USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 224 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 4 SER OG : rot -109:sc= 0.00606 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot -51:sc= 0.413 USER MOD Single : A 33 ASN : amide:sc= -0.0917 K(o=-0.092,f=-3.5!) USER MOD Single : A 35 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00357) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0983 USER MOD ----------------------------------------------------------------- ATOM 28 N GLU A 3 11.718 7.830 2.595 1.00 0.00 N ATOM 29 CA GLU A 3 11.476 7.117 1.345 1.00 0.00 C ATOM 30 C GLU A 3 10.016 7.377 0.970 1.00 0.00 C ATOM 31 O GLU A 3 9.118 7.099 1.759 1.00 0.00 O ATOM 32 CB GLU A 3 11.793 5.627 1.515 1.00 0.00 C ATOM 33 CG GLU A 3 11.530 4.757 0.271 1.00 0.00 C ATOM 34 CD GLU A 3 10.059 4.354 0.102 1.00 0.00 C ATOM 35 OE1 GLU A 3 9.528 3.715 1.036 1.00 0.00 O ATOM 36 OE2 GLU A 3 9.493 4.677 -0.967 1.00 0.00 O ATOM 0 HA GLU A 3 12.124 7.466 0.541 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.841 5.524 1.796 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.201 5.238 2.343 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.853 5.300 -0.617 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.140 3.856 0.333 1.00 0.00 H new ATOM 43 N SER A 4 9.805 7.979 -0.203 1.00 0.00 N ATOM 44 CA SER A 4 8.541 8.588 -0.619 1.00 0.00 C ATOM 45 C SER A 4 7.823 7.727 -1.665 1.00 0.00 C ATOM 46 O SER A 4 8.457 7.018 -2.447 1.00 0.00 O ATOM 47 CB SER A 4 8.812 9.995 -1.178 1.00 0.00 C ATOM 48 OG SER A 4 9.365 10.836 -0.185 1.00 0.00 O ATOM 0 H SER A 4 10.534 8.058 -0.912 1.00 0.00 H new ATOM 0 HA SER A 4 7.888 8.660 0.251 1.00 0.00 H new ATOM 0 HB2 SER A 4 9.495 9.929 -2.025 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.883 10.428 -1.550 1.00 0.00 H new ATOM 0 HG SER A 4 8.703 11.509 0.080 1.00 0.00 H new ATOM 54 N GLY A 5 6.486 7.819 -1.684 1.00 0.00 N ATOM 55 CA GLY A 5 5.634 7.121 -2.632 1.00 0.00 C ATOM 56 C GLY A 5 4.163 7.474 -2.372 1.00 0.00 C ATOM 57 O GLY A 5 3.564 6.781 -1.556 1.00 0.00 O ATOM 0 H GLY A 5 5.965 8.395 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.908 7.395 -3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.780 6.045 -2.541 1.00 0.00 H new ATOM 61 N PRO A 6 3.609 8.525 -3.031 1.00 0.00 N ATOM 62 CA PRO A 6 2.264 9.105 -2.933 1.00 0.00 C ATOM 63 C PRO A 6 1.118 8.173 -2.526 1.00 0.00 C ATOM 64 O PRO A 6 0.252 7.779 -3.304 1.00 0.00 O ATOM 65 CB PRO A 6 2.045 9.855 -4.246 1.00 0.00 C ATOM 66 CG PRO A 6 3.429 10.470 -4.443 1.00 0.00 C ATOM 67 CD PRO A 6 4.373 9.383 -3.915 1.00 0.00 C ATOM 0 HA PRO A 6 2.232 9.773 -2.072 1.00 0.00 H new ATOM 0 HB2 PRO A 6 1.766 9.190 -5.063 1.00 0.00 H new ATOM 0 HB3 PRO A 6 1.262 10.610 -4.168 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.623 10.698 -5.491 1.00 0.00 H new ATOM 0 HG3 PRO A 6 3.538 11.402 -3.889 1.00 0.00 H new ATOM 0 HD2 PRO A 6 4.791 8.806 -4.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.212 9.831 -3.382 1.00 0.00 H new ATOM 75 N CYS A 7 1.187 7.876 -1.234 1.00 0.00 N ATOM 76 CA CYS A 7 0.465 6.915 -0.417 1.00 0.00 C ATOM 77 C CYS A 7 0.901 7.281 0.993 1.00 0.00 C ATOM 78 O CYS A 7 0.112 7.836 1.752 1.00 0.00 O ATOM 79 CB CYS A 7 0.869 5.497 -0.871 1.00 0.00 C ATOM 80 SG CYS A 7 -0.250 4.143 -0.455 1.00 0.00 S ATOM 0 H CYS A 7 1.853 8.384 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.622 6.933 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.992 