USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 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 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ -166:sc= -0.0106 (180deg=-0.238) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 109:sc= 0.172 USER MOD Single : A 10 THR OG1 : rot -35:sc= 0.22 USER MOD Single : A 11 ASN : amide:sc= -0.694 X(o=-0.69,f=-0.85) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 33:sc= 0.202 USER MOD Single : A 20 ASN : amide:sc= -3.27 X(o=-3.3,f=-3.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 85:sc= 1.2 USER MOD Single : A 32 LYS NZ :NH3+ 147:sc= -0.886 (180deg=-2.81!) USER MOD Single : A 38 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0133) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -1.367 -9.933 -9.462 1.00 44.42 N ATOM 2 CA GLN A 1 -2.239 -8.746 -9.556 1.00 41.13 C ATOM 3 C GLN A 1 -1.672 -7.613 -8.685 1.00 43.14 C ATOM 4 O GLN A 1 -1.379 -6.529 -9.201 1.00 24.33 O ATOM 5 CB GLN A 1 -3.692 -9.108 -9.140 1.00 20.11 C ATOM 6 CG GLN A 1 -4.348 -10.170 -10.041 1.00 71.43 C ATOM 7 CD GLN A 1 -5.753 -10.562 -9.586 1.00 43.20 C ATOM 8 OE1 GLN A 1 -6.748 -9.986 -10.028 1.00 43.42 O ATOM 9 NE2 GLN A 1 -5.855 -11.543 -8.709 1.00 24.52 N ATOM 0 H1 GLN A 1 -1.610 -10.603 -10.219 1.00 44.42 H new ATOM 0 H2 GLN A 1 -0.373 -9.643 -9.563 1.00 44.42 H new ATOM 0 H3 GLN A 1 -1.502 -10.391 -8.538 1.00 44.42 H new ATOM 0 HA GLN A 1 -2.267 -8.400 -10.589 1.00 41.13 H new ATOM 0 HB2 GLN A 1 -3.686 -9.470 -8.112 1.00 20.11 H new ATOM 0 HB3 GLN A 1 -4.301 -8.204 -9.156 1.00 20.11 H new ATOM 0 HG2 GLN A 1 -4.396 -9.791 -11.062 1.00 71.43 H new ATOM 0 HG3 GLN A 1 -3.718 -11.059 -10.061 1.00 71.43 H new ATOM 0 HE21 GLN A 1 -5.015 -12.003 -8.359 1.00 24.52 H new ATOM 0 HE22 GLN A 1 -6.774 -11.841 -8.381 1.00 24.52 H new ATOM 20 N CYS A 2 -1.509 -7.904 -7.366 1.00 52.21 N ATOM 21 CA CYS A 2 -1.053 -6.950 -6.329 1.00 33.25 C ATOM 22 C CYS A 2 -2.118 -5.874 -6.036 1.00 42.20 C ATOM 23 O CYS A 2 -2.813 -5.403 -6.946 1.00 21.21 O ATOM 24 CB CYS A 2 0.310 -6.301 -6.674 1.00 2.03 C ATOM 25 SG CYS A 2 1.706 -7.471 -6.752 1.00 73.50 S ATOM 0 H CYS A 2 -1.697 -8.833 -6.990 1.00 52.21 H new ATOM 0 HA CYS A 2 -0.906 -7.535 -5.421 1.00 33.25 H new ATOM 0 HB2 CYS A 2 0.224 -5.793 -7.635 1.00 2.03 H new ATOM 0 HB3 CYS A 2 0.534 -5.537 -5.929 1.00 2.03 H new ATOM 30 N TYR A 3 -2.238 -5.509 -4.745 1.00 53.21 N ATOM 31 CA TYR A 3 -3.171 -4.473 -4.272 1.00 53.34 C ATOM 32 C TYR A 3 -2.766 -3.122 -4.869 1.00 53.44 C ATOM 33 O TYR A 3 -1.716 -2.584 -4.513 1.00 1.12 O ATOM 34 CB TYR A 3 -3.134 -4.413 -2.728 1.00 45.21 C ATOM 35 CG TYR A 3 -4.280 -3.635 -2.029 1.00 3.11 C ATOM 36 CD1 TYR A 3 -5.567 -4.180 -1.935 1.00 61.22 C ATOM 37 CD2 TYR A 3 -4.078 -2.378 -1.448 1.00 31.44 C ATOM 38 CE1 TYR A 3 -6.591 -3.506 -1.301 1.00 14.02 C ATOM 39 CE2 TYR A 3 -5.106 -1.703 -0.813 1.00 40.43 C ATOM 40 CZ TYR A 3 -6.358 -2.269 -0.745 1.00 35.55 C ATOM 41 OH TYR A 3 -7.386 -1.598 -0.114 1.00 21.51 O ATOM 0 H TYR A 3 -1.686 -5.929 -3.997 1.00 53.21 H new ATOM 0 HA TYR A 3 -4.186 -4.712 -4.589 1.00 53.34 H new ATOM 0 HB2 TYR A 3 -3.137 -5.435 -2.348 1.00 45.21 H new ATOM 0 HB3 TYR A 3 -2.187 -3.964 -2.428 1.00 45.21 H new ATOM 0 HD1 TYR A 3 -5.762 -5.150 -2.369 1.00 61.22 H new ATOM 0 HD2 TYR A 3 -3.099 -1.925 -1.496 1.00 31.44 H new ATOM 0 HE1 TYR A 3 -7.574 -3.949 -1.241 1.00 14.02 H new ATOM 0 HE2 TYR A 3 -4.926 -0.734 -0.372 1.00 40.43 H new ATOM 0 HH TYR A 3 -7.057 -0.740 0.225 1.00 21.51 H new ATOM 51 N THR A 4 -3.572 -2.617 -5.805 1.00 42.21 N ATOM 52 CA THR A 4 -3.299 -1.363 -6.503 1.00 73.10 C ATOM 53 C THR A 4 -3.972 -0.195 -5.763 1.00 15.24 C ATOM 54 O THR A 4 -5.192 -0.179 -5.572 1.00 41.43 O ATOM 55 CB THR A 4 -3.795 -1.440 -7.983 1.00 3.42 C ATOM 56 OG1 THR A 4 -3.311 -2.656 -8.581 1.00 15.45 O ATOM 57 CG2 THR A 4 -3.315 -0.234 -8.815 1.00 63.42 C ATOM 0 H THR A 4 -4.437 -3.070 -6.100 1.00 42.21 H new ATOM 0 HA THR A 4 -2.222 -1.194 -6.517 1.00 73.10 H new ATOM 0 HB THR A 4 -4.885 -1.425 -7.974 1.00 3.42 H new ATOM 0 HG1 THR A 4 -3.621 -2.710 -9.509 1.00 15.45 H new ATOM 0 HG21 THR A 4 -3.682 -0.328 -9.837 1.00 63.42 H new ATOM 0 HG22 THR A 4 -3.698 0.687 -8.375 1.00 63.42 H new ATOM 0 HG23 THR A 4 -2.225 -0.207 -8.822 1.00 63.42 H new ATOM 65 N PHE A 5 -3.151 0.751 -5.309 1.00 3.41 N ATOM 66 CA PHE A 5 -3.601 1.986 -4.657 1.00 62.21 C ATOM 67 C PHE A 5 -2.702 3.116 -5.130 