USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 ILE N :NH3+ 137:sc= -0.113 (180deg=-0.275) USER MOD Single : A 2 ASN : amide:sc= -0.301 K(o=-0.3,f=-0.87) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -103:sc= -0.265 (180deg=-1.88!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.338 K(o=-0.34,f=-1.3) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.225 0.473 0.019 1.00 65.31 N ATOM 2 CA ILE A 1 1.899 0.600 -1.267 1.00 44.32 C ATOM 3 C ILE A 1 3.347 0.129 -1.179 1.00 32.34 C ATOM 4 O ILE A 1 4.035 0.387 -0.192 1.00 70.22 O ATOM 5 CB ILE A 1 1.875 2.055 -1.774 1.00 23.35 C ATOM 6 CG1 ILE A 1 2.379 3.005 -0.685 1.00 64.14 C ATOM 7 CG2 ILE A 1 0.470 2.440 -2.211 1.00 61.23 C ATOM 8 CD1 ILE A 1 2.980 4.282 -1.229 1.00 41.14 C ATOM 0 H1 ILE A 1 0.655 1.324 0.198 1.00 65.31 H new ATOM 0 H2 ILE A 1 0.606 -0.362 0.005 1.00 65.31 H new ATOM 0 H3 ILE A 1 1.933 0.366 0.773 1.00 65.31 H new ATOM 0 HA ILE A 1 1.356 -0.031 -1.971 1.00 44.32 H new ATOM 0 HB ILE A 1 2.537 2.136 -2.636 1.00 23.35 H new ATOM 0 HG12 ILE A 1 1.551 3.256 -0.022 1.00 64.14 H new ATOM 0 HG13 ILE A 1 3.126 2.489 -0.082 1.00 64.14 H new ATOM 0 HG21 ILE A 1 0.469 3.470 -2.567 1.00 61.23 H new ATOM 0 HG22 ILE A 1 0.145 1.779 -3.014 1.00 61.23 H new ATOM 0 HG23 ILE A 1 -0.212 2.347 -1.366 1.00 61.23 H new ATOM 0 HD11 ILE A 1 3.316 4.907 -0.402 1.00 41.14 H new ATOM 0 HD12 ILE A 1 3.828 4.041 -1.869 1.00 41.14 H new ATOM 0 HD13 ILE A 1 2.229 4.819 -1.808 1.00 41.14 H new ATOM 20 N ASN A 2 3.803 -0.563 -2.218 1.00 33.00 N ATOM 21 CA ASN A 2 5.170 -1.070 -2.258 1.00 75.14 C ATOM 22 C ASN A 2 6.165 0.066 -2.475 1.00 32.20 C ATOM 23 O ASN A 2 6.315 0.571 -3.588 1.00 33.23 O ATOM 24 CB ASN A 2 5.317 -2.111 -3.370 1.00 32.10 C ATOM 25 CG ASN A 2 4.089 -2.991 -3.505 1.00 13.43 C ATOM 26 OD1 ASN A 2 3.409 -3.282 -2.521 1.00 11.55 O ATOM 27 ND2 ASN A 2 3.799 -3.419 -4.728 1.00 3.10 N ATOM 0 H ASN A 2 3.246 -0.785 -3.043 1.00 33.00 H new ATOM 0 HA ASN A 2 5.386 -1.540 -1.298 1.00 75.14 H new ATOM 0 HB2 ASN A 2 5.503 -1.604 -4.317 1.00 32.10 H new ATOM 0 HB3 ASN A 2 6.187 -2.735 -3.167 1.00 32.10 H new ATOM 0 HD21 ASN A 2 2.984 -4.014 -4.880 1.00 3.10 H new ATOM 0 HD22 ASN A 2 4.391 -3.153 -5.515 1.00 3.10 H new ATOM 34 N VAL A 3 6.844 0.463 -1.403 1.00 71.43 N ATOM 35 CA VAL A 3 7.826 1.537 -1.476 1.00 5.43 C ATOM 36 C VAL A 3 9.150 1.115 -0.849 1.00 24.30 C ATOM 37 O VAL A 3 9.176 0.382 0.140 1.00 23.01 O ATOM 38 CB VAL A 3 7.320 2.809 -0.770 1.00 40.41 C ATOM 39 CG1 VAL A 3 8.372 3.907 -0.828 1.00 35.11 C ATOM 40 CG2 VAL A 3 6.013 3.278 -1.392 1.00 2.44 C ATOM 0 H VAL A 3 6.731 0.057 -0.474 1.00 71.43 H new ATOM 0 HA VAL A 3 7.980 1.753 -2.533 1.00 5.43 H new ATOM 0 HB VAL A 3 7.134 2.573 0.278 1.00 40.41 H new ATOM 0 HG11 VAL A 3 7.996 4.798 -0.324 1.00 35.11 H new ATOM 0 HG12 VAL A 3 9.281 3.566 -0.333 1.00 35.11 H new ATOM 0 HG13 VAL A 3 8.593 4.145 -1.869 1.00 35.11 H new ATOM 0 HG21 VAL A 3 5.669 4.178 -0.881 1.00 2.44 H new ATOM 0 HG22 VAL A 3 6.171 3.498 -2.448 1.00 2.44 H new ATOM 0 HG23 VAL A 3 5.261 2.495 -1.293 1.00 2.44 H new ATOM 50 N LYS A 4 10.250 1.582 -1.431 1.00 31.22 N ATOM 51 CA LYS A 4 11.579 1.255 -0.929 1.00 64.45 C ATOM 52 C LYS A 4 11.710 1.621 0.545 1.00 1.04 C ATOM 53 O LYS A 4 10.796 2.198 1.136 1.00 43.14 O ATOM 54 CB LYS A 4 12.648 1.986 -1.744 1.00 44.23 C ATOM 55 CG LYS A 4 13.886 1.149 -2.014 1.00 65.33 C ATOM 56 CD LYS A 4 14.540 1.528 -3.332 1.00 41.54 C ATOM 57 CE LYS A 4 15.605 0.521 -3.737 1.00 73.54 C ATOM 