USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 Set 1.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 10 HIS : no HD1:sc= -0.0742 K(o=1.2,f=0.036) USER MOD Set 2.2: A 24 LYS NZ :NH3+ 139:sc= 1.29 (180deg=-0.327) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.749 K(o=-0.75,f=-2.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.69 K(o=-1.7,f=-11!) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc=-0.00715 (180deg=-0.0275) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -9.954 -1.457 -8.650 1.00 0.00 N ATOM 2 CA THR A 6 -10.198 -1.409 -7.184 1.00 0.00 C ATOM 3 C THR A 6 -8.938 -1.000 -6.428 1.00 0.00 C ATOM 4 O THR A 6 -8.114 -1.843 -6.072 1.00 0.00 O ATOM 5 CB THR A 6 -10.666 -2.790 -6.720 1.00 0.00 C ATOM 6 OG1 THR A 6 -10.909 -2.795 -5.324 1.00 0.00 O ATOM 7 CG2 THR A 6 -9.671 -3.891 -7.016 1.00 0.00 C ATOM 0 HA THR A 6 -10.964 -0.663 -6.975 1.00 0.00 H new ATOM 0 HB THR A 6 -11.579 -2.988 -7.281 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.209 -3.686 -5.047 1.00 0.00 H new ATOM 0 HG21 THR A 6 -10.066 -4.843 -6.661 1.00 0.00 H new ATOM 0 HG22 THR A 6 -9.500 -3.947 -8.091 1.00 0.00 H new ATOM 0 HG23 THR A 6 -8.730 -3.677 -6.509 1.00 0.00 H new ATOM 15 N CYS A 7 -8.794 0.298 -6.185 1.00 0.00 N ATOM 16 CA CYS A 7 -7.634 0.818 -5.471 1.00 0.00 C ATOM 17 C CYS A 7 -7.550 0.227 -4.071 1.00 0.00 C ATOM 18 O CYS A 7 -8.533 0.200 -3.331 1.00 0.00 O ATOM 19 CB CYS A 7 -7.693 2.346 -5.395 1.00 0.00 C ATOM 20 SG CYS A 7 -6.392 3.188 -6.355 1.00 0.00 S ATOM 0 H CYS A 7 -9.466 1.009 -6.472 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.740 0.527 -6.022 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.667 2.680 -5.752 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.615 2.651 -4.351 1.00 0.00 H new ATOM 25 N ILE A 8 -6.365 -0.254 -3.726 1.00 0.00 N ATOM 26 CA ILE A 8 -6.126 -0.858 -2.431 1.00 0.00 C ATOM 27 C ILE A 8 -5.923 0.208 -1.355 1.00 0.00 C ATOM 28 O ILE A 8 -5.552 1.343 -1.652 1.00 0.00 O ATOM 29 CB ILE A 8 -4.895 -1.792 -2.508 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.264 -3.193 -2.033 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.719 -1.238 -1.717 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.058 -4.258 -3.088 1.00 0.00 C ATOM 0 H ILE A 8 -5.547 -0.235 -4.336 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.003 -1.444 -2.156 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.582 -1.850 -3.550 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.666 -3.441 -1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.308 -3.199 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.874 -1.922 -1.795 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.437 -0.265 -2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.003 -1.130 -0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.340 -5.230 -2.683 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.676 -4.034 -3.957 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.009 -4.278 -3.384 1.00 0.00 H new ATOM 44 N GLY A 9 -6.172 -0.167 -0.104 1.00 0.00 N ATOM 45 CA GLY A 9 -6.013 0.764 0.996 1.00 0.00 C ATOM 46 C GLY A 9 -4.727 0.541 1.767 1.00 0.00 C ATOM 47 O GLY A 9 -3.805 1.353 1.698 1.00 0.00 O ATOM 0 H GLY A 9 -6.481 -1.100 0.167 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.029 1.783 0.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.861 0.667 1.675 1.00 0.00 H new ATOM 51 N HIS A 10 -4.665 -0.563 2.505 1.00 0.00 N ATOM 52 CA HIS A 10 -3.482 -0.889 3.292 1.00 0.00 C ATOM 53 C HIS A 10 -3.600 -2.281 3.904 1.00 0.00 C ATOM 54 O HIS A 10 -4.631 -2.633 4.479 1.00 0.00 O ATOM 55 CB HIS A 10 -3.276 0.151 4.396 1.00 0.00 C ATOM 56 CG HIS A 10 -4.501 0.399 5.219 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.550 1.188 4.793 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.845 -0.042 6.453 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.482 1.221 5.727 1.00 0.00 C ATOM 60 NE2 HIS A 10 -6.080 0.481 6.744 1.00 0.00 N ATOM 0 H HIS A 10 -5.419 -1.246 2.574 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.619 -0.878 2.626 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.469 -0.180 5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.955 1.090 3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.256 -0.686 7.090 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.415 1.762 5.669 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.602 0.324 7.606 1.00 0.00 H new ATOM 69 N TYR A 11 -2.538 -3.070 3.777 1.00 0.00 N ATOM 70 CA TYR A 11 -2.523 -4.424 4.316 1.00 0.00 C ATOM 71 C TYR A 11 -3.643 -5.262 3.708 1.00 0.00 C ATOM 72 O TYR A 11 -4.486 -5.806 4.423 1.00 0.00 O ATOM 73 CB TYR A 11 -2.655 -4.390 5.839 1.00 0.00 C ATOM 74 CG TYR A 11 -1.434 -3.838 6.539 1.00 0.00 C ATOM 75 CD1 TYR A 11 -1.077 -2.503 6.403 1.00 0.00 C ATOM 76 CD2 TYR A 11 -0.640 -4.652 7.336 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.038 -1.994 7.040 1.00 0.00 C ATOM 78 CE2 TYR A 11 0.477 -4.151 7.978 1.00 0.00 C ATOM 79 CZ TYR A 11 0.812 -2.822 7.827 1.00 0.00 C ATOM 80 OH TYR A 11 1.922 -2.319 8.464 1.00 0.00 O ATOM 0 H TYR A 11 -1.677 -2.794 3.305 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.570 -4.885 4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -3.522 -3.786 6.107 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.846 -5.400 6.202 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.681 -1.852 5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.899 -5.693 7.456 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.303 -0.953 6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.084 -4.797 8.595 1.00 0.00 H new ATOM 0 HH TYR A 11 2.355 -3.032 8.978 1.00 0.00 H new ATOM 90 N GLN A 12 -3.646 -5.359 2.384 1.00 0.00 N ATOM 91 CA GLN A 12 -4.662 -6.127 1.676 1.00 0.00 C ATOM 92 C GLN A 12 -4.163 -7.535 1.368 1.00 0.00 C ATOM 93 O GLN A 12 -2.959 -7.777 1.313 1.00 0.00 O ATOM 94 CB GLN A 12 -5.055 -5.417 0.380 1.00 0.00 C ATOM 95 CG GLN A 12 -6.462 -5.743 -0.092 1.00 0.00 C ATOM 96 CD GLN A 12 -7.529 -5.121 0.786 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.680 -5.484 1.952 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.277 -4.176 0.228 1.00 0.00 N ATOM 0 H GLN A 12 -2.955 -4.915 1.779 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.538 -6.205 2.320 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.971 -4.340 0.526 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.347 -5.689 -0.402 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.589 -5.391 -1.116 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.595 -6.825 -0.108 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.117 -3.906 -0.743 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.011 -3.720 0.770 1.00 0.00 H new ATOM 107 N LYS A 13 -5.097 -8.459 1.169 1.00 0.00 N ATOM 108 CA LYS A 13 -4.751 -9.844 0.867 1.00 0.00 C ATOM 109 C LYS A 13 -4.381 -10.005 -0.605 1.00 0.00 C ATOM 110 O LYS A 13 -5.223 -9.849 -1.488 1.00 0.00 O ATOM 111 CB LYS A 13 -5.919 -10.769 1.222 1.00 0.00 C ATOM 112 CG LYS A 13 -5.636 -11.676 2.408 1.00 0.00 C ATOM 113 CD LYS A 13 -6.887 -11.910 3.240 1.00 0.00 C ATOM 114 CE LYS A 13 -6.716 -13.089 4.183 1.00 0.00 C ATOM 115 NZ LYS A 13 -7.651 -13.016 5.340 1.00 0.00 N ATOM 0 H LYS A 13 -6.099 -8.274 1.211 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.884 -10.118 1.469 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.798 -10.163 1.440 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.162 -11.383 0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.250 -12.631 2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.861 -11.231 3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.116 -11.013 3.815 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.736 -12.091 2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.885 -14.017 3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.689 -13.116 4.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.502 -13.838 5.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.473 -12.143 5.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.632 -13.016 4.994 1.00 0.00 H new ATOM 129 N CYS A 14 -3.114 -10.319 -0.859 1.00 0.00 N ATOM 130 CA CYS A 14 -2.628 -10.501 -2.222 1.00 0.00 C ATOM 131 C CYS A 14 -2.253 -11.958 -2.488 1.00 0.00 C ATOM 132 O CYS A 14 -2.174 -12.387 -3.638 1.00 0.00 O ATOM 133 CB CYS A 14 -1.420 -9.599 -2.479 1.00 0.00 C ATOM 134 SG CYS A 14 -1.353 -8.907 -4.163 1.00 0.00 S ATOM 0 H CYS A 14 -2.405 -10.453 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.434 -10.226 -2.902 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.433 -8.779 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.509 -10.169 -2.295 1.00 0.00 H new ATOM 139 N VAL A 15 -2.018 -12.716 -1.418 1.00 0.00 N ATOM 140 CA VAL A 15 -1.648 -14.120 -1.546 1.00 0.00 C ATOM 141 C VAL A 15 -2.787 -14.940 -2.146 1.00 0.00 C ATOM 142 O VAL A 15 -2.553 -15.912 -2.863 1.00 0.00 O ATOM 143 CB VAL A 15 -1.254 -14.722 -0.182 1.00 0.00 C ATOM 144 CG1 VAL A 15 -2.420 -14.656 0.793 1.00 0.00 C ATOM 145 CG2 VAL A 15 -0.768 -16.154 -0.347 1.00 0.00 C ATOM 0 H VAL A 15 -2.078 -12.381 -0.457 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.788 -14.161 -2.215 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.436 -14.131 0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.120 -15.086 1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.714 -13.617 0.939 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.263 -15.218 0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -0.495 -16.560 0.627 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.562 -16.760 -0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.102 -16.170 -1.003 1.00 0.00 H new ATOM 155 N ASN A 16 -4.019 -14.542 -1.847 1.00 0.00 N ATOM 156 CA ASN A 16 -5.192 -15.243 -2.358 1.00 0.00 C ATOM 157 C ASN A 16 -5.894 -14.423 -3.437 1.00 0.00 C ATOM 158 O ASN A 16 -6.538 -14.977 -4.328 1.00 0.00 O ATOM 159 CB ASN A 16 -6.166 -15.547 -1.218 1.00 0.00 C ATOM 160 CG ASN A 16 -6.627 -14.293 -0.502 1.00 0.00 C ATOM 161 OD1 ASN A 16 -5.826 -13.579 0.101 1.00 0.00 O ATOM 162 ND2 ASN A 16 -7.925 -14.018 -0.564 1.00 0.00 N ATOM 0 H ASN A 16 -4.231 -13.739 -1.255 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.857 -16.180 -2.802 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.033 -16.075 -1.615 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.687 -16.215 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.293 -13.187 -0.101 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.554 -14.638 -1.075 1.00 0.00 H new ATOM 169 N ALA A 17 -5.768 -13.103 -3.350 1.00 0.00 N ATOM 170 CA