USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 GLY N :NH3+ -130:sc= 0.0826 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -172:sc= 2.11 (180deg=1.75) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.014 USER MOD Single : A 8 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0216) USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.271) USER MOD Single : A 11 ASN : amide:sc= 0.0342 K(o=0.034,f=-8.6!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.06 X(o=-3.1,f=-3.1!) USER MOD Single : A 27 MET CE :methyl 177:sc= 0 (180deg=-0.00763) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.474 0.197 -3.019 1.00 0.00 N ATOM 2 CA GLY A 1 -11.622 0.155 -4.240 1.00 0.00 C ATOM 3 C GLY A 1 -10.169 -0.109 -3.830 1.00 0.00 C ATOM 4 O GLY A 1 -9.910 -0.663 -2.778 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.298 -0.424 -3.149 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.922 -0.127 -2.199 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.798 1.172 -2.855 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.970 -0.627 -4.915 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.694 1.098 -4.781 1.00 0.00 H new ATOM 10 N CYS A 2 -9.220 0.280 -4.646 1.00 0.00 N ATOM 11 CA CYS A 2 -7.786 0.047 -4.290 1.00 0.00 C ATOM 12 C CYS A 2 -6.872 1.011 -5.060 1.00 0.00 C ATOM 13 O CYS A 2 -7.221 1.491 -6.124 1.00 0.00 O ATOM 14 CB CYS A 2 -7.505 -1.403 -4.706 1.00 0.00 C ATOM 15 SG CYS A 2 -7.370 -1.507 -6.512 1.00 0.00 S ATOM 0 H CYS A 2 -9.375 0.747 -5.539 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.597 0.216 -3.230 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.582 -1.752 -4.242 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.305 -2.054 -4.354 1.00 0.00 H new ATOM 20 N LYS A 3 -5.705 1.287 -4.533 1.00 0.00 N ATOM 21 CA LYS A 3 -4.751 2.207 -5.238 1.00 0.00 C ATOM 22 C LYS A 3 -3.431 1.478 -5.520 1.00 0.00 C ATOM 23 O LYS A 3 -3.300 0.297 -5.257 1.00 0.00 O ATOM 24 CB LYS A 3 -4.517 3.397 -4.299 1.00 0.00 C ATOM 25 CG LYS A 3 -5.860 4.007 -3.886 1.00 0.00 C ATOM 26 CD LYS A 3 -5.705 4.767 -2.561 1.00 0.00 C ATOM 27 CE LYS A 3 -6.920 5.679 -2.350 1.00 0.00 C ATOM 28 NZ LYS A 3 -6.786 6.215 -0.966 1.00 0.00 N ATOM 0 H LYS A 3 -5.369 0.916 -3.644 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.153 2.540 -6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.968 3.072 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.904 4.149 -4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.216 4.683 -4.663 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.608 3.222 -3.779 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.617 4.063 -1.734 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.790 5.359 -2.574 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.936 6.486 -3.083 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.851 5.124 -2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.649 6.735 -0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.646 5.428 -0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.969 6.857 -0.920 1.00 0.00 H new ATOM 42 N LEU A 4 -2.460 2.169 -6.063 1.00 0.00 N ATOM 43 CA LEU A 4 -1.147 1.520 -6.380 1.00 0.00 C ATOM 44 C LEU A 4 -0.146 1.754 -5.228 1.00 0.00 C ATOM 45 O LEU A 4 -0.448 1.483 -4.084 1.00 0.00 O ATOM 46 CB LEU A 4 -0.683 2.178 -7.691 1.00 0.00 C ATOM 47 CG LEU A 4 -1.457 1.603 -8.886 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.350 0.079 -8.881 1.00 0.00 C ATOM 49 CD2 LEU A 4 -2.930 2.010 -8.801 1.00 0.00 C ATOM 0 H LEU A 4 -2.519 3.159 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.226 0.439 -6.493 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.835 3.256 -7.637 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.386 2.013 -7.829 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.029 1.996 -9.808 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.900 -0.327 -9.730 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.302 -0.212 -8.954 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.771 -0.312 -7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.471 1.598 -9.653 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.361 1.625 -7.877 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.008 3.097 -8.813 1.00 0.00 H new ATOM 61 N THR A 5 1.042 2.234 -5.515 1.00 0.00 N ATOM 62 CA THR A 5 2.049 2.451 -4.432 1.00 0.00 C ATOM 63 C THR A 5 1.949 3.878 -3.868 1.00 0.00 C ATOM 64 O THR A 5 1.386 4.092 -2.811 1.00 0.00 O ATOM 65 CB THR A 5 3.419 2.192 -5.095 1.00 0.00 C ATOM 66 OG1 THR A 5 3.256 1.394 -6.268 1.00 0.00 O ATOM 67 CG2 THR A 5 4.338 1.459 -4.116 1.00 0.00 C ATOM 0 H THR A 5 1.355 2.484 -6.453 1.00 0.00 H new ATOM 0 HA THR A 5 1.889 1.787 -3.582 1.00 0.00 H new ATOM 0 HB THR A 5 3.860 3.150 -5.368 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.131 1.237 -6.681 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.303 1.279 -4.589 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.479 2.069 -3.224 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.887 0.507 -3.837 1.00 0.00 H new ATOM 75 N PHE A 6 2.484 4.860 -4.546 1.00 0.00 N ATOM 76 CA PHE A 6 2.419 6.260 -4.020 1.00 0.00 C ATOM 77 C PHE A 6 1.009 6.860 -4.154 1.00 0.00 C ATOM 78 O PHE A 6 0.852 8.025 -4.468 1.00 0.00 O ATOM 79 CB PHE A 6 3.428 7.072 -4.847 1.00 0.00 C ATOM 80 CG PHE A 6 4.766 7.146 -4.128 1.00 0.00 C ATOM 81 CD1 PHE A 6 4.825 7.235 -2.727 1.00 0.00 C ATOM 82 CD2 PHE A 6 5.951 7.128 -4.871 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.068 7.302 -2.083 1.00 0.00 C ATOM 84 CE2 PHE A 6 7.187 7.196 -4.226 1.00 0.00 C ATOM 85 CZ PHE A 6 7.243 7.284 -2.833 1.00 0.00 C ATOM 0 H PHE A 6 2.963 4.755 -5.440 1.00 0.00 H new ATOM 0 HA PHE A 6 2.655 6.278 -2.956 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.559 6.612 -5.826 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.043 8.078 -5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.914 7.252 -2.147 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.909 7.061 -5.948 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.116 7.368 -1.006 1.00 0.00 H new ATOM 0 HE2 PHE A 6 8.099 7.181 -4.804 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.200 7.338 -2.335 1.00 0.00 H new ATOM 95 N TRP A 7 -0.017 6.096 -3.873 1.00 0.00 N ATOM 96 CA TRP A 7 -1.399 6.641 -3.936 1.00 0.00 C ATOM 97 C TRP A 7 -1.870 6.894 -2.505 1.00 0.00 C ATOM 98 O TRP A 7 -2.042 5.958 -1.751 1.00 0.00 O ATOM 99 CB TRP A 7 -2.241 5.545 -4.588 1.00 0.00 C ATOM 100 CG TRP A 7 -1.917 5.465 -6.040 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.673 5.352 -6.553 1.00 0.00 C ATOM 102 CD2 TRP A 7 -2.829 5.478 -7.171 1.00 0.00 C ATOM 103 NE1 TRP A 7 -0.760 5.323 -7.930 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.070 5.393 -8.359 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.225 5.561 -7.284 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -2.677 5.392 -9.614 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -4.838 5.558 -8.545 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.069 5.476 -9.705 1.00 0.00 C ATOM 0 H TRP A 7 0.048 5.115 -3.602 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.470 7.573 -4.497 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.044 4.587 -4.108 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.301 5.758 -4.453 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.240 5.294 -5.980 1.00 0.00 H new ATOM 0 HE1 TRP A 7 0.044 5.258 -8.554 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.832 5.628 -6.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.076 5.327 -10.