USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 308 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot -58:sc= 0.0192 USER MOD Set 1.2: A 25 SER OG : rot -15:sc= 1.63 USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0901 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 3:sc= 0.56 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.88! C(o=-1.9!,f=-4.9!) USER MOD Single : A 20 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0605) USER MOD Single : A 27 HIS : no HD1:sc= -0.624 K(o=-0.62,f=-0.073) USER MOD Single : A 29 ASN : amide:sc= -0.0861 K(o=-0.086,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= -0.0629 K(o=-0.063,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.590 -14.402 -28.580 1.00 0.00 N ATOM 2 CA GLY A 1 -3.847 -13.274 -28.049 1.00 0.00 C ATOM 3 C GLY A 1 -4.421 -12.766 -26.741 1.00 0.00 C ATOM 4 O GLY A 1 -5.263 -13.422 -26.129 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.931 -15.169 -28.821 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.267 -14.739 -27.866 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.106 -14.107 -29.434 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.808 -13.566 -27.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.847 -12.466 -28.781 1.00 0.00 H new ATOM 8 N SER A 2 -3.962 -11.595 -26.311 1.00 0.00 N ATOM 9 CA SER A 2 -4.430 -11.003 -25.064 1.00 0.00 C ATOM 10 C SER A 2 -3.974 -9.552 -24.946 1.00 0.00 C ATOM 11 O SER A 2 -2.777 -9.265 -24.940 1.00 0.00 O ATOM 12 CB SER A 2 -3.919 -11.808 -23.868 1.00 0.00 C ATOM 13 OG SER A 2 -4.784 -11.671 -22.753 1.00 0.00 O ATOM 0 H SER A 2 -3.267 -11.038 -26.808 1.00 0.00 H new ATOM 0 HA SER A 2 -5.520 -11.024 -25.068 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.838 -12.860 -24.142 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.918 -11.470 -23.599 1.00 0.00 H new ATOM 0 HG SER A 2 -4.436 -12.196 -22.003 1.00 0.00 H new ATOM 19 N SER A 3 -4.937 -8.640 -24.854 1.00 0.00 N ATOM 20 CA SER A 3 -4.636 -7.218 -24.741 1.00 0.00 C ATOM 21 C SER A 3 -5.277 -6.625 -23.491 1.00 0.00 C ATOM 22 O SER A 3 -6.215 -7.192 -22.931 1.00 0.00 O ATOM 23 CB SER A 3 -5.126 -6.471 -25.983 1.00 0.00 C ATOM 24 OG SER A 3 -4.191 -6.574 -27.043 1.00 0.00 O ATOM 0 H SER A 3 -5.933 -8.861 -24.856 1.00 0.00 H new ATOM 0 HA SER A 3 -3.555 -7.106 -24.662 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.086 -6.878 -26.300 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.289 -5.421 -25.739 1.00 0.00 H new ATOM 0 HG SER A 3 -4.529 -6.090 -27.825 1.00 0.00 H new ATOM 30 N GLY A 4 -4.763 -5.478 -23.057 1.00 0.00 N ATOM 31 CA GLY A 4 -5.296 -4.825 -21.875 1.00 0.00 C ATOM 32 C GLY A 4 -4.427 -3.676 -21.405 1.00 0.00 C ATOM 33 O GLY A 4 -3.201 -3.740 -21.493 1.00 0.00 O ATOM 0 H GLY A 4 -3.987 -4.989 -23.503 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.298 -4.454 -22.090 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.392 -5.556 -21.072 1.00 0.00 H new ATOM 37 N SER A 5 -5.063 -2.621 -20.906 1.00 0.00 N ATOM 38 CA SER A 5 -4.339 -1.450 -20.425 1.00 0.00 C ATOM 39 C SER A 5 -3.926 -1.627 -18.967 1.00 0.00 C ATOM 40 O SER A 5 -4.254 -2.632 -18.335 1.00 0.00 O ATOM 41 CB SER A 5 -5.201 -0.195 -20.574 1.00 0.00 C ATOM 42 OG SER A 5 -5.405 0.125 -21.939 1.00 0.00 O ATOM 0 H SER A 5 -6.077 -2.553 -20.824 1.00 0.00 H new ATOM 0 HA SER A 5 -3.438 -1.337 -21.028 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.163 -0.351 -20.086 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.720 0.643 -20.069 1.00 0.00 H new ATOM 0 HG SER A 5 -5.960 0.930 -22.007 1.00 0.00 H new ATOM 48 N SER A 6 -3.205 -0.643 -18.439 1.00 0.00 N ATOM 49 CA SER A 6 -2.743 -0.691 -17.057 1.00 0.00 C ATOM 50 C SER A 6 -2.504 0.715 -16.515 1.00 0.00 C ATOM 51 O SER A 6 -2.340 1.667 -17.277 1.00 0.00 O ATOM 52 CB SER A 6 -1.457 -1.514 -16.954 1.00 0.00 C ATOM 53 OG SER A 6 -1.696 -2.875 -17.273 1.00 0.00 O ATOM 0 H SER A 6 -2.928 0.197 -18.947 1.00 0.00 H new ATOM 0 HA SER A 6 -3.519 -1.167 -16.457 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.705 -1.106 -17.629 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.053 -1.439 -15.944 1.00 0.00 H new ATOM 0 HG SER A 6 -2.634 -2.990 -17.534 1.00 0.00 H new ATOM 59 N GLY A 7 -2.486 0.837 -15.191 1.00 0.00 N ATOM 60 CA GLY A 7 -2.267 2.130 -14.568 1.00 0.00 C ATOM 61 C GLY A 7 -1.839 2.010 -13.119 1.00 0.00 C ATOM 62 O GLY A 7 -2.677 1.975 -12.217 1.00 0.00 O ATOM 0 H GLY A 7 -2.619 0.064 -14.539 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.504 2.674 -15.125 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.183 2.718 -14.626 1.00 0.00 H new ATOM 66 N THR A 8 -0.531 1.944 -12.893 1.00 0.00 N ATOM 67 CA THR A 8 0.007 1.825 -11.544 1.00 0.00 C ATOM 68 C THR A 8 0.675 3.122 -11.101 1.00 0.00 C ATOM 69 O THR A 8 1.190 3.878 -11.923 1.00 0.00 O ATOM 70 CB THR A 8 1.028 0.675 -11.446 1.00 0.00 C ATOM 71 OG1 THR A 8 1.482 