ALA A 17 -6.392 -12.211 -4.320 1.00 0.00 C ATOM 171 C ALA A 17 -5.348 -11.374 -5.051 1.00 0.00 C ATOM 172 O ALA A 17 -4.175 -11.361 -4.677 1.00 0.00 O ATOM 173 CB ALA A 17 -7.404 -11.310 -3.629 1.00 0.00 C ATOM 0 H ALA A 17 -5.240 -12.628 -2.618 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.909 -12.823 -5.060 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.863 -10.648 -4.363 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.175 -11.921 -3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.900 -10.714 -2.868 1.00 0.00 H new ATOM 179 N ASP A 18 -5.783 -10.675 -6.095 1.00 0.00 N ATOM 180 CA ASP A 18 -4.886 -9.835 -6.879 1.00 0.00 C ATOM 181 C ASP A 18 -5.560 -8.517 -7.248 1.00 0.00 C ATOM 182 O ASP A 18 -6.344 -8.454 -8.195 1.00 0.00 O ATOM 183 CB ASP A 18 -4.445 -10.568 -8.148 1.00 0.00 C ATOM 184 CG ASP A 18 -3.607 -11.795 -7.845 1.00 0.00 C ATOM 185 OD1 ASP A 18 -2.413 -11.633 -7.520 1.00 0.00 O ATOM 186 OD2 ASP A 18 -4.148 -12.917 -7.932 1.00 0.00 O ATOM 0 H ASP A 18 -6.751 -10.674 -6.417 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.008 -9.617 -6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.326 -10.864 -8.718 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.873 -9.887 -8.778 1.00 0.00 H new ATOM 191 N LYS A 19 -5.251 -7.467 -6.492 1.00 0.00 N ATOM 192 CA LYS A 19 -5.829 -6.151 -6.741 1.00 0.00 C ATOM 193 C LYS A 19 -4.736 -5.098 -6.911 1.00 0.00 C ATOM 194 O LYS A 19 -3.621 -5.262 -6.414 1.00 0.00 O ATOM 195 CB LYS A 19 -6.758 -5.755 -5.592 1.00 0.00 C ATOM 196 CG LYS A 19 -7.986 -6.643 -5.470 1.00 0.00 C ATOM 197 CD LYS A 19 -8.506 -6.679 -4.042 1.00 0.00 C ATOM 198 CE LYS A 19 -7.955 -7.873 -3.279 1.00 0.00 C ATOM 199 NZ LYS A 19 -6.471 -7.824 -3.168 1.00 0.00 N ATOM 0 H LYS A 19 -4.605 -7.502 -5.704 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.404 -6.204 -7.665 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.200 -5.790 -4.656 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.079 -4.723 -5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.769 -6.277 -6.135 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.739 -7.654 -5.794 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.228 -5.758 -3.529 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.595 -6.723 -4.051 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.393 -7.900 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.251 -8.793 -3.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.139 -8.628 -2.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.050 -7.875 -4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.186 -6.934 -2.711 1.00 0.00 H new ATOM 213 N PRO A 20 -5.043 -3.997 -7.619 1.00 0.00 N ATOM 214 CA PRO A 20 -4.081 -2.915 -7.854 1.00 0.00 C ATOM 215 C PRO A 20 -3.758 -2.141 -6.581 1.00 0.00 C ATOM 216 O PRO A 20 -4.651 -1.602 -5.926 1.00 0.00 O ATOM 217 CB PRO A 20 -4.797 -2.013 -8.861 1.00 0.00 C ATOM 218 CG PRO A 20 -6.246 -2.275 -8.644 1.00 0.00 C ATOM 219 CD PRO A 20 -6.349 -3.722 -8.247 1.00 0.00 C ATOM 0 HA PRO A 20 -3.122 -3.293 -8.208 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.555 -0.963 -8.693 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.501 -2.249 -9.883 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.648 -1.627 -7.865 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.819 -2.077 -9.550 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.172 -3.891 -7.553 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -6.523 -4.364 -9.110 1.00 0.00 H new ATOM 227 N CYS A 21 -2.475 -2.089 -6.236 1.00 0.00 N ATOM 228 CA CYS A 21 -2.033 -1.378 -5.042 1.00 0.00 C ATOM 229 C CYS A 21 -1.526 0.017 -5.397 1.00 0.00 C ATOM 230 O CYS A 21 -0.322 0.277 -5.377 1.00 0.00 O ATOM 231 CB CYS A 21 -0.932 -2.168 -4.331 1.00 0.00 C ATOM 232 SG CYS A 21 -1.538 -3.615 -3.402 1.00 0.00 S ATOM 0 H CYS A 21 -1.724 -2.531 -6.766 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.887 -1.276 -4.373 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.204 -2.503 -5.070 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.407 -1.503 -3.645 1.00 0.00 H new ATOM 237 N CYS A 22 -2.453 0.912 -5.722 1.00 0.00 N ATOM 238 CA CYS A 22 -2.103 2.281 -6.083 1.00 0.00 C ATOM 239 C CYS A 22 -1.369 2.976 -4.939 1.00 0.00 C ATOM 240 O CYS A 22 -1.305 2.458 -3.824 1.00 0.00 O ATOM 241 CB CYS A 22 -3.361 3.071 -6.450 1.00 0.00 C ATOM 242 SG CYS A 22 -4.716 2.920 -5.241 1.00 0.00 S ATOM 0 H CYS A 22 -3.453 0.714 -5.743 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.440 2.243 -6.947 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.098 4.124 -6.555 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.718 2.733 -7.423 1.00 0.00 H new ATOM 247 N SER A 23 -0.819 4.150 -5.225 1.00 0.00 N ATOM 248 CA SER A 23 -0.089 4.917 -4.221 1.00 0.00 C ATOM 249 C SER A 23 -1.037 5.811 -3.429 1.00 0.00 C ATOM 250 O SER A 23 -2.179 6.033 -3.831 1.00 0.00 O ATOM 251 CB SER A 23 0.995 5.767 -4.888 1.00 0.00 C ATOM 252 OG SER A 23 1.485 5.141 -6.060 1.00 0.00 O ATOM 0 H SER A 23 -0.864 4.592 -6.143 1.00 0.00 H new ATOM 0 HA SER A 23 0.382 4.215 -3.533 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.590 6.748 -5.138 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.815 5.930 -4.189 1.00 0.00 H new ATOM 0 HG SER A 23 2.175 5.705 -6.468 1.00 0.00 H new ATOM 