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.914 5.620 -8.618 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -4.548 5.477 -10.673 1.00 0.00 H new ATOM 119 N LYS A 8 -2.044 8.145 -2.127 1.00 0.00 N ATOM 120 CA LYS A 8 -2.479 8.480 -0.725 1.00 0.00 C ATOM 121 C LYS A 8 -3.378 7.372 -0.173 1.00 0.00 C ATOM 122 O LYS A 8 -4.534 7.257 -0.541 1.00 0.00 O ATOM 123 CB LYS A 8 -3.253 9.801 -0.838 1.00 0.00 C ATOM 124 CG LYS A 8 -2.322 10.979 -0.526 1.00 0.00 C ATOM 125 CD LYS A 8 -1.601 11.422 -1.805 1.00 0.00 C ATOM 126 CE LYS A 8 -1.623 12.957 -1.914 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.994 13.305 -2.393 1.00 0.00 N ATOM 0 H LYS A 8 -1.902 8.953 -2.733 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.632 8.571 -0.045 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.664 9.907 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.096 9.799 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.896 11.809 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.594 10.689 0.231 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.571 11.064 -1.795 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.084 10.980 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.415 13.422 -0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.863 13.312 -2.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.926 13.823 -3.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.543 12.434 -2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.468 13.901 -1.685 1.00 0.00 H new ATOM 141 N CYS A 9 -2.835 6.534 0.666 1.00 0.00 N ATOM 142 CA CYS A 9 -3.643 5.396 1.207 1.00 0.00 C ATOM 143 C CYS A 9 -3.902 5.550 2.709 1.00 0.00 C ATOM 144 O CYS A 9 -3.180 6.235 3.413 1.00 0.00 O ATOM 145 CB CYS A 9 -2.797 4.149 0.901 1.00 0.00 C ATOM 146 SG CYS A 9 -2.580 3.135 2.390 1.00 0.00 S ATOM 0 H CYS A 9 -1.873 6.584 1.001 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.634 5.342 0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.279 3.559 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.823 4.451 0.516 1.00 0.00 H new ATOM 151 N LYS A 10 -4.933 4.904 3.194 1.00 0.00 N ATOM 152 CA LYS A 10 -5.266 4.967 4.645 1.00 0.00 C ATOM 153 C LYS A 10 -4.761 3.694 5.334 1.00 0.00 C ATOM 154 O LYS A 10 -4.086 3.750 6.342 1.00 0.00 O ATOM 155 CB LYS A 10 -6.793 5.044 4.703 1.00 0.00 C ATOM 156 CG LYS A 10 -7.216 6.209 5.600 1.00 0.00 C ATOM 157 CD LYS A 10 -7.207 5.757 7.066 1.00 0.00 C ATOM 158 CE LYS A 10 -7.958 6.775 7.934 1.00 0.00 C ATOM 159 NZ LYS A 10 -7.094 7.991 7.947 1.00 0.00 N ATOM 0 H LYS A 10 -5.564 4.329 2.636 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.806 5.817 5.148 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.198 5.179 3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.200 4.109 5.089 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.538 7.051 5.464 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.212 6.554 5.321 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.674 4.776 7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.180 5.655 7.417 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.942 6.996 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.115 6.393 8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.434 8.651 8.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.113 7.718 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.132 8.454 7.016 1.00 0.00 H new ATOM 173 N ASN A 11 -5.071 2.546 4.785 1.00 0.00 N ATOM 174 CA ASN A 11 -4.594 1.267 5.396 1.00 0.00 C ATOM 175 C ASN A 11 -3.714 0.519 4.382 1.00 0.00 C ATOM 176 O ASN A 11 -3.825 0.711 3.188 1.00 0.00 O ATOM 177 CB ASN A 11 -5.868 0.488 5.761 1.00 0.00 C ATOM 178 CG ASN A 11 -5.954 -0.824 4.981 1.00 0.00 C ATOM 179 OD1 ASN A 11 -5.344 -1.809 5.346 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.677 -0.872 3.905 1.00 0.00 N ATOM 0 H ASN A 11 -5.633 2.439 3.941 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.979 1.415 6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.877 0.280 6.831 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.745 1.099 5.548 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.733 -1.736 3.366 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.190 -0.045 3.598 1.00 0.00 H