USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot -142:sc= -0.659 USER MOD Single : A 9 THR OG1 : rot -18:sc= 0.159 USER MOD Single : A 10 ASN : amide:sc= -0.0336 X(o=-0.034,f=-0.034) USER MOD Single : A 13 LYS NZ :NH3+ 135:sc= -4.48! (180deg=-10.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 103:sc= 0.0214 USER MOD Single : A 31 SER OG : rot -18:sc= 0.861 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -1.55! C(o=-1.6!,f=-4.5!) USER MOD Single : A 37 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.55) USER MOD Single : A 38 ASN : amide:sc= -6.57! K(o=-6.6!,f=-3) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.628 -6.038 -2.720 1.00 0.00 N ATOM 54 CA CYS A 5 10.442 -6.691 -3.373 1.00 0.00 C ATOM 55 C CYS A 5 10.867 -7.958 -4.106 1.00 0.00 C ATOM 56 O CYS A 5 12.010 -8.129 -4.482 1.00 0.00 O ATOM 57 CB CYS A 5 9.866 -5.666 -4.361 1.00 0.00 C ATOM 58 SG CYS A 5 8.184 -6.159 -4.833 1.00 0.00 S ATOM 0 HA CYS A 5 9.698 -6.982 -2.632 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.852 -4.675 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.499 -5.602 -5.246 1.00 0.00 H new ATOM 63 N TYR A 6 9.937 -8.847 -4.307 1.00 0.00 N ATOM 64 CA TYR A 6 10.245 -10.124 -5.017 1.00 0.00 C ATOM 65 C TYR A 6 9.144 -10.399 -6.039 1.00 0.00 C ATOM 66 O TYR A 6 8.104 -9.762 -6.019 1.00 0.00 O ATOM 67 CB TYR A 6 10.312 -11.207 -3.920 1.00 0.00 C ATOM 68 CG TYR A 6 8.949 -11.511 -3.358 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.124 -12.433 -4.006 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.522 -10.893 -2.184 1.00 0.00 C ATOM 71 CE1 TYR A 6 6.864 -12.733 -3.481 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.260 -11.188 -1.655 1.00 0.00 C ATOM 73 CZ TYR A 6 6.429 -12.110 -2.304 1.00 0.00 C ATOM 74 OH TYR A 6 5.185 -12.404 -1.786 1.00 0.00 O ATOM 0 H TYR A 6 8.967 -8.745 -4.008 1.00 0.00 H new ATOM 0 HA TYR A 6 11.185 -10.096 -5.567 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.747 -12.117 -4.332 1.00 0.00 H new ATOM 0 HB3 TYR A 6 10.971 -10.873 -3.118 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.460 -12.914 -4.913 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.165 -10.186 -1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.226 -13.445 -3.983 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.928 -10.705 -0.748 1.00 0.00 H new ATOM 0 HH TYR A 6 4.784 -11.590 -1.415 1.00 0.00 H new ATOM 84 N GLU A 7 9.355 -11.314 -6.946 1.00 0.00 N ATOM 85 CA GLU A 7 8.302 -11.571 -7.966 1.00 0.00 C ATOM 86 C GLU A 7 7.864 -13.032 -7.919 1.00 0.00 C ATOM 87 O GLU A 7 8.623 -13.920 -7.584 1.00 0.00 O ATOM 88 CB GLU A 7 8.972 -11.239 -9.305 1.00 0.00 C ATOM 89 CG GLU A 7 9.873 -12.369 -9.777 1.00 0.00 C ATOM 90 CD GLU A 7 10.815 -11.852 -10.866 1.00 0.00 C ATOM 91 OE1 GLU A 7 11.651 -11.021 -10.552 1.00 0.00 O ATOM 92 OE2 GLU A 7 10.684 -12.295 -11.995 1.00 0.00 O ATOM 0 H GLU A 7 10.196 -11.885 -7.024 1.00 0.00 H new ATOM 0 HA GLU A 7 7.404 -10.976 -7.802 1.00 0.00 H new ATOM 0 HB2 GLU A 7 8.207 -11.045 -10.057 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.557 -10.325 -9.203 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.450 -12.762 -8.940 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.271 -13.191 -10.163 1.00 0.00 H new ATOM 99 N GLY A 8 6.628 -13.270 -8.246 1.00 0.00 N ATOM 100 CA GLY A 8 6.093 -14.657 -8.219 1.00 0.00 C ATOM 101 C GLY A 8 4.585 -14.658 -7.917 1.00 0.00 C ATOM 102 O GLY A 8 3.798 -14.085 -8.644 1.00 0.00 O ATOM 0 H GLY A 8 5.958 -12.556 -8.534 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.276 -15.140 -9.179 