258 N LYS A 24 -0.555 6.322 -2.300 1.00 0.00 N ATOM 259 CA LYS A 24 -1.360 7.194 -1.452 1.00 0.00 C ATOM 260 C LYS A 24 -0.593 8.463 -1.093 1.00 0.00 C ATOM 261 O LYS A 24 0.320 8.436 -0.268 1.00 0.00 O ATOM 262 CB LYS A 24 -1.775 6.456 -0.177 1.00 0.00 C ATOM 263 CG LYS A 24 -3.155 5.823 -0.262 1.00 0.00 C ATOM 264 CD LYS A 24 -3.793 5.690 1.111 1.00 0.00 C ATOM 265 CE LYS A 24 -4.805 4.557 1.147 1.00 0.00 C ATOM 266 NZ LYS A 24 -4.762 3.813 2.437 1.00 0.00 N ATOM 0 H LYS A 24 0.388 6.147 -1.952 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.254 7.477 -2.008 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.041 5.680 0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.756 7.154 0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.795 6.428 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.077 4.839 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.019 5.512 1.857 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.284 6.626 1.378 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.806 4.960 0.994 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.609 3.869 0.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.731 3.594 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.231 2.928 2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.294 4.397 3.159 1.00 0.00 H new ATOM 280 N THR A 25 -0.970 9.573 -1.720 1.00 0.00 N ATOM 281 CA THR A 25 -0.318 10.852 -1.466 1.00 0.00 C ATOM 282 C THR A 25 -0.926 11.543 -0.250 1.00 0.00 C ATOM 283 O THR A 25 -1.925 12.255 -0.363 1.00 0.00 O ATOM 284 CB THR A 25 -0.433 11.759 -2.692 1.00 0.00 C ATOM 285 OG1 THR A 25 0.032 13.064 -2.396 1.00 0.00 O ATOM 286 CG2 THR A 25 -1.850 11.884 -3.213 1.00 0.00 C ATOM 0 H THR A 25 -1.723 9.612 -2.407 1.00 0.00 H new ATOM 0 HA THR A 25 0.735 10.659 -1.262 1.00 0.00 H new ATOM 0 HB THR A 25 0.180 11.286 -3.460 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.048 13.629 -3.193 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.861 12.541 -4.083 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.221 10.899 -3.497 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.488 12.302 -2.435 1.00 0.00 H new ATOM 294 N VAL A 26 -0.319 11.329 0.913 1.00 0.00 N ATOM 295 CA VAL A 26 -0.801 11.932 2.149 1.00 0.00 C ATOM 296 C VAL A 26 -0.209 13.324 2.348 1.00 0.00 C ATOM 297 O VAL A 26 0.942 13.468 2.759 1.00 0.00 O ATOM 298 CB VAL A 26 -0.457 11.063 3.373 1.00 0.00 C ATOM 299 CG1 VAL A 26 -1.339 9.824 3.414 1.00 0.00 C ATOM 300 CG2 VAL A 26 1.015 10.678 3.361 1.00 0.00 C ATOM 0 H VAL A 26 0.508 10.742 1.025 1.00 0.00 H new ATOM 0 HA VAL A 26 -1.885 12.008 2.060 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.648 11.647 4.273 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.081 9.223 4.286 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.385 10.124 3.477 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.184 9.237 2.509 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.238 10.064 4.234 1.00 0.00 H new ATOM 0 HG22 VAL A 26 1.236 10.114 2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 26 1.627 11.580 3.386 1.00 0.00 H new ATOM 310 N ARG A 27 -1.005 14.348 2.053 1.00 0.00 N ATOM 311 CA ARG A 27 -0.561 15.728 2.200 1.00 0.00 C ATOM 312 C ARG A 27 -0.535 16.138 3.669 1.00 0.00 C ATOM 313 O ARG A 27 -0.792 15.323 4.555 1.00 0.00 O ATOM 314 CB ARG A 27 -1.478 16.668 1.414 1.00 0.00 C ATOM 315 CG ARG A 27 -0.745 17.828 0.761 1.00 0.00 C ATOM 316 CD ARG A 27 -1.402 18.236 -0.548 1.00 0.00 C ATOM 317 NE ARG A 27 -1.064 19.607 -0.927 1.00 0.00 N ATOM 318 CZ ARG A 27 -1.257 20.107 -2.145 1.00 0.00 C ATOM 319 NH1 ARG A 27 -1.783 19.354 -3.104 1.00 0.00 N ATOM 320 NH2 ARG A 27 -0.923 21.364 -2.404 1.00 0.00 N ATOM 0 H ARG A 27 -1.961 14.247 1.711 1.00 0.00 H new ATOM 0 HA ARG A 27 0.451 15.801 1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.996 16.097 0.644 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.241 17.063 2.085 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.729 18.679 1.442 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.292 17.547 0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.089 17.554 -1.339 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.484 18.142 -0.455 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.657 20.215 -0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.042 18.387 -2.909 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.929 19.743 -4.036 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.519 21.946 -1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.070 21.749 -3.337 1.00 0.00 H new ATOM 334 N TYR A 28 -0.223 17.405 3.920 1.00 0.00 N ATOM 335 CA TYR A 28 -0.163 17.922 5.282 1.00 0.00 C ATOM 336 C TYR A 28 0.884 17.175 6.102 1.00 0.00 C ATOM 337 O TYR A 28 0.601 16.131 6.687 1.00 0.00 O ATOM 338 CB TYR A 28 -1.532 17.804 5.955 1.00 0.00 C ATOM 339 CG TYR A 28 -2.607 18.639 5.296 1.00 0.00 C ATOM 340 CD1 TYR A 28 -3.347 18.139 4.233 1.00 0.00 C ATOM 341 CD2 TYR A 28 -2.879 19.929 5.736 1.00 0.00 C ATOM 342 CE1 TYR A 28 -4.331 18.899 3.628 1.00 0.00 C ATOM 343 CE2 TYR A 28 -3.862 20.694 5.137 1.00 0.00 C ATOM 344 CZ TYR A 28 -4.584 20.175 4.084 1.00 0.00 C ATOM 345 OH TYR A 28 -5.562 20.935 3.484 1.00 0.00 O ATOM 0 H TYR A 28 -0.008 18.093 3.198 1.00 0.00 H new ATOM 0 HA TYR A 28 0.122 18.973 