new ATOM 187 N LYS A 12 -2.823 -0.315 4.848 1.00 0.00 N ATOM 188 CA LYS A 12 -1.909 -1.045 3.912 1.00 0.00 C ATOM 189 C LYS A 12 -2.682 -1.922 2.904 1.00 0.00 C ATOM 190 O LYS A 12 -2.271 -2.060 1.770 1.00 0.00 O ATOM 191 CB LYS A 12 -0.994 -1.887 4.819 1.00 0.00 C ATOM 192 CG LYS A 12 -1.774 -3.046 5.458 1.00 0.00 C ATOM 193 CD LYS A 12 -1.247 -3.303 6.880 1.00 0.00 C ATOM 194 CE LYS A 12 -1.676 -4.701 7.351 1.00 0.00 C ATOM 195 NZ LYS A 12 -1.386 -4.736 8.817 1.00 0.00 N ATOM 0 H LYS A 12 -2.686 -0.525 5.837 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.339 -0.352 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.161 -2.281 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.568 -1.256 5.599 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.837 -2.807 5.491 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.668 -3.946 4.852 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.160 -3.222 6.895 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.632 -2.545 7.563 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.735 -4.873 7.156 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.124 -5.479 6.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.656 -5.664 9.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.370 -4.578 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.930 -3.991 9.296 1.00 0.00 H new ATOM 209 N LYS A 13 -3.793 -2.500 3.293 1.00 0.00 N ATOM 210 CA LYS A 13 -4.565 -3.355 2.326 1.00 0.00 C ATOM 211 C LYS A 13 -5.377 -2.486 1.343 1.00 0.00 C ATOM 212 O LYS A 13 -6.106 -3.001 0.515 1.00 0.00 O ATOM 213 CB LYS A 13 -5.507 -4.218 3.180 1.00 0.00 C ATOM 214 CG LYS A 13 -5.309 -5.703 2.840 1.00 0.00 C ATOM 215 CD LYS A 13 -5.475 -6.552 4.110 1.00 0.00 C ATOM 216 CE LYS A 13 -6.874 -7.191 4.143 1.00 0.00 C ATOM 217 NZ LYS A 13 -6.769 -8.448 3.342 1.00 0.00 N ATOM 0 H LYS A 13 -4.198 -2.421 4.226 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.893 -3.967 1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.309 -4.049 4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.542 -3.930 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.033 -6.013 2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.318 -5.859 2.413 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.711 -7.329 4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.330 -5.930 4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.182 -7.405 5.167 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.620 -6.519 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.691 -8.928 3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.484 -8.217 2.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.059 -9.075 3.771 1.00 0.00 H new ATOM 231 N GLU A 14 -5.266 -1.177 1.424 1.00 0.00 N ATOM 232 CA GLU A 14 -6.029 -0.294 0.495 1.00 0.00 C ATOM 233 C GLU A 14 -5.416 -0.336 -0.914 1.00 0.00 C ATOM 234 O GLU A 14 -6.107 -0.192 -1.903 1.00 0.00 O ATOM 235 CB GLU A 14 -5.901 1.110 1.096 1.00 0.00 C ATOM 236 CG GLU A 14 -6.693 2.093 0.243 1.00 0.00 C ATOM 237 CD GLU A 14 -7.068 3.314 1.074 1.00 0.00 C ATOM 238 OE1 GLU A 14 -7.871 3.173 1.973 1.00 0.00 O ATOM 239 OE2 GLU A 14 -6.544 4.374 0.796 1.00 0.00 O ATOM 0 H GLU A 14 -4.677 -0.687 2.097 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.069 -0.605 0.392 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -6.274 1.116 2.120 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.853 1.407 1.137 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.102 2.397 -0.621 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -7.593 1.613 -0.140 1.00 0.00 H new ATOM 246 N CYS A 15 -4.131 -0.531 -1.014 1.00 0.00 N ATOM 247 CA CYS A 15 -3.488 -0.585 -2.364 1.00 0.00 C ATOM 248 C CYS A 15 -3.749 -1.951 -3.004 1.00 0.00 C ATOM 249 O CYS A 15 -3.562 -2.973 -2.374 1.00 0.00 O ATOM 250 CB CYS A 15 -1.996 -0.365 -2.108 1.00 0.00 C ATOM 251 SG CYS A 15 -1.771 1.247 -1.298 1.00 0.00 S ATOM 0 H CYS A 15 -3.497 -0.655 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.883 0.165 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.600 -1.162 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.444 -0.396 -3.047 1.00 0.00 H new ATOM 256 N CYS A 16 -4.185 -1.977 -4.244 1.00 0.00 N ATOM 257 CA CYS A 16 -4.462 -3.288 -4.933 1.00 0.00 C ATOM 258 C CYS A 16 -3.257 -4.207 -4.758 1.00 0.00 C ATOM 259 O CYS A 16 -3.364 -5.278 -4.192 1.00 0.00 O ATOM 260 CB CYS A 16 -4.683 -2.943 -6.412 1.00 0.00 C ATOM 261 SG CYS A 16 -6.412 -3.255 -6.855 1.00 0.00 S ATOM 0 H CYS A 16 -4.362 -1.148 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.330 -3.803 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.433 -1.898 -6.594 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.022 -3.542 -7.039 1.00 0.00 H new ATOM 266 N GLY A 17 -2.102 -3.781 -5.191 1.00 0.00 N ATOM 267 CA GLY A 17 -0.892 -4.615 -4.985 1.00 0.00 C ATOM 268 C GLY A 17 -0.526 -4.471 -3.512 1.00 0.00 C ATOM 269 O GLY A 17 -0.043 -3.438 -3.104 1.00 0.00 O ATOM 0 H GLY A 17 -1.948 -2.897 -5.675 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.089 -5.657 -5.238 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.075 -4.281 -5.624 1.00 0.00 H new ATOM 273 N TRP A 18 -0.811 -5.474 -2.714 1.00 0.00 N ATOM 274 CA TRP A 18 -0.538 -5.408 -1.233 1.00 0.00 C ATOM 275 C TRP A 18 0.775 -4.679 -0.930 1.00 0.00 C ATOM 276 O TRP A 18 1.838 -5.273 -0.846 1.00 0.00 O ATOM 277 CB TRP A 18 -0.486 -6.865 -0.770 1.00 0.00 C ATOM 278 CG TRP A 18 -1.874 -7.428 -0.754 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.990 -6.742 -0.404 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.317 -8.772 -1.104 1.00 0.00 C ATOM 281 NE1 TRP A 18 -4.085 -7.578 -0.516 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.723 -8.839 -0.945 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.644 -9.927 -1.541 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.435 -10.009 -1.208 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.358 -11.108 -1.808 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.751 -11.147 -1.643 1.00 0.00 C ATOM 0 H TRP A 18 -1.228 -6.351 -3.027 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.309 -4.843 -0.709 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.148 -7.449 -1.438 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -0.044 -6.927 0.225 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -3.019 -5.709 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -5.043 -7.297 -0.307 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.572 -9.906 -1.672 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.507 -10.035 -1.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -1.832 -11.990 -2.142 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.294 -12.057 -1.852 1.00 0.00 H new ATOM 297 N ASN A 19 0.678 -3.389 -0.759 1.00 0.00 N ATOM 298 CA ASN A 19 1.868 -2.549 -0.456 1.00 0.00 C ATOM 299 C ASN A 19 1.837 -2.144 1.023 1.00 0.00 C ATOM 300 O ASN A 19 0.886 -2.420 1.729 1.00 0.00 O ATOM 301 CB ASN A 19 1.689 -1.300 -1.326 1.00 0.00 C ATOM 302 CG ASN A 19 2.841 -1.170 -2.323 1.00 0.00 C ATOM 303 OD1 ASN A 19 2.663 -1.372 -3.509 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.012 -0.802 -1.896 1.00 0.00 N ATOM 0 H ASN A 19 -0.199 -2.871 -0.819 1.00 0.00 H new ATOM 0 HA ASN A 19 2.808 -3.065 -0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.742 -1.356 -1.862 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.646 -0.413 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.781 -0.683 -2.555 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.162 -0.632 -0.901 1.00 0.00 H new ATOM 311 N ALA A 20 2.852 -1.468 1.494 1.00 0.00 N ATOM 312 CA ALA A 20 2.862 -1.031 2.920 1.00 0.00 C ATOM 313 C ALA A 20 2.604 0.471 2.986 1.00 0.00 C ATOM 314 O ALA A 20 3.364 1.260 2.455 1.00 0.00 O ATOM 315 CB ALA A 20 4.266 -1.354 3.439 1.00 0.00 C ATOM 0 H ALA A 20 3.674 -1.200 0.953 1.00 0.00 