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.620 -15.240 -7.463 1.00 0.00 H new ATOM 106 N THR A 9 4.177 -15.335 -6.867 1.00 0.00 N ATOM 107 CA THR A 9 2.726 -15.419 -6.538 1.00 0.00 C ATOM 108 C THR A 9 2.511 -15.718 -5.031 1.00 0.00 C ATOM 109 O THR A 9 1.505 -16.287 -4.654 1.00 0.00 O ATOM 110 CB THR A 9 2.279 -16.624 -7.350 1.00 0.00 C ATOM 111 OG1 THR A 9 2.510 -16.375 -8.729 1.00 0.00 O ATOM 112 CG2 THR A 9 0.790 -16.922 -7.122 1.00 0.00 C ATOM 0 H THR A 9 4.793 -15.833 -6.225 1.00 0.00 H new ATOM 0 HA THR A 9 2.188 -14.496 -6.753 1.00 0.00 H new ATOM 0 HB THR A 9 2.854 -17.492 -7.027 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.629 -15.413 -8.872 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.497 -17.789 -7.715 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.618 -17.130 -6.066 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.196 -16.059 -7.423 1.00 0.00 H new ATOM 120 N ASN A 10 3.458 -15.404 -4.172 1.00 0.00 N ATOM 121 CA ASN A 10 3.289 -15.757 -2.715 1.00 0.00 C ATOM 122 C ASN A 10 2.310 -14.853 -1.972 1.00 0.00 C ATOM 123 O ASN A 10 1.951 -15.114 -0.841 1.00 0.00 O ATOM 124 CB ASN A 10 4.684 -15.641 -2.122 1.00 0.00 C ATOM 125 CG ASN A 10 4.713 -16.315 -0.741 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.744 -17.526 -0.655 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.685 -15.589 0.353 1.00 0.00 N ATOM 0 H ASN A 10 4.328 -14.927 -4.408 1.00 0.00 H new ATOM 0 HA ASN A 10 2.860 -16.754 -2.617 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.412 -16.111 -2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.966 -14.592 -2.032 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.689 -16.043 1.266 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.659 -14.571 0.289 1.00 0.00 H new ATOM 134 N CYS A 11 1.857 -13.824 -2.593 1.00 0.00 N ATOM 135 CA CYS A 11 0.869 -12.923 -1.924 1.00 0.00 C ATOM 136 C CYS A 11 -0.346 -12.769 -2.793 1.00 0.00 C ATOM 137 O CYS A 11 -1.043 -11.774 -2.745 1.00 0.00 O ATOM 138 CB CYS A 11 1.586 -11.586 -1.723 1.00 0.00 C ATOM 139 SG CYS A 11 2.712 -11.700 -0.308 1.00 0.00 S ATOM 0 H CYS A 11 2.120 -13.553 -3.541 1.00 0.00 H new ATOM 0 HA CYS A 11 0.527 -13.322 -0.969 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.143 -11.323 -2.622 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.857 -10.793 -1.556 1.00 0.00 H new ATOM 144 N GLY A 12 -0.605 -13.749 -3.594 1.00 0.00 N ATOM 145 CA GLY A 12 -1.784 -13.649 -4.473 1.00 0.00 C ATOM 146 C GLY A 12 -1.492 -12.631 -5.576 1.00 0.00 C ATOM 147 O GLY A 12 -2.379 -12.138 -6.244 1.00 0.00 O ATOM 0 H GLY A 12 -0.058 -14.606 -3.678 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.014 -14.622 -4.908 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.658 -13.343 -3.898 1.00 0.00 H new ATOM 151 N LYS A 13 -0.242 -12.303 -5.740 1.00 0.00 N ATOM 152 CA LYS A 13 0.170 -11.304 -6.752 1.00 0.00 C ATOM 153 C LYS A 13 0.421 -11.951 -8.100 1.00 0.00 C ATOM 154 O LYS A 13 1.432 -11.742 -8.739 1.00 0.00 O ATOM 155 CB LYS A 13 1.441 -10.734 -6.181 1.00 0.00 C ATOM 156 CG LYS A 13 2.534 -11.813 -6.128 1.00 0.00 C ATOM 157 CD LYS A 13 3.857 -11.180 -5.739 1.00 0.00 C ATOM 158 CE LYS A 13 4.936 -11.542 -6.761 1.00 0.00 C ATOM 159 NZ LYS A 13 4.316 -11.332 -8.107 1.00 0.00 N ATOM 0 H LYS A 13 0.527 -12.698 -5.199 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.594 -10.549 -6.934 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.778 -9.896 -6.791 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.255 -10.345 -5.180 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.263 -12.584 -5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.624 -12.301 -7.098 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.748 -10.097 -5.683 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.155 -11.522 -4.748 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.818 -10.915 -6.636 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.260 -12.575 -6.