5.233 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.841 16.759 5.949 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.441 18.103 6.999 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.151 17.140 3.873 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.313 20.340 6.559 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -4.898 18.495 2.803 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.063 21.694 5.492 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.614 21.808 3.925 1.00 0.00 H new ATOM 355 N GLY A 29 2.097 17.720 6.140 1.00 0.00 N ATOM 356 CA GLY A 29 3.168 17.093 6.891 1.00 0.00 C ATOM 357 C GLY A 29 4.505 17.773 6.672 1.00 0.00 C ATOM 358 O GLY A 29 5.234 18.044 7.627 1.00 0.00 O ATOM 0 H GLY A 29 2.356 18.584 5.664 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.923 17.113 7.953 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.245 16.045 6.602 1.00 0.00 H new ATOM 362 N ASP A 30 4.829 18.050 5.414 1.00 0.00 N ATOM 363 CA ASP A 30 6.086 18.704 5.074 1.00 0.00 C ATOM 364 C ASP A 30 5.998 19.380 3.710 1.00 0.00 C ATOM 365 O ASP A 30 6.279 20.572 3.578 1.00 0.00 O ATOM 366 CB ASP A 30 7.231 17.688 5.080 1.00 0.00 C ATOM 367 CG ASP A 30 8.513 18.265 5.648 1.00 0.00 C ATOM 368 OD1 ASP A 30 8.427 19.140 6.536 1.00 0.00 O ATOM 369 OD2 ASP A 30 9.601 17.841 5.207 1.00 0.00 O ATOM 0 H ASP A 30 4.237 17.831 4.612 1.00 0.00 H new ATOM 0 HA ASP A 30 6.283 19.469 5.825 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.937 16.817 5.666 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.411 17.342 4.062 1.00 0.00 H new ATOM 374 N SER A 31 5.605 18.614 2.699 1.00 0.00 N ATOM 375 CA SER A 31 5.479 19.140 1.345 1.00 0.00 C ATOM 376 C SER A 31 4.878 18.097 0.408 1.00 0.00 C ATOM 377 O SER A 31 3.777 18.276 -0.112 1.00 0.00 O ATOM 378 CB SER A 31 6.845 19.586 0.820 1.00 0.00 C ATOM 379 OG SER A 31 6.733 20.770 0.047 1.00 0.00 O ATOM 0 H SER A 31 5.368 17.626 2.791 1.00 0.00 H new ATOM 0 HA SER A 31 4.810 20.000 1.378 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.522 19.757 1.657 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.282 18.792 0.214 1.00 0.00 H new ATOM 0 HG SER A 31 7.620 21.035 -0.275 1.00 0.00 H new ATOM 385 N LYS A 32 5.609 17.007 0.197 1.00 0.00 N ATOM 386 CA LYS A 32 5.149 15.935 -0.677 1.00 0.00 C ATOM 387 C LYS A 32 5.568 14.573 -0.134 1.00 0.00 C ATOM 388 O LYS A 32 6.721 14.374 0.249 1.00 0.00 O ATOM 389 CB LYS A 32 5.703 16.127 -2.089 1.00 0.00 C ATOM 390 CG LYS A 32 5.076 17.293 -2.837 1.00 0.00 C ATOM 391 CD LYS A 32 6.060 17.931 -3.807 1.00 0.00 C ATOM 392 CE LYS A 32 6.304 19.394 -3.474 1.00 0.00 C ATOM 393 NZ LYS A 32 5.518 20.303 -4.354 1.00 0.00 N ATOM 0 H LYS A 32 6.523 16.843 0.620 1.00 0.00 H new ATOM 0 HA LYS A 32 4.060 15.972 -0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.780 16.282 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.544 15.212 -2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.199 16.946 -3.383 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.731 18.041 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.005 17.388 -3.778 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.676 17.848 -4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.039 19.578 -2.433 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.366 19.618 -3.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.713 21.291 -4.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.789 20.146 -5.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.503 20.108 -4.237 1.00 0.00 H new ATOM 407 N ASN A 33 4.624 13.638 -0.103 1.00 0.00 N ATOM 408 CA ASN A 33 4.894 12.294 0.393 1.00 0.00 C ATOM 409 C ASN A 33 3.917 11.286 -0.206 1.00 0.00 C ATOM 410 O ASN A 33 2.740 11.258 0.156 1.00 0.00 O ATOM 411 CB ASN A 33 4.809 12.265 1.921 1.00 0.00 C ATOM 412 CG ASN A 33 6.162 12.049 2.572 1.00 0.00 C ATOM 413 OD1 ASN A 33 6.809 12.998 3.015 1.00 0.00 O ATOM 414 ND2 ASN A 33 6.596 10.796 2.632 1.00 0.00 N ATOM 0 H ASN A 33 3.665 13.787 -0.416 1.00 0.00 H new ATOM 0 HA ASN A 33 5.903 12.016 0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.384 13.204 2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.130 11.470 2.229 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.499 10.589 3.058 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.026 10.040 2.252 1.00 0.00 H new ATOM 421 N VAL A 34 4.412 10.463 -1.124 1.00 0.00 N ATOM 422 CA VAL A 34 3.583 9.454 -1.774 1.00 0.00 C ATOM 423 C VAL A 34 3.967 8.051 -1.318 1.00 0.00 C ATOM 424 O VAL A 34 5.115 7.631 -1.468 1.00 0.00 O ATOM 425 CB VAL A 34 3.698 9.534 -3.307 1.00 0.00 C ATOM 426 CG1 VAL A 34 2.926 10.730 -3.842 1.00 0.00 C ATOM 427 CG2 VAL A 34 5.159 9.600 -3.730 1.00 0.00 C ATOM 0 H VAL A 34 5.383 10.475 -1.435 1.00 0.00 H new ATOM 0 HA VAL A 34 2.552 9.658 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 34 3.260 8.631 -3.732 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.020 10.768 -4.927 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.874 10.634 -3.572 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.329 11.646 -3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.221 9.656 -4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.624 10.484 -3.294 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.679 8.707 -3.383 1.00 0.00 