USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.393 K(o=-0.39,f=-6.4!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0838 USER MOD Single : A 13 GLN : amide:sc= -3.47 K(o=-3.5,f=-7.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.303 X(o=-0.3,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.894 0.622 7.158 1.00 1.00 N ATOM 24 CA GLU A 3 0.841 -0.100 6.481 1.00 1.00 C ATOM 25 C GLU A 3 -0.369 0.755 6.623 1.00 1.00 C ATOM 26 O GLU A 3 -0.435 1.567 7.555 1.00 1.00 O ATOM 27 CB GLU A 3 0.618 -1.471 7.130 1.00 1.00 C ATOM 28 CG GLU A 3 0.421 -1.404 8.640 1.00 1.00 C ATOM 29 CD GLU A 3 0.658 -2.738 9.325 1.00 1.00 C ATOM 30 OE1 GLU A 3 -0.247 -3.598 9.282 1.00 1.00 O ATOM 31 OE2 GLU A 3 1.747 -2.923 9.908 1.00 1.00 O ATOM 0 HA GLU A 3 1.084 -0.290 5.436 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.256 -1.940 6.678 1.00 1.00 H new ATOM 0 HB3 GLU A 3 1.473 -2.111 6.911 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.100 -0.661 9.058 1.00 1.00 H new ATOM 0 HG3 GLU A 3 -0.593 -1.066 8.855 1.00 1.00 H new ATOM 38 N ILE A 4 -1.313 0.610 5.759 1.00 1.00 N ATOM 39 CA ILE A 4 -2.519 1.370 5.906 1.00 1.00 C ATOM 40 C ILE A 4 -3.674 0.434 5.656 1.00 1.00 C ATOM 41 O ILE A 4 -3.541 -0.459 4.814 1.00 1.00 O ATOM 42 CB ILE A 4 -2.594 2.582 4.935 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.786 2.332 3.631 1.00 1.00 C ATOM 44 CG2 ILE A 4 -2.112 3.846 5.634 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.283 2.354 3.823 1.00 1.00 C ATOM 0 H ILE A 4 -1.282 -0.015 4.954 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.550 1.789 6.912 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.637 2.712 4.647 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.075 1.366 3.216 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.059 3.089 2.896 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.169 4.688 4.944 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.741 4.045 6.502 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -1.080 3.712 5.958 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.209 2.172 2.867 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.020 3.328 4.207 1.00 1.00 H new ATOM 0 HD13 ILE A 4 0.005 1.578 4.533 1.00 1.00 H new ATOM 57 N ASN A 5 -4.805 0.590 6.351 1.00 1.00 N ATOM 58 CA ASN A 5 -5.877 -0.337 6.074 1.00 1.00 C ATOM 59 C ASN A 5 -6.599 0.143 4.835 1.00 1.00 C ATOM 60 O ASN A 5 -7.319 1.140 4.846 1.00 1.00 O ATOM 61 CB ASN A 5 -6.843 -0.431 7.260 1.00 1.00 C ATOM 62 CG ASN A 5 -7.426 0.915 7.653 1.00 1.00 C ATOM 63 OD1 ASN A 5 -6.848 1.963 7.369 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.580 0.889 8.312 1.00 1.00 N ATOM 0 H ASN A 5 -4.986 1.301 7.060 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.471 -1.335 5.911 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -7.655 -1.114 7.008 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -6.320 -0.859 8.115 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -9.021 1.762 8.603 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -9.025 -0.003 8.527 1.00 1.00 H new ATOM 71 N VAL A 6 -6.384 -0.607 3.766 1.00 1.00 N ATOM 72 CA VAL A 6 -6.993 -0.342 2.489 1.00 1.00 C ATOM 73 C VAL A 6 -7.361 -1.672 1.835 1.00 1.00 C ATOM 74 O VAL A 6 -6.642 -2.658 2.006 1.00 1.00 O ATOM 75 CB VAL A 6 -6.083 0.576 1.582 1.00 1.00 C ATOM 76 CG1 VAL A 6 -6.315 0.341 0.090 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.347 2.037 1.916 1.00 1.00 C ATOM 0 H VAL A 6 -5.774 -1.424 3.769 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.910 0.231 2.629 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.045 0.317 1.792 