0.537 -10.095 1.00 0.00 O ATOM 72 CG2 THR A 8 2.216 0.928 -12.362 1.00 0.00 C ATOM 0 H THR A 8 0.176 1.971 -13.628 1.00 0.00 H new ATOM 0 HA THR A 8 -0.835 1.611 -10.886 1.00 0.00 H new ATOM 0 HB THR A 8 0.537 -0.246 -11.759 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.129 -0.197 -10.041 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.924 0.103 -12.276 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.871 1.004 -13.393 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.706 1.858 -12.074 1.00 0.00 H new ATOM 80 N GLY A 9 0.663 3.372 -9.796 1.00 0.00 N ATOM 81 CA GLY A 9 1.271 4.579 -9.266 1.00 0.00 C ATOM 82 C GLY A 9 2.379 4.283 -8.275 1.00 0.00 C ATOM 83 O GLY A 9 2.456 3.182 -7.732 1.00 0.00 O ATOM 0 H GLY A 9 0.243 2.761 -9.096 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.672 5.171 -10.088 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.506 5.185 -8.780 1.00 0.00 H new ATOM 87 N GLU A 10 3.239 5.269 -8.040 1.00 0.00 N ATOM 88 CA GLU A 10 4.350 5.106 -7.109 1.00 0.00 C ATOM 89 C GLU A 10 3.971 5.608 -5.718 1.00 0.00 C ATOM 90 O GLU A 10 3.639 6.779 -5.537 1.00 0.00 O ATOM 91 CB GLU A 10 5.583 5.857 -7.615 1.00 0.00 C ATOM 92 CG GLU A 10 6.190 5.252 -8.870 1.00 0.00 C ATOM 93 CD GLU A 10 6.699 3.841 -8.651 1.00 0.00 C ATOM 94 OE1 GLU A 10 7.752 3.683 -8.000 1.00 0.00 O ATOM 95 OE2 GLU A 10 6.042 2.893 -9.131 1.00 0.00 O ATOM 0 H GLU A 10 3.188 6.188 -8.480 1.00 0.00 H new ATOM 0 HA GLU A 10 4.583 4.043 -7.043 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.310 6.893 -7.816 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.337 5.873 -6.828 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.443 5.245 -9.663 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.012 5.882 -9.211 1.00 0.00 H new ATOM 102 N LYS A 11 4.024 4.712 -4.738 1.00 0.00 N ATOM 103 CA LYS A 11 3.688 5.061 -3.363 1.00 0.00 C ATOM 104 C LYS A 11 4.904 4.917 -2.453 1.00 0.00 C ATOM 105 O LYS A 11 5.629 3.923 -2.497 1.00 0.00 O ATOM 106 CB LYS A 11 2.549 4.175 -2.854 1.00 0.00 C ATOM 107 CG LYS A 11 1.169 4.766 -3.085 1.00 0.00 C ATOM 108 CD LYS A 11 0.847 4.866 -4.567 1.00 0.00 C ATOM 109 CE LYS A 11 -0.618 5.203 -4.797 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.071 4.808 -6.160 1.00 0.00 N ATOM 0 H LYS A 11 4.297 3.738 -4.871 1.00 0.00 H new ATOM 0 HA LYS A 11 3.365 6.102 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.607 3.205 -3.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.686 3.999 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.420 4.148 -2.590 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.116 5.756 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.474 5.631 -5.026 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.086 3.922 -5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.229 4.696 -4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.770 6.274 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.075 5.054 -6.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.505 5.311 -6.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.950 3.782 -6.282 1.00 0.00 H new ATOM 124 N PRO A 12 5.133 5.932 -1.605 1.00 0.00 N ATOM 125 CA PRO A 12 6.259 5.940 -0.667 1.00 0.00 C ATOM 126 C PRO A 12 6.091 4.916 0.450 1.00 0.00 C ATOM 127 O PRO A 12 7.070 4.463 1.043 1.00 0.00 O ATOM 128 CB PRO A 12 6.236 7.361 -0.098 1.00 0.00 C ATOM 129 CG PRO A 12 4.821 7.805 -0.246 1.00 0.00 C ATOM 130 CD PRO A 12 4.310 7.148 -1.498 1.00 0.00 C ATOM 0 HA PRO A 12 7.197 5.676 -1.155 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.548 7.374 0.946 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.916 8.017 -0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.227 7.511 0.619 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.758 8.891 -0.321 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.249 6.910 -1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.431 7.793 -2.368 1.00 0.00 H new ATOM 138 N TYR A 13 4.844 4.554 0.732 1.00 0.00 N ATOM 139 CA TYR A 13 4.548 3.584 1.779 1.00 0.00 C ATOM 140 C TYR A 13 3.904 2.331 1.195 1.00 0.00 C ATOM 141 O TYR A 13 3.055 2.412 0.307 1.00 0.00 O ATOM 142 CB TYR A 13 3.625 4.203 2.830 1.00 0.00 C ATOM 143 CG TYR A 13 4.116 5.531 3.361 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.047 5.587 4.391 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.649 6.729 2.834 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.498 6.798 4.881 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.096 7.944 3.316 1.00 0.00 C ATOM 148 CZ TYR A 13 5.020 7.973 4.340 1.00 0.00 C ATOM 149 OH TYR A 13 5.466 9.182 4.823 1.00 0.00 O ATOM 0 H TYR A 13 4.022 4.918 0.250 1.00 0.00 H new ATOM 0 HA TYR A 13 5.488 3.300 2.252 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.634 4.339 2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.517 3.507 3.661 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.425 