1.00 4.33 C ATOM 68 O PHE A 5 -1.484 2.967 -5.158 1.00 53.04 O ATOM 69 CB PHE A 5 -3.581 1.841 -3.101 1.00 12.02 C ATOM 70 CG PHE A 5 -2.286 1.260 -2.498 1.00 41.32 C ATOM 71 CD1 PHE A 5 -1.964 -0.078 -2.683 1.00 41.24 C ATOM 72 CD2 PHE A 5 -1.410 2.034 -1.744 1.00 61.31 C ATOM 73 CE1 PHE A 5 -0.828 -0.631 -2.142 1.00 3.21 C ATOM 74 CE2 PHE A 5 -0.265 1.476 -1.191 1.00 12.35 C ATOM 75 CZ PHE A 5 0.023 0.138 -1.400 1.00 64.30 C ATOM 0 H PHE A 5 -2.136 0.682 -5.384 1.00 3.41 H new ATOM 0 HA PHE A 5 -4.634 2.202 -4.929 1.00 62.21 H new ATOM 0 HB2 PHE A 5 -3.756 2.823 -2.661 1.00 12.02 H new ATOM 0 HB3 PHE A 5 -4.415 1.206 -2.803 1.00 12.02 H new ATOM 0 HD1 PHE A 5 -2.624 -0.701 -3.268 1.00 41.24 H new ATOM 0 HD2 PHE A 5 -1.623 3.081 -1.587 1.00 61.31 H new ATOM 0 HE1 PHE A 5 -0.608 -1.676 -2.304 1.00 3.21 H new ATOM 0 HE2 PHE A 5 0.401 2.086 -0.598 1.00 12.35 H new ATOM 0 HZ PHE A 5 0.917 -0.296 -0.978 1.00 64.30 H new ATOM 85 N ARG A 6 -3.302 4.253 -5.485 1.00 54.12 N ATOM 86 CA ARG A 6 -2.571 5.404 -6.014 1.00 24.25 C ATOM 87 C ARG A 6 -2.691 6.575 -5.055 1.00 40.02 C ATOM 88 O ARG A 6 -3.791 6.903 -4.598 1.00 61.43 O ATOM 89 CB ARG A 6 -3.080 5.814 -7.427 1.00 22.43 C ATOM 90 CG ARG A 6 -2.292 7.005 -8.036 1.00 3.03 C ATOM 91 CD ARG A 6 -2.715 7.384 -9.459 1.00 22.44 C ATOM 92 NE ARG A 6 -1.951 8.546 -9.944 1.00 54.21 N ATOM 93 CZ ARG A 6 -2.133 9.162 -11.116 1.00 52.30 C ATOM 94 NH1 ARG A 6 -3.065 8.761 -11.978 1.00 73.12 N ATOM 95 NH2 ARG A 6 -1.367 10.182 -11.429 1.00 51.03 N ATOM 0 H ARG A 6 -4.309 4.401 -5.414 1.00 54.12 H new ATOM 0 HA ARG A 6 -1.524 5.118 -6.113 1.00 24.25 H new ATOM 0 HB2 ARG A 6 -3.006 4.957 -8.096 1.00 22.43 H new ATOM 0 HB3 ARG A 6 -4.135 6.079 -7.364 1.00 22.43 H new ATOM 0 HG2 ARG A 6 -2.415 7.874 -7.390 1.00 3.03 H new ATOM 0 HG3 ARG A 6 -1.230 6.758 -8.039 1.00 3.03 H new ATOM 0 HD2 ARG A 6 -2.559 6.537 -10.127 1.00 22.44 H new ATOM 0 HD3 ARG A 6 -3.781 7.612 -9.477 1.00 22.44 H new ATOM 0 HE ARG A 6 -1.221 8.912 -9.333 1.00 54.21 H new ATOM 0 HH11 ARG A 6 -3.662 7.965 -11.751 1.00 73.12 H new ATOM 0 HH12 ARG A 6 -3.183 9.249 -12.866 1.00 73.12 H new ATOM 0 HH21 ARG A 6 -0.644 10.495 -10.781 1.00 51.03 H new ATOM 0 HH22 ARG A 6 -1.495 10.661 -12.320 1.00 51.03 H new ATOM 109 N SER A 7 -1.548 7.187 -4.760 1.00 62.41 N ATOM 110 CA SER A 7 -1.469 8.395 -3.952 1.00 71.50 C ATOM 111 C SER A 7 -1.740 9.642 -4.810 1.00 13.32 C ATOM 112 O SER A 7 -1.402 9.686 -5.993 1.00 5.45 O ATOM 113 CB SER A 7 -0.077 8.494 -3.302 1.00 12.22 C ATOM 114 OG SER A 7 0.077 9.719 -2.616 1.00 44.20 O ATOM 0 H SER A 7 -0.640 6.852 -5.081 1.00 62.41 H new ATOM 0 HA SER A 7 -2.229 8.344 -3.172 1.00 71.50 H new ATOM 0 HB2 SER A 7 0.064 7.665 -2.609 1.00 12.22 H new ATOM 0 HB3 SER A 7 0.693 8.403 -4.068 1.00 12.22 H new ATOM 0 HG SER A 7 0.076 9.555 -1.650 1.00 44.20 H new ATOM 120 N GLU A 8 -2.375 10.633 -4.188 1.00 43.21 N ATOM 121 CA GLU A 8 -2.517 11.989 -4.734 1.00 42.11 C ATOM 122 C GLU A 8 -1.495 12.930 -4.045 1.00 14.12 C ATOM 123 O GLU A 8 -1.249 14.048 -4.503 1.00 65.43 O ATOM 124 CB GLU A 8 -3.968 12.476 -4.512 1.00 44.34 C ATOM 125 CG GLU A 8 -4.331 13.778 -5.247 1.00 4.04 C ATOM 126 CD GLU A 8 -5.723 14.290 -4.868 1.00 32.31 C ATOM 127 OE1 GLU A 8 -6.727 13.843 -5.470 1.00 35.11 O ATOM 128 OE2 GLU A 8 -5.819 15.137 -3.954 1.00 32.53 O ATOM 0 H GLU A 8 -2.814 10.519 -3.275 1.00 43.21 H new ATOM 0 HA GLU A 8 -2.313 11.991 -5.805 1.00 42.11 H new ATOM 0 HB2 GLU A 8 -4.653 11.691 -4.833 1.00 44.34 H new ATOM 0 HB3 GLU A 8 -4.128 12.622 -3.444 1.00 44.34 H new ATOM 0 HG2 GLU A 8 -3.589 14.542 -5.015 1.00 4.04 H new ATOM 0 HG3 GLU A 8 -4.289 13.609 -6.323 1.00 4.04 H new ATOM 135 N CYS A 9 -0.891 12.440 -2.944 1.00 41.12 N ATOM 136 CA CYS A 9 0.082 13.200 -2.136 1.00 34.21 C ATOM 137 C CYS A 9 1.466 13.249 -2.820 1.00 12.02 C ATOM 138 O CYS A 9 2.179 14.246 -2.713 1.00 43.22 O ATOM 139 CB CYS A 9 0.189 12.570 -0.731 1.00 61.42 C ATOM 140 SG CYS A 9 -1.391 12.472 0.162 1.00 72.43 S ATOM 0 H CYS A 9 -1.066 11.500 -2.589 1.00 41.12 H new ATOM 0 HA CYS A 9 -0.271 14.227 -2.044 1.00 34.21 H new ATOM 0 HB2 CYS A 9 0.603 11.566 -0.825 1.00 61.42 H new ATOM 0 HB3 CYS A 9 0.894 13.151 -0.137 1.00 61.42 H new ATOM 145 N THR A 10 1.821 12.174 -3.532 1.00 32.25 N ATOM 146 CA THR A 10 3.088 12.069 -4.279 1.00 30.52 C ATOM 147 C THR A 10 2.776 11.831 -5.767 1.00 13.32 C ATOM 148 O THR A 10 3.679 11.879 -6.610 1.00 71.11 O ATOM 149 CB THR A 10 3.991 10.907 -3.716 1.00 42.03 C ATOM 150 OG1 THR A 10 5.253 10.865 -4.394 1.00 30.11 O ATOM 151 CG2 THR A 10 3.329 9.531 -3.843 1.00 4.32 C ATOM 0 H THR A 10 1.235 11.343 -3.609 1.00 32.25 H new ATOM 0 HA THR A 10 3.642 13.000 -4.162 1.00 30.52 H new ATOM 0 HB THR A 10 4.135 11.127 -2.658 1.00 42.03 H new ATOM 0 HG1 THR A 10 5.128 11.115 -5.333 1.00 30.11 H new ATOM 0 HG21 THR A 10 3.995 8.768 -3.440 1.00 4.32 H new ATOM 0 HG22 THR A 10 2.392 9.525 -3.286 1.00 4.32 H new ATOM 0 HG23 THR A 10 3.128 9.319 -4.893 1.00 4.32 H new ATOM 159 N ASN A 11 1.480 11.513 -6.050 1.00 31.23 N ATOM 160 CA ASN A 11 0.932 11.264 -7.408 1.00 65.34 C ATOM 161 C ASN A 11 1.323 9.863 -7.958 1.00 61.32 C ATOM 162 O ASN A 11 0.711 9.376 -8.918 1.00 41.33 O ATOM 163 CB ASN A 11 1.302 12.413 -8.388 1.00 62.12 C ATOM 164 CG ASN A 11 0.715 12.266 -9.804 1.00 51.32 C ATOM 165 OD1 ASN A 11 1.335 11.698 -10.700 1.00 64.10 O ATOM 166 ND2 ASN A 11 -0.489 12.766 -10.016 1.00 23.22 N ATOM 0 H ASN A 11 0.774 11.422 -5.319 1.00 31.23 H new ATOM 0 HA ASN A 11 -0.154 11.257 -7.320 1.00 65.34 H new ATOM 0 HB2 ASN A 11 0.961 13.357 -7.964 1.00 62.12 H new ATOM 0 HB3 ASN A 11 2.388 12.472 -8.464 1.00 62.12 H new ATOM 0 HD21 ASN A 11 -0.920 12.684 -10.937 1.00 23.22 H new ATOM 0 HD22 ASN A 11 -0.987 13.234 -9.259 1.00 23.22 H new ATOM 173 N LYS A 12 2.310 9.206 -7.310 1.00 74.40 N ATOM 174 CA LYS A 12 2.779 7.853 -7.659 1.00 61.50 C ATOM 175 C LYS A 12 1.753 6.794 -7.234 1.00 65.30 C ATOM 176 O LYS A 12 1.114 6.920 -6.181 1.00 21.21 O ATOM 177 CB LYS A 12 4.159 7.563 -6.983 1.00 50.30 C ATOM 178 CG LYS A 12 5.402 7.948 -7.816 1.00 32.35 C ATOM 179 CD LYS A 12 5.520 9.458 -8.166 1.00 53.13 C ATOM 180 CE LYS A 12 6.801 9.759 -8.975 1.00 74.14 C ATOM 181 NZ LYS A 12 6.888 11.169 -9.439 1.00 21.22 N ATOM 0 H LYS A 12 2.809 9.610 -6.518 1.00 74.40 H new ATOM 0 HA LYS A 12 2.898 7.804 -8.741 1.00 61.50 H new ATOM 0 HB2 LYS A 12 4.199 8.099 -6.034 1.00 50.30 H new ATOM 0 HB3 LYS A 12 4.214 6.499 -6.751 1.00 50.30 H new ATOM 0 HG2 LYS A 12 6.295 7.647 -7.268 1.00 32.35 H new ATOM 0 HG3 LYS A 12 5.390 7.376 -8.744 1.00 32.35 H new ATOM 0 HD2 LYS A 12 4.646 9.768 -8.739 1.00 53.13 H new ATOM 0 HD3 LYS A 12 5.523 10.045 -7.248 1.00 53.13 H new ATOM 0 HE2 LYS A 12 7.672 9.532 -8.360 1.00 74.14 H new ATOM 0 HE3 LYS A 12 6.840 9.097 -9.840 1.00 74.14 H new ATOM 0 HZ1 LYS A 12 7.769 11.305 -9.974 1.00 21.22 H new ATOM 0 HZ2 LYS A 12 6.075 11.384 -10.051 1.00 21.22 H new ATOM 0 HZ3 LYS A 12 6.881 11.806 -8.617 1.00 21.22 H new ATOM 195 N GLU A 13 1.605 5.761 -8.072 1.00 3.05 N ATOM 196 CA GLU A 13 0.796 4.570 -7.754 1.00 70.32 C ATOM 197 C GLU A 13 1.678 3.498 -7.104 1.00 54.42 C ATOM 198 O GLU A 13 2.905 3.513 -7.272 1.00 44.00 O ATOM 199 CB GLU A 13 0.035 4.043 -9.011 1.00 13.32 C ATOM 200 CG GLU A 13 0.866 3.783 -10.300 1.00 11.44 C ATOM 201 CD GLU A 13 1.733 2.508 -10.269 1.00 2.35 C ATOM 202 OE1 GLU A 13 1.167 1.396 -10.353 1.00 43.44 O ATOM 203 OE2 GLU A 13 2.981 2.609 -10.186 1.00 21.21 O ATOM 0 H GLU A 13 2.042 5.724 -8.993 1.00 3.05 H new ATOM 0 HA GLU A 13 0.027 4.847 -7.033 1.00 70.32 H new ATOM 0 HB2 GLU A 13 -0.461 3.112 -8.737 1.00 13.32 H new ATOM 0 HB3 GLU A 13 -0.748 4.761 -9.255 1.00 13.32 H new ATOM 0 HG2 GLU A 13 0.184 3.720 -11.148 1.00 11.44 H new ATOM 0 HG3 GLU A 13 1.514 4.641 -10.476 1.00 11.44 H new ATOM 210 N PHE A 14 1.062 2.601 -6.329 1.00 1.35 N ATOM 211 CA PHE A 14 1.764 1.552 -5.579 1.00 61.42 C ATOM 212 C PHE A 14 1.003 0.226 -5.736 1.00 13.13 C ATOM 213 O PHE A 14 -0.231 0.214 -5.729 1.00 23.24 O ATOM 214 CB PHE A 14 1.862 1.932 -4.077 1.00 62.14 C ATOM 215 CG PHE A 14 2.516 3.285 -3.792 1.00 43.32 C ATOM 216 CD1 PHE A 14 3.906 3.444 -3.864 1.00 51.00 C ATOM 217 CD2 PHE A 14 1.746 4.401 -3.427 1.00 34.53 C ATOM 218 CE1 PHE A 14 4.493 4.669 -3.599 1.00 10.35 C ATOM 219 CE2 PHE A 14 2.342 5.620 -3.159 1.00 54.22 C ATOM 220 CZ PHE A 14 3.716 5.753 -3.238 1.00 14.13 C ATOM 0 H PHE A 14 0.050 2.581 -6.202 1.00 1.35 H new ATOM 0 HA PHE A 14 2.775 1.445 -5.973 1.00 61.42 H new ATOM 0 HB2 PHE A 14 0.858 1.934 -3.652 1.00 62.14 H new ATOM 0 HB3 PHE A 14 2.426 1.157 -3.558 1.00 62.14 H new ATOM 0 HD1 PHE A 14 4.527 2.601 -4.129 1.00 51.00 H new ATOM 0 HD2 PHE A 14 0.673 4.306 -3.354 1.00 34.53 H new ATOM 0 HE1 PHE A 14 5.565 4.778 -3.675 1.00 10.35 H new ATOM 0 HE2 PHE A 14 1.733 6.470 -2.888 1.00 