5.512 -1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.845 5.271 -0.442 1.00 0.00 H new ATOM 85 N CYS A 8 2.210 7.176 1.256 1.00 0.00 N ATOM 86 CA CYS A 8 2.839 8.115 2.168 1.00 0.00 C ATOM 87 C CYS A 8 2.693 9.498 1.528 1.00 0.00 C ATOM 88 O CYS A 8 3.258 9.727 0.458 1.00 0.00 O ATOM 89 CB CYS A 8 4.306 7.785 2.371 1.00 0.00 C ATOM 90 SG CYS A 8 4.595 6.183 3.145 1.00 0.00 S ATOM 0 H CYS A 8 2.831 6.470 0.860 1.00 0.00 H new ATOM 0 HA CYS A 8 2.367 8.073 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.810 7.807 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.761 8.562 2.986 1.00 0.00 H new ATOM 95 N ARG A 9 1.868 10.348 2.156 1.00 0.00 N ATOM 96 CA ARG A 9 1.211 11.552 1.618 1.00 0.00 C ATOM 97 C ARG A 9 1.938 12.112 0.398 1.00 0.00 C ATOM 98 O ARG A 9 1.527 11.948 -0.749 1.00 0.00 O ATOM 99 CB ARG A 9 1.081 12.627 2.715 1.00 0.00 C ATOM 100 CG ARG A 9 -0.176 12.468 3.570 1.00 0.00 C ATOM 101 CD ARG A 9 -0.340 11.076 4.190 1.00 0.00 C ATOM 102 NE ARG A 9 -1.463 11.016 5.137 1.00 0.00 N ATOM 103 CZ ARG A 9 -1.398 11.282 6.456 1.00 0.00 C ATOM 104 NH1 ARG A 9 -0.258 11.691 7.036 1.00 0.00 N ATOM 105 NH2 ARG A 9 -2.497 11.137 7.209 1.00 0.00 N ATOM 0 H ARG A 9 1.621 10.200 3.135 1.00 0.00 H new ATOM 0 HA ARG A 9 0.215 11.258 1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.959 12.586 3.360 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.073 13.613 2.249 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.155 13.209 4.369 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.050 12.686 2.956 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.496 10.344 3.398 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.581 10.799 4.703 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.373 10.749 4.762 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.586 11.807 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.236 11.886 8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.370 10.828 6.782 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.460 11.335 8.209 1.00 0.00 H new ATOM 119 N ASN A 10 3.078 12.710 0.722 1.00 0.00 N ATOM 120 CA ASN A 10 4.217 12.986 -0.137 1.00 0.00 C ATOM 121 C ASN A 10 5.509 12.344 0.413 1.00 0.00 C ATOM 122 O ASN A 10 6.546 12.411 -0.246 1.00 0.00 O ATOM 123 CB ASN A 10 4.373 14.512 -0.240 1.00 0.00 C ATOM 124 CG ASN A 10 3.388 15.124 -1.241 1.00 0.00 C ATOM 125 OD1 ASN A 10 3.753 15.407 -2.380 1.00 0.00 O ATOM 126 ND2 ASN A 10 2.135 15.328 -0.822 1.00 0.00 N ATOM 0 H ASN A 10 3.240 13.041 1.673 1.00 0.00 H new ATOM 0 HA ASN A 10 4.044 12.553 -1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.217 14.959 0.742 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.392 14.753 -0.541 1.00 0.00 H new ATOM 0 HD21 ASN A 10 1.445 15.731 -1.455 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.869 15.080 0.131 1.00 0.00 H new ATOM 133 N CYS A 11 5.466 11.782 1.631 1.00 0.00 N ATOM 134 CA CYS A 11 6.607 11.629 2.535 1.00 0.00 C ATOM 135 C CYS A 11 6.145 11.067 3.888 1.00 0.00 C ATOM 136 O CYS A 11 6.877 10.303 4.516 1.00 0.00 O ATOM 137 CB CYS A 11 7.288 13.001 2.737 1.00 0.00 C ATOM 138 SG CYS A 11 8.609 13.149 3.977 1.00 0.00 S ATOM 0 H CYS A 11 4.602 11.409 2.024 1.00 0.00 H new ATOM 0 HA CYS A 11 7.320 10.931 2.096 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.701 13.309 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.511 13.720 2.995 1.00 0.00 H new ATOM 0 HG CYS A 11 9.053 14.371 3.995 