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -5.664 0.998 -0.487 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.091 -0.698 -0.154 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.355 0.555 -0.155 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -5.720 2.672 1.291 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.396 2.269 1.731 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -6.115 2.218 2.965 1.00 1.00 H new ATOM 87 N LYS A 7 -8.461 -1.717 1.099 1.00 1.00 N ATOM 88 CA LYS A 7 -8.839 -2.953 0.432 1.00 1.00 C ATOM 89 C LYS A 7 -7.985 -3.097 -0.822 1.00 1.00 C ATOM 90 O LYS A 7 -8.103 -2.301 -1.755 1.00 1.00 O ATOM 91 CB LYS A 7 -10.330 -2.950 0.064 1.00 1.00 C ATOM 92 CG LYS A 7 -11.268 -2.935 1.266 1.00 1.00 C ATOM 93 CD LYS A 7 -11.601 -4.345 1.747 1.00 1.00 C ATOM 94 CE LYS A 7 -12.713 -4.333 2.788 1.00 1.00 C ATOM 95 NZ LYS A 7 -14.028 -4.728 2.206 1.00 1.00 N ATOM 0 H LYS A 7 -9.095 -0.932 0.950 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.672 -3.795 1.104 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.538 -2.078 -0.557 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.546 -3.831 -0.541 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -10.807 -2.374 2.079 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -12.189 -2.415 1.001 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.903 -4.958 0.898 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -10.709 -4.806 2.172 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.457 -5.014 3.600 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -12.793 -3.336 3.221 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.756 -4.707 2.948 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.286 -4.064 1.448 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -13.960 -5.689 1.815 1.00 1.00 H new ATOM 109 N CYS A 8 -7.126 -4.116 -0.847 1.00 1.00 N ATOM 110 CA CYS A 8 -6.241 -4.325 -1.988 1.00 1.00 C ATOM 111 C CYS A 8 -6.377 -5.724 -2.558 1.00 1.00 C ATOM 112 O CYS A 8 -6.794 -6.669 -1.888 1.00 1.00 O ATOM 113 CB CYS A 8 -4.744 -4.063 -1.621 1.00 1.00 C ATOM 114 SG CYS A 8 -3.815 -5.468 -0.897 1.00 1.00 S ATOM 0 H CYS A 8 -7.026 -4.801 -0.098 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.549 -3.603 -2.744 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.224 -3.740 -2.523 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.707 -3.232 -0.917 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.593 -5.099 -0.649 1.00 1.00 H new ATOM 119 N SER A 9 -6.013 -5.810 -3.814 1.00 1.00 N ATOM 120 CA SER A 9 -6.001 -7.039 -4.554 1.00 1.00 C ATOM 121 C SER A 9 -4.819 -6.933 -5.496 1.00 1.00 C ATOM 122 O SER A 9 -4.767 -6.017 -6.313 1.00 1.00 O ATOM 123 CB SER A 9 -7.320 -7.151 -5.309 1.00 1.00 C ATOM 124 OG SER A 9 -7.957 -8.394 -5.064 1.00 1.00 O ATOM 0 H SER A 9 -5.710 -5.004 -4.360 1.00 1.00 H new ATOM 0 HA SER A 9 -5.903 -7.926 -3.929 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.981 -6.337 -5.010 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.139 -7.039 -6.378 1.00 1.00 H new ATOM 0 HG SER A 9 -8.801 -8.433 -5.561 1.00 1.00 H new ATOM 130 N GLY A 10 -3.910 -7.887 -5.446 1.00 1.00 N ATOM 131 CA GLY A 10 -2.725 -7.765 -6.264 1.00 1.00 C ATOM 132 C GLY A 10 -1.854 -6.619 -5.769 1.00 1.00 C ATOM 133 O GLY A 10 -2.305 -5.802 -4.966 1.00 1.00 O ATOM 0 H GLY A 10 -3.965 -8.726 -4.869 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.160 -8.697 -6.238 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -3.008 -7.593 -7.302 1.00 1.00 H new ATOM 137 N SER A 11 -0.616 -6.551 -6.236 1.00 1.00 N ATOM 138 CA SER A 11 0.312 -5.498 -5.810 1.00 1.00 C ATOM 139 C SER A 11 -0.114 -4.094 -6.282 1.00 1.00 C ATOM 140 O SER A 11 -0.163 -3.148 -5.487 1.00 1.00 O ATOM 141 CB SER A 11 1.728 -5.807 -6.317 1.00 1.00 C ATOM 142 OG SER A 11 1.820 -7.129 -6.822 1.00 1.00 O ATOM 0 H SER A 11 -0.225 -7.209 -6.910 1.00 1.00 H new ATOM 0 HA SER A 11 0.297 -5.488 -4.720 1.00 1.00 H new ATOM 0 HB2 SER A 11 1.999 -5.098 -7.099 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.443 -5.675 -5.505 1.00 1.00 H new ATOM 0 HG SER A 11 2.732 -7.295 -7.139 1.00 1.00 H new ATOM 148 N PRO A 12 -0.429 -3.937 -7.578 1.00 1.00 N ATOM 149 CA PRO A 12 -0.807 -2.638 -8.156 1.00 1.00 C ATOM 150 C PRO A 12 -1.964 -1.947 -7.440 1.00 1.00 C ATOM 151 O PRO A 12 -2.007 -0.719 -7.369 1.00 1.00 O ATOM 152 CB PRO A 12 -1.224 -3.002 -9.576 1.00 1.00 C ATOM 153 CG PRO A 12 -0.409 -4.208 -9.876 1.00 1.00 C ATOM 154 CD PRO A 12 -0.413 -4.996 -8.600 1.00 1.00 C ATOM 0 HA PRO A 12 0.016 -1.927 -8.082 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.292 -3.212 -9.640 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -1.016 -2.192 -10.276 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.838 -4.782 -10.697 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.605 -3.938 -10.172 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.285 -5.646 -8.526 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.467 -5.633 -8.512 1.00 1.00 H new ATOM 162 N GLN A 13 -2.904 -2.725 -6.913 1.00 1.00 N ATOM 163 CA GLN A 13 -4.051 -2.147 -6.220 1.00 1.00 C ATOM 164 C GLN A 13 -3.608 -1.328 -5.016 1.00 1.00 C ATOM 165 O GLN A 13 -4.247 -0.336 -4.683 1.00 1.00 O ATOM 166 CB GLN A 13 -5.025 -3.227 -5.781 1.00 1.00 C ATOM 167 CG GLN A 13 -6.014 -3.650 -6.865 1.00 1.00 C ATOM 168 CD GLN A 13 -5.345 -4.008 -8.181 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.634 -3.196 -8.771 1.00 1.00 O ATOM 170 NE2 GLN A 13 -5.580 -5.228 -8.651 1.00 1.00 N ATOM 0 H GLN A 13 -2.896 -3.744 -6.951 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.557 -1.486 -6.923 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.460 -4.101 -5.458 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.582 -2.869 -4.915 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.586 -4.508 -6.511 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.725 -2.841 -7.035 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -6.176 -5.870 -8.129 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -5.164 -5.523 -9.534 1.00 1.00 H new ATOM 179 N CYS A 14 -2.539 -1.764 -4.342 1.00 1.00 N ATOM 180 CA CYS A 14 -2.005 -1.018 -3.198 1.00 1.00 C ATOM 181 C CYS A 14 -1.121 0.128 -3.701 1.00 1.00 C ATOM 182 O CYS A 14 -0.893 1.116 -2.997 1.00 1.00 O ATOM 183 CB CYS A 14 -1.219 -1.931 -2.247 1.00 1.00 C ATOM 184 SG CYS A 14 -0.900 -1.206 -0.595 1.00 1.00 S ATOM 0 H CYS A 14 -2.031 -2.620 -4.565 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.842 -0.607 -2.634 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.769 -2.864 -2.121 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.265 -2.183 -2.710 1.00 1.00 H new ATOM 189 N LEU A 15 -0.610 -0.008 -4.923 1.00 1.00 N ATOM 190 CA LEU A 15 0.194 1.048 -5.520 1.00 1.00 C ATOM 191 C LEU A 15 -0.649 2.320 -5.683 1.00 1.00 C ATOM 192 O LEU A 15 -0.130 3.433 -5.599 1.00 1.00 O ATOM 193 CB LEU A 15 0.753 0.597 -6.878 1.00 1.00 C ATOM 194 CG LEU A 15 2.250 0.266 -6.890 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.700 -0.135 -8.288 1.00 1.00 C ATOM 196 CD2 LEU A 15 3.061 1.451 -6.388 1.00 1.00 C ATOM 0 H LEU A 15 -0.738 -0.831 -5.511 1.00 1.00 H new ATOM 0 HA LEU A 15 1.034 1.265 -4.860 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.200 -0.283 -7.206 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.565 