58 NZ LYS A 4 16.767 0.538 -2.807 1.00 65.13 N ATOM 0 H LYS A 4 10.247 2.188 -2.251 1.00 31.22 H new ATOM 0 HA LYS A 4 11.724 0.180 -1.032 1.00 64.45 H new ATOM 0 HB2 LYS A 4 12.217 2.299 -2.695 1.00 44.23 H new ATOM 0 HB3 LYS A 4 12.941 2.892 -1.213 1.00 44.23 H new ATOM 0 HG2 LYS A 4 14.600 1.282 -1.201 1.00 65.33 H new ATOM 0 HG3 LYS A 4 13.616 0.093 -2.032 1.00 65.33 H new ATOM 0 HD2 LYS A 4 13.781 1.589 -4.112 1.00 41.54 H new ATOM 0 HD3 LYS A 4 14.988 2.518 -3.245 1.00 41.54 H new ATOM 0 HE2 LYS A 4 15.171 -0.479 -3.757 1.00 73.54 H new ATOM 0 HE3 LYS A 4 15.946 0.741 -4.749 1.00 73.54 H new ATOM 0 HZ1 LYS A 4 17.470 -0.162 -3.118 1.00 65.13 H new ATOM 0 HZ2 LYS A 4 17.198 1.485 -2.807 1.00 65.13 H new ATOM 0 HZ3 LYS A 4 16.446 0.303 -1.846 1.00 65.13 H new ATOM 72 N CYS A 5 12.852 1.284 1.135 1.00 30.43 N ATOM 73 CA CYS A 5 13.103 1.578 2.541 1.00 63.31 C ATOM 74 C CYS A 5 14.344 2.452 2.700 1.00 32.14 C ATOM 75 O CYS A 5 15.304 2.330 1.939 1.00 15.52 O ATOM 76 CB CYS A 5 13.275 0.280 3.332 1.00 24.33 C ATOM 77 SG CYS A 5 12.657 0.365 5.044 1.00 71.33 S ATOM 0 H CYS A 5 13.619 0.807 0.661 1.00 30.43 H new ATOM 0 HA CYS A 5 12.244 2.123 2.932 1.00 63.31 H new ATOM 0 HB2 CYS A 5 12.756 -0.523 2.809 1.00 24.33 H new ATOM 0 HB3 CYS A 5 14.332 0.016 3.351 1.00 24.33 H new ATOM 82 N SER A 6 14.316 3.333 3.695 1.00 23.34 N ATOM 83 CA SER A 6 15.437 4.230 3.953 1.00 34.13 C ATOM 84 C SER A 6 15.215 5.019 5.240 1.00 42.41 C ATOM 85 O SER A 6 14.094 5.111 5.741 1.00 54.43 O ATOM 86 CB SER A 6 15.629 5.191 2.778 1.00 35.05 C ATOM 87 OG SER A 6 16.882 5.847 2.856 1.00 10.52 O ATOM 0 H SER A 6 13.530 3.445 4.335 1.00 23.34 H new ATOM 0 HA SER A 6 16.336 3.625 4.069 1.00 34.13 H new ATOM 0 HB2 SER A 6 15.561 4.641 1.839 1.00 35.05 H new ATOM 0 HB3 SER A 6 14.828 5.930 2.774 1.00 35.05 H new ATOM 0 HG SER A 6 16.981 6.454 2.093 1.00 10.52 H new ATOM 93 N LEU A 7 16.292 5.588 5.770 1.00 25.33 N ATOM 94 CA LEU A 7 16.218 6.370 6.999 1.00 0.32 C ATOM 95 C LEU A 7 15.185 7.485 6.873 1.00 12.20 C ATOM 96 O LEU A 7 14.808 7.895 5.775 1.00 61.43 O ATOM 97 CB LEU A 7 17.588 6.964 7.333 1.00 53.12 C ATOM 98 CG LEU A 7 18.558 6.041 8.071 1.00 15.15 C ATOM 99 CD1 LEU A 7 19.927 6.691 8.190 1.00 64.12 C ATOM 100 CD2 LEU A 7 18.013 5.686 9.447 1.00 12.44 C ATOM 0 H LEU A 7 17.227 5.522 5.368 1.00 25.33 H new ATOM 0 HA LEU A 7 15.911 5.704 7.806 1.00 0.32 H new ATOM 0 HB2 LEU A 7 18.059 7.285 6.404 1.00 53.12 H new ATOM 0 HB3 LEU A 7 17.436 7.858 7.938 1.00 53.12 H new ATOM 0 HG LEU A 7 18.664 5.122 7.495 1.00 15.15 H new ATOM 0 HD11 LEU A 7 20.604 6.019 8.718 1.00 64.12 H new ATOM 0 HD12 LEU A 7 20.321 6.894 7.194 1.00 64.12 H new ATOM 0 HD13 LEU A 7 19.839 7.626 8.743 1.00 64.12 H new ATOM 0 HD21 LEU A 7 18.716 5.028 9.958 1.00 12.44 H new ATOM 0 HD22 LEU A 7 17.877 6.597 10.031 1.00 12.44 H new ATOM 0 HD23 LEU A 7 17.054 5.178 9.339 1.00 12.44 H new ATOM 112 N PRO A 8 14.716 7.991 8.024 1.00 60.15 N ATOM 113 CA PRO A 8 13.722 9.068 8.068 1.00 22.42 C ATOM 114 C PRO A 8 14.292 10.402 7.600 1.00 52.21 C ATOM 115 O PRO A 8 13.546 11.336 7.304 1.00 21.55 O ATOM 116 CB PRO A 8 13.342 9.138 9.549 1.00 4.54 C ATOM 117 CG PRO A 8 14.529 8.599 10.271 1.00 50.01 C ATOM 118 CD PRO A 8 15.121 7.551 9.369 1.00 14.13 C ATOM 0 HA PRO A 8 12.878 8.872 7.406 1.00 22.42 H new ATOM 0 HB2 PRO A 8 13.124 10.162 9.854 1.00 4.54 H new ATOM 0 HB3 PRO A 8 12.450 8.547 9.757 1.00 4.54 H new ATOM 0 HG2 PRO A 8 15.251 9.389 10.479 1.00 50.01 H new ATOM 0 