1.00 0.00 H new ATOM 143 N LYS A 12 4.948 11.470 4.348 1.00 0.00 N ATOM 144 CA LYS A 12 4.425 11.163 5.672 1.00 0.00 C ATOM 145 C LYS A 12 3.743 9.799 5.614 1.00 0.00 C ATOM 146 O LYS A 12 2.735 9.647 4.930 1.00 0.00 O ATOM 147 CB LYS A 12 3.430 12.244 6.135 1.00 0.00 C ATOM 148 CG LYS A 12 4.042 13.645 6.304 1.00 0.00 C ATOM 149 CD LYS A 12 4.967 13.732 7.528 1.00 0.00 C ATOM 150 CE LYS A 12 5.395 15.184 7.792 1.00 0.00 C ATOM 151 NZ LYS A 12 6.205 15.296 9.017 1.00 0.00 N ATOM 0 H LYS A 12 4.308 12.032 3.787 1.00 0.00 H new ATOM 0 HA LYS A 12 5.243 11.142 6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.615 12.302 5.414 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.994 11.935 7.085 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.604 13.904 5.407 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.242 14.379 6.402 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.455 13.335 8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.849 13.113 7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.967 15.556 6.942 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.510 15.814 7.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.476 16.289 9.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.650 14.964 9.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.061 14.714 8.921 1.00 0.00 H new ATOM 165 N PHE A 13 4.289 8.821 6.347 1.00 0.00 N ATOM 166 CA PHE A 13 3.731 7.480 6.509 1.00 0.00 C ATOM 167 C PHE A 13 2.267 7.572 6.961 1.00 0.00 C ATOM 168 O PHE A 13 2.004 8.000 8.085 1.00 0.00 O ATOM 169 CB PHE A 13 4.580 6.661 7.494 1.00 0.00 C ATOM 170 CG PHE A 13 6.024 6.447 7.057 1.00 0.00 C ATOM 171 CD1 PHE A 13 6.374 5.348 6.239 1.00 0.00 C ATOM 172 CD2 PHE A 13 7.020 7.377 7.442 1.00 0.00 C ATOM 173 CE1 PHE A 13 7.710 5.180 5.824 1.00 0.00 C ATOM 174 CE2 PHE A 13 8.354 7.206 7.019 1.00 0.00 C ATOM 175 CZ PHE A 13 8.698 6.102 6.212 1.00 0.00 C ATOM 0 H PHE A 13 5.161 8.950 6.860 1.00 0.00 H new ATOM 0 HA PHE A 13 3.754 6.963 5.550 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.577 7.163 8.461 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.109 5.688 7.638 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.619 4.639 5.933 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.757 8.221 8.062 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.977 4.337 5.204 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.111 7.919 7.312 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.720 5.965 5.892 1.00 0.00 H new ATOM 185 N LEU A 14 1.320 7.229 6.069 1.00 0.00 N ATOM 186 CA LEU A 14 -0.103 7.491 6.256 1.00 0.00 C ATOM 187 C LEU A 14 -0.740 6.557 7.296 1.00 0.00 C ATOM 188 O LEU A 14 -0.059 5.907 8.090 1.00 0.00 O ATOM 189 CB LEU A 14 -0.834 7.543 4.888 1.00 0.00 C ATOM 190 CG LEU A 14 -0.990 6.281 4.017 1.00 0.00 C ATOM 191 CD1 LEU A 14 -1.222 4.956 4.757 1.00 0.00 C ATOM 192 CD2 LEU A 14 -2.178 6.545 3.064 1.00 0.00 C ATOM 0 H LEU A 14 1.533 6.757 5.190 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.221 8.482 6.693 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.837 7.925 5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.319 8.287 4.280 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.034 6.133 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.315 4.146 4.033 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.379 4.756 5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.137 5.023 5.346 