H new ATOM 0 HA ALA A 20 2.095 -1.528 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.344 -1.058 4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.449 -2.425 3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.005 -0.810 2.851 1.00 0.00 H new ATOM 321 N CYS A 21 1.558 0.879 3.647 1.00 0.00 N ATOM 322 CA CYS A 21 1.287 2.339 3.751 1.00 0.00 C ATOM 323 C CYS A 21 2.201 2.899 4.838 1.00 0.00 C ATOM 324 O CYS A 21 1.953 2.725 6.017 1.00 0.00 O ATOM 325 CB CYS A 21 -0.192 2.459 4.128 1.00 0.00 C ATOM 326 SG CYS A 21 -0.920 3.879 3.272 1.00 0.00 S ATOM 0 H CYS A 21 0.885 0.272 4.115 1.00 0.00 H new ATOM 0 HA CYS A 21 1.479 2.893 2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.723 1.546 3.857 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.295 2.579 5.206 1.00 0.00 H new ATOM 331 N ALA A 22 3.282 3.520 4.446 1.00 0.00 N ATOM 332 CA ALA A 22 4.248 4.045 5.455 1.00 0.00 C ATOM 333 C ALA A 22 4.391 5.567 5.365 1.00 0.00 C ATOM 334 O ALA A 22 3.914 6.285 6.219 1.00 0.00 O ATOM 335 CB ALA A 22 5.577 3.365 5.118 1.00 0.00 C ATOM 0 H ALA A 22 3.537 3.686 3.473 1.00 0.00 H new ATOM 0 HA ALA A 22 3.914 3.835 6.471 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.344 3.699 5.817 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.462 2.284 5.194 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.873 3.628 4.102 1.00 0.00 H new ATOM 341 N LEU A 23 5.053 6.066 4.350 1.00 0.00 N ATOM 342 CA LEU A 23 5.240 7.551 4.227 1.00 0.00 C ATOM 343 C LEU A 23 3.924 8.212 3.775 1.00 0.00 C ATOM 344 O LEU A 23 3.892 8.934 2.802 1.00 0.00 O ATOM 345 CB LEU A 23 6.332 7.766 3.154 1.00 0.00 C ATOM 346 CG LEU A 23 7.580 6.869 3.366 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.702 6.380 4.816 1.00 0.00 C ATOM 348 CD2 LEU A 23 7.498 5.654 2.441 1.00 0.00 C ATOM 0 H LEU A 23 5.472 5.514 3.602 1.00 0.00 H new ATOM 0 HA LEU A 23 5.527 7.994 5.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.910 7.564 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.639 8.812 3.161 1.00 0.00 H new ATOM 0 HG LEU A 23 8.458 7.472 3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.590 5.756 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.784 7.238 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.818 5.799 5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 23 8.375 5.024 2.590 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.598 5.083 2.669 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.463 5.988 1.404 1.00 0.00 H new ATOM 360 N GLY A 24 2.836 7.957 4.464 1.00 0.00 N ATOM 361 CA GLY A 24 1.525 8.556 4.058 1.00 0.00 C ATOM 362 C GLY A 24 1.001 7.883 2.775 1.00 0.00 C ATOM 363 O GLY A 24 -0.040 8.247 2.260 1.00 0.00 O ATOM 0 H GLY A 24 2.800 7.360 5.290 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.799 8.436 4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.643 9.627 3.892 1.00 0.00 H new ATOM 367 N ILE A 25 1.710 6.905 2.252 1.00 0.00 N ATOM 368 CA ILE A 25 1.255 6.216 1.003 1.00 0.00 C ATOM 369 C ILE A 25 1.794 4.780 0.984 1.00 0.00 C ATOM 370 O ILE A 25 2.474 4.359 1.905 1.00 0.00 O ATOM 371 CB ILE A 25 1.854 7.007 -0.174 1.00 0.00 C ATOM 372 CG1 ILE A 25 2.218 8.440 0.231 1.00 0.00 C ATOM 373 CG2 ILE A 25 0.830 7.060 -1.293 1.00 0.00 C ATOM 374 CD1 ILE A 25 2.795 9.184 -0.976 1.00 0.00 C ATOM 0 H ILE A 25 2.586 6.556 2.640 1.00 0.00 H new ATOM 0 HA ILE A 25 0.167 6.177 0.943 1.00 0.00 H new ATOM 0 HB ILE A 25 2.766 6.504 -0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.335 8.959 0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.945 8.426 1.043 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.240 7.618 -2.135 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.587 6.047 -1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -0.074 7.554 -0.936 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.053 10.203 -0.686 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.689 8.669 -1.327 