HG3 PRO A 8 14.241 8.170 11.231 1.00 50.01 H new ATOM 0 HD2 PRO A 8 16.206 7.503 9.467 1.00 14.13 H new ATOM 0 HD3 PRO A 8 14.736 6.558 9.600 1.00 14.13 H new ATOM 126 N GLN A 9 15.617 10.485 7.534 1.00 32.52 N ATOM 127 CA GLN A 9 16.285 11.706 7.102 1.00 43.04 C ATOM 128 C GLN A 9 16.191 11.871 5.588 1.00 3.44 C ATOM 129 O GLN A 9 16.249 12.987 5.072 1.00 4.14 O ATOM 130 CB GLN A 9 17.752 11.690 7.535 1.00 42.53 C ATOM 131 CG GLN A 9 18.598 10.674 6.784 1.00 54.53 C ATOM 132 CD GLN A 9 19.989 10.527 7.368 1.00 73.03 C ATOM 133 OE1 GLN A 9 20.150 10.172 8.536 1.00 72.54 O ATOM 134 NE2 GLN A 9 21.004 10.800 6.556 1.00 32.12 N ATOM 0 H GLN A 9 16.249 9.721 7.774 1.00 32.52 H new ATOM 0 HA GLN A 9 15.784 12.551 7.573 1.00 43.04 H new ATOM 0 HB2 GLN A 9 18.176 12.683 7.388 1.00 42.53 H new ATOM 0 HB3 GLN A 9 17.805 11.476 8.602 1.00 42.53 H new ATOM 0 HG2 GLN A 9 18.097 9.706 6.801 1.00 54.53 H new ATOM 0 HG3 GLN A 9 18.677 10.974 5.739 1.00 54.53 H new ATOM 0 HE21 GLN A 9 20.824 11.091 5.595 1.00 32.12 H new ATOM 0 HE22 GLN A 9 21.963 10.719 6.893 1.00 32.12 H new ATOM 143 N GLN A 10 16.046 10.754 4.884 1.00 62.31 N ATOM 144 CA GLN A 10 15.945 10.776 3.429 1.00 24.14 C ATOM 145 C GLN A 10 14.602 10.221 2.968 1.00 15.54 C ATOM 146 O GLN A 10 14.449 9.813 1.817 1.00 55.02 O ATOM 147 CB GLN A 10 17.085 9.968 2.806 1.00 72.12 C ATOM 148 CG GLN A 10 18.386 10.745 2.684 1.00 72.20 C ATOM 149 CD GLN A 10 19.205 10.326 1.479 1.00 23.54 C ATOM 150 OE1 GLN A 10 20.167 9.567 1.602 1.00 24.03 O ATOM 151 NE2 GLN A 10 18.828 10.818 0.306 1.00 55.24 N ATOM 0 H GLN A 10 15.996 9.823 5.297 1.00 62.31 H new ATOM 0 HA GLN A 10 16.021 11.812 3.100 1.00 24.14 H new ATOM 0 HB2 GLN A 10 17.259 9.077 3.409 1.00 72.12 H new ATOM 0 HB3 GLN A 10 16.780 9.629 1.816 1.00 72.12 H new ATOM 0 HG2 GLN A 10 18.164 11.810 2.615 1.00 72.20 H new ATOM 0 HG3 GLN A 10 18.977 10.601 3.588 1.00 72.20 H new ATOM 0 HE21 GLN A 10 18.025 11.444 0.250 1.00 55.24 H new ATOM 0 HE22 GLN A 10 19.342 10.570 -0.540 1.00 55.24 H new ATOM 160 N CYS A 11 13.630 10.210 3.875 1.00 73.44 N ATOM 161 CA CYS A 11 12.298 9.705 3.562 1.00 22.32 C ATOM 162 C CYS A 11 11.321 10.854 3.331 1.00 62.24 C ATOM 163 O CYS A 11 10.107 10.651 3.290 1.00 3.12 O ATOM 164 CB CYS A 11 11.791 8.810 4.694 1.00 32.44 C ATOM 165 SG CYS A 11 10.627 7.516 4.155 1.00 64.31 S ATOM 0 H CYS A 11 13.740 10.545 4.832 1.00 73.44 H new ATOM 0 HA CYS A 11 12.365 9.119 2.646 1.00 22.32 H new ATOM 0 HB2 CYS A 11 12.645 8.337 5.179 1.00 32.44 H new ATOM 0 HB3 CYS A 11 11.304 9.433 5.444 1.00 32.44 H new ATOM 170 N ILE A 12 11.859 12.059 3.179 1.00 5.12 N ATOM 171 CA ILE A 12 11.036 13.240 2.950 1.00 32.24 C ATOM 172 C ILE A 12 10.397 13.205 1.566 1.00 23.31 C ATOM 173 O ILE A 12 9.257 13.632 1.385 1.00 71.11 O ATOM 174 CB ILE A 12 11.857 14.535 3.092 1.00 11.00 C ATOM 175 CG1 ILE A 12 12.279 14.741 4.548 1.00 33.44 C ATOM 176 CG2 ILE A 12 11.055 15.728 2.594 1.00 74.21 C ATOM 177 CD1 ILE A 12 13.470 13.902 4.957 1.00 74.04 C ATOM 0 H ILE A 12 12.862 12.243 3.210 1.00 5.12 H new ATOM 0 HA ILE A 12 10.254 13.231 3.709 1.00 32.24 H new ATOM 0 HB ILE A 12 12.756 14.446 2.482 1.00 11.00 H new ATOM 0 HG12 ILE A 12 12.516 15.794 4.704 1.00 33.44 H new ATOM 0 HG13 ILE A 12 11.437 14.504 5.199 1.00 33.44 H new ATOM 0 HG21 ILE A 12 11.649 16.636 2.701 1.00 74.21 H new ATOM 0 HG22 ILE A 12 10.800 15.583 1.544 1.00 74.21 H new ATOM 0 HG23 ILE A 12 10.140 15.822 3.180 1.00 74.21 H new ATOM 0 HD11 ILE A 12 13.713 14.100 