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.984 -10.825 -8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.086 -12.253 -8.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.446 -10.772 -8.005 1.00 0.00 H new ATOM 173 N VAL A 14 -0.519 -12.708 -8.533 1.00 0.00 N ATOM 174 CA VAL A 14 -0.397 -13.371 -9.863 1.00 0.00 C ATOM 175 C VAL A 14 -0.442 -12.296 -10.957 1.00 0.00 C ATOM 176 O VAL A 14 -1.472 -11.697 -11.197 1.00 0.00 O ATOM 177 CB VAL A 14 -1.612 -14.310 -9.950 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.805 -14.799 -11.392 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.405 -15.522 -9.031 1.00 0.00 C ATOM 0 H VAL A 14 -1.382 -12.908 -8.028 1.00 0.00 H new ATOM 0 HA VAL A 14 0.534 -13.923 -9.989 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.498 -13.758 -9.635 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.668 -15.463 -11.439 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.969 -13.944 -12.047 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.915 -15.338 -11.715 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.270 -16.182 -9.099 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.511 -16.064 -9.339 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.287 -15.182 -8.002 1.00 0.00 H new ATOM 189 N GLY A 15 0.655 -12.051 -11.634 1.00 0.00 N ATOM 190 CA GLY A 15 0.629 -11.014 -12.718 1.00 0.00 C ATOM 191 C GLY A 15 1.312 -9.717 -12.251 1.00 0.00 C ATOM 192 O GLY A 15 1.730 -8.916 -13.065 1.00 0.00 O ATOM 0 H GLY A 15 1.552 -12.514 -11.488 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.133 -11.397 -13.605 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.402 -10.805 -13.003 1.00 0.00 H new ATOM 196 N LYS A 16 1.444 -9.492 -10.961 1.00 0.00 N ATOM 197 CA LYS A 16 2.116 -8.236 -10.499 1.00 0.00 C ATOM 198 C LYS A 16 3.300 -8.597 -9.574 1.00 0.00 C ATOM 199 O LYS A 16 4.017 -9.536 -9.857 1.00 0.00 O ATOM 200 CB LYS A 16 1.037 -7.436 -9.785 1.00 0.00 C ATOM 201 CG LYS A 16 -0.172 -7.228 -10.710 1.00 0.00 C ATOM 202 CD LYS A 16 -1.265 -6.453 -9.964 1.00 0.00 C ATOM 203 CE LYS A 16 -2.135 -7.431 -9.172 1.00 0.00 C ATOM 204 NZ LYS A 16 -3.513 -6.873 -9.255 1.00 0.00 N ATOM 0 H LYS A 16 1.120 -10.114 -10.221 1.00 0.00 H new ATOM 0 HA LYS A 16 2.537 -7.649 -11.315 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.726 -7.958 -8.880 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.436 -6.471 -9.474 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.131 -6.681 -11.603 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.558 -8.192 -11.042 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.814 -5.724 -9.291 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.878 -5.896 -10.672 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.089 -8.434 -9.597 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.802 -7.507 -8.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.169 -7.490 -8.735 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.528 -5.921 -8.