOM 0 HA CYS A 33 -4.860 7.531 -4.043 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -6.292 5.822 -5.101 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -4.899 4.800 -5.396 1.00 1.00 H new ATOM 514 N ARG A 34 -2.983 6.867 -2.758 1.00 1.00 N ATOM 515 CA ARG A 34 -1.763 6.664 -1.929 1.00 1.00 C ATOM 516 C ARG A 34 -2.261 5.883 -0.713 1.00 1.00 C ATOM 517 O ARG A 34 -3.050 6.394 0.055 1.00 1.00 O ATOM 518 CB ARG A 34 -1.188 8.035 -1.495 1.00 1.00 C ATOM 519 CG ARG A 34 0.298 7.937 -1.025 1.00 1.00 C ATOM 520 CD ARG A 34 0.523 6.799 -0.009 1.00 1.00 C ATOM 521 NE ARG A 34 1.962 6.791 0.379 1.00 1.00 N ATOM 522 CZ ARG A 34 2.296 6.863 1.638 1.00 1.00 C ATOM 523 NH1 ARG A 34 2.325 5.765 2.338 1.00 1.00 N ATOM 524 NH2 ARG A 34 2.588 8.029 2.146 1.00 1.00 N ATOM 0 H ARG A 34 -3.728 7.376 -2.283 1.00 1.00 H new ATOM 0 HA ARG A 34 -0.969 6.140 -2.461 1.00 1.00 H new ATOM 0 HB2 ARG A 34 -1.257 8.735 -2.328 1.00 1.00 H new ATOM 0 HB3 ARG A 34 -1.796 8.441 -0.686 1.00 1.00 H new ATOM 0 HG2 ARG A 34 0.940 7.778 -1.892 1.00 1.00 H new ATOM 0 HG3 ARG A 34 0.597 8.884 -0.576 1.00 1.00 H new ATOM 0 HD2 ARG A 34 -0.106 6.945 0.869 1.00 1.00 H new ATOM 0 HD3 ARG A 34 0.243 5.840 -0.445 1.00 1.00 H new ATOM 0 HE ARG A 34 2.684 6.729 -0.339 1.00 1.00 H new ATOM 0 HH11 ARG A 34 2.090 4.874 1.900 1.00 1.00 H new ATOM 0 HH12 ARG A 34 2.583 5.796 3.324 1.00 1.00 H new ATOM 0 HH21 ARG A 34 2.553 8.864 1.561 1.00 1.00 H new ATOM 0 HH22 ARG A 34 2.851 8.106 3.128 1.00 1.00 H new ATOM 538 N CYS A 35 -1.787 4.675 -0.569 1.00 1.00 N ATOM 539 CA CYS A 35 -2.213 3.830 0.577 1.00 1.00 C ATOM 540 C CYS A 35 -1.104 3.682 1.622 1.00 1.00 C ATOM 541 O CYS A 35 0.051 3.950 1.360 1.00 1.00 O ATOM 542 CB CYS A 35 -2.596 2.492 0.005 1.00 1.00 C ATOM 543 SG CYS A 35 -3.762 2.493 -1.376 1.00 1.00 S ATOM 0 H CYS A 35 -1.118 4.237 -1.202 1.00 1.00 H new ATOM 0 HA CYS A 35 -3.052 4.293 1.097 1.00 1.00 H new ATOM 0 HB2 CYS A 35 -1.685 1.990 -0.321 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -3.022 1.890 0.808 1.00 1.00 H new ATOM 548 N TYR A 36 -1.523 3.258 2.786 1.00 1.00 N ATOM 549 CA TYR A 36 -0.639 3.035 3.942 1.00 1.00 C ATOM 550 C TYR A 36 -0.733 1.558 4.346 1.00 1.00 C ATOM 551 O TYR A 36 -1.586 0.838 3.861 1.00 1.00 O ATOM 552 CB TYR A 36 -1.153 3.966 4.995 1.00 1.00 C ATOM 553 CG TYR A 36 -0.766 5.410 4.634 1.00 1.00 C ATOM 554 CD1 TYR A 36 0.502 5.883 4.906 1.00 1.00 C ATOM 555 CD2 TYR A 36 -1.675 6.253 4.023 1.00 1.00 C ATOM 556 CE1 TYR A 36 0.854 7.173 4.574 1.00 1.00 C ATOM 557 CE2 TYR A 36 -1.321 7.544 3.690 1.00 1.00 C ATOM 558 CZ TYR A 36 -0.054 8.012 3.963 1.00 1.00 C ATOM 559 OH TYR A 36 0.299 9.303 3.626 1.00 1.00 O ATOM 0 H TYR A 36 -2.503 3.049 2.979 1.00 1.00 H new ATOM 0 HA TYR A 36 0.416 3.234 3.751 1.00 1.00 H new ATOM 0 HB2 TYR A 36 -2.236 3.878 5.076 1.00 1.00 H new ATOM 0 HB3 TYR A 36 -0.737 3.699 5.967 1.00 1.00 H new ATOM 0 HD1 TYR A 36 1.224 5.237 5.383 1.00 1.00 H new ATOM 0 HD2 TYR A 36 -2.671 5.898 3.804 1.00 1.00 H new ATOM 0 HE1 TYR A 36 1.849 7.530 4.794 1.00 1.00 H new ATOM 0 HE2 TYR A 36 -2.041 8.192 3.212 1.00 1.00 H new ATOM 0 HH TYR A 36 -0.463 9.751 3.203 1.00 1.00 H new ATOM 569 N SER A 37 0.145 1.160 5.230 1.00 1.00 N ATOM 570 CA SER A 37 0.178 -0.252 5.721 1.00 1.00 C ATOM 571 C SER A 37 -0.112 -0.298 7.234 1.00 1.00 C ATOM 572 O SER A 37 -1.017 -1.037 7.586 1.00 1.00 O ATOM 573 CB SER A 37 1.574 -0.845 5.404 1.00 1.00 C ATOM 574 OG SER A 37 2.509 0.041 6.003 1.00 1.00 O ATOM 575 OXT SER A 37 0.578 0.401 7.958 1.00 1.00 O ATOM 0 H SER A 37 0.855 1.766 5.641 1.00 1.00 H new ATOM 0 HA SER A 37 -0.590 -0.843 5.222 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.673 -1.852 5.809 1.00 1.00 H new ATOM 0 HB3 SER A 37 1.735 -0.916 4.328 1.00 1.00 H new ATOM 0 HG SER A 37 2.093 0.486 6.771 1.00 1.00 H new TER 581 SER A 37