4.669 4.816 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.924 6.710 2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.221 6.824 5.683 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.724 8.866 2.894 1.00 0.00 H new ATOM 0 HH TYR A 13 5.272 9.243 5.782 1.00 0.00 H new ATOM 159 N SER A 14 4.314 1.172 1.701 1.00 0.00 N ATOM 160 CA SER A 14 3.780 -0.100 1.228 1.00 0.00 C ATOM 161 C SER A 14 3.621 -1.085 2.382 1.00 0.00 C ATOM 162 O SER A 14 4.355 -1.027 3.369 1.00 0.00 O ATOM 163 CB SER A 14 4.697 -0.695 0.158 1.00 0.00 C ATOM 164 OG SER A 14 5.958 -1.043 0.702 1.00 0.00 O ATOM 0 H SER A 14 5.014 1.088 2.438 1.00 0.00 H new ATOM 0 HA SER A 14 2.798 0.085 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.229 -1.578 -0.276 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.832 0.024 -0.650 1.00 0.00 H new ATOM 0 HG SER A 14 6.524 -1.422 -0.002 1.00 0.00 H new ATOM 170 N CYS A 15 2.656 -1.989 2.251 1.00 0.00 N ATOM 171 CA CYS A 15 2.397 -2.987 3.282 1.00 0.00 C ATOM 172 C CYS A 15 3.223 -4.247 3.038 1.00 0.00 C ATOM 173 O CYS A 15 3.188 -4.823 1.951 1.00 0.00 O ATOM 174 CB CYS A 15 0.909 -3.338 3.319 1.00 0.00 C ATOM 175 SG CYS A 15 0.521 -4.832 4.287 1.00 0.00 S ATOM 0 H CYS A 15 2.040 -2.051 1.440 1.00 0.00 H new ATOM 0 HA CYS A 15 2.687 -2.564 4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.358 -2.495 3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.554 -3.477 2.298 1.00 0.00 H new ATOM 180 N ASN A 16 3.964 -4.669 4.057 1.00 0.00 N ATOM 181 CA ASN A 16 4.799 -5.860 3.954 1.00 0.00 C ATOM 182 C ASN A 16 4.149 -7.043 4.665 1.00 0.00 C ATOM 183 O ASN A 16 4.811 -7.785 5.391 1.00 0.00 O ATOM 184 CB ASN A 16 6.183 -5.592 4.547 1.00 0.00 C ATOM 185 CG ASN A 16 6.198 -5.715 6.058 1.00 0.00 C ATOM 186 OD1 ASN A 16 5.158 -5.621 6.710 1.00 0.00 O ATOM 187 ND2 ASN A 16 7.382 -5.926 6.623 1.00 0.00 N ATOM 0 H ASN A 16 4.003 -4.204 4.964 1.00 0.00 H new ATOM 0 HA ASN A 16 4.906 -6.107 2.898 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.900 -6.294 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.509 -4.591 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.455 -6.017 7.636 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.218 -5.997 6.043 1.00 0.00 H new ATOM 194 N VAL A 17 2.848 -7.213 4.452 1.00 0.00 N ATOM 195 CA VAL A 17 2.108 -8.306 5.071 1.00 0.00 C ATOM 196 C VAL A 17 1.229 -9.022 4.051 1.00 0.00 C ATOM 197 O VAL A 17 1.284 -10.245 3.918 1.00 0.00 O ATOM 198 CB VAL A 17 1.226 -7.802 6.229 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.468 -8.958 6.865 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.071 -7.074 7.263 1.00 0.00 C ATOM 0 H VAL A 17 2.285 -6.607 3.855 1.00 0.00 H new ATOM 0 HA VAL A 17 2.846 -9.005 5.464 1.00 0.00 H new ATOM 0 HB VAL A 17 0.497 -7.098 5.828 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.150 -8.583 7.681 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.168 -9.432 6.117 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.178 -9.689 7.253 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.432 -6.725 8.074 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.824 -7.754 7.661 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.563 -6.221 6.796 1.00 0.00 H new ATOM 210 N CYS A 18 0.419 -8.252 3.333 1.00 0.00 N ATOM 211 CA CYS A 18 -0.473 -8.811 2.324 1.00 0.00 C ATOM 212 C CYS A 18 -0.118 -8.289 0.935 1.00 0.00 C ATOM 213 O CYS A 18 -0.106 -9.041 -0.038 1.00 0.00 O ATOM 214 CB CYS A 18 -1.927 -8.468 2.653 1.00 0.00 C ATOM 215 SG CYS A 18 -2.337 -6.703 2.465 1.00 0.00 S ATOM 0 H CYS A 18 0.362 -7.238 3.431 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.352 -9.894 2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.582 -9.053 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.137 -8.771 3.679 1.00 0.00 H new ATOM 220 N GLY A 19 0.172 -6.994 0.851 1.00 0.00 N ATOM 221 CA GLY A 19 0.524 -6.393 -0.422 1.00 0.00 C ATOM 222 C GLY A 19 -0.348 -5.200 -0.760 1.00 0.00 C ATOM 223 O GLY A 19 -1.304 -5.317 -1.527 1.00 0.00 O ATOM 0 H GLY A 19 0.169 -6.350 1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.568 -6.081 -0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.434 -7.140 -1.210 1.00 0.00 H new ATOM 227 N LYS A 20 -0.019 -4.047 -0.187 1.00 0.00 N ATOM 228 CA LYS A 20 -0.778 -2.826 -0.431 1.00 0.00 C ATOM 229 C LYS A 20 0.150 -1.621 -0.542 1.00 0.00 C ATOM 230 O LYS A 20 1.315 -1.685 -0.149 1.00 0.00 O ATOM 231 CB LYS A 20 -1.793 -2.600 0.692 1.00 0.00 C ATOM 232 CG LYS A 20 -2.860 -1.574 0.350 1.00 0.00 C ATOM 233 CD LYS A 20 -4.154 -1.845 1.098 1.00 0.00 C ATOM 234 CE LYS A 20 -5.074 -2.763 0.307 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.976 -3.545 1.197 1.00 0.00 N ATOM 0 H LYS A 20 0.769 -3.933 0.450 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.309 -2.941 -1.376 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.275 -3.548 0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.264 -2.277 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.498 -0.576 0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.049 -1.588 -0.723 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.929 -2.298 2.064 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.664 -0.903 1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.672 -2.170 -0.385 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.475 -3.447 -0.