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.806 -6.818 -10.251 1.00 0.00 H new ATOM 218 N TYR A 17 3.539 -7.891 -8.476 1.00 0.00 N ATOM 219 CA TYR A 17 4.696 -8.276 -7.604 1.00 0.00 C ATOM 220 C TYR A 17 4.341 -8.045 -6.123 1.00 0.00 C ATOM 221 O TYR A 17 3.280 -7.528 -5.824 1.00 0.00 O ATOM 222 CB TYR A 17 5.859 -7.398 -8.029 1.00 0.00 C ATOM 223 CG TYR A 17 5.983 -7.386 -9.532 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.266 -6.477 -10.319 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.833 -8.305 -10.129 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.415 -6.503 -11.713 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.985 -8.336 -11.508 1.00 0.00 C ATOM 228 CZ TYR A 17 6.277 -7.434 -12.309 1.00 0.00 C ATOM 229 OH TYR A 17 6.425 -7.460 -13.681 1.00 0.00 O ATOM 0 H TYR A 17 2.995 -7.088 -8.160 1.00 0.00 H new ATOM 0 HA TYR A 17 4.949 -9.331 -7.711 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.710 -6.383 -7.661 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.783 -7.766 -7.584 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.603 -5.761 -9.856 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.382 -9.003 -9.515 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.865 -5.806 -12.328 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.649 -9.056 -11.962 1.00 0.00 H new ATOM 0 HH TYR A 17 7.060 -8.164 -13.928 1.00 0.00 H new ATOM 239 N CYS A 18 5.189 -8.435 -5.182 1.00 0.00 N ATOM 240 CA CYS A 18 4.824 -8.240 -3.748 1.00 0.00 C ATOM 241 C CYS A 18 6.002 -7.673 -2.960 1.00 0.00 C ATOM 242 O CYS A 18 7.132 -7.712 -3.398 1.00 0.00 O ATOM 243 CB CYS A 18 4.461 -9.645 -3.245 1.00 0.00 C ATOM 244 SG CYS A 18 2.913 -10.173 -4.010 1.00 0.00 S ATOM 0 H CYS A 18 6.096 -8.870 -5.351 1.00 0.00 H new ATOM 0 HA CYS A 18 4.005 -7.532 -3.625 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.258 -10.348 -3.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.360 -9.640 -2.160 1.00 0.00 H new ATOM 249 N CYS A 19 5.739 -7.142 -1.800 1.00 0.00 N ATOM 250 CA CYS A 19 6.827 -6.565 -0.975 1.00 0.00 C ATOM 251 C CYS A 19 6.747 -7.074 0.472 1.00 0.00 C ATOM 252 O CYS A 19 5.730 -6.933 1.141 1.00 0.00 O ATOM 253 CB CYS A 19 6.617 -5.052 -1.047 1.00 0.00 C ATOM 254 SG CYS A 19 4.858 -4.678 -0.903 1.00 0.00 S ATOM 0 H CYS A 19 4.808 -7.084 -1.387 1.00 0.00 H new ATOM 0 HA CYS A 19 7.814 -6.852 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.171 -4.559 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.006 -4.665 -1.989 1.00 0.00 H new ATOM 353 N CYS A 26 3.517 -9.100 3.118 1.00 0.00 N ATOM 354 CA CYS A 26 2.782 -9.687 1.947 1.00 0.00 C ATOM 355 C CYS A 26 1.868 -8.622 1.318 1.00 0.00 C ATOM 356 O CYS A 26 0.665 -8.784 1.258 1.00 0.00 O ATOM 357 CB CYS A 26 1.945 -10.832 2.540 1.00 0.00 C ATOM 358 SG CYS A 26 1.458 -12.014 1.250 1.00 0.00 S ATOM 0 HA CYS A 26 3.454 -10.037 1.164 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.519 -11.345 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.055 -10.426 3.021 1.00 0.00 H new ATOM 363 N VAL A 27 2.432 -7.532 0.852 1.00 0.00 N ATOM 364 CA VAL A 27 1.588 -6.460 0.231 1.00 0.00 C ATOM 365 C VAL A 27 1.950 -6.342 -1.246 1.00 0.00 C ATOM 366 O VAL A 27 3.078 -6.082 -1.588 1.00 0.00 O ATOM 367 CB VAL A 27 1.959 -5.179 0.973 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.117 -4.026 0.429 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.682 -5.355 2.466 1.00 0.00 C ATOM 0 H VAL A 27 3.433 -7.339 0.874 1.00 0.00 H new ATOM 0 HA VAL A 27 0.520 -6.666 0.300 1.00 0.00 H new ATOM 0 HB VAL A 27 3.017 -4.962 0.827 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.376 -3.107 0.954 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.313 -3.903 -0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.060 -4.245 