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.330 5.677 2.423 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.080 6.727 3.649 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.963 7.418 2.448 1.00 0.00 H new ATOM 204 N LYS A 15 -2.073 6.508 7.264 1.00 0.00 N ATOM 205 CA LYS A 15 -2.925 5.680 8.112 1.00 0.00 C ATOM 206 C LYS A 15 -2.914 4.199 7.675 1.00 0.00 C ATOM 207 O LYS A 15 -3.933 3.681 7.222 1.00 0.00 O ATOM 208 CB LYS A 15 -4.325 6.314 8.206 1.00 0.00 C ATOM 209 CG LYS A 15 -5.065 6.454 6.865 1.00 0.00 C ATOM 210 CD LYS A 15 -6.243 7.417 7.031 1.00 0.00 C ATOM 211 CE LYS A 15 -7.070 7.490 5.741 1.00 0.00 C ATOM 212 NZ LYS A 15 -8.185 8.446 5.864 1.00 0.00 N ATOM 0 H LYS A 15 -2.613 7.075 6.611 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.523 5.655 9.125 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.935 5.713 8.880 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.231 7.302 8.657 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.384 6.824 6.098 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.422 5.480 6.531 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.875 7.088 7.856 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.874 8.410 7.289 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.427 7.785 4.912 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.462 6.501 5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.722 8.469 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.812 8.150 6.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.809 9.394 6.066 1.00 0.00 H new ATOM 226 N GLU A 16 -1.747 3.540 7.825 1.00 0.00 N ATOM 227 CA GLU A 16 -1.403 2.132 7.581 1.00 0.00 C ATOM 228 C GLU A 16 -2.551 1.248 7.067 1.00 0.00 C ATOM 229 O GLU A 16 -3.501 0.984 7.803 1.00 0.00 O ATOM 230 CB GLU A 16 -0.787 1.558 8.874 1.00 0.00 C ATOM 231 CG GLU A 16 -0.452 0.057 8.794 1.00 0.00 C ATOM 232 CD GLU A 16 0.365 -0.425 9.995 1.00 0.00 C ATOM 233 OE1 GLU A 16 -0.071 -0.147 11.134 1.00 0.00 O ATOM 234 OE2 GLU A 16 1.409 -1.073 9.762 1.00 0.00 O ATOM 0 H GLU A 16 -0.928 4.047 8.160 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.688 2.119 6.758 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.123 2.111 9.108 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -1.481 1.722 9.699 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -1.377 -0.516 8.734 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.104 -0.140 7.878 1.00 0.00 H new ATOM 241 N GLY A 17 -2.438 0.772 5.816 1.00 0.00 N ATOM 242 CA GLY A 17 -3.421 -0.087 5.171 1.00 0.00 C ATOM 243 C GLY A 17 -4.282 0.713 4.189 1.00 0.00 C ATOM 244 O GLY A 17 -5.506 0.600 4.216 1.00 0.00 O ATOM 0 H GLY A 17 -1.639 0.984 5.219 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.914 -0.894 4.643 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.057 -0.550 5.926 1.00 0.00 H new ATOM 248 N THR A 18 -3.634 1.500 3.313 1.00 0.00 N ATOM 249 CA THR A 18 -4.263 2.251 2.226 1.00 0.00 C ATOM 250 C THR A 18 -3.522 1.990 0.911 1.00 0.00 C ATOM 251 O THR A 18 -2.302 2.100 0.872 1.00 0.00 O ATOM 252 CB THR A 18 -4.247 3.745 2.548 1.00 0.00 C ATOM 253 OG1 THR A 18 -5.090 4.028 3.649 1.00 0.00 O ATOM 254 CG2 THR A 18 -4.657 4.583 1.330 1.00 0.00 C ATOM 0 H THR A 18 -2.623 1.632 3.348 1.00 0.00 H new ATOM 0 HA THR A 18 -5.297 1.922 2.120 1.00 0.00 H new ATOM 0 HB THR A 18 -3.225 4.016 2.813 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.065 4.989 3.841 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.635 