6.001 1.00 74.04 H new ATOM 0 HD12 ILE A 12 13.231 12.846 4.834 1.00 74.04 H new ATOM 0 HD13 ILE A 12 14.326 14.155 4.331 1.00 74.04 H new ATOM 189 N LYS A 13 11.140 12.691 0.591 1.00 14.01 N ATOM 190 CA LYS A 13 10.646 12.596 -0.778 1.00 3.13 C ATOM 191 C LYS A 13 9.338 11.813 -0.832 1.00 2.43 C ATOM 192 O LYS A 13 8.301 12.319 -1.262 1.00 5.44 O ATOM 193 CB LYS A 13 11.691 11.926 -1.673 1.00 2.01 C ATOM 194 CG LYS A 13 12.240 12.839 -2.755 1.00 43.24 C ATOM 195 CD LYS A 13 12.530 12.074 -4.036 1.00 3.31 C ATOM 196 CE LYS A 13 13.686 11.102 -3.855 1.00 34.22 C ATOM 197 NZ LYS A 13 14.468 10.930 -5.110 1.00 41.21 N ATOM 0 H LYS A 13 12.086 12.334 0.724 1.00 14.01 H new ATOM 0 HA LYS A 13 10.459 13.607 -1.141 1.00 3.13 H new ATOM 0 HB2 LYS A 13 12.516 11.574 -1.053 1.00 2.01 H new ATOM 0 HB3 LYS A 13 11.247 11.048 -2.141 1.00 2.01 H new ATOM 0 HG2 LYS A 13 11.523 13.634 -2.959 1.00 43.24 H new ATOM 0 HG3 LYS A 13 13.153 13.316 -2.401 1.00 43.24 H new ATOM 0 HD2 LYS A 13 11.639 11.528 -4.344 1.00 3.31 H new ATOM 0 HD3 LYS A 13 12.766 12.777 -4.835 1.00 3.31 H new ATOM 0 HE2 LYS A 13 14.343 11.463 -3.064 1.00 34.22 H new ATOM 0 HE3 LYS A 13 13.300 10.135 -3.532 1.00 34.22 H new ATOM 0 HZ1 LYS A 13 15.246 10.260 -4.945 1.00 41.21 H new ATOM 0 HZ2 LYS A 13 13.847 10.561 -5.858 1.00 41.21 H new ATOM 0 HZ3 LYS A 13 14.858 11.848 -5.405 1.00 41.21 H new ATOM 211 N PRO A 14 9.385 10.550 -0.384 1.00 72.23 N ATOM 212 CA PRO A 14 8.211 9.671 -0.370 1.00 2.53 C ATOM 213 C PRO A 14 7.177 10.103 0.664 1.00 10.14 C ATOM 214 O PRO A 14 6.065 9.575 0.704 1.00 64.33 O ATOM 215 CB PRO A 14 8.796 8.305 -0.003 1.00 75.14 C ATOM 216 CG PRO A 14 10.045 8.616 0.747 1.00 75.32 C ATOM 217 CD PRO A 14 10.587 9.881 0.142 1.00 14.43 C ATOM 0 HA PRO A 14 7.682 9.681 -1.323 1.00 2.53 H new ATOM 0 HB2 PRO A 14 8.101 7.728 0.607 1.00 75.14 H new ATOM 0 HB3 PRO A 14 9.006 7.712 -0.893 1.00 75.14 H new ATOM 0 HG2 PRO A 14 9.840 8.748 1.809 1.00 75.32 H new ATOM 0 HG3 PRO A 14 10.765 7.802 0.660 1.00 75.32 H new ATOM 0 HD2 PRO A 14 11.096 10.495 0.884 1.00 14.43 H new ATOM 0 HD3 PRO A 14 11.308 9.672 -0.648 1.00 14.43 H new ATOM 225 N CYS A 15 7.549 11.067 1.500 1.00 22.42 N ATOM 226 CA CYS A 15 6.654 11.570 2.535 1.00 22.11 C ATOM 227 C CYS A 15 6.434 13.072 2.380 1.00 35.10 C ATOM 228 O CYS A 15 6.191 13.780 3.358 1.00 61.41 O ATOM 229 CB CYS A 15 7.224 11.268 3.923 1.00 73.45 C ATOM 230 SG CYS A 15 7.400 9.491 4.283 1.00 73.40 S ATOM 0 H CYS A 15 8.465 11.516 1.481 1.00 22.42 H new ATOM 0 HA CYS A 15 5.694 11.066 2.426 1.00 22.11 H new ATOM 0 HB2 CYS A 15 8.200 11.745 4.015 1.00 73.45 H new ATOM 0 HB3 CYS A 15 6.577 11.718 4.676 1.00 73.45 H new ATOM 235 N LYS A 16 6.519 13.552 1.144 1.00 11.21 N ATOM 236 CA LYS A 16 6.327 14.969 0.859 1.00 44.25 C ATOM 237 C LYS A 16 4.851 15.286 0.644 1.00 11.31 C ATOM 238 O LYS A 16 4.341 16.286 1.151 1.00 71.40 O ATOM 239 CB LYS A 16 7.132 15.374 -0.379 1.00 11.43 C ATOM 240 CG LYS A 16 7.176 16.875 -0.611 1.00 22.23 C ATOM 241 CD LYS A 16 8.173 17.242 -1.697 1.00 61.22 C ATOM 242 CE LYS A 16 9.563 17.474 -1.124 1.00 34.54 C ATOM 243 NZ LYS A 16 10.509 17.986 -2.153 1.00 21.12 N ATOM 0 H LYS A 16 6.720 12.980 0.323 1.00 11.21 H new ATOM 0 HA LYS A 16 6.681 15.538 1.718 1.00 44.25 H new ATOM 0 HB2 LYS A 16 8.151 15.000 -0.278 1.00 11.43 H new ATOM 0 HB3 LYS A 16 6.701 14.892 -1.256 1.00 11.43 H new ATOM 0 HG2 LYS A 16 6.184 17.230 -0.891 1.00 22.23 H new ATOM 0 HG3 LYS A 16 7.445 17.380 0.317 1.00 22.23 H new