H new ATOM 437 N ARG A 35 2.999 7.329 -0.761 1.00 0.00 N ATOM 438 CA ARG A 35 3.236 5.971 -0.284 1.00 0.00 C ATOM 439 C ARG A 35 2.952 4.952 -1.383 1.00 0.00 C ATOM 440 O ARG A 35 1.974 5.077 -2.121 1.00 0.00 O ATOM 441 CB ARG A 35 2.366 5.680 0.941 1.00 0.00 C ATOM 442 CG ARG A 35 3.167 5.411 2.206 1.00 0.00 C ATOM 443 CD ARG A 35 3.317 6.668 3.047 1.00 0.00 C ATOM 444 NE ARG A 35 3.372 6.367 4.476 1.00 0.00 N ATOM 445 CZ ARG A 35 3.149 7.265 5.433 1.00 0.00 C ATOM 446 NH1 ARG A 35 2.857 8.520 5.118 1.00 0.00 N ATOM 447 NH2 ARG A 35 3.218 6.907 6.708 1.00 0.00 N ATOM 0 H ARG A 35 2.044 7.662 -0.629 1.00 0.00 H new ATOM 0 HA ARG A 35 4.285 5.888 -0.001 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.702 6.527 1.114 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.734 4.817 0.731 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.674 4.636 2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.153 5.030 1.940 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.224 7.195 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.480 7.338 2.850 1.00 0.00 H new ATOM 0 HE ARG A 35 3.595 5.412 4.757 1.00 0.00 H new ATOM 0 HH11 ARG A 35 2.802 8.801 4.139 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.687 9.204 5.855 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.442 5.943 6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.047 7.595 7.441 1.00 0.00 H new ATOM 461 N LYS A 36 3.811 3.943 -1.486 1.00 0.00 N ATOM 462 CA LYS A 36 3.653 2.902 -2.495 1.00 0.00 C ATOM 463 C LYS A 36 3.451 1.537 -1.843 1.00 0.00 C ATOM 464 O LYS A 36 4.375 0.979 -1.249 1.00 0.00 O ATOM 465 CB LYS A 36 4.875 2.865 -3.415 1.00 0.00 C ATOM 466 CG LYS A 36 4.669 2.026 -4.666 1.00 0.00 C ATOM 467 CD LYS A 36 5.510 2.539 -5.825 1.00 0.00 C ATOM 468 CE LYS A 36 4.842 2.268 -7.162 1.00 0.00 C ATOM 469 NZ LYS A 36 4.018 3.423 -7.616 1.00 0.00 N ATOM 0 H LYS A 36 4.625 3.824 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 36 2.768 3.136 -3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.130 3.883 -3.708 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.726 2.471 -2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.930 0.989 -4.457 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.615 2.040 -4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.674 3.610 -5.710 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.490 2.062 -5.804 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.604 2.049 -7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.212 1.382 -7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.579 3.198 -8.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.275 3.616 -6.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.624 4.262 -7.719 1.00 0.00 H new ATOM 483 N PHE A 37 2.238 1.004 -1.957 1.00 0.00 N ATOM 484 CA PHE A 37 1.916 -0.295 -1.380 1.00 0.00 C ATOM 485 C PHE A 37 2.318 -1.425 -2.323 1.00 0.00 C ATOM 486 O PHE A 37 1.972 -1.412 -3.505 1.00 0.00 O ATOM 487 CB PHE A 37 0.421 -0.381 -1.067 1.00 0.00 C ATOM 488 CG PHE A 37 0.021 0.386 0.160 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.164 1.758 0.106 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.170 -0.265 1.369 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.532 2.468 1.234 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.538 0.439 2.500 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.719 1.806 2.432 1.00 0.00 C ATOM 0 H PHE A 37 1.462 1.453 -2.444 1.00 0.00 H new ATOM 0 HA PHE A 37 2.480 -0.403 -0.454 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.143 -0.005 -1.921 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.144 -1.427 -0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.019 2.279 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.030 -1.334 1.428 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.673 3.537 1.179 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.684 -0.080 3.436 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.007 2.358 3.315 1.00 0.00 H new ATOM 503 N ILE A 38 3.054 -2.397 -1.794 1.00 0.00 N ATOM 504 CA ILE A 38 3.510 -3.531 -2.588 1.00 0.00 C ATOM 505 C ILE A 38 2.978 -4.845 -2.026 1.00 0.00 C ATOM 506 O ILE A 38 2.883 -5.017 -0.811 1.00 0.00 O ATOM 507 CB ILE A 38 5.046 -3.594 -2.628 1.00 0.00 C ATOM 508 CG1 ILE A 38 5.609 -3.598 -1.206 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.605 -2.423 -3.423 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.583 -4.721 -0.940 1.00 0.00 C ATOM 0 H ILE A 38 3.347 -2.422 -0.817 1.00 0.00 H new ATOM 0 HA ILE A 38 3.126 -3.389 -3.598 1.00 0.00 H new ATOM 0 HB ILE A 38 5.347 -4.517 -3.123 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.106 -2.646 -1.019 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.783 -3.670 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.693 -2.482 -3.442 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.222 -2.460 -4.443 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.301 -1.487 -2.955 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.939 -4.658 0.088 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.085 -5.678 -1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.429 -4.638 -1.623 1.00 0.00 H new ATOM 522 N CYS A 39 2.638 -5.773 -2.916 1.00 0.00 N ATOM 523 CA CYS A 39 2.124 -7.073 -2.503 1.00 0.00 C ATOM 