5.641 1.592 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.962 4.398 0.511 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.665 4.306 1.021 1.00 0.00 H new ATOM 262 N ILE A 19 -4.262 1.693 -0.166 1.00 0.00 N ATOM 263 CA ILE A 19 -3.723 1.155 -1.414 1.00 0.00 C ATOM 264 C ILE A 19 -3.181 2.243 -2.351 1.00 0.00 C ATOM 265 O ILE A 19 -3.827 3.267 -2.576 1.00 0.00 O ATOM 266 CB ILE A 19 -4.739 0.242 -2.118 1.00 0.00 C ATOM 267 CG1 ILE A 19 -5.294 -0.850 -1.198 1.00 0.00 C ATOM 268 CG2 ILE A 19 -4.165 -0.334 -3.418 1.00 0.00 C ATOM 269 CD1 ILE A 19 -6.656 -1.358 -1.686 1.00 0.00 C ATOM 0 H ILE A 19 -5.273 1.824 -0.190 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.864 0.542 -1.141 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.591 0.867 -2.385 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.590 -1.681 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.392 -0.459 -0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.909 -0.975 -3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.906 0.481 -4.094 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.272 -0.918 -3.194 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -7.019 -2.132 -1.010 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.366 -0.532 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.552 -1.773 -2.689 1.00 0.00 H new ATOM 281 N CYS A 20 -2.004 1.963 -2.929 1.00 0.00 N ATOM 282 CA CYS A 20 -1.363 2.722 -4.006 1.00 0.00 C ATOM 283 C CYS A 20 -2.012 2.473 -5.381 1.00 0.00 C ATOM 284 O CYS A 20 -2.390 3.431 -6.054 1.00 0.00 O ATOM 285 CB CYS A 20 0.162 2.475 -4.046 1.00 0.00 C ATOM 286 SG CYS A 20 0.721 0.752 -4.214 1.00 0.00 S ATOM 0 H CYS A 20 -1.447 1.159 -2.641 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.524 3.775 -3.776 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.575 3.047 -4.877 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.594 2.883 -3.132 1.00 0.00 H new ATOM 291 N LYS A 21 -2.092 1.204 -5.817 1.00 0.00 N ATOM 292 CA LYS A 21 -2.415 0.802 -7.196 1.00 0.00 C ATOM 293 C LYS A 21 -3.203 -0.527 -7.204 1.00 0.00 C ATOM 294 O LYS A 21 -3.879 -0.849 -6.230 1.00 0.00 O ATOM 295 CB LYS A 21 -1.108 0.704 -8.010 1.00 0.00 C ATOM 296 CG LYS A 21 -0.364 2.039 -8.141 1.00 0.00 C ATOM 297 CD LYS A 21 0.744 1.895 -9.188 1.00 0.00 C ATOM 298 CE LYS A 21 1.504 3.213 -9.384 1.00 0.00 C ATOM 299 NZ LYS A 21 2.500 3.106 -10.465 1.00 0.00 N ATOM 0 H LYS A 21 -1.929 0.407 -5.202 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.056 1.551 -7.661 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.449 -0.025 -7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.338 0.327 -9.006 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.057 2.828 -8.433 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.062 2.328 -7.180 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.440 1.115 -8.879 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.311 1.578 -10.137 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.798 4.010 -9.616 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.002 3.489 -8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.996 4.014 -10.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.187 2.361 -10.