ATOM 0 HD2 LYS A 16 8.213 16.445 -2.440 1.00 61.22 H new ATOM 0 HD3 LYS A 16 7.836 18.141 -2.212 1.00 61.22 H new ATOM 0 HE2 LYS A 16 9.502 18.186 -0.301 1.00 34.54 H new ATOM 0 HE3 LYS A 16 9.946 16.541 -0.711 1.00 34.54 H new ATOM 0 HZ1 LYS A 16 11.445 18.131 -1.723 1.00 21.12 H new ATOM 0 HZ2 LYS A 16 10.587 17.296 -2.927 1.00 21.12 H new ATOM 0 HZ3 LYS A 16 10.157 18.889 -2.529 1.00 21.12 H new ATOM 257 N ASP A 17 4.170 14.429 -0.108 1.00 53.12 N ATOM 258 CA ASP A 17 2.751 14.617 -0.387 1.00 73.33 C ATOM 259 C ASP A 17 1.950 14.709 0.908 1.00 73.32 C ATOM 260 O ASP A 17 0.876 15.310 0.944 1.00 64.41 O ATOM 261 CB ASP A 17 2.222 13.468 -1.248 1.00 1.20 C ATOM 262 CG ASP A 17 2.823 13.464 -2.640 1.00 20.32 C ATOM 263 OD1 ASP A 17 2.274 14.152 -3.525 1.00 13.11 O ATOM 264 OD2 ASP A 17 3.842 12.771 -2.844 1.00 41.13 O ATOM 0 H ASP A 17 4.577 13.597 -0.535 1.00 53.12 H new ATOM 0 HA ASP A 17 2.634 15.553 -0.933 1.00 73.33 H new ATOM 0 HB2 ASP A 17 2.442 12.520 -0.758 1.00 1.20 H new ATOM 0 HB3 ASP A 17 1.137 13.544 -1.324 1.00 1.20 H new ATOM 269 N ALA A 18 2.479 14.108 1.969 1.00 53.03 N ATOM 270 CA ALA A 18 1.814 14.123 3.266 1.00 72.03 C ATOM 271 C ALA A 18 2.258 15.322 4.097 1.00 61.04 C ATOM 272 O ALA A 18 1.545 15.765 4.996 1.00 21.41 O ATOM 273 CB ALA A 18 2.089 12.828 4.015 1.00 24.20 C ATOM 0 H ALA A 18 3.366 13.605 1.956 1.00 53.03 H new ATOM 0 HA ALA A 18 0.741 14.210 3.095 1.00 72.03 H new ATOM 0 HB1 ALA A 18 1.586 12.853 4.982 1.00 24.20 H new ATOM 0 HB2 ALA A 18 1.716 11.985 3.434 1.00 24.20 H new ATOM 0 HB3 ALA A 18 3.163 12.717 4.167 1.00 24.20 H new ATOM 279 N GLY A 19 3.442 15.843 3.789 1.00 1.33 N ATOM 280 CA GLY A 19 3.961 16.986 4.518 1.00 62.11 C ATOM 281 C GLY A 19 4.634 16.588 5.817 1.00 42.33 C ATOM 282 O GLY A 19 4.758 17.400 6.733 1.00 45.42 O ATOM 0 H GLY A 19 4.051 15.494 3.048 1.00 1.33 H new ATOM 0 HA2 GLY A 19 4.675 17.519 3.891 1.00 62.11 H new ATOM 0 HA3 GLY A 19 3.146 17.677 4.732 1.00 62.11 H new ATOM 286 N MET A 20 5.068 15.335 5.897 1.00 61.32 N ATOM 287 CA MET A 20 5.732 14.831 7.094 1.00 55.21 C ATOM 288 C MET A 20 7.248 14.898 6.944 1.00 60.13 C ATOM 289 O MET A 20 7.763 15.148 5.854 1.00 53.13 O ATOM 290 CB MET A 20 5.298 13.391 7.376 1.00 41.33 C ATOM 291 CG MET A 20 4.023 13.290 8.196 1.00 13.25 C ATOM 292 SD MET A 20 3.361 11.614 8.249 1.00 63.44 S ATOM 293 CE MET A 20 1.666 11.903 7.749 1.00 72.32 C ATOM 0 H MET A 20 4.972 14.650 5.148 1.00 61.32 H new ATOM 0 HA MET A 20 5.440 15.462 7.934 1.00 55.21 H new ATOM 0 HB2 MET A 20 5.153 12.872 6.429 1.00 41.33 H new ATOM 0 HB3 MET A 20 6.101 12.875 7.903 1.00 41.33 H new ATOM 0 HG2 MET A 20 4.222 13.630 9.212 1.00 13.25 H new ATOM 0 HG3 MET A 20 3.272 13.960 7.777 1.00 13.25 H new ATOM 0 HE1 MET A 20 1.018 11.869 8.624 1.00 72.32 H new ATOM 0 HE2 MET A 20 1.588 12.883 7.278 1.00 72.32 H new ATOM 0 HE3 MET A 20 1.360 11.134 7.040 1.00 72.32 H new ATOM 303 N ARG A 21 7.958 14.673 8.045 1.00 73.14 N ATOM 304 CA ARG A 21 9.415 14.709 8.035 1.00 42.22 C ATOM 305 C ARG A 21 9.995 13.378 8.503 1.00 23.20 C ATOM 306 O ARG A 21 10.547 12.616 7.709 1.00 22.41 O ATOM 307 CB ARG A 21 9.924 15.842 8.928 1.00 23.11 C ATOM 308 CG ARG A 21 9.775 17.221 8.307 1.00 14.24 C ATOM 309 CD ARG A 21 10.873 18.164 8.774 1.00 52.13 C ATOM 310 NE ARG A 21 11.192 19.173 7.767 1.00 15.44 N ATOM 311 CZ ARG A 21 12.212 20.017 7.870 1.00 25.12 C ATOM 312 NH1 ARG A 21 13.010 19.972 8.929 1.00 53.24 N ATOM 313 NH2 ARG A 21 12.438 20.907 6.913 1.00 40.35 