524 C CYS A 39 3.253 -7.960 -1.987 1.00 0.00 C ATOM 525 O CYS A 39 3.938 -8.623 -2.765 1.00 0.00 O ATOM 526 CB CYS A 39 1.412 -7.759 -3.671 1.00 0.00 C ATOM 527 SG CYS A 39 -0.297 -7.187 -3.939 1.00 0.00 S ATOM 0 H CYS A 39 2.709 -5.648 -3.926 1.00 0.00 H new ATOM 0 HA CYS A 39 1.409 -6.916 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.987 -7.592 -4.582 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.400 -8.835 -3.494 1.00 0.00 H new ATOM 532 N ASP A 40 3.442 -7.963 -0.671 1.00 0.00 N ATOM 533 CA ASP A 40 4.490 -8.765 -0.053 1.00 0.00 C ATOM 534 C ASP A 40 4.059 -10.222 0.081 1.00 0.00 C ATOM 535 O ASP A 40 3.077 -10.531 0.755 1.00 0.00 O ATOM 536 CB ASP A 40 4.849 -8.197 1.323 1.00 0.00 C ATOM 537 CG ASP A 40 6.050 -7.273 1.271 1.00 0.00 C ATOM 538 OD1 ASP A 40 7.086 -7.676 0.702 1.00 0.00 O ATOM 539 OD2 ASP A 40 5.953 -6.145 1.798 1.00 0.00 O ATOM 0 H ASP A 40 2.883 -7.419 -0.013 1.00 0.00 H new ATOM 0 HA ASP A 40 5.369 -8.726 -0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.993 -7.654 1.723 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.055 -9.018 2.010 1.00 0.00 H new ATOM 544 N ARG A 41 4.805 -11.114 -0.563 1.00 0.00 N ATOM 545 CA ARG A 41 4.505 -12.540 -0.515 1.00 0.00 C ATOM 546 C ARG A 41 5.583 -13.296 0.256 1.00 0.00 C ATOM 547 O ARG A 41 5.298 -14.280 0.938 1.00 0.00 O ATOM 548 CB ARG A 41 4.386 -13.105 -1.932 1.00 0.00 C ATOM 549 CG ARG A 41 3.003 -12.939 -2.542 1.00 0.00 C ATOM 550 CD ARG A 41 2.305 -14.278 -2.728 1.00 0.00 C ATOM 551 NE ARG A 41 2.459 -14.792 -4.089 1.00 0.00 N ATOM 552 CZ ARG A 41 3.371 -15.695 -4.450 1.00 0.00 C ATOM 553 NH1 ARG A 41 4.219 -16.195 -3.560 1.00 0.00 N ATOM 554 NH2 ARG A 41 3.435 -16.098 -5.712 1.00 0.00 N ATOM 0 H ARG A 41 5.622 -10.874 -1.124 1.00 0.00 H new ATOM 0 HA ARG A 41 3.554 -12.669 0.002 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.117 -12.612 -2.573 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.641 -14.165 -1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 41 2.397 -12.299 -1.901 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.088 -12.436 -3.505 1.00 0.00 H new ATOM 0 HD2 ARG A 41 2.711 -15.000 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 41 1.245 -14.169 -2.499 1.00 0.00 H new ATOM 0 HE ARG A 41 1.828 -14.437 -4.808 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.177 -15.889 -2.588 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.912 -16.885 -3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.788 -15.717 -6.402 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.131 -16.789 -5.992 1.00 0.00 H new ATOM 568 N ASP A 42 6.822 -12.826 0.144 1.00 0.00 N ATOM 569 CA ASP A 42 7.943 -13.456 0.831 1.00 0.00 C ATOM 570 C ASP A 42 7.968 -13.063 2.305 1.00 0.00 C ATOM 571 O ASP A 42 8.904 -12.411 2.770 1.00 0.00 O ATOM 572 CB ASP A 42 9.262 -13.065 0.161 1.00 0.00 C ATOM 573 CG ASP A 42 9.444 -11.562 0.075 1.00 0.00 C ATOM 574 OD1 ASP A 42 8.765 -10.838 0.834 1.00 0.00 O ATOM 575 OD2 ASP A 42 10.265 -11.109 -0.750 1.00 0.00 O ATOM 0 H ASP A 42 7.074 -12.011 -0.416 1.00 0.00 H new ATOM 0 HA ASP A 42 7.818 -14.537 0.766 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.092 -13.497 0.720 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.297 -13.490 -0.842 1.00 0.00 H new ATOM 580 N GLY A 43 6.933 -13.464 3.036 1.00 0.00 N ATOM 581 CA GLY A 43 6.855 -13.146 4.448 1.00 0.00 C ATOM 582 C GLY A 43 5.479 -13.415 5.027 1.00 0.00 C ATOM 583 O GLY A 43 5.346 -14.130 6.021 1.00 0.00 O ATOM 0 H GLY A 43 6.147 -14.004 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.596 -13.733 4.991 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.109 -12.096 4.596 1.00 0.00 H new ATOM 587 N GLU A 44 4.456 -12.842 4.404 1.00 0.00 N ATOM 588 CA GLU A 44 3.084 -13.023 4.863 1.00 0.00 C ATOM 589 C GLU A 44 2.152 -13.310 3.689 1.00 0.00 C ATOM 590 O GLU A 44 1.676 -14.433 3.521 1.00 0.00 O ATOM 591 CB GLU A 44 2.606 -11.780 5.618 1.00 0.00 C ATOM 592 CG GLU A 44 2.834 -11.856 7.119 1.00 0.00 C ATOM 593 CD GLU A 44 1.582 -11.552 7.916 1.00 0.00 C ATOM 594 OE1 GLU A 44 1.180 -10.371 7.963 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.002 -12.495 8.494 1.00 0.00 O ATOM 0 H GLU A 44 4.550 -12.248 3.580 1.00 0.00 H new ATOM 0 HA GLU A 44 3.063 -13.878 5.538 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.122 -10.905 5.224 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.543 -11.635 5.427 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.192 -12.852 7.378 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.618 -11.153 7.399 1.00 0.00 H new ATOM 602 N GLY A 45 1.898 -12.288 2.879 1.00 0.00 N ATOM 603 CA GLY A 45 1.025 -12.450 1.731 1.00 0.00 C ATOM 604 C GLY A 45 -0.020 -11.355 1.635 1.00 0.00 C ATOM 605 O GLY A 45 -1.186 -11.626 1.347 1.00 0.00 O ATOM 0 H GLY A 45 2.281 -11.350 2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.625 -12.456 0.821 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.527 -13.418 1.791 1.00 0.00 H new ATOM 609 N VAL A 46 0.397 -10.116 1.877 1.00 0.00 N ATOM 610 CA VAL A 46 -0.514 -8.980 1.816 1.00 0.00 C ATOM 611 C VAL A 46 0.185 -7.744 1.260 1.00 0.00 C ATOM 612 O VAL A 46 1.411 -7.703 1.163 1.00 0.00 O ATOM 613 CB VAL A 46 -1.092 -8.643 3.204 1.00 0.00 C ATOM 614 CG1 VAL A 46 -2.042 -9.738 3.669 1.00 0.00 C ATOM 615 CG2 VAL A 