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.021 2.867 -11.356 1.00 0.00 H new ATOM 419 N ASP A 29 -4.723 -6.231 -1.834 1.00 0.00 N ATOM 420 CA ASP A 29 -4.244 -5.090 -2.605 1.00 0.00 C ATOM 421 C ASP A 29 -2.856 -4.601 -2.133 1.00 0.00 C ATOM 422 O ASP A 29 -2.171 -5.341 -1.432 1.00 0.00 O ATOM 423 CB ASP A 29 -5.350 -4.029 -2.579 1.00 0.00 C ATOM 424 CG ASP A 29 -6.774 -4.594 -2.766 1.00 0.00 C ATOM 425 OD1 ASP A 29 -7.001 -5.273 -3.786 1.00 0.00 O ATOM 426 OD2 ASP A 29 -7.610 -4.376 -1.861 1.00 0.00 O ATOM 0 HA ASP A 29 -4.059 -5.366 -3.643 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.305 -3.496 -1.629 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.155 -3.298 -3.364 1.00 0.00 H new ATOM 431 N ASP A 30 -2.404 -3.397 -2.537 1.00 0.00 N ATOM 432 CA ASP A 30 -1.005 -2.958 -2.411 1.00 0.00 C ATOM 433 C ASP A 30 -0.921 -1.686 -1.567 1.00 0.00 C ATOM 434 O ASP A 30 -0.905 -0.576 -2.087 1.00 0.00 O ATOM 435 CB ASP A 30 -0.378 -2.730 -3.799 1.00 0.00 C ATOM 436 CG ASP A 30 0.054 -4.004 -4.533 1.00 0.00 C ATOM 437 OD1 ASP A 30 -0.088 -5.103 -3.954 1.00 0.00 O ATOM 438 OD2 ASP A 30 0.561 -3.853 -5.666 1.00 0.00 O ATOM 0 H ASP A 30 -3.009 -2.696 -2.964 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.441 -3.745 -1.909 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.096 -2.196 -4.422 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.491 -2.082 -3.686 1.00 0.00 H new ATOM 443 N TYR A 31 -0.857 -1.871 -0.251 1.00 0.00 N ATOM 444 CA TYR A 31 -1.005 -0.829 0.767 1.00 0.00 C ATOM 445 C TYR A 31 0.339 -0.219 1.202 1.00 0.00 C ATOM 446 O TYR A 31 1.255 -0.960 1.553 1.00 0.00 O ATOM 447 CB TYR A 31 -1.753 -1.379 2.002 1.00 0.00 C ATOM 448 CG TYR A 31 -2.922 -2.322 1.723 1.00 0.00 C ATOM 449 CD1 TYR A 31 -2.676 -3.692 1.468 1.00 0.00 C ATOM 450 CD2 TYR A 31 -4.250 -1.845 1.717 1.00 0.00 C ATOM 451 CE1 TYR A 31 -3.734 -4.546 1.094 1.00 0.00 C ATOM 452 CE2 TYR A 31 -5.312 -2.708 1.374 1.00 0.00 C ATOM 453 CZ TYR A 31 -5.045 -4.039 0.987 1.00 0.00 C ATOM 454 OH TYR A 31 -6.071 -4.885 0.675 1.00 0.00 O ATOM 0 H TYR A 31 -0.693 -2.792 0.155 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.588 -0.031 0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.034 -1.903 2.632 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.126 -0.534 2.580 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.674 -4.085 1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.454 -0.816 1.976 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -3.540 -5.589 0.890 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.330 -2.350 1.408 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.838 -5.401 -0.124 1.00 0.00 H new ATOM 464 N CYS A 32 0.412 1.126 1.282 1.00 0.00 N ATOM 465 CA CYS A 32 1.369 1.836 2.147 1.00 0.00 C ATOM 466 C CYS A 32 1.029 1.415 3.578 1.00 0.00 C ATOM 467 O CYS A 32 -0.075 1.683 4.061 1.00 0.00 O ATOM 468 CB CYS A 32 1.346 3.383 2.020 1.00 0.00 C ATOM 469 SG CYS A 32 -0.212 4.171 1.567 1.00 0.00 S ATOM 0 H CYS A 32 -0.193 1.748 0.747 1.00 0.00 H new ATOM 0 HA CYS A 32 2.380 1.563 1.844 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.667 3.801 2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.093 3.669 1.279 1.00 0.00 H new ATOM 474 N ASN A 33 1.963 0.687 4.201 1.00 0.00 N ATOM 475 CA ASN A 33 1.713 -0.111 5.401 1.00 0.00 C ATOM 476 C ASN A 33 2.449 0.420 6.638 1.00 0.00 C ATOM 477 O ASN A 33 2.980 -0.369 7.418 1.00 0.00 O ATOM 478 CB ASN A 33 1.966 -1.593 5.094 1.00 0.00 C ATOM 479 CG ASN A 33 3.333 -1.843 4.477 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.343 -1.285 4.899 1.00 0.00 O ATOM 481 ND2 ASN A 33 3.338 -2.674 3.442 1.00 0.00 N