1.383 -7.609 1.00 1.00 H new ATOM 0 HG LEU A 15 2.420 -0.577 -6.221 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.765 -0.366 -8.275 1.00 1.00 H new ATOM 0 HD12 LEU A 15 2.142 -1.014 -8.612 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.515 0.687 -8.979 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.121 1.199 -6.403 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.884 2.312 -7.032 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.760 1.692 -5.369 1.00 1.00 H new ATOM 208 N LYS A 16 -1.954 2.144 -5.921 1.00 1.00 N ATOM 209 CA LYS A 16 -2.853 3.283 -6.113 1.00 1.00 C ATOM 210 C LYS A 16 -3.038 4.112 -4.834 1.00 1.00 C ATOM 211 O LYS A 16 -2.838 5.327 -4.863 1.00 1.00 O ATOM 212 CB LYS A 16 -4.213 2.814 -6.645 1.00 1.00 C ATOM 213 CG LYS A 16 -4.729 3.653 -7.812 1.00 1.00 C ATOM 214 CD LYS A 16 -5.776 2.904 -8.624 1.00 1.00 C ATOM 215 CE LYS A 16 -6.350 3.776 -9.732 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.011 2.966 -10.794 1.00 1.00 N ATOM 0 H LYS A 16 -2.406 1.232 -5.984 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.383 3.933 -6.851 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.132 1.774 -6.962 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -4.942 2.844 -5.835 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -5.158 4.580 -7.432 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -3.896 3.929 -8.458 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -5.330 2.009 -9.058 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.580 2.573 -7.966 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -7.071 4.474 -9.307 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.552 4.372 -10.175 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -7.388 3.598 -11.529 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -6.317 2.317 -11.218 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -7.790 2.416 -10.377 1.00 1.00 H new ATOM 230 N PRO A 17 -3.419 3.496 -3.693 1.00 1.00 N ATOM 231 CA PRO A 17 -3.573 4.246 -2.438 1.00 1.00 C ATOM 232 C PRO A 17 -2.267 4.963 -2.050 1.00 1.00 C ATOM 233 O PRO A 17 -2.272 6.126 -1.608 1.00 1.00 O ATOM 234 CB PRO A 17 -3.944 3.157 -1.400 1.00 1.00 C ATOM 235 CG PRO A 17 -3.627 1.854 -2.062 1.00 1.00 C ATOM 236 CD PRO A 17 -3.787 2.076 -3.537 1.00 1.00 C ATOM 0 HA PRO A 17 -4.324 5.033 -2.510 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.372 3.280 -0.480 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.998 3.214 -1.130 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -2.612 1.536 -1.825 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -4.297 1.068 -1.713 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.136 1.423 -4.118 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.808 1.884 -3.867 1.00 1.00 H new ATOM 244 N CYS A 18 -1.139 4.292 -2.277 1.00 1.00 N ATOM 245 CA CYS A 18 0.159 4.874 -1.950 1.00 1.00 C ATOM 246 C CYS A 18 0.525 5.996 -2.927 1.00 1.00 C ATOM 247 O CYS A 18 1.296 6.894 -2.586 1.00 1.00 O ATOM 248 CB CYS A 18 1.248 3.795 -1.931 1.00 1.00 C ATOM 249 SG CYS A 18 2.373 3.892 -0.492 1.00 1.00 S ATOM 0 H CYS A 18 -1.098 3.356 -2.681 1.00 1.00 H new ATOM 0 HA CYS A 18 0.089 5.309 -0.953 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.772 2.814 -1.941 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.837 3.873 -2.845 1.00 1.00 H new ATOM 254 N LYS A 19 -0.030 5.946 -4.141 1.00 1.00 N ATOM 255 CA LYS A 19 0.242 6.977 -5.140 1.00 1.00 C ATOM 256 C LYS A 19 -0.260 8.330 -4.654 1.00 1.00 C ATOM 257 O LYS A 19 0.449 9.334 -4.729 1.00 1.00 O ATOM 258 CB LYS A 19 -0.419 6.633 -6.479 1.00 1.00 C ATOM 259 CG LYS A 