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.947 -4.440 2.996 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.624 -5.568 2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.277 -6.183 2.851 1.00 0.00 H new ATOM 379 N CYS A 28 1.018 -6.574 -2.130 1.00 0.00 N ATOM 380 CA CYS A 28 1.369 -6.534 -3.579 1.00 0.00 C ATOM 381 C CYS A 28 0.651 -5.428 -4.348 1.00 0.00 C ATOM 382 O CYS A 28 -0.354 -4.891 -3.925 1.00 0.00 O ATOM 383 CB CYS A 28 0.931 -7.906 -4.092 1.00 0.00 C ATOM 384 SG CYS A 28 1.507 -9.187 -2.956 1.00 0.00 S ATOM 0 H CYS A 28 0.043 -6.786 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 28 2.429 -6.321 -3.720 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.155 -7.944 -4.179 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.337 -8.080 -5.089 1.00 0.00 H new ATOM 389 N TYR A 29 1.189 -5.100 -5.495 1.00 0.00 N ATOM 390 CA TYR A 29 0.602 -4.048 -6.355 1.00 0.00 C ATOM 391 C TYR A 29 0.883 -4.386 -7.813 1.00 0.00 C ATOM 392 O TYR A 29 1.563 -5.347 -8.099 1.00 0.00 O ATOM 393 CB TYR A 29 1.360 -2.788 -6.044 1.00 0.00 C ATOM 394 CG TYR A 29 1.130 -2.345 -4.644 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.841 -2.940 -3.617 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.244 -1.305 -4.389 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.667 -2.500 -2.310 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.058 -0.857 -3.085 1.00 0.00 C ATOM 399 CZ TYR A 29 0.772 -1.454 -2.035 1.00 0.00 C ATOM 400 OH TYR A 29 0.596 -1.013 -0.739 1.00 0.00 O ATOM 0 H TYR A 29 2.031 -5.533 -5.874 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.471 -3.955 -6.187 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.425 -2.954 -6.204 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.054 -1.999 -6.731 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.529 -3.744 -3.830 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.299 -0.845 -5.202 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.220 -2.963 -1.506 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.633 -0.053 -2.882 1.00 0.00 H new ATOM 0 HH TYR A 29 1.081 -0.171 -0.611 1.00 0.00 H new ATOM 410 N ASP A 30 0.401 -3.601 -8.735 1.00 0.00 N ATOM 411 CA ASP A 30 0.685 -3.891 -10.164 1.00 0.00 C ATOM 412 C ASP A 30 2.061 -3.368 -10.590 1.00 0.00 C ATOM 413 O ASP A 30 2.807 -4.053 -11.264 1.00 0.00 O ATOM 414 CB ASP A 30 -0.444 -3.233 -10.947 1.00 0.00 C ATOM 415 CG ASP A 30 -0.205 -1.725 -11.079 1.00 0.00 C ATOM 416 OD1 ASP A 30 0.543 -1.338 -11.963 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.774 -0.984 -10.295 1.00 0.00 O ATOM 0 H ASP A 30 -0.174 -2.776 -8.561 1.00 0.00 H new ATOM 0 HA ASP A 30 0.723 -4.964 -10.352 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.517 -3.683 -11.937 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.395 -3.413 -10.445 1.00 0.00 H new ATOM 422 N SER A 31 2.414 -2.174 -10.200 1.00 0.00 N ATOM 423 CA SER A 31 3.761 -1.641 -10.589 1.00 0.00 C ATOM 424 C SER A 31 4.805 -2.212 -9.631 1.00 0.00 C ATOM 425 O SER A 31 4.743 -1.938 -8.455 1.00 0.00 O ATOM 426 CB SER A 31 3.662 -0.128 -10.466 1.00 0.00 C ATOM 427 OG SER A 31 2.402 0.303 -10.965 1.00 0.00 O ATOM 0 H SER A 31 1.840 -1.547 -9.636 1.00 0.00 H new ATOM 0 HA SER A 31 4.054 -1.919 -11.602 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.775 0.172 -9.424 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.469 0.347 -11.024 1.00 0.00 H new ATOM 0 HG SER A 31 2.016 -0.400 -11.529 1.00 0.00 H new ATOM 433 N LYS A 32 5.761 -3.005 -10.081 1.00 0.00 N ATOM 434 CA LYS A 32 6.761 -3.539 -9.100 1.00 0.00 C ATOM 435 C LYS A 32 7.276 -2.331 -8.294 1.00 0.00 C ATOM 436 O LYS A 32 7.501 -2.396 -7.098 1.00 0.00 O ATOM 437 CB LYS A 32 7.868 -4.244 -9.937 1.00 0.00 C ATOM 438 CG LYS A 32 8.841 -3.233 -10.560 1.00 0.00 C ATOM 439 CD LYS A 32 10.121 -3.971 -11.000 1.00 0.00 C ATOM 440 CE LYS A 32 9.863 -4.664 -12.351 1.00 0.00 C ATOM 441 NZ LYS A 32 11.216 -4.997 -12.875 1.00 0.00 N ATOM 0 H LYS A 32 5.887 -3.295 -11.051 1.00 0.00 H new ATOM 0 HA LYS A 32 6.361 -4.266 -8.393 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.420 -4.935 -9.301 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.405 -4.837 -10.726 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.377 -2.742 -11.415 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.086 -2.453 -9.839 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.949 -3.267 -11.090 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.408 -4.707 -10.249 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.256 -5.561 -12.226 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.325 -4.008 -13.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.124 -5.473 -13.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.768 -4.123 -12.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.702 -5.628 -12.206 1.00 0.00 H new ATOM 455 N ALA A 33 7.394 -1.200 -8.946 1.00 0.00 N ATOM 456 CA ALA A 33 7.801 0.027 -8.242 1.00 0.00 C ATOM 457 C ALA A 33 6.794 0.318 -7.136 1.00 0.00 C ATOM 458 O ALA A 33 7.174 0.591 -6.029 1.00 0.00 O ATOM 459 CB ALA A 33 7.757 1.131 -9.299 1.00 0.00 C ATOM 0 H ALA A 33 7.221 -1.087 -9.945 1.00 0.00 H new ATOM 0 HA ALA A 33 8.789 -0.054 -7.788 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.049 2.079 -8.847 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.445 0.887 -10.108 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.745 1.215 -9.696 1.00 0.00 H new ATOM 465 N ILE A 34 5.502 0.248 -7.411 1.00 0.00 N ATOM 466 CA ILE A 34 4.526 0.511 -6.339 1.00 0.00 C ATOM 467 C ILE A 34 4.769 -0.450 -5.191 1.00 0.00 C ATOM 468 O ILE A 34 4.480 -0.176 -4.046 1.00 0.00 O ATOM 469 CB ILE A 34 3.196 0.316 -7.000 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.869 1.565 -7.818 1.00 0.00 C ATOM 471 CG2 ILE A 34 2.113 0.109 -5.946 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.379 1.581 -8.102 1.00 0.00 C ATOM 0 H ILE A 34 5.105 0.022 -8.323 1.00 0.00 H new ATOM 0 HA ILE A 34 4.595 1.508 -5.903 1.00 0.00 H new ATOM 0 HB ILE A 34 3.235 -0.561 -7.645 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.160 2.462 -7.271 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.432 1.564 -8.751 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.150 -0.032 -6.437 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.349 -0.773 -5.350 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.065 0.983 -5.297 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.129 2.467 -8.686 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.106 0.688 -8.664 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.829 1.600 -7.161 1.00 0.00 H new ATOM 484 N CYS A 35 5.334 -1.564 -5.503 1.00 0.00 N ATOM 485 CA CYS A 35 5.655 -2.556 -4.432 1.00 0.00 C ATOM 486 C CYS A 35 6.605 -1.855 -3.473 1.00 0.00 C ATOM 487 O CYS A 35 6.261 -1.574 -2.356 1.00 0.00 O ATOM 488 CB CYS A 35 6.356 -3.748 -5.105 1.00 0.00 C ATOM 489 SG CYS A 35 6.960 -4.892 -3.834 1.00 0.00 S ATOM 0 H CYS A 35 5.593 -1.843 -6.449 1.00 0.00 H new ATOM 0 HA CYS A 35 4.773 -2.912 -3.899 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.663 -4.262 -5.772 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.187 -3.397 -5.717 1.00 0.00 H