ATOM 0 H ASN A 33 2.929 0.637 3.878 1.00 0.00 H new ATOM 0 HA ASN A 33 0.663 -0.016 5.677 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.877 -2.170 6.014 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.194 -1.955 4.415 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.211 -2.877 2.955 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.469 -3.110 3.134 1.00 0.00 H new ATOM 488 N GLY A 34 2.442 1.750 6.841 1.00 0.00 N ATOM 489 CA GLY A 34 2.959 2.408 8.038 1.00 0.00 C ATOM 490 C GLY A 34 4.493 2.494 8.084 1.00 0.00 C ATOM 491 O GLY A 34 5.039 3.525 8.472 1.00 0.00 O ATOM 0 H GLY A 34 2.066 2.406 6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 34 2.546 3.415 8.095 1.00 0.00 H new ATOM 0 HA3 GLY A 34 2.608 1.869 8.918 1.00 0.00 H new ATOM 495 N LYS A 35 5.183 1.401 7.730 1.00 0.00 N ATOM 496 CA LYS A 35 6.636 1.250 7.782 1.00 0.00 C ATOM 497 C LYS A 35 7.302 1.630 6.451 1.00 0.00 C ATOM 498 O LYS A 35 8.460 2.048 6.469 1.00 0.00 O ATOM 499 CB LYS A 35 6.996 -0.191 8.195 1.00 0.00 C ATOM 500 CG LYS A 35 6.931 -0.432 9.714 1.00 0.00 C ATOM 501 CD LYS A 35 5.555 -0.145 10.338 1.00 0.00 C ATOM 502 CE LYS A 35 5.478 -0.599 11.804 1.00 0.00 C ATOM 503 NZ LYS A 35 6.431 0.124 12.667 1.00 0.00 N ATOM 0 H LYS A 35 4.718 0.562 7.384 1.00 0.00 H new ATOM 0 HA LYS A 35 7.022 1.940 8.532 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.317 -0.883 7.697 1.00 0.00 H new ATOM 0 HB3 LYS A 35 8.001 -0.421 7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.202 -1.468 9.918 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.677 0.195 10.203 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.346 0.923 10.279 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.783 -0.653 9.761 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.465 -0.445 12.177 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.679 -1.669 11.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.318 -0.193 13.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.402 -0.070 12.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 6.246 1.146 12.609 1.00 0.00 H new ATOM 517 N THR A 36 6.604 1.480 5.312 1.00 0.00 N ATOM 518 CA THR A 36 7.144 1.777 3.984 1.00 0.00 C ATOM 519 C THR A 36 6.086 2.297 3.001 1.00 0.00 C ATOM 520 O THR A 36 4.884 2.068 3.147 1.00 0.00 O ATOM 521 CB THR A 36 7.957 0.592 3.433 1.00 0.00 C ATOM 522 OG1 THR A 36 8.452 0.859 2.133 1.00 0.00 O ATOM 523 CG2 THR A 36 7.157 -0.717 3.417 1.00 0.00 C ATOM 0 H THR A 36 5.641 1.146 5.293 1.00 0.00 H new ATOM 0 HA THR A 36 7.839 2.608 4.104 1.00 0.00 H new ATOM 0 HB THR A 36 8.797 0.466 4.117 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.965 0.087 1.813 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.779 -1.519 3.019 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.848 -0.967 4.432 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.275 -0.596 2.789 1.00 0.00 H new ATOM 531 N CYS A 37 6.609 3.027 2.005 1.00 0.00 N ATOM 532 CA CYS A 37 5.916 3.802 0.977 1.00 0.00 C ATOM 533 C CYS A 37 6.137 3.264 -0.442 1.00 0.00 C ATOM 534 O CYS A 37 5.602 3.836 -1.389 1.00 0.00 O ATOM 535 CB CYS A 37 6.435 5.250 1.044 1.00 0.00 C ATOM 536 SG CYS A 37 6.540 5.934 2.717 1.00 0.00 S ATOM 0 H CYS A 37 7.621 3.093 1.893 1.00 0.00 H new ATOM 0 HA CYS A 37 4.847 3.735 1.177 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.423 5.290 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.781 5.885 0.446 1.00 0.00 H new ATOM 541 N