N ATOM 0 H ARG A 21 7.547 14.464 8.955 1.00 73.14 H new ATOM 0 HA ARG A 21 9.742 14.888 7.011 1.00 42.22 H new ATOM 0 HB2 ARG A 21 9.383 15.819 9.874 1.00 23.11 H new ATOM 0 HB3 ARG A 21 10.975 15.668 9.158 1.00 23.11 H new ATOM 0 HG2 ARG A 21 9.804 17.137 7.221 1.00 14.24 H new ATOM 0 HG3 ARG A 21 8.802 17.636 8.569 1.00 14.24 H new ATOM 0 HD2 ARG A 21 10.561 18.657 9.695 1.00 52.13 H new ATOM 0 HD3 ARG A 21 11.769 17.589 9.008 1.00 52.13 H new ATOM 0 HE ARG A 21 10.599 19.233 6.939 1.00 15.44 H new ATOM 0 HH11 ARG A 21 12.841 19.288 9.666 1.00 53.24 H new ATOM 0 HH12 ARG A 21 13.793 20.621 9.006 1.00 53.24 H new ATOM 0 HH21 ARG A 21 11.828 20.944 6.096 1.00 40.35 H new ATOM 0 HH22 ARG A 21 13.222 21.555 6.994 1.00 40.35 H new ATOM 327 N PHE A 22 9.867 13.105 9.797 1.00 30.22 N ATOM 328 CA PHE A 22 10.380 11.866 10.372 1.00 53.42 C ATOM 329 C PHE A 22 9.791 10.652 9.660 1.00 64.05 C ATOM 330 O PHE A 22 8.965 10.787 8.759 1.00 52.15 O ATOM 331 CB PHE A 22 10.057 11.801 11.866 1.00 24.02 C ATOM 332 CG PHE A 22 11.033 12.555 12.723 1.00 24.14 C ATOM 333 CD1 PHE A 22 12.299 12.046 12.967 1.00 41.42 C ATOM 334 CD2 PHE A 22 10.685 13.772 13.286 1.00 10.14 C ATOM 335 CE1 PHE A 22 13.200 12.738 13.755 1.00 72.21 C ATOM 336 CE2 PHE A 22 11.582 14.468 14.075 1.00 55.21 C ATOM 337 CZ PHE A 22 12.840 13.950 14.311 1.00 70.15 C ATOM 0 H PHE A 22 9.413 13.725 10.468 1.00 30.22 H new ATOM 0 HA PHE A 22 11.462 11.854 10.240 1.00 53.42 H new ATOM 0 HB2 PHE A 22 9.056 12.201 12.031 1.00 24.02 H new ATOM 0 HB3 PHE A 22 10.040 10.758 12.181 1.00 24.02 H new ATOM 0 HD1 PHE A 22 12.585 11.098 12.537 1.00 41.42 H new ATOM 0 HD2 PHE A 22 9.702 14.182 13.107 1.00 10.14 H new ATOM 0 HE1 PHE A 22 14.184 12.331 13.936 1.00 72.21 H new ATOM 0 HE2 PHE A 22 11.299 15.417 14.507 1.00 55.21 H new ATOM 0 HZ PHE A 22 13.541 14.491 14.929 1.00 70.15 H new ATOM 347 N GLY A 23 10.225 9.464 10.071 1.00 44.31 N ATOM 348 CA GLY A 23 9.733 8.243 9.462 1.00 75.23 C ATOM 349 C GLY A 23 10.301 6.999 10.115 1.00 34.35 C ATOM 350 O GLY A 23 11.099 7.088 11.048 1.00 25.41 O ATOM 0 H GLY A 23 10.909 9.326 10.815 1.00 44.31 H new ATOM 0 HA2 GLY A 23 8.645 8.220 9.529 1.00 75.23 H new ATOM 0 HA3 GLY A 23 9.987 8.241 8.402 1.00 75.23 H new ATOM 354 N LYS A 24 9.887 5.834 9.627 1.00 0.31 N ATOM 355 CA LYS A 24 10.359 4.566 10.169 1.00 31.34 C ATOM 356 C LYS A 24 10.559 3.540 9.058 1.00 22.04 C ATOM 357 O LYS A 24 9.635 3.240 8.302 1.00 51.51 O ATOM 358 CB LYS A 24 9.365 4.028 11.202 1.00 64.33 C ATOM 359 CG LYS A 24 8.974 5.047 12.258 1.00 70.32 C ATOM 360 CD LYS A 24 10.102 5.286 13.247 1.00 22.11 C ATOM 361 CE LYS A 24 10.332 4.072 14.134 1.00 24.11 C ATOM 362 NZ LYS A 24 10.972 4.443 15.427 1.00 74.21 N ATOM 0 H LYS A 24 9.225 5.742 8.856 1.00 0.31 H new ATOM 0 HA LYS A 24 11.319 4.742 10.654 1.00 31.34 H new ATOM 0 HB2 LYS A 24 8.467 3.688 10.687 1.00 64.33 H new ATOM 0 HB3 LYS A 24 9.800 3.157 11.693 1.00 64.33 H new ATOM 0 HG2 LYS A 24 8.706 5.987 11.776 1.00 70.32 H new ATOM 0 HG3 LYS A 24 8.089 4.699 12.791 1.00 70.32 H new ATOM 0 HD2 LYS A 24 11.018 5.521 12.706 1.00 22.11 H new ATOM 0 HD3 LYS A 24 9.867 6.151 13.867 1.00 22.11 H new ATOM 0 HE2 LYS A 24 9.380 3.579 14.329 1.00 24.11 H new ATOM 0 HE3 LYS A 24 10.962 3.353 13.610 1.00 24.11 H new ATOM 0 HZ1 LYS A 24 11.112 3.588 16.003 1.00 74.21 H new ATOM 0 HZ2 LYS A 24 11.892 4.891 15.243 1.00 74.21 H new ATOM 0 HZ3 LYS A 24 10.359 5.109 15.939 1.00 74.21 H new ATOM 376 N CYS A 25 11.771 3.003 8.966 