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.054 9.211 -1.775 1.00 0.00 H new ATOM 386 N CYS A 26 1.535 4.031 -0.061 1.00 0.00 N ATOM 387 CA CYS A 26 2.079 2.634 -0.118 1.00 0.00 C ATOM 388 C CYS A 26 3.506 2.682 -0.662 1.00 0.00 C ATOM 389 O CYS A 26 3.759 3.301 -1.676 1.00 0.00 O ATOM 390 CB CYS A 26 1.169 1.856 -1.072 1.00 0.00 C ATOM 391 SG CYS A 26 -0.137 1.023 -0.135 1.00 0.00 S ATOM 0 H CYS A 26 0.979 4.319 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 26 2.103 2.160 0.863 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.728 2.534 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.753 1.123 -1.629 1.00 0.00 H new ATOM 396 N MET A 27 4.451 2.057 -0.003 1.00 0.00 N ATOM 397 CA MET A 27 5.857 2.114 -0.514 1.00 0.00 C ATOM 398 C MET A 27 6.699 0.905 -0.074 1.00 0.00 C ATOM 399 O MET A 27 7.124 0.130 -0.905 1.00 0.00 O ATOM 400 CB MET A 27 6.430 3.411 0.062 1.00 0.00 C ATOM 401 CG MET A 27 6.449 4.486 -1.020 1.00 0.00 C ATOM 402 SD MET A 27 8.140 4.668 -1.641 1.00 0.00 S ATOM 403 CE MET A 27 7.915 3.774 -3.199 1.00 0.00 C ATOM 0 H MET A 27 4.314 1.518 0.852 1.00 0.00 H new ATOM 0 HA MET A 27 5.876 2.089 -1.604 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.828 3.743 0.908 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.439 3.240 0.437 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.777 4.213 -1.833 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.092 5.433 -0.616 1.00 0.00 H new ATOM 0 HE1 MET A 27 8.839 3.810 -3.776 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.659 2.736 -2.989 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.111 4.237 -3.771 1.00 0.00 H new ATOM 413 N PRO A 28 6.953 0.800 1.214 1.00 0.00 N ATOM 414 CA PRO A 28 7.805 -0.308 1.748 1.00 0.00 C ATOM 415 C PRO A 28 7.171 -1.712 1.599 1.00 0.00 C ATOM 416 O PRO A 28 7.086 -2.460 2.558 1.00 0.00 O ATOM 417 CB PRO A 28 7.990 0.071 3.218 1.00 0.00 C ATOM 418 CG PRO A 28 6.820 0.936 3.546 1.00 0.00 C ATOM 419 CD PRO A 28 6.486 1.689 2.289 1.00 0.00 C ATOM 0 HA PRO A 28 8.740 -0.396 1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.016 -0.814 3.853 1.00 0.00 H new ATOM 0 HB3 PRO A 28 8.929 0.602 3.373 1.00 0.00 H new ATOM 0 HG2 PRO A 28 5.973 0.335 3.876 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.060 1.622 4.358 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.416 1.883 2.211 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.989 2.656 2.256 1.00 0.00 H new ATOM 427 N ARG A 29 6.767 -2.087 0.406 1.00 0.00 N ATOM 428 CA ARG A 29 6.182 -3.444 0.177 1.00 0.00 C ATOM 429 C ARG A 29 5.879 -3.646 -1.315 1.00 0.00 C ATOM 430 O ARG A 29 5.477 -4.736 -1.674 1.00 0.00 O ATOM 431 CB ARG A 29 4.890 -3.489 0.981 1.00 0.00 C ATOM 432 CG ARG A 29 4.650 -4.915 1.475 1.00 0.00 C ATOM 433 CD ARG A 29 4.565 -4.928 3.004 1.00 0.00 C ATOM 434 NE ARG A 29 5.950 -4.607 3.474 1.00 0.00 N ATOM 435 CZ ARG A 29 6.544 -5.317 4.410 1.00 0.00 C ATOM 436 NH1 ARG A 29 5.951 -6.342 4.977 1.00 0.00 N ATOM 437 NH2 ARG A 29 7.750 -4.980 4.785 1.00 0.00 N ATOM 438 OXT ARG A 29 6.058 -2.707 -2.070 1.00 0.00 O ATOM 0 H ARG A 29 6.820 -1.501 -0.427 1.00 0.00 H new ATOM 0 HA ARG A 29 6.872 -4.230 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.951 -2.805 1.827 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.053 -3.160 0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.727 -5.307 1.047 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.458 -5.566 1.141 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.846 -4.193 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 29 4.239 -5.901 3.373 1.00 0.00 H new ATOM 0 HE ARG A 29 6.446 -3.818 3.058 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.007 -6.605 4.695 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.434 -6.875 5.700 1.00 0.00 H new ATOM 0 HH21 ARG A 29 8.213 -4.180 4.354 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.228 -5.517 5.509 1.00 0.00 H new TER 452 ARG A 29