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.676 -4.054 0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.416 -4.228 1.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.467 -2.899 1.847 1.00 0.00 H new ATOM 249 N ALA A 21 -0.373 -0.524 -1.079 1.00 0.00 N ATOM 250 CA ALA A 21 0.408 0.696 -1.238 1.00 0.00 C ATOM 251 C ALA A 21 -0.387 1.919 -0.794 1.00 0.00 C ATOM 252 O ALA A 21 -1.529 2.114 -1.211 1.00 0.00 O ATOM 253 CB ALA A 21 0.856 0.851 -2.684 1.00 0.00 C ATOM 0 H ALA A 21 -1.335 -0.455 -1.411 1.00 0.00 H new ATOM 0 HA ALA A 21 1.290 0.619 -0.602 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.438 1.766 -2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.470 -0.004 -2.968 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.019 0.902 -3.332 1.00 0.00 H new ATOM 259 N PHE A 22 0.222 2.740 0.054 1.00 0.00 N ATOM 260 CA PHE A 22 -0.430 3.944 0.556 1.00 0.00 C ATOM 261 C PHE A 22 0.386 5.187 0.215 1.00 0.00 C ATOM 262 O PHE A 22 1.513 5.090 -0.271 1.00 0.00 O ATOM 263 CB PHE A 22 -0.628 3.849 2.070 1.00 0.00 C ATOM 264 CG PHE A 22 -1.438 2.658 2.495 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.826 1.440 2.743 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.812 2.756 2.648 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.569 0.342 3.134 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.560 1.662 3.039 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.938 0.454 3.283 1.00 0.00 C ATOM 0 H PHE A 22 1.167 2.594 0.409 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.404 4.027 0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.348 3.806 2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.119 4.756 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.244 1.347 2.629 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.304 3.699 2.459 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.080 -0.602 3.323 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.630 1.752 3.154 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.521 -0.402 3.590 1.00 0.00 H new ATOM 279 N VAL A 23 -0.192 6.356 0.473 1.00 0.00 N ATOM 280 CA VAL A 23 0.481 7.620 0.194 1.00 0.00 C ATOM 281 C VAL A 23 1.084 8.212 1.463 1.00 0.00 C ATOM 282 O VAL A 23 2.089 8.923 1.412 1.00 0.00 O ATOM 283 CB VAL A 23 -0.485 8.645 -0.428 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.243 9.942 -0.743 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.136 8.072 -1.679 1.00 0.00 C ATOM 0 H VAL A 23 -1.124 6.454 0.875 1.00 0.00 H new ATOM 0 HA VAL A 23 1.278 7.404 -0.518 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.270 8.864 0.295 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.456 10.654 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.657 10.359 0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.050 9.744 -1.448 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.816 8.810 -2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.365 7.823 -2.409 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.694 7.172 -1.419 1.00 0.00 H new ATOM 295 N LEU A 24 0.466 7.915 2.600 1.00 0.00 N ATOM 296 CA LEU A 24 0.942 8.417 3.884 1.00 0.00 C ATOM 297 C LEU A 24 1.244 7.268 4.841 1.00 0.00 C ATOM 298 O LEU A 24 0.967 6.107 4.539 1.00 0.00 O ATOM 299 CB LEU A 24 -0.096 9.353 4.505 1.00 0.00 C ATOM 300 CG LEU A 24 -0.704 10.397 3.567 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.948 11.014 4.190 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.318 11.474 3.234 1.00 0.00 C ATOM 0 H LEU A 24 -0.367 7.329 2.659 1.00 0.00 H new ATOM 0 HA LEU A 24 1.864 8.971 3.709 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.904 8.747 4.914 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.368 9.873 5.343 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.994 9.901 2.641 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.367 11.754 3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.686 10.234 4.377 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.683 11.496 5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.132 12.208 2.566 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.639 11.967 4.152 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.180 11.019 2.746 1.00 0.00 H new ATOM 314 N SER A 25 1.812 7.600 5.996 1.00 0.00 N ATOM 315 CA SER A 25 2.152 6.596 6.997 1.00 0.00 C ATOM 316 C SER A 25 0.916 6.170 7.782 1.00 0.00 C ATOM 317 O SER A 25 0.649 4.980 7.944 1.00 0.00 O ATOM 318 