ASP A 38 6.938 2.202 -0.590 1.00 0.00 N ATOM 542 CA ASP A 38 7.446 1.693 -1.862 1.00 0.00 C ATOM 543 C ASP A 38 6.388 0.809 -2.547 1.00 0.00 C ATOM 544 O ASP A 38 6.647 -0.364 -2.819 1.00 0.00 O ATOM 545 CB ASP A 38 8.778 0.961 -1.583 1.00 0.00 C ATOM 546 CG ASP A 38 9.505 0.529 -2.859 1.00 0.00 C ATOM 547 OD1 ASP A 38 9.903 1.434 -3.624 1.00 0.00 O ATOM 548 OD2 ASP A 38 9.654 -0.699 -3.049 1.00 0.00 O ATOM 0 H ASP A 38 7.261 1.654 0.208 1.00 0.00 H new ATOM 0 HA ASP A 38 7.646 2.503 -2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.430 1.615 -1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.581 0.082 -0.969 1.00 0.00 H new ATOM 553 N CYS A 39 5.198 1.391 -2.804 1.00 0.00 N ATOM 554 CA CYS A 39 3.956 0.786 -3.298 1.00 0.00 C ATOM 555 C CYS A 39 3.923 -0.741 -3.089 1.00 0.00 C ATOM 556 O CYS A 39 4.026 -1.489 -4.060 1.00 0.00 O ATOM 557 CB CYS A 39 3.728 1.250 -4.750 1.00 0.00 C ATOM 558 SG CYS A 39 2.215 0.712 -5.603 1.00 0.00 S ATOM 0 H CYS A 39 5.078 2.393 -2.654 1.00 0.00 H new ATOM 0 HA CYS A 39 3.107 1.133 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.743 2.340 -4.756 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.580 0.916 -5.343 1.00 0.00 H new ATOM 563 N PRO A 40 3.865 -1.203 -1.820 1.00 0.00 N ATOM 564 CA PRO A 40 4.227 -2.565 -1.426 1.00 0.00 C ATOM 565 C PRO A 40 3.460 -3.673 -2.159 1.00 0.00 C ATOM 566 O PRO A 40 2.253 -3.567 -2.365 1.00 0.00 O ATOM 567 CB PRO A 40 4.006 -2.637 0.089 1.00 0.00 C ATOM 568 CG PRO A 40 4.277 -1.197 0.522 1.00 0.00 C ATOM 569 CD PRO A 40 3.666 -0.391 -0.622 1.00 0.00 C ATOM 0 HA PRO A 40 5.263 -2.753 -1.707 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.993 -2.954 0.338 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.687 -3.341 0.567 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.808 -0.965 1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.343 -1.000 0.634 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.607 -0.202 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 40 4.151 0.580 -0.721 1.00 0.00 H new ATOM 577 N ARG A 41 4.179 -4.742 -2.529 1.00 0.00 N ATOM 578 CA ARG A 41 3.649 -5.917 -3.215 1.00 0.00 C ATOM 579 C ARG A 41 2.924 -6.834 -2.222 1.00 0.00 C ATOM 580 O ARG A 41 3.379 -7.025 -1.093 1.00 0.00 O ATOM 581 CB ARG A 41 4.791 -6.650 -3.945 1.00 0.00 C ATOM 582 CG ARG A 41 4.323 -7.956 -4.613 1.00 0.00 C ATOM 583 CD ARG A 41 5.374 -8.531 -5.574 1.00 0.00 C ATOM 584 NE ARG A 41 5.424 -7.774 -6.837 1.00 0.00 N ATOM 585 CZ ARG A 41 6.409 -6.968 -7.277 1.00 0.00 C ATOM 586 NH1 ARG A 41 7.522 -6.744 -6.560 1.00 0.00 N ATOM 587 NH2 ARG A 41 6.274 -6.373 -8.470 1.00 0.00 N ATOM 0 H ARG A 41 5.181 -4.809 -2.350 1.00 0.00 H new ATOM 0 HA ARG A 41 2.917 -5.605 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.216 -5.991 -4.702 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.587 -6.874 -3.235 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.096 -8.694 -3.843 1.00 0.00 H new ATOM 0 HG3 ARG A 41 3.398 -7.770 -5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.354 -8.510 -5.097 1.00 0.00 H new ATOM 0 HD3 ARG A 41 5.144 -9.576 -5.784 1.00 0.00 H new ATOM 0 HE ARG A 41 4.616 -7.872 -7.452 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.641 -7.191 -5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.248 -6.127 -6.925 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.436 -6.534 -9.028 1.00 0.00 H new ATOM 0 HH22 ARG A 41 7.010 -5.759 -8.820 1.00 0.00 H new