46 0.027 -8.434 4.213 1.00 0.00 C ATOM 0 H VAL A 46 1.358 -9.874 2.117 1.00 0.00 H new ATOM 0 HA VAL A 46 -1.329 -9.267 1.151 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.657 -7.714 3.125 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.440 -9.482 4.651 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.863 -9.833 2.958 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -1.504 -10.684 3.731 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.401 -8.197 5.187 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.622 -9.344 4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.663 -7.611 3.886 1.00 0.00 H new ATOM 625 N CYS A 47 -0.604 -6.737 0.898 1.00 0.00 N ATOM 626 CA CYS A 47 -0.060 -5.497 0.355 1.00 0.00 C ATOM 627 C CYS A 47 0.144 -4.466 1.459 1.00 0.00 C ATOM 628 O CYS A 47 -0.813 -4.035 2.103 1.00 0.00 O ATOM 629 CB CYS A 47 -0.988 -4.934 -0.723 1.00 0.00 C ATOM 630 SG CYS A 47 -0.149 -3.871 -1.944 1.00 0.00 S ATOM 0 H CYS A 47 -1.621 -6.755 0.971 1.00 0.00 H new ATOM 0 HA CYS A 47 0.908 -5.720 -0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.465 -5.763 -1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.781 -4.361 -0.242 1.00 0.00 H new ATOM 635 N VAL A 48 1.397 -4.079 1.674 1.00 0.00 N ATOM 636 CA VAL A 48 1.732 -3.100 2.704 1.00 0.00 C ATOM 637 C VAL A 48 2.517 -1.930 2.117 1.00 0.00 C ATOM 638 O VAL A 48 3.052 -2.022 1.012 1.00 0.00 O ATOM 639 CB VAL A 48 2.557 -3.741 3.836 1.00 0.00 C ATOM 640 CG1 VAL A 48 1.663 -4.570 4.746 1.00 0.00 C ATOM 641 CG2 VAL A 48 3.682 -4.590 3.264 1.00 0.00 C ATOM 0 H VAL A 48 2.199 -4.428 1.149 1.00 0.00 H new ATOM 0 HA VAL A 48 0.790 -2.733 3.112 1.00 0.00 H new ATOM 0 HB VAL A 48 3.002 -2.944 4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.264 -5.015 5.539 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.898 -3.930 5.186 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.186 -5.360 4.166 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.253 -5.034 4.079 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.261 -5.381 2.643 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.339 -3.964 2.660 1.00 0.00 H new ATOM 651 N PRO A 49 2.596 -0.805 2.851 1.00 0.00 N ATOM 652 CA PRO A 49 3.319 0.387 2.395 1.00 0.00 C ATOM 653 C PRO A 49 4.762 0.079 2.010 1.00 0.00 C ATOM 654 O PRO A 49 5.342 -0.904 2.471 1.00 0.00 O ATOM 655 CB PRO A 49 3.278 1.318 3.610 1.00 0.00 C ATOM 656 CG PRO A 49 2.087 0.877 4.388 1.00 0.00 C ATOM 657 CD PRO A 49 1.986 -0.607 4.180 1.00 0.00 C ATOM 0 HA PRO A 49 2.870 0.815 1.499 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.190 1.236 4.202 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.188 2.361 3.306 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.201 1.116 5.445 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.185 1.382 4.042 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.519 -1.159 4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 49 0.951 -0.947 4.202 1.00 0.00 H new ATOM 665 N PHE A 50 5.336 0.927 1.162 1.00 0.00 N ATOM 666 CA PHE A 50 6.712 0.747 0.714 1.00 0.00 C ATOM 667 C PHE A 50 7.282 2.053 0.170 1.00 0.00 C ATOM 668 O PHE A 50 6.543 2.999 -0.102 1.00 0.00 O ATOM 669 CB PHE A 50 6.781 -0.340 -0.360 1.00 0.00 C ATOM 670 CG PHE A 50 7.912 -1.311 -0.160 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.072 -1.970 1.049 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.813 -1.564 -1.181 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.110 -2.863 1.234 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.854 -2.455 -1.001 1.00 0.00 C ATOM 675 CZ PHE A 50 10.002 -3.106 0.208 1.00 0.00 C ATOM 0 H PHE A 50 4.869 1.746 0.771 1.00 0.00 H new ATOM 0 HA PHE A 50 7.311 0.440 1.572 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.839 -0.889 -0.371 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.886 0.132 -1.337 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.378 -1.783 1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.701 -1.059 -2.129 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.224 -3.371 2.180 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.551 -2.642 -1.805 1.00 0.00 H new ATOM 0 HZ PHE A 50 10.814 -3.804 0.351 1.00 0.00 H new ATOM 685 N ASP A 51 8.601 2.097 0.014 1.00 0.00 N ATOM 686 CA ASP A 51 9.271 3.288 -0.497 1.00 0.00 C ATOM 687 C ASP A 51 8.994 4.495 0.394 1.00 0.00 C ATOM 688 O ASP A 51 7.887 5.034 0.399 1.00 0.00 O ATOM 689 CB ASP A 51 8.814 3.579 -1.928 1.00 0.00 C ATOM 690 CG ASP A 51 9.786 3.046 -2.964 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.964 3.459 -2.940 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.367 2.216 -3.798 1.00 0.00 O ATOM 0 H ASP A 51 9.227 1.322 0.234 1.00 0.00 H new ATOM 0 HA ASP A 51 10.345 3.099 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 51 7.833 3.133 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 51 8.701 4.655 -2.059 1.00 0.00 H new ATOM 697 N GLY A 52 10.007 4.913 1.146 1.00 0.00 N ATOM 698 CA GLY A 52 9.852 6.053 2.031 1.00 0.00 C ATOM 699 C GLY A 52 10.970 7.064 1.874 1.00 0.00 C ATOM 700 O GLY A 52 10.842 8.030 1.123 1.00 0.00 O ATOM 0 H GLY A 52 10.932 4.483 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.897 6.538 1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 52 9.822 5.706 3.064 1.00 0.00 H new