CB SER A 25 3.216 7.139 7.953 1.00 0.00 C ATOM 319 OG SER A 25 4.294 7.720 7.240 1.00 0.00 O ATOM 0 H SER A 25 2.046 8.557 6.262 1.00 0.00 H new ATOM 0 HA SER A 25 2.550 5.723 6.479 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.770 7.883 8.614 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.587 6.332 8.585 1.00 0.00 H new ATOM 0 HG SER A 25 4.250 7.446 6.300 1.00 0.00 H new ATOM 325 N ALA A 26 0.164 7.153 8.269 1.00 0.00 N ATOM 326 CA ALA A 26 -1.045 6.881 9.035 1.00 0.00 C ATOM 327 C ALA A 26 -1.930 5.864 8.324 1.00 0.00 C ATOM 328 O ALA A 26 -2.509 4.980 8.955 1.00 0.00 O ATOM 329 CB ALA A 26 -1.814 8.171 9.283 1.00 0.00 C ATOM 0 H ALA A 26 0.372 8.144 8.146 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.749 6.457 9.994 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.715 7.953 9.856 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.188 8.866 9.842 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.091 8.619 8.329 1.00 0.00 H new ATOM 335 N HIS A 27 -2.032 5.995 7.005 1.00 0.00 N ATOM 336 CA HIS A 27 -2.847 5.086 6.206 1.00 0.00 C ATOM 337 C HIS A 27 -2.279 3.671 6.245 1.00 0.00 C ATOM 338 O HIS A 27 -3.025 2.693 6.317 1.00 0.00 O ATOM 339 CB HIS A 27 -2.928 5.577 4.760 1.00 0.00 C ATOM 340 CG HIS A 27 -3.811 6.773 4.582 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.696 7.641 3.517 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.828 7.244 5.341 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.604 8.594 3.629 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.304 8.376 4.727 1.00 0.00 N ATOM 0 H HIS A 27 -1.560 6.722 6.467 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.850 5.067 6.632 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.925 5.821 4.411 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.296 4.767 4.130 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.196 6.810 6.259 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.749 9.412 2.939 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.073 8.955 5.064 1.00 0.00 H new ATOM 352 N LEU A 28 -0.955 3.568 6.196 1.00 0.00 N ATOM 353 CA LEU A 28 -0.287 2.272 6.225 1.00 0.00 C ATOM 354 C LEU A 28 -0.475 1.592 7.577 1.00 0.00 C ATOM 355 O LEU A 28 -0.679 0.381 7.651 1.00 0.00 O ATOM 356 CB LEU A 28 1.205 2.438 5.928 1.00 0.00 C ATOM 357 CG LEU A 28 2.076 1.203 6.154 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.665 0.080 5.214 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.547 1.546 5.968 1.00 0.00 C ATOM 0 H LEU A 28 -0.323 4.367 6.136 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.736 1.643 5.457 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.316 2.751 4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.590 3.248 6.548 1.00 0.00 H new ATOM 0 HG LEU A 28 1.930 0.862 7.179 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.296 -0.791 5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.623 -0.184 5.396 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.780 0.409 4.181 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.152 0.655 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.710 1.913 4.955 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.834 2.317 6.683 1.00 0.00 H new ATOM 371 N ASN A 29 -0.406 2.381 8.645 1.00 0.00 N ATOM 372 CA ASN A 29 -0.571 1.855 9.995 1.00 0.00 C ATOM 373 C ASN A 29 -1.999 1.366 10.219 1.00 0.00 C ATOM 374 O ASN A 29 -2.216 0.250 10.689 1.00 0.00 O ATOM 375 CB ASN A 29 -0.219 2.927 11.029 1.00 0.00 C ATOM 376 CG ASN A 29 1.170 3.499 10.819 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.957 2.974 10.031 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.477 4.581 11.526 1.00 0.00 N ATOM 0 H ASN A 29 -0.237 3.386 8.601 1.00 0.00 H new ATOM 0 HA ASN A 29 0.106 1.009 10.113 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.952 3.732 10.978 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.285 2.499 12.029 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.397 5.011 11.427 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.793 4.982 12.167 1.00 0.00 H new ATOM 385 N GLN A 30 -2.967 2.210 9.877 1.00 0.00 N ATOM 386 CA GLN A 30 -4.374 1.863 10.041 1.00 0.00 C ATOM 387 C GLN A 30 -4.709 0.579 9.289 1.00 0.00 C ATOM 388 O GLN A 30 -5.716 -0.072 9.570 1.00 0.00 O ATOM 389 CB GLN A 30 -5.263 3.005 9.545 1.00 0.00 C ATOM 390 CG GLN A 30 -5.113 4.286 10.350 1.00 0.00 C ATOM 391 CD GLN A 30 -5.974 4.297 11.597 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.764 3.381 11.828 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.824 5.335 12.411 1.00 0.00 N ATOM 0 H GLN A 30 -2.803 3.137 9.485 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.561 1.700 11.102 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.026 3.212 8.501 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.304 2.685 9.578 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.068 4.412 10.634 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.378 5.137 9.723 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.157 6.072 12.