54.22 H new ATOM 0 HZ PHE A 14 4.181 6.703 -3.018 1.00 14.13 H new ATOM 230 N THR A 15 1.739 -0.880 -5.893 1.00 4.15 N ATOM 231 CA THR A 15 1.168 -2.233 -5.972 1.00 14.35 C ATOM 232 C THR A 15 1.962 -3.164 -5.045 1.00 72.20 C ATOM 233 O THR A 15 3.191 -3.239 -5.155 1.00 43.14 O ATOM 234 CB THR A 15 1.202 -2.787 -7.438 1.00 65.14 C ATOM 235 OG1 THR A 15 2.538 -2.691 -7.962 1.00 33.54 O ATOM 236 CG2 THR A 15 0.228 -2.048 -8.381 1.00 42.00 C ATOM 0 H THR A 15 2.756 -0.863 -5.970 1.00 4.15 H new ATOM 0 HA THR A 15 0.125 -2.188 -5.660 1.00 14.35 H new ATOM 0 HB THR A 15 0.882 -3.828 -7.392 1.00 65.14 H new ATOM 0 HG1 THR A 15 3.184 -2.817 -7.236 1.00 33.54 H new ATOM 0 HG21 THR A 15 0.296 -2.475 -9.382 1.00 42.00 H new ATOM 0 HG22 THR A 15 -0.791 -2.156 -8.009 1.00 42.00 H new ATOM 0 HG23 THR A 15 0.490 -0.991 -8.419 1.00 42.00 H new ATOM 244 N VAL A 16 1.269 -3.868 -4.124 1.00 70.21 N ATOM 245 CA VAL A 16 1.924 -4.805 -3.182 1.00 3.35 C ATOM 246 C VAL A 16 1.167 -6.158 -3.124 1.00 32.52 C ATOM 247 O VAL A 16 -0.037 -6.213 -2.849 1.00 14.41 O ATOM 248 CB VAL A 16 2.081 -4.167 -1.740 1.00 4.32 C ATOM 249 CG1 VAL A 16 0.721 -3.795 -1.094 1.00 30.51 C ATOM 250 CG2 VAL A 16 2.924 -5.074 -0.801 1.00 51.02 C ATOM 0 H VAL A 16 0.257 -3.806 -4.012 1.00 70.21 H new ATOM 0 HA VAL A 16 2.928 -5.002 -3.558 1.00 3.35 H new ATOM 0 HB VAL A 16 2.624 -3.232 -1.879 1.00 4.32 H new ATOM 0 HG11 VAL A 16 0.893 -3.363 -0.108 1.00 30.51 H new ATOM 0 HG12 VAL A 16 0.205 -3.070 -1.724 1.00 30.51 H new ATOM 0 HG13 VAL A 16 0.108 -4.691 -0.996 1.00 30.51 H new ATOM 0 HG21 VAL A 16 3.010 -4.604 0.178 1.00 51.02 H new ATOM 0 HG22 VAL A 16 2.436 -6.043 -0.697 1.00 51.02 H new ATOM 0 HG23 VAL A 16 3.918 -5.213 -1.225 1.00 51.02 H new ATOM 260 N CYS A 17 1.883 -7.237 -3.464 1.00 11.23 N ATOM 261 CA CYS A 17 1.415 -8.624 -3.298 1.00 53.32 C ATOM 262 C CYS A 17 2.006 -9.194 -2.009 1.00 64.44 C ATOM 263 O CYS A 17 3.211 -9.060 -1.763 1.00 41.41 O ATOM 264 CB CYS A 17 1.842 -9.509 -4.490 1.00 45.02 C ATOM 265 SG CYS A 17 0.929 -9.202 -6.031 1.00 61.13 S ATOM 0 H CYS A 17 2.817 -7.173 -3.868 1.00 11.23 H new ATOM 0 HA CYS A 17 0.326 -8.619 -3.253 1.00 53.32 H new ATOM 0 HB2 CYS A 17 2.905 -9.355 -4.677 1.00 45.02 H new ATOM 0 HB3 CYS A 17 1.716 -10.555 -4.211 1.00 45.02 H new ATOM 270 N ARG A 18 1.148 -9.809 -1.188 1.00 21.44 N ATOM 271 CA ARG A 18 1.548 -10.530 0.035 1.00 25.31 C ATOM 272 C ARG A 18 0.743 -11.842 0.122 1.00 10.12 C ATOM 273 O ARG A 18 -0.338 -11.936 -0.481 1.00 53.32 O ATOM 274 CB ARG A 18 1.315 -9.651 1.303 1.00 61.35 C ATOM 275 CG ARG A 18 2.262 -8.434 1.451 1.00 73.43 C ATOM 276 CD ARG A 18 3.730 -8.849 1.671 1.00 34.41 C ATOM 277 NE ARG A 18 4.618 -7.696 1.898 1.00 50.23 N ATOM 278 CZ ARG A 18 5.949 -7.777 2.073 1.00 31.22 C ATOM 279 NH1 ARG A 18 6.576 -8.956 2.062 1.00 42.32 N ATOM 280 NH2 ARG A 18 6.645 -6.678 2.285 1.00 32.40 N ATOM 0 H ARG A 18 0.141 -9.823 -1.353 1.00 21.44 H new ATOM 0 HA ARG A 18 2.613 -10.757 -0.010 1.00 25.31 H new ATOM 0 HB2 ARG A 18 0.287 -9.290 1.290 1.00 61.35 H new ATOM 0 HB3 ARG A 18 1.421 -10.282 2.186 1.00 61.35 H new ATOM 0 HG2 ARG A 18 2.194 -7.814 0.557 1.00 73.43 H new ATOM 0 HG3 ARG A 18 1.932 -7.821 2.290 1.00 73.43 H new ATOM 0 HD2 ARG A 18 3.789 -9.522 2.526 1.00 34.41 H new ATOM 0 HD3 ARG A 18 4.080 -9.407 0.802 1.00 34.41 H new ATOM 0 HE ARG A 18 4.193 -6.769 1.924 1.00 50.23 H new ATOM 0 HH11 ARG A 18 6.045 -9.815 1.919 1.00 42.32 H new ATOM 0 HH12 ARG A 18 7.586 -8.998 2.196 1.00 42.32 H new ATOM 0 HH21 ARG A 18 6.174 -5.774 2.315 1.00 32.40 H new ATOM 0 HH22 ARG A 18 7.655 -6.732 2.419 1.00 32.40 H new ATOM 294 N PRO A 19 1.248 -12.887 0.867 1.00 21.42 N ATOM 295 CA PRO A 19 0.574 -14.220 0.949 1.00 31.40 C ATOM 296 C PRO A 19 -0.767 -14.192 1.720 1.00 10.13 C ATOM 297 O PRO A 19 -1.539 -15.155 1.648 1.00 73.33 O ATOM 298 CB PRO A 19 1.622 -15.094 1.692 1.00 42.03 C ATOM 299 CG PRO A 19 2.394 -14.119 2.530 1.00 53.24 C ATOM 300 CD PRO A 19 2.516 -12.878 1.672 1.00 44.43 C ATOM 0 HA PRO A 19 0.298 -14.591 -0.038 1.00 31.40 H new ATOM 0 HB2 PRO A 19 1.141 -15.854 2.308 1.00 42.03 H new ATOM 0 HB3 PRO A 19 2.272 -15.617 0.991 1.00 42.03 H new ATOM 0 HG2 PRO A 19 1.875 -13.904 3.464 1.00 53.24 H new ATOM 0 HG3 PRO A 19 3.375 -14.515 2.794 1.00 53.24 H new ATOM 0 HD2 PRO A 19 2.601 -11.976 2.279 1.00 44.43 H new ATOM 0 HD3 PRO A 19 3.398 -12.916 1.033 1.00 44.43 H new ATOM 