1.00 4.42 N ATOM 377 CA CYS A 25 12.093 2.010 7.949 1.00 42.23 C ATOM 378 C CYS A 25 11.998 0.598 8.518 1.00 30.40 C ATOM 379 O CYS A 25 12.742 0.233 9.428 1.00 33.11 O ATOM 380 CB CYS A 25 13.498 2.255 7.394 1.00 71.41 C ATOM 381 SG CYS A 25 14.089 0.952 6.266 1.00 52.13 S ATOM 0 H CYS A 25 12.547 3.239 9.584 1.00 4.42 H new ATOM 0 HA CYS A 25 11.368 2.106 7.141 1.00 42.23 H new ATOM 0 HB2 CYS A 25 13.508 3.209 6.867 1.00 71.41 H new ATOM 0 HB3 CYS A 25 14.196 2.344 8.227 1.00 71.41 H new ATOM 386 N MET A 26 11.078 -0.192 7.975 1.00 75.41 N ATOM 387 CA MET A 26 10.886 -1.565 8.428 1.00 70.44 C ATOM 388 C MET A 26 10.171 -2.394 7.365 1.00 41.43 C ATOM 389 O MET A 26 9.344 -1.877 6.615 1.00 40.03 O ATOM 390 CB MET A 26 10.086 -1.588 9.732 1.00 64.13 C ATOM 391 CG MET A 26 10.948 -1.442 10.975 1.00 30.45 C ATOM 392 SD MET A 26 10.131 -2.053 12.462 1.00 33.31 S ATOM 393 CE MET A 26 9.422 -0.539 13.105 1.00 21.33 C ATOM 0 H MET A 26 10.454 0.095 7.221 1.00 75.41 H new ATOM 0 HA MET A 26 11.868 -2.003 8.605 1.00 70.44 H new ATOM 0 HB2 MET A 26 9.351 -0.783 9.712 1.00 64.13 H new ATOM 0 HB3 MET A 26 9.531 -2.524 9.792 1.00 64.13 H new ATOM 0 HG2 MET A 26 11.883 -1.984 10.830 1.00 30.45 H new ATOM 0 HG3 MET A 26 11.206 -0.392 11.112 1.00 30.45 H new ATOM 0 HE1 MET A 26 8.882 -0.753 14.027 1.00 21.33 H new ATOM 0 HE2 MET A 26 10.218 0.178 13.308 1.00 21.33 H new ATOM 0 HE3 MET A 26 8.734 -0.119 12.371 1.00 21.33 H new ATOM 403 N ASN A 27 10.496 -3.681 7.306 1.00 3.02 N ATOM 404 CA ASN A 27 9.885 -4.580 6.334 1.00 63.20 C ATOM 405 C ASN A 27 10.089 -4.064 4.913 1.00 61.33 C ATOM 406 O ASN A 27 9.209 -4.194 4.061 1.00 4.50 O ATOM 407 CB ASN A 27 8.391 -4.737 6.622 1.00 31.12 C ATOM 408 CG ASN A 27 7.776 -5.900 5.868 1.00 54.24 C ATOM 409 OD1 ASN A 27 8.423 -6.924 5.648 1.00 53.21 O ATOM 410 ND2 ASN A 27 6.519 -5.746 5.467 1.00 40.04 N ATOM 0 H ASN A 27 11.179 -4.125 7.920 1.00 3.02 H new ATOM 0 HA ASN A 27 10.369 -5.553 6.421 1.00 63.20 H new ATOM 0 HB2 ASN A 27 8.243 -4.883 7.692 1.00 31.12 H new ATOM 0 HB3 ASN A 27 7.873 -3.817 6.351 1.00 31.12 H new ATOM 0 HD21 ASN A 27 6.052 -6.494 4.955 1.00 40.04 H new ATOM 0 HD22 ASN A 27 6.021 -4.880 5.672 1.00 40.04 H new ATOM 417 N LYS A 28 11.256 -3.479 4.663 1.00 33.41 N ATOM 418 CA LYS A 28 11.578 -2.945 3.345 1.00 31.12 C ATOM 419 C LYS A 28 10.607 -1.835 2.956 1.00 75.43 C ATOM 420 O LYS A 28 10.390 -1.572 1.773 1.00 65.14 O ATOM 421 CB LYS A 28 11.542 -4.060 2.297 1.00 11.05 C ATOM 422 CG LYS A 28 12.252 -5.329 2.735 1.00 22.22 C ATOM 423 CD LYS A 28 12.302 -6.355 1.615 1.00 1.21 C ATOM 424 CE LYS A 28 10.987 -7.109 1.491 1.00 22.22 C ATOM 425 NZ LYS A 28 11.175 -8.453 0.878 1.00 75.21 N ATOM 0 H LYS A 28 11.995 -3.363 5.357 1.00 33.41 H new ATOM 0 HA LYS A 28 12.584 -2.526 3.386 1.00 31.12 H new ATOM 0 HB2 LYS A 28 10.503 -4.296 2.065 1.00 11.05 H new ATOM 0 HB3 LYS A 28 11.999 -3.697 1.377 1.00 11.05 H new ATOM 0 HG2 LYS A 28 13.266 -5.088 3.054 1.00 22.22 H new ATOM 0 HG3 LYS A 28 11.739 -5.755 3.597 1.00 22.22 H new ATOM 0 HD2 LYS A 28 12.527 -5.856 0.672 1.00 1.21 H new ATOM 0 HD3 LYS A 28 13.111 -7.061 1.803 1.00 1.21 H new ATOM 0 HE2 LYS A 28 10.537 -7.219 2.478 1.00 22.22 H new ATOM 0 HE3 LYS A 28 10.291 -6.528 0.886 1.00 22.22 H new ATOM 0 HZ1 LYS A 28 10.256 -8.935 0.811 1.00 75.21 H new ATOM 0 HZ2 LYS A 28 11.581 -8.347 -0.074 1.00 75.21 H new ATOM 0 HZ3 LYS A 28 11.819 -9.017 1.468 1.00 75.21 H new ATOM 439 N LYS A 29 10.024 -1.186 3.958 1.00 30.52 N ATOM 440 CA