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.375 5.396 13.267 1.00 0.00 H new ATOM 402 N HIS A 31 -3.860 0.221 8.331 1.00 0.00 N ATOM 403 CA HIS A 31 -4.066 -0.986 7.539 1.00 0.00 C ATOM 404 C HIS A 31 -3.562 -2.218 8.284 1.00 0.00 C ATOM 405 O HIS A 31 -4.212 -3.264 8.287 1.00 0.00 O ATOM 406 CB HIS A 31 -3.356 -0.864 6.191 1.00 0.00 C ATOM 407 CG HIS A 31 -3.374 -2.128 5.387 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.527 -2.663 4.853 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.371 -2.962 5.027 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.233 -3.774 4.200 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.931 -3.977 4.290 1.00 0.00 N ATOM 0 H HIS A 31 -3.023 0.749 8.085 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.136 -1.100 7.368 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.826 -0.069 5.613 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.321 -0.566 6.360 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.461 -2.264 4.947 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.325 -2.850 5.273 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.937 -4.408 3.681 1.00 0.00 H new ATOM 419 N LEU A 32 -2.399 -2.088 8.913 1.00 0.00 N ATOM 420 CA LEU A 32 -1.806 -3.191 9.661 1.00 0.00 C ATOM 421 C LEU A 32 -2.822 -3.811 10.614 1.00 0.00 C ATOM 422 O LEU A 32 -2.796 -5.015 10.869 1.00 0.00 O ATOM 423 CB LEU A 32 -0.586 -2.704 10.445 1.00 0.00 C ATOM 424 CG LEU A 32 0.593 -2.204 9.609 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.616 -1.506 10.492 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.237 -3.357 8.852 1.00 0.00 C ATOM 0 H LEU A 32 -1.848 -1.230 8.920 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.492 -3.953 8.948 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.903 -1.899 11.108 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.237 -3.520 11.078 1.00 0.00 H new ATOM 0 HG LEU A 32 0.219 -1.483 8.883 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.448 -1.157 9.880 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.149 -0.655 10.988 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.986 -2.205 11.242 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.074 -2.983 8.263 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.597 -4.102 9.561 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.502 -3.813 8.189 1.00 0.00 H new ATOM 438 N ARG A 33 -3.719 -2.980 11.137 1.00 0.00 N ATOM 439 CA ARG A 33 -4.745 -3.447 12.061 1.00 0.00 C ATOM 440 C ARG A 33 -5.543 -4.597 11.452 1.00 0.00 C ATOM 441 O ARG A 33 -6.019 -5.481 12.164 1.00 0.00 O ATOM 442 CB ARG A 33 -5.687 -2.300 12.433 1.00 0.00 C ATOM 443 CG ARG A 33 -5.090 -1.323 13.434 1.00 0.00 C ATOM 444 CD ARG A 33 -3.747 -0.792 12.960 1.00 0.00 C ATOM 445 NE ARG A 33 -3.159 0.141 13.918 1.00 0.00 N ATOM 446 CZ ARG A 33 -3.642 1.355 14.153 1.00 0.00 C ATOM 447 NH1 ARG A 33 -4.716 1.782 13.503 1.00 0.00 N ATOM 448 NH2 ARG A 33 -3.051 2.146 15.040 1.00 0.00 N ATOM 0 H ARG A 33 -3.755 -1.981 10.936 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.249 -3.808 12.962 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.961 -1.758 11.528 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.606 -2.715 12.847 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.778 -0.491 13.587 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.968 -1.817 14.398 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.064 -1.626 12.800 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.873 -0.294 11.999 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.332 -0.157 14.435 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.173 1.177 12.821 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.085 2.715 13.685 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.225 1.821 15.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.423 3.079 15.220 1.00 0.00 H new ATOM 462 N VAL A 34 -5.686 -4.577 10.131 1.00 0.00 N ATOM 463 CA VAL A 34 -6.425 -5.617 9.426 1.00 0.00 C ATOM 464 C VAL A 34 -5.703 -6.957 9.508 1.00 0.00 C ATOM 465 O VAL A 34 -6.304 -8.012 9.308 1.00 0.00 O ATOM 466 CB VAL A 34 -6.636 -5.250 7.945 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.113 -3.812 7.813 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.355 -5.469 7.154 1.00 0.00 C ATOM 0 H VAL A 34 -5.300 -3.851 9.527 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.396 -5.701 9.914 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.407 -5.902 7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.256 -3.571 6.760 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.057 -3.692 8.344 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.368 -3.141 8.240 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.522 -5.205 