308 N ASN A 20 -1.021 -13.094 2.456 1.00 12.34 N ATOM 309 CA ASN A 20 -2.225 -12.944 3.303 1.00 30.13 C ATOM 310 C ASN A 20 -2.659 -11.452 3.370 1.00 22.52 C ATOM 311 O ASN A 20 -1.794 -10.552 3.327 1.00 14.00 O ATOM 312 CB ASN A 20 -1.947 -13.527 4.718 1.00 62.22 C ATOM 313 CG ASN A 20 -0.859 -12.766 5.481 1.00 61.13 C ATOM 314 OD1 ASN A 20 0.331 -12.990 5.274 1.00 1.20 O ATOM 315 ND2 ASN A 20 -1.254 -11.886 6.388 1.00 24.33 N ATOM 0 H ASN A 20 -0.400 -12.285 2.482 1.00 12.34 H new ATOM 0 HA ASN A 20 -3.051 -13.503 2.863 1.00 30.13 H new ATOM 0 HB2 ASN A 20 -2.869 -13.509 5.299 1.00 62.22 H new ATOM 0 HB3 ASN A 20 -1.651 -14.572 4.622 1.00 62.22 H new ATOM 0 HD21 ASN A 20 -0.563 -11.374 6.936 1.00 24.33 H new ATOM 0 HD22 ASN A 20 -2.249 -11.720 6.538 1.00 24.33 H new ATOM 322 N PRO A 21 -4.012 -11.169 3.464 1.00 71.52 N ATOM 323 CA PRO A 21 -4.563 -9.781 3.445 1.00 5.21 C ATOM 324 C PRO A 21 -4.047 -8.907 4.592 1.00 62.54 C ATOM 325 O PRO A 21 -3.878 -7.708 4.416 1.00 31.51 O ATOM 326 CB PRO A 21 -6.108 -9.981 3.533 1.00 60.51 C ATOM 327 CG PRO A 21 -6.332 -11.407 3.111 1.00 41.25 C ATOM 328 CD PRO A 21 -5.108 -12.172 3.574 1.00 41.22 C ATOM 0 HA PRO A 21 -4.251 -9.247 2.548 1.00 5.21 H new ATOM 0 HB2 PRO A 21 -6.473 -9.805 4.545 1.00 60.51 H new ATOM 0 HB3 PRO A 21 -6.635 -9.287 2.879 1.00 60.51 H new ATOM 0 HG2 PRO A 21 -7.239 -11.810 3.562 1.00 41.25 H new ATOM 0 HG3 PRO A 21 -6.453 -11.480 2.030 1.00 41.25 H new ATOM 0 HD2 PRO A 21 -5.222 -12.532 4.597 1.00 41.22 H new ATOM 0 HD3 PRO A 21 -4.919 -13.044 2.948 1.00 41.22 H new ATOM 336 N GLU A 22 -3.771 -9.537 5.746 1.00 41.45 N ATOM 337 CA GLU A 22 -3.345 -8.839 6.980 1.00 73.33 C ATOM 338 C GLU A 22 -2.036 -8.084 6.741 1.00 11.40 C ATOM 339 O GLU A 22 -1.851 -6.964 7.239 1.00 71.22 O ATOM 340 CB GLU A 22 -3.169 -9.819 8.177 1.00 41.44 C ATOM 341 CG GLU A 22 -4.454 -10.566 8.622 1.00 12.31 C ATOM 342 CD GLU A 22 -5.006 -11.532 7.562 1.00 10.23 C ATOM 343 OE1 GLU A 22 -4.312 -12.521 7.238 1.00 25.52 O ATOM 344 OE2 GLU A 22 -6.087 -11.262 6.994 1.00 42.24 O ATOM 0 H GLU A 22 -3.836 -10.549 5.854 1.00 41.45 H new ATOM 0 HA GLU A 22 -4.136 -8.134 7.237 1.00 73.33 H new ATOM 0 HB2 GLU A 22 -2.413 -10.558 7.911 1.00 41.44 H new ATOM 0 HB3 GLU A 22 -2.781 -9.259 9.028 1.00 41.44 H new ATOM 0 HG2 GLU A 22 -4.242 -11.124 9.534 1.00 12.31 H new ATOM 0 HG3 GLU A 22 -5.223 -9.833 8.868 1.00 12.31 H new ATOM 351 N GLU A 23 -1.125 -8.724 5.979 1.00 45.44 N ATOM 352 CA GLU A 23 0.116 -8.093 5.546 1.00 63.42 C ATOM 353 C GLU A 23 -0.184 -6.937 4.593 1.00 61.24 C ATOM 354 O GLU A 23 0.284 -5.837 4.827 1.00 70.41 O ATOM 355 CB GLU A 23 1.062 -9.119 4.875 1.00 72.52 C ATOM 356 CG GLU A 23 1.745 -10.111 5.838 1.00 61.32 C ATOM 357 CD GLU A 23 2.612 -9.418 6.905 1.00 11.42 C ATOM 358 OE1 GLU A 23 3.599 -8.759 6.530 1.00 50.44 O ATOM 359 OE2 GLU A 23 2.317 -9.524 8.115 1.00 3.04 O ATOM 0 H GLU A 23 -1.237 -9.684 5.655 1.00 45.44 H new ATOM 0 HA GLU A 23 0.622 -7.700 6.428 1.00 63.42 H new ATOM 0 HB2 GLU A 23 0.493 -9.686 4.138 1.00 72.52 H new ATOM 0 HB3 GLU A 23 1.834 -8.575 4.331 1.00 72.52 H new ATOM 0 HG2 GLU A 23 0.982 -10.712 6.333 1.00 61.32 H new ATOM 0 HG3 GLU A 23 2.367 -10.797 5.263 1.00 61.32 H new ATOM 366 N VAL A 24 -1.018 -7.194 3.562 1.00 10.20 N ATOM 367 CA VAL A 24 -1.288 -6.225 2.476 1.00 21.30 C ATOM 368 C VAL A 24 -1.894 -4.900 3.001 1.00 33.20 C ATOM 369 O VAL A 24 -1.458 -3.833 2.603 1.00 30.30 O ATOM 370 CB VAL A 24 -2.267 -6.794 1.386 1.00 45.33 C ATOM 371 CG1 VAL A 24 -2.412 -5.800 0.222 1.00 51.14 C ATOM 372 CG2 VAL A 24 -1.845 -8.177 0.855 1.00 22.42 C ATOM 0 H VAL A 24 -1.521 -8.075 3.459 1.00 10.20 H new ATOM 0 HA VAL A 24 -0.311 -6.036 2.031 1.00 21.30 H new ATOM 0 HB VAL A 24 -3.231 -6.927 1.877 1.00 45.33 H new ATOM 0 HG11 VAL A 24 -3.093 -6.210 -0.524 1.00 51.14 H new ATOM 0 HG12 VAL A 24 -2.809 -4.856 0.597 1.00 51.14 H new ATOM 0 HG13 VAL A 24 -1.437 -5.628 -0.233 1.00 51.14 H new ATOM 0 HG21 VAL A 24 -2.562 -8.513 0.106 1.00 22.42 H new ATOM 0 HG22 VAL A 24 -0.855 -8.107 0.404 1.00 22.42 H new ATOM 0 HG23 VAL A 24 -1.819 -8.891 1.679 1.00 22.42 H new ATOM 382 N GLU A 25 -2.912 -5.002 3.870 1.00 3.00 N ATOM 383 CA GLU A 25 -3.652 -3.847 4.418 1.00 71.13 C ATOM 384 C GLU A 25 -2.724 -2.939 5.240 1.00 4.01 C ATOM 385 O GLU A 25 -2.823 -1.708 5.182 1.00 43.32 O ATOM 386 CB GLU A 25 -4.825 -4.359 5.283 1.00 31.10 C ATOM 387 CG GLU A 25 -5.853 -5.217 4.516 1.00 75.34 C ATOM 388 CD GLU A 25 -6.600 -4.445 3.415 1.00 64.25 C ATOM 389 OE1 GLU A 25 -7.627 -3.810 3.730 1.00 42.04 O ATOM 390 OE2 GLU A 25 -6.177 -4.471 2.233 1.00 41.15 O ATOM 0 H GLU A 25 -3.251 -5.899 4.218 1.00 3.00 H new ATOM 0 HA GLU A 25 -4.045 -3.252 3.594 1.00 71.13 H new ATOM 0 HB2 GLU A 25 -4.423 -4.946 6.108 1.00 31.10 H new ATOM 0 HB3 GLU A 25 -5.338 -3.503 5.721 1.00 31.10 H new ATOM 0 HG2 GLU A 25 -5.341 -6.068 4.068 1.00 75.34 H new ATOM 0 HG3 GLU A 25 -6.579 -5.618 5.223 1.00 75.34 H new ATOM 397 N LYS A 26 -1.812 -3.584 5.989 1.00 30.24 N ATOM 398 CA LYS A 26 -0.790 -2.893 6.765 1.00 52.35 C ATOM 399 C LYS A 26 0.268 -2.284 5.823 1.00 71.22 C ATOM 400 O LYS A 26 0.680 -1.155 6.024 1.00 22.14 O ATOM 401 CB LYS A 26 -0.154 -3.856 7.789 1.00 1.33 C ATOM 402 CG LYS A 26 0.936 -3.215 8.681 1.00 53.21 C ATOM 403 CD LYS A 26 1.559 -4.244 9.649 1.00 53.24 C ATOM 404 CE LYS A 26 2.759 -3.691 10.428 1.00 23.23 C ATOM 405 NZ LYS A 26 3.457 -4.757 11.201 1.00 44.45 N ATOM 0 H LYS A 26 -1.770 -4.600 6.067 1.00 30.24 H new ATOM 0 HA LYS A 26 -1.251 -2.077 7.322 1.00 52.35 H new ATOM 0 HB2 LYS A 26 -0.940 -4.257 8.429 1.00 1.33 H new ATOM 0 HB3 LYS A 26 0.282 -4.699 7.254 1.00 1.33 H new ATOM 0 HG2 LYS A 26 1.717 -2.788 8.052 1.00 53.21 H new ATOM 0 HG3 LYS A 26 0.503 -2.394 9.252 1.00 53.21 H new ATOM 0 HD2 LYS A 26 0.798 -4.576 10.355 1.00 53.24 H new ATOM 0 HD3 LYS A 26 1.874 -5.121 9.083 1.00 53.24 H new ATOM 0 HE2 LYS A 26 3.460 -3.227 9.734 1.00 23.23 H new ATOM 0 HE3 LYS A 26 2.421 -2.910 11.109 1.00 23.23 H new ATOM 0 HZ1 LYS A 26 4.262 -4.344 11.714 1.00 44.45 H new ATOM 0 HZ2 LYS A 26 2.795 -5.183 11.881 1.00 44.45 H new ATOM 0 HZ3 LYS A 26 3.802 -5.490 10.548 1.00 44.45 H new ATOM 419 N GLU A 27 0.647 -3.028 4.763 1.00 25.20 N ATOM 420 CA GLU A 27 1.619 -2.570 3.750 1.00 24.31 C ATOM 421 C GLU A 27 1.073 -1.322 3.044 1.00 5.44 C ATOM 422 O GLU A 27 1.803 -0.375 2.794 1.00 73.53 O ATOM 423 CB GLU A 27 1.898 -3.687 2.695 1.00 70.22 C ATOM 424 CG GLU A 27 2.729 -4.896 3.185 1.00 63.44 C ATOM 425 CD GLU A 27 4.198 -4.566 3.496 1.00 74.11 C ATOM 426 OE1 GLU A 27 4.958 -4.287 2.544 1.00 44.34 O ATOM 427 OE2 GLU A 27 4.600 -4.586 4.684 1.00 50.01 O ATOM 0 H GLU A 27 0.286 -3.965 4.586 1.00 25.20 H new ATOM 0 HA GLU A 27 2.556 -2.332 4.254 1.00 24.31 H new ATOM 0 HB2 GLU A 27 0.941 -4.056 2.325 1.00 70.22 H new ATOM 0 HB3 GLU A 27 2.415 -3.237 1.848 1.00 70.22 H new ATOM 0 HG2 GLU A 27 2.262 -5.304 4.082 1.00 63.44 H new ATOM 0 HG3 GLU A 27 2.697 -5.677 2.425 1.00 63.44 H new ATOM 434 N ALA A 28 -0.244 -1.344 2.775 1.00 10.34 N ATOM 435 CA ALA A 28 -0.944 -0.299 2.037 1.00 41.41 C ATOM 436 C ALA A 28 -0.969 0.991 2.846 1.00 42.02 C ATOM 437 O ALA A 28 -0.515 2.037 2.366 1.00 43.01 O ATOM 438 CB ALA A 28 -2.368 -0.759 1.670 1.00 44.04 C ATOM 0 H ALA A 28 -0.855 -2.105 3.073 1.00 10.34 H new ATOM 0 HA ALA A 28 -0.408 -0.104 1.108 1.00 41.41 H new ATOM 0 HB1 ALA A 28 -2.876 0.033 1.120 1.00 44.04 H new ATOM 0 HB2 ALA A 28 -2.313 -1.654 1.050 1.00 44.04 H new ATOM 0 HB3 ALA A 28 -2.924 -0.982 2.580 1.00 44.04 H new ATOM 444 N ARG A 29 -1.434 0.887 4.107 1.00 50.04 N ATOM 445 CA ARG A 29 -1.584 2.050 4.981 1.00 5.20 C ATOM 446 C ARG A 29 -0.212 2.658 5.312 1.00 32.41 C ATOM 447 O ARG A 29 -0.051 3.860 5.232 1.00 2.11 O ATOM 448 CB ARG A 29 -2.389 1.695 6.271 1.00 61.33 C ATOM 449 CG ARG A 29 -1.649 0.839 7.328 1.00 33.24 C ATOM 450 CD ARG A 29 -2.538 0.463 8.527 1.00 4.31 C ATOM 451 NE ARG A 29 -1.759 -0.189 9.601 1.00 4.04 N ATOM 452 CZ ARG A 29 -2.047 -1.373 10.177 1.00 25.44 C ATOM 453 NH1 ARG A 29 -3.099 -2.079 9.791 1.00 53.45 N ATOM 454 NH2 ARG A 29 -1.284 -1.844 11.149 1.00 45.13 N ATOM 0 H ARG A 29 -1.711 0.004 4.536 1.00 50.04 H new ATOM 0 HA ARG A 29 -2.161 2.804 4.447 1.00 5.20 H new ATOM 0 HB2 ARG A 29 -2.705 2.625 6.744 1.00 61.33 H new ATOM 0 HB3 ARG A 29 -3.294 1.165 5.974 1.00 61.33 H new ATOM 0 HG2 ARG A 29 -1.280 -0.072 6.856 1.00 33.24 H new ATOM 0 HG3 ARG A 29 -0.778 1.387 7.686 1.00 33.24 H new ATOM 0 HD2 ARG A 29 -3.019 1.359 8.919 1.00 4.31 H new ATOM 0 HD3 ARG A 29 -3.332 -0.206 8.196 1.00 4.31 H new ATOM 0 HE ARG A 29 -0.929 0.301 9.936 1.00 4.04 H new ATOM 0 HH11 ARG A 29 -3.704 -1.728 9.048 1.00 53.45 H new ATOM 0 HH12 ARG A 29 -3.304 -2.973 10.236 1.00 53.45 H new ATOM 0 HH21 ARG A 29 -0.474 -1.311 11.465 1.00 45.13 H new ATOM 0 HH22 ARG A 29 -1.505 -2.740 11.582 1.00 45.13 H new ATOM 468 N ARG A 30 0.782 1.796 5.616 1.00 31.31 N ATOM 469 CA ARG A 30 2.125 2.224 6.052 1.00 62.54 C ATOM 470 C ARG A 30 2.880 2.927 4.911 1.00 65.13 C ATOM 471 O ARG A 30 3.590 3.897 5.170 1.00 45.11 O ATOM 472 CB ARG A 30 2.939 1.015 6.587 1.00 73.43 C ATOM 473 CG ARG A 30 2.479 0.443 7.963 1.00 33.42 C ATOM 474 CD ARG A 30 2.952 1.261 9.182 1.00 73.11 C ATOM 475 NE ARG A 30 2.341 2.598 9.296 1.00 12.00 N ATOM 476 CZ ARG A 30 2.857 3.617 10.011 1.00 71.43 C ATOM 477 NH1 ARG A 30 4.003 3.484 10.688 1.00 73.42 N ATOM 478 NH2 ARG A 30 2.196 4.754 10.080 1.00 42.24 N ATOM 0 H ARG A 30 0.674 0.783 5.565 1.00 31.31 H new ATOM 0 HA ARG A 30 2.002 2.941 6.864 1.00 62.54 H new ATOM 0 HB2 ARG A 30 2.893 0.215 5.848 1.00 73.43 H new ATOM 0 HB3 ARG A 30 3.984 1.313 6.670 1.00 73.43 H new ATOM 0 HG2 ARG A 30 1.390 0.391 7.976 1.00 33.42 H new ATOM 0 HG3 ARG A 30 2.848 -0.578 8.060 1.00 33.42 H new ATOM 0 HD2 ARG A 30 2.733 0.697 10.089 1.00 73.11 H new ATOM 0 HD3 ARG A 30 4.035 1.374 9.130 1.00 73.11 H new ATOM 0 HE ARG A 30 1.466 2.763 8.799 1.00 12.00 H new ATOM 0 HH11 ARG A 30 4.506 2.597 10.670 1.00 73.42 H new ATOM 0 HH12 ARG A 30 4.374 4.270 11.222 1.00 73.42 H new ATOM 0 HH21 ARG A 30 1.304 4.856 9.596 1.00 42.24 H new ATOM 0 HH22 ARG A 30 2.576 5.533 10.618 1.00 42.24 H new ATOM 492 N THR A 31 2.715 2.423 3.660 1.00 25.10 N ATOM 493 CA THR A 31 3.285 3.067 2.449 1.00 23.32 C ATOM 494 C THR A 31 2.684 4.472 2.247 1.00 3.23 C ATOM 495 O THR A 31 3.405 5.439 1.976 1.00 65.51 O ATOM 496 CB THR A 31 3.041 2.195 1.161 1.00 53.04 C ATOM 497 OG1 THR A 31 3.701 0.932 1.305 1.00 14.44 O ATOM 498 CG2 THR A 31 3.537 2.873 -0.139 1.00 50.24 C ATOM 0 H THR A 31 2.190 1.570 3.465 1.00 25.10 H new ATOM 0 HA THR A 31 4.360 3.155 2.604 1.00 23.32 H new ATOM 0 HB THR A 31 1.962 2.068 1.070 1.00 53.04 H new ATOM 0 HG1 THR A 31 3.118 0.312 1.791 1.00 14.44 H new ATOM 0 HG21 THR A 31 3.339 2.220 -0.989 1.00 50.24 H new ATOM 0 HG22 THR A 31 3.013 3.819 -0.279 1.00 50.24 H new ATOM 0 HG23 THR A 31 4.609 3.059 -0.066 1.00 50.24 H new ATOM 506 N LYS A 32 1.357 4.562 2.419 1.00 70.24 N ATOM 507 CA LYS A 32 0.597 5.803 2.215 1.00 32.44 C ATOM 508 C LYS A 32 0.933 6.865 3.289 1.00 43.30 C ATOM 509 O LYS A 32 1.076 8.037 2.976 1.00 74.32 O ATOM 510 CB LYS A 32 -0.921 5.478 2.175 1.00 52.11 C ATOM 511 CG LYS A 32 -1.372 4.701 0.910 1.00 54.43 C ATOM 512 CD LYS A 32 -1.114 5.459 -0.419 1.00 30.21 C ATOM 513 CE LYS A 32 -2.028 6.689 -0.612 1.00 21.53 C ATOM 514 NZ LYS A 32 -1.738 7.808 0.330 1.00 64.12 N ATOM 0 H LYS A 32 0.779 3.772 2.705 1.00 70.24 H new ATOM 0 HA LYS A 32 0.885 6.239 1.258 1.00 32.44 H new ATOM 0 HB2 LYS A 32 -1.179 4.894 3.058 1.00 52.11 H new ATOM 0 HB3 LYS A 32 -1.482 6.410 2.234 1.00 52.11 H new ATOM 0 HG2 LYS A 32 -0.851 3.744 0.878 1.00 54.43 H new ATOM 0 HG3 LYS A 32 -2.437 4.481 0.991 1.00 54.43 H new ATOM 0 HD2 LYS A 32 -0.073 5.781 -0.449 1.00 30.21 H new ATOM 0 HD3 LYS A 32 -1.259 4.773 -1.254 1.00 30.21 H new ATOM 0 HE2 LYS A 32 -1.923 7.051 -1.635 1.00 21.53 H new ATOM 0 HE3 LYS A 32 -3.066 6.382 -0.488 1.00 21.53 H new ATOM 0 HZ1 LYS A 32 -1.925 8.716 -0.142 1.00 64.12 H new ATOM 0 HZ2 LYS A 32 -2.347 7.722 1.169 1.00 64.12 H new ATOM 0 HZ3 LYS A 32 -0.740 7.767 0.621 1.00 64.12 H new ATOM 528 N GLU A 33 1.075 6.419 4.540 1.00 63.33 N ATOM 529 CA GLU A 33 1.465 7.270 5.688 1.00 51.45 C ATOM 530 C GLU A 33 2.953 7.677 5.593 1.00 12.23 C ATOM 531 O GLU A 33 3.350 8.712 6.133 1.00 4.31 O ATOM 532 CB GLU A 33 1.167 6.521 7.019 1.00 41.31 C ATOM 533 CG GLU A 33 -0.335 6.192 7.239 1.00 1.13 C ATOM 534 CD GLU A 33 -0.572 5.255 8.434 1.00 4.02 C ATOM 535 OE1 GLU A 33 -0.264 4.049 8.309 1.00 61.55 O ATOM 536 OE2 GLU A 33 -0.998 5.715 9.515 1.00 71.53 O ATOM 0 H GLU A 33 0.922 5.444 4.797 1.00 63.33 H new ATOM 0 HA GLU A 33 0.877 8.187 5.666 1.00 51.45 H new ATOM 0 HB2 GLU A 33 1.738 5.592 7.036 1.00 41.31 H new ATOM 0 HB3 GLU A 33 1.521 7.128 7.852 1.00 41.31 H new ATOM 0 HG2 GLU A 33 -0.886 7.119 7.396 1.00 1.13 H new ATOM 0 HG3 GLU A 33 -0.737 5.731 6.337 1.00 1.13 H new ATOM 543 N GLU A 34 3.762 6.838 4.910 1.00 65.11 N ATOM 544 CA GLU A 34 5.210 7.061 4.730 1.00 63.33 C ATOM 545 C GLU A 34 5.464 8.279 3.831 1.00 51.20 C ATOM 546 O GLU A 34 6.209 9.195 4.198 1.00 45.10 O ATOM 547 CB GLU A 34 5.861 5.786 4.111 1.00 64.44 C ATOM 548 CG GLU A 34 7.403 5.776 4.042 1.00 31.52 C