LYS A 29 9.078 -0.103 3.722 1.00 54.15 C ATOM 441 C LYS A 29 9.320 1.052 4.688 1.00 34.23 C ATOM 442 O LYS A 29 9.586 0.839 5.872 1.00 73.14 O ATOM 443 CB LYS A 29 7.642 -0.611 3.867 1.00 35.42 C ATOM 444 CG LYS A 29 7.326 -1.805 2.983 1.00 65.43 C ATOM 445 CD LYS A 29 6.989 -1.375 1.565 1.00 34.40 C ATOM 446 CE LYS A 29 7.564 -2.339 0.538 1.00 2.33 C ATOM 447 NZ LYS A 29 6.610 -3.434 0.209 1.00 2.14 N ATOM 0 H LYS A 29 10.191 -1.392 4.943 1.00 30.52 H new ATOM 0 HA LYS A 29 9.227 0.260 2.705 1.00 54.15 H new ATOM 0 HB2 LYS A 29 7.465 -0.883 4.908 1.00 35.42 H new ATOM 0 HB3 LYS A 29 6.953 0.199 3.628 1.00 35.42 H new ATOM 0 HG2 LYS A 29 8.180 -2.482 2.966 1.00 65.43 H new ATOM 0 HG3 LYS A 29 6.488 -2.360 3.405 1.00 65.43 H new ATOM 0 HD2 LYS A 29 5.907 -1.320 1.448 1.00 34.40 H new ATOM 0 HD3 LYS A 29 7.380 -0.374 1.385 1.00 34.40 H new ATOM 0 HE2 LYS A 29 7.817 -1.793 -0.371 1.00 2.33 H new ATOM 0 HE3 LYS A 29 8.490 -2.767 0.921 1.00 2.33 H new ATOM 0 HZ1 LYS A 29 7.040 -4.351 0.445 1.00 2.14 H new ATOM 0 HZ2 LYS A 29 5.736 -3.309 0.758 1.00 2.14 H new ATOM 0 HZ3 LYS A 29 6.387 -3.407 -0.807 1.00 2.14 H new ATOM 461 N CYS A 30 9.224 2.275 4.178 1.00 64.13 N ATOM 462 CA CYS A 30 9.432 3.464 4.996 1.00 72.24 C ATOM 463 C CYS A 30 8.108 4.168 5.278 1.00 74.23 C ATOM 464 O CYS A 30 7.385 4.546 4.355 1.00 2.35 O ATOM 465 CB CYS A 30 10.395 4.426 4.298 1.00 2.33 C ATOM 466 SG CYS A 30 10.826 5.894 5.288 1.00 62.21 S ATOM 0 H CYS A 30 9.003 2.469 3.201 1.00 64.13 H new ATOM 0 HA CYS A 30 9.866 3.151 5.945 1.00 72.24 H new ATOM 0 HB2 CYS A 30 11.310 3.889 4.047 1.00 2.33 H new ATOM 0 HB3 CYS A 30 9.949 4.752 3.359 1.00 2.33 H new ATOM 471 N ARG A 31 7.796 4.340 6.558 1.00 24.33 N ATOM 472 CA ARG A 31 6.559 4.997 6.962 1.00 3.03 C ATOM 473 C ARG A 31 6.804 6.470 7.275 1.00 14.32 C ATOM 474 O ARG A 31 7.872 6.844 7.759 1.00 3.44 O ATOM 475 CB ARG A 31 5.961 4.298 8.184 1.00 34.40 C ATOM 476 CG ARG A 31 6.474 4.839 9.508 1.00 22.12 C ATOM 477 CD ARG A 31 5.556 5.917 10.063 1.00 22.31 C ATOM 478 NE ARG A 31 4.375 5.350 10.710 1.00 44.34 N ATOM 479 CZ ARG A 31 4.373 4.877 11.951 1.00 61.02 C ATOM 480 NH1 ARG A 31 5.483 4.902 12.676 1.00 51.44 N ATOM 481 NH2 ARG A 31 3.259 4.377 12.469 1.00 14.35 N ATOM 0 H ARG A 31 8.383 4.033 7.334 1.00 24.33 H new ATOM 0 HA ARG A 31 5.854 4.931 6.133 1.00 3.03 H new ATOM 0 HB2 ARG A 31 4.876 4.400 8.156 1.00 34.40 H new ATOM 0 HB3 ARG A 31 6.182 3.232 8.127 1.00 34.40 H new ATOM 0 HG2 ARG A 31 6.557 4.024 10.227 1.00 22.12 H new ATOM 0 HG3 ARG A 31 7.475 5.247 9.372 1.00 22.12 H new ATOM 0 HD2 ARG A 31 6.105 6.527 10.781 1.00 22.31 H new ATOM 0 HD3 ARG A 31 5.244 6.579 9.255 1.00 22.31 H new ATOM 0 HE ARG A 31 3.504 5.316 10.180 1.00 44.34 H new ATOM 0 HH11 ARG A 31 6.342 5.285 12.281 1.00 51.44 H new ATOM 0 HH12 ARG A 31 5.478 4.538 13.629 1.00 51.44 H new ATOM 0 HH21 ARG A 31 2.403 4.356 11.914 1.00 14.35 H new ATOM 0 HH22 ARG A 31 3.258 4.014 13.422 1.00 14.35 H new ATOM 495 N CYS A 32 5.806 7.303 6.995 1.00 65.42 N ATOM 496 CA CYS A 32 5.912 8.735 7.245 1.00 40.02 C ATOM 497 C CYS A 32 5.434 9.078 8.653 1.00 54.23 C ATOM 498 O CYS A 32 4.347 8.672 9.067 1.00 44.42 O ATOM 499 CB CYS A 32 5.096 9.516 6.213 1.00 60.44 C ATOM 500 SG CYS A 32 5.371 8.984 4.492 1.00 55.42 S ATOM 0 H CYS A 32 4.915 7.010 6.595 1.00 65.42 H new ATOM 0 HA CYS A 32 6.961 9.017 7.158 1.00 40.02 H new ATOM 0 HB2 CYS A 32 4.037 9.413 6.449 1.00 60.44 H new ATOM 0 HB3 CYS A 32 5.340 10.575 6.298 1.00 60.44 H new