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.563 -4.843 7.564 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.061 -6.516 7.220 1.00 0.00 H new ATOM 478 N HIS A 35 -4.408 -6.907 9.805 1.00 0.00 N ATOM 479 CA HIS A 35 -3.602 -8.118 9.916 1.00 0.00 C ATOM 480 C HIS A 35 -3.509 -8.578 11.367 1.00 0.00 C ATOM 481 O HIS A 35 -3.880 -9.705 11.698 1.00 0.00 O ATOM 482 CB HIS A 35 -2.200 -7.876 9.354 1.00 0.00 C ATOM 483 CG HIS A 35 -2.198 -7.390 7.938 1.00 0.00 C ATOM 484 ND1 HIS A 35 -3.026 -7.907 6.963 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.463 -6.428 7.333 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.800 -7.284 5.821 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.856 -6.381 6.018 1.00 0.00 N ATOM 0 H HIS A 35 -3.895 -6.042 9.973 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.088 -8.902 9.336 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.687 -7.146 9.981 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.629 -8.803 9.412 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.706 -8.654 7.103 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.708 -5.812 7.798 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.302 -7.479 4.885 1.00 0.00 H new ATOM 495 N THR A 36 -3.011 -7.699 12.231 1.00 0.00 N ATOM 496 CA THR A 36 -2.867 -8.015 13.646 1.00 0.00 C ATOM 497 C THR A 36 -4.047 -8.839 14.148 1.00 0.00 C ATOM 498 O THR A 36 -3.914 -9.621 15.089 1.00 0.00 O ATOM 499 CB THR A 36 -2.749 -6.738 14.499 1.00 0.00 C ATOM 500 OG1 THR A 36 -2.212 -7.056 15.787 1.00 0.00 O ATOM 501 CG2 THR A 36 -4.105 -6.067 14.660 1.00 0.00 C ATOM 0 H THR A 36 -2.700 -6.762 11.975 1.00 0.00 H new ATOM 0 HA THR A 36 -1.951 -8.597 13.747 1.00 0.00 H new ATOM 0 HB THR A 36 -2.078 -6.047 13.988 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.139 -6.238 16.322 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.996 -5.168 15.266 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.497 -5.798 13.679 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.795 -6.754 15.151 1.00 0.00 H new ATOM 509 N GLN A 37 -5.201 -8.659 13.513 1.00 0.00 N ATOM 510 CA GLN A 37 -6.405 -9.387 13.897 1.00 0.00 C ATOM 511 C GLN A 37 -6.289 -10.863 13.530 1.00 0.00 C ATOM 512 O GLN A 37 -6.816 -11.301 12.508 1.00 0.00 O ATOM 513 CB GLN A 37 -7.633 -8.777 13.220 1.00 0.00 C ATOM 514 CG GLN A 37 -8.952 -9.244 13.815 1.00 0.00 C ATOM 515 CD GLN A 37 -10.131 -8.417 13.343 1.00 0.00 C ATOM 516 OE1 GLN A 37 -10.176 -7.977 12.194 1.00 0.00 O ATOM 517 NE2 GLN A 37 -11.095 -8.199 14.231 1.00 0.00 N ATOM 0 H GLN A 37 -5.328 -8.016 12.731 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.518 -9.308 14.978 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.576 -7.691 13.293 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.614 -9.027 12.159 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -9.116 -10.288 13.550 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -8.892 -9.197 14.902 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -11.017 -8.583 15.173 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -11.913 -7.648 13.971 1.00 0.00 H new ATOM 526 N GLU A 38 -5.595 -11.624 14.371 1.00 0.00 N ATOM 527 CA GLU A 38 -5.409 -13.051 14.133 1.00 0.00 C ATOM 528 C GLU A 38 -6.735 -13.798 14.241 1.00 0.00 C ATOM 529 O GLU A 38 -7.552 -13.514 15.118 1.00 0.00 O ATOM 530 CB GLU A 38 -4.402 -13.630 15.130 1.00 0.00 C ATOM 531 CG GLU A 38 -3.963 -15.045 14.797 1.00 0.00 C ATOM 532 CD GLU A 38 -2.586 -15.372 15.344 1.00 0.00 C ATOM 533 OE1 GLU A 38 -2.456 -15.518 16.577 1.00 0.00 O ATOM 534 OE2 GLU A 38 -1.639 -15.482 14.537 1.00 0.00 O ATOM 0 H GLU A 38 -5.153 -11.277 15.222 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.022 -13.177 13.122 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.524 -12.985 15.164 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.843 -13.620 16.127 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.688 -15.751 15.202 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.961 -15.176 13.715 1.00 0.00 H new ATOM 541 N THR A 39 -6.944 -14.755 13.342 1.00 0.00 N ATOM 542 CA THR A 39 -8.171 -15.542 13.334 1.00 0.00 C ATOM 543 C THR A 39 -7.880 -17.016 13.590 1.00 0.00 C ATOM 544 O THR A 39 -7.117 -17.646 12.856 1.00 0.00 O ATOM 545 CB THR A 39 -8.919 -15.403 11.995 1.00 0.00 C ATOM 546 OG1 THR A 39 -10.103 -16.207 12.010 1.00 0.00 O ATOM 547 CG2 THR A 39 -8.030 -15.821 10.833 1.00 0.00 C ATOM 0 H THR A 39 -6.279 -15.004 12.610 1.00 0.00 H new ATOM 0 HA THR A 39 -8.800 -15.154 14.135 1.00 0.00 H new ATOM 0 HB THR A 39 -9.193 -14.356 11.864 1.00 0.00 H new ATOM 0 HG1 THR A 39 -10.574 -16.112 11.156 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.580 -15.714 9.898 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.143 -15.188 10.807 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.729 -16.861 10.961 1.00 0.00 H new ATOM 555 N LEU A 40 -8.491 -17.562 