ATOM 549 CD GLU A 34 8.089 5.819 5.422 1.00 4.00 C ATOM 550 OE1 GLU A 34 7.637 5.112 6.356 1.00 72.13 O ATOM 551 OE2 GLU A 34 9.071 6.577 5.594 1.00 21.13 O ATOM 0 H GLU A 34 3.425 5.983 4.467 1.00 65.11 H new ATOM 0 HA GLU A 34 5.660 7.259 5.703 1.00 63.33 H new ATOM 0 HB2 GLU A 34 5.538 4.921 4.689 1.00 64.44 H new ATOM 0 HB3 GLU A 34 5.472 5.658 3.101 1.00 64.44 H new ATOM 0 HG2 GLU A 34 7.728 4.880 3.513 1.00 31.52 H new ATOM 0 HG3 GLU A 34 7.736 6.631 3.454 1.00 31.52 H new ATOM 558 N GLU A 35 4.827 8.284 2.650 1.00 64.33 N ATOM 559 CA GLU A 35 4.994 9.359 1.663 1.00 31.41 C ATOM 560 C GLU A 35 4.109 10.589 1.976 1.00 30.52 C ATOM 561 O GLU A 35 4.568 11.728 1.857 1.00 74.41 O ATOM 562 CB GLU A 35 4.814 8.803 0.209 1.00 62.44 C ATOM 563 CG GLU A 35 3.533 7.981 -0.093 1.00 31.13 C ATOM 564 CD GLU A 35 2.242 8.798 -0.291 1.00 41.13 C ATOM 565 OE1 GLU A 35 2.316 9.972 -0.712 1.00 21.51 O ATOM 566 OE2 GLU A 35 1.142 8.261 -0.052 1.00 30.42 O ATOM 0 H GLU A 35 4.186 7.548 2.355 1.00 64.33 H new ATOM 0 HA GLU A 35 6.016 9.731 1.731 1.00 31.41 H new ATOM 0 HB2 GLU A 35 4.841 9.648 -0.479 1.00 62.44 H new ATOM 0 HB3 GLU A 35 5.676 8.177 -0.020 1.00 62.44 H new ATOM 0 HG2 GLU A 35 3.707 7.389 -0.992 1.00 31.13 H new ATOM 0 HG3 GLU A 35 3.374 7.278 0.725 1.00 31.13 H new ATOM 573 N CYS A 36 2.852 10.361 2.414 1.00 4.15 N ATOM 574 CA CYS A 36 1.842 11.451 2.566 1.00 1.41 C ATOM 575 C CYS A 36 1.794 12.029 3.994 1.00 33.24 C ATOM 576 O CYS A 36 0.851 12.748 4.338 1.00 52.44 O ATOM 577 CB CYS A 36 0.437 10.949 2.133 1.00 31.54 C ATOM 578 SG CYS A 36 -0.858 12.246 2.108 1.00 2.35 S ATOM 0 H CYS A 36 2.505 9.437 2.670 1.00 4.15 H new ATOM 0 HA CYS A 36 2.153 12.264 1.911 1.00 1.41 H new ATOM 0 HB2 CYS A 36 0.513 10.509 1.138 1.00 31.54 H new ATOM 0 HB3 CYS A 36 0.124 10.154 2.810 1.00 31.54 H new ATOM 583 N ARG A 37 2.823 11.756 4.821 1.00 61.21 N ATOM 584 CA ARG A 37 2.944 12.401 6.152 1.00 73.12 C ATOM 585 C ARG A 37 3.196 13.923 5.999 1.00 74.44 C ATOM 586 O ARG A 37 2.825 14.716 6.872 1.00 32.43 O ATOM 587 CB ARG A 37 4.082 11.763 6.985 1.00 13.45 C ATOM 588 CG ARG A 37 5.494 11.905 6.377 1.00 11.41 C ATOM 589 CD ARG A 37 6.592 11.426 7.339 1.00 34.34 C ATOM 590 NE ARG A 37 6.417 10.015 7.742 1.00 4.12 N ATOM 591 CZ ARG A 37 7.168 8.990 7.313 1.00 22.15 C ATOM 592 NH1 ARG A 37 8.159 9.189 6.446 1.00 10.02 N ATOM 593 NH2 ARG A 37 6.923 7.758 7.745 1.00 22.44 N ATOM 0 H ARG A 37 3.575 11.103 4.599 1.00 61.21 H new ATOM 0 HA ARG A 37 2.003 12.245 6.679 1.00 73.12 H new ATOM 0 HB2 ARG A 37 4.083 12.215 7.977 1.00 13.45 H new ATOM 0 HB3 ARG A 37 3.865 10.703 7.117 1.00 13.45 H new ATOM 0 HG2 ARG A 37 5.549 11.331 5.452 1.00 11.41 H new ATOM 0 HG3 ARG A 37 5.672 12.948 6.116 1.00 11.41 H new ATOM 0 HD2 ARG A 37 7.565 11.546 6.863 1.00 34.34 H new ATOM 0 HD3 ARG A 37 6.592 12.057 8.228 1.00 34.34 H new ATOM 0 HE ARG A 37 5.665 9.804 8.399 1.00 4.12 H new ATOM 0 HH11 ARG A 37 8.354 10.129 6.101 1.00 10.02 H new ATOM 0 HH12 ARG A 37 8.723 8.402 6.127 1.00 10.02 H new ATOM 0 HH21 ARG A 37 6.163 7.590 8.404 1.00 22.44 H new ATOM 0 HH22 ARG A 37 7.495 6.980 7.418 1.00 22.44 H new ATOM 607 N LYS A 38 3.832 14.307 4.875 1.00 50.01 N ATOM 608 CA LYS A 38 4.179 15.703 4.565 1.00 42.01 C ATOM 609 C LYS A 38 3.513 16.116 3.239 1.00 41.43 C ATOM 610 O LYS A 38 2.526 16.876 3.267 1.00 32.51 O ATOM 611 CB LYS A 38 5.721 15.861 4.497 1.00 1.02 C ATOM 612 CG LYS A 38 6.210 17.311 4.239 1.00 22.24 C ATOM 613 CD LYS A 38 7.752 17.429 4.223 1.00 33.15 C ATOM 614 CE LYS A 38 8.403 17.028 5.564 1.00 24.41 C ATOM 615 NZ LYS A 38 7.969 17.899 6.692 1.00 5.12 N ATOM 616 OXT LYS A 38 3.940 15.622 2.170 1.00 38.44 O ATOM 0 H LYS A 38 4.121 13.649 4.152 1.00 50.01 H new ATOM 0 HA LYS A 38 3.809 16.360 5.353 1.00 42.01 H new ATOM 0 HB2 LYS A 38 6.151 15.508 5.434 1.00 1.02 H new ATOM 0 HB3 LYS A 38 6.105 15.216 3.707 1.00 1.02 H new ATOM 0 HG2 LYS A 38 5.814 17.659 3.285 1.00 22.24 H new ATOM 0 HG3 LYS A 38 5.808 17.968 5.010 1.00 22.24 H new ATOM 0 HD2 LYS A 38 8.151 16.798 3.429 1.00 33.15 H new ATOM 0 HD3 LYS A 38 8.030 18.456 3.984 1.00 33.15 H new ATOM 0 HE2 LYS A 38 8.151 15.992 5.791 1.00 24.41 H new ATOM 0 HE3 LYS A 38 9.488 17.078 5.467 1.00 24.41 H new ATOM 0 HZ1 LYS A 38 8.485 17.632 7.555 1.00 5.12 H new ATOM 0 HZ2 LYS A 38 8.171 18.893 6.461 1.00 5.12 H new ATOM 0 HZ3 LYS A 38 6.948 17.781 6.849 1.00 5.12 H new TER 630 LYS A 38