new ATOM 494 N ASN A 36 7.784 -1.522 -3.914 1.00 0.00 N ATOM 495 CA ASN A 36 8.716 -0.780 -2.997 1.00 0.00 C ATOM 496 C ASN A 36 8.050 0.508 -2.458 1.00 0.00 C ATOM 497 O ASN A 36 7.996 0.750 -1.269 1.00 0.00 O ATOM 498 CB ASN A 36 9.937 -0.413 -3.859 1.00 0.00 C ATOM 499 CG ASN A 36 10.855 -1.629 -3.996 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.557 -2.693 -3.492 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.970 -1.512 -4.661 1.00 0.00 N ATOM 0 H ASN A 36 8.145 -1.722 -4.847 1.00 0.00 H new ATOM 0 HA ASN A 36 8.986 -1.387 -2.133 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.612 -0.078 -4.844 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.480 0.415 -3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.592 -2.314 -4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.220 -0.618 -5.084 1.00 0.00 H new ATOM 508 N LYS A 37 7.597 1.342 -3.350 1.00 0.00 N ATOM 509 CA LYS A 37 6.976 2.657 -2.988 1.00 0.00 C ATOM 510 C LYS A 37 5.688 2.575 -2.142 1.00 0.00 C ATOM 511 O LYS A 37 5.698 2.821 -0.953 1.00 0.00 O ATOM 512 CB LYS A 37 6.659 3.294 -4.340 1.00 0.00 C ATOM 513 CG LYS A 37 6.367 4.790 -4.166 1.00 0.00 C ATOM 514 CD LYS A 37 4.962 4.990 -3.585 1.00 0.00 C ATOM 515 CE LYS A 37 4.414 6.359 -4.009 1.00 0.00 C ATOM 516 NZ LYS A 37 5.403 7.348 -3.493 1.00 0.00 N ATOM 0 H LYS A 37 7.631 1.164 -4.354 1.00 0.00 H new ATOM 0 HA LYS A 37 7.663 3.219 -2.355 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.499 3.157 -5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.799 2.798 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.109 5.239 -3.506 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.447 5.298 -5.127 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.298 4.199 -3.934 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.995 4.922 -2.498 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.317 6.427 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.424 6.535 -3.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.939 8.271 -3.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.774 7.022 -2.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.186 7.442 -4.171 1.00 0.00 H new ATOM 530 N ASN A 38 4.568 2.299 -2.773 1.00 0.00 N ATOM 531 CA ASN A 38 3.270 2.271 -2.078 1.00 0.00 C ATOM 532 C ASN A 38 3.216 1.251 -0.971 1.00 0.00 C ATOM 533 O ASN A 38 2.475 1.396 -0.017 1.00 0.00 O ATOM 534 CB ASN A 38 2.315 1.917 -3.178 1.00 0.00 C ATOM 535 CG ASN A 38 2.020 3.156 -4.016 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.260 4.014 -3.614 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.634 3.303 -5.148 1.00 0.00 N ATOM 0 H ASN A 38 4.515 2.088 -3.770 1.00 0.00 H new ATOM 0 HA ASN A 38 3.050 3.216 -1.581 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.741 1.134 -3.805 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.391 1.521 -2.758 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.480 4.143 -5.706 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.271 2.579 -5.480 1.00 0.00 H new ATOM 544 N CYS A 39 3.968 0.215 -1.093 1.00 0.00 N ATOM 545 CA CYS A 39 3.925 -0.837 -0.020 1.00 0.00 C ATOM 546 C CYS A 39 4.055 -0.215 1.375 1.00 0.00 C ATOM 547 O CYS A 39 3.522 -0.723 2.341 1.00 0.00 O ATOM 548 CB CYS A 39 5.104 -1.755 -0.269 1.00 0.00 C ATOM 549 SG CYS A 39 4.725 -2.822 -1.676 1.00 0.00 S ATOM 0 H CYS A 39 4.607 0.034 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 39 2.975 -1.369 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.002 -1.170 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.307 -2.357 0.617 1.00 0.00 H new