14.636 1.00 0.00 N ATOM 556 CA LEU A 40 -8.298 -18.964 14.988 1.00 0.00 C ATOM 557 C LEU A 40 -8.505 -19.865 13.775 1.00 0.00 C ATOM 558 O LEU A 40 -9.637 -20.198 13.423 1.00 0.00 O ATOM 559 CB LEU A 40 -9.261 -19.367 16.107 1.00 0.00 C ATOM 560 CG LEU A 40 -8.772 -20.466 17.050 1.00 0.00 C ATOM 561 CD1 LEU A 40 -9.602 -20.483 18.325 1.00 0.00 C ATOM 562 CD2 LEU A 40 -8.823 -21.822 16.361 1.00 0.00 C ATOM 0 H LEU A 40 -9.124 -17.055 15.255 1.00 0.00 H new ATOM 0 HA LEU A 40 -7.273 -19.087 15.337 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -9.488 -18.481 16.700 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.196 -19.695 15.653 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.736 -20.255 17.317 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.240 -21.272 18.984 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.515 -19.520 18.829 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.647 -20.669 18.077 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.471 -22.592 17.047 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.849 -22.041 16.064 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.186 -21.805 15.477 1.00 0.00 H new ATOM 574 N SER A 41 -7.405 -20.256 13.140 1.00 0.00 N ATOM 575 CA SER A 41 -7.466 -21.117 11.965 1.00 0.00 C ATOM 576 C SER A 41 -6.212 -21.980 11.857 1.00 0.00 C ATOM 577 O SER A 41 -5.117 -21.550 12.216 1.00 0.00 O ATOM 578 CB SER A 41 -7.629 -20.275 10.698 1.00 0.00 C ATOM 579 OG SER A 41 -7.389 -21.050 9.536 1.00 0.00 O ATOM 0 H SER A 41 -6.461 -19.990 13.420 1.00 0.00 H new ATOM 0 HA SER A 41 -8.330 -21.773 12.071 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.636 -19.860 10.660 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.938 -19.432 10.726 1.00 0.00 H new ATOM 0 HG SER A 41 -7.501 -20.489 8.740 1.00 0.00 H new ATOM 585 N GLY A 42 -6.383 -23.201 11.360 1.00 0.00 N ATOM 586 CA GLY A 42 -5.257 -24.106 11.214 1.00 0.00 C ATOM 587 C GLY A 42 -5.120 -25.055 12.389 1.00 0.00 C ATOM 588 O GLY A 42 -5.438 -24.715 13.529 1.00 0.00 O ATOM 0 H GLY A 42 -7.280 -23.580 11.056 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.375 -24.683 10.297 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -4.340 -23.526 11.110 1.00 0.00 H new ATOM 592 N PRO A 43 -4.639 -26.276 12.115 1.00 0.00 N ATOM 593 CA PRO A 43 -4.450 -27.303 13.144 1.00 0.00 C ATOM 594 C PRO A 43 -3.313 -26.962 14.101 1.00 0.00 C ATOM 595 O PRO A 43 -3.484 -26.996 15.320 1.00 0.00 O ATOM 596 CB PRO A 43 -4.111 -28.558 12.337 1.00 0.00 C ATOM 597 CG PRO A 43 -3.530 -28.044 11.064 1.00 0.00 C ATOM 598 CD PRO A 43 -4.240 -26.750 10.778 1.00 0.00 C ATOM 0 HA PRO A 43 -5.331 -27.412 13.776 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -3.401 -29.191 12.869 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.000 -29.162 12.152 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -2.456 -27.887 11.161 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -3.676 -28.757 10.252 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -3.587 -26.036 10.277 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.104 -26.900 10.131 1.00 0.00 H new ATOM 606 N SER A 44 -2.154 -26.632 13.542 1.00 0.00 N ATOM 607 CA SER A 44 -0.987 -26.288 14.346 1.00 0.00 C ATOM 608 C SER A 44 -0.430 -24.927 13.941 1.00 0.00 C ATOM 609 O SER A 44 -0.676 -24.448 12.834 1.00 0.00 O ATOM 610 CB SER A 44 0.095 -27.359 14.198 1.00 0.00 C ATOM 611 OG SER A 44 1.072 -27.242 15.218 1.00 0.00 O ATOM 0 H SER A 44 -1.997 -26.595 12.535 1.00 0.00 H new ATOM 0 HA SER A 44 -1.298 -26.238 15.389 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.361 -28.348 14.238 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.571 -27.267 13.222 1.00 0.00 H new ATOM 0 HG SER A 44 1.751 -27.939 15.102 1.00 0.00 H new ATOM 617 N SER A 45 0.322 -24.309 14.846 1.00 0.00 N ATOM 618 CA SER A 45 0.911 -23.001 14.586 1.00 0.00 C ATOM 619 C SER A 45 2.359 -23.140 14.123 1.00 0.00 C ATOM 620 O SER A 45 2.744 -22.605 13.085 1.00 0.00 O ATOM 621 CB SER A 45 0.847 -22.130 15.842 1.00 0.00 C ATOM 622 OG SER A 45 -0.455 -21.604 16.032 1.00 0.00 O ATOM 0 H SER A 45 0.538 -24.693 15.766 1.00 0.00 H new ATOM 0 HA SER A 45 0.337 -22.523 13.792 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.135 -22.720 16.712 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.564 -21.313 15.759 1.00 0.00 H new ATOM 0 HG SER A 45 -0.470 -21.053 16.842 1.00 0.00 H new ATOM 628 N GLY A 46 3.156 -23.863 14.904 1.00 0.00 N ATOM 629 CA GLY A 46 4.552 -24.059 14.559 1.00 0.00 C ATOM 630 C GLY A 46 5.447 -24.129 15.780 1.00 0.00 C ATOM 631 O GLY A 46 4.934 -24.164 16.897 1.00 0.00 O ATOM 0 H GLY A 46 2.860 -24.316 15.769 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.655 -24.979 13.984 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.882 -23.243 13.917 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 -1.599 -5.523 4.288 1.00 0.00 ZN