19 -0.085 7.624 -7.585 1.00 1.00 C ATOM 260 CD LYS A 19 -0.983 7.441 -8.801 1.00 1.00 C ATOM 261 CE LYS A 19 -0.429 8.170 -10.017 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.510 8.765 -10.851 1.00 1.00 N ATOM 0 H LYS A 19 -0.664 5.210 -4.452 1.00 1.00 H new ATOM 0 HA LYS A 19 1.321 7.024 -5.287 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.104 5.636 -6.786 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.500 6.599 -6.345 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.190 8.640 -7.206 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.957 7.500 -7.881 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -1.081 6.379 -9.026 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -1.982 7.813 -8.576 1.00 1.00 H new ATOM 0 HE2 LYS A 19 0.251 8.957 -9.690 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.155 7.476 -10.621 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.090 9.252 -11.668 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -2.145 8.012 -11.185 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.051 9.447 -10.283 1.00 1.00 H new ATOM 276 N ASP A 20 -1.495 8.350 -4.158 1.00 1.00 N ATOM 277 CA ASP A 20 -2.089 9.574 -3.644 1.00 1.00 C ATOM 278 C ASP A 20 -1.403 10.002 -2.349 1.00 1.00 C ATOM 279 O ASP A 20 -1.458 11.173 -1.971 1.00 1.00 O ATOM 280 CB ASP A 20 -3.592 9.393 -3.414 1.00 1.00 C ATOM 281 CG ASP A 20 -4.383 10.649 -3.737 1.00 1.00 C ATOM 282 OD1 ASP A 20 -4.066 11.305 -4.753 1.00 1.00 O ATOM 283 OD2 ASP A 20 -5.317 10.976 -2.976 1.00 1.00 O ATOM 0 H ASP A 20 -2.101 7.531 -4.103 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.946 10.358 -4.388 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.955 8.570 -4.030 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.767 9.114 -2.375 1.00 1.00 H new ATOM 288 N ALA A 21 -0.755 9.052 -1.663 1.00 1.00 N ATOM 289 CA ALA A 21 -0.055 9.377 -0.420 1.00 1.00 C ATOM 290 C ALA A 21 1.298 10.068 -0.673 1.00 1.00 C ATOM 291 O ALA A 21 1.946 10.523 0.270 1.00 1.00 O ATOM 292 CB ALA A 21 0.149 8.118 0.407 1.00 1.00 C ATOM 0 H ALA A 21 -0.702 8.072 -1.942 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.680 10.081 0.130 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.671 8.370 1.330 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.820 7.679 0.646 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.742 7.402 -0.161 1.00 1.00 H new ATOM 298 N GLY A 22 1.722 10.153 -1.937 1.00 1.00 N ATOM 299 CA GLY A 22 2.974 10.830 -2.260 1.00 1.00 C ATOM 300 C GLY A 22 4.229 10.060 -1.868 1.00 1.00 C ATOM 301 O GLY A 22 5.311 10.643 -1.786 1.00 1.00 O ATOM 0 H GLY A 22 1.224 9.767 -2.739 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.002 11.023 -3.332 1.00 1.00 H new ATOM 0 HA3 GLY A 22 2.987 11.799 -1.761 1.00 1.00 H new ATOM 305 N MET A 23 4.097 8.761 -1.623 1.00 1.00 N ATOM 306 CA MET A 23 5.248 7.935 -1.246 1.00 1.00 C ATOM 307 C MET A 23 5.638 6.993 -2.387 1.00 1.00 C ATOM 308 O MET A 23 5.013 7.007 -3.447 1.00 1.00 O ATOM 309 CB MET A 23 4.937 7.143 0.024 1.00 1.00 C ATOM 310 CG MET A 23 4.852 8.014 1.269 1.00 1.00 C ATOM 311 SD MET A 23 6.403 8.861 1.631 1.00 1.00 S ATOM 312 CE MET A 23 5.810 10.480 2.118 1.00 1.00 C ATOM 0 H MET A 23 3.212 8.256 -1.677 1.00 1.00 H new ATOM 0 HA MET A 23 6.094 8.593 -1.048 1.00 1.00 H new ATOM 0 HB2 MET A 23 3.992 6.615 -0.107 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.708 6.386 0.170 1.00 1.00 H new ATOM 0 HG2 MET A 23 4.061 8.753 1.138 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.572 7.396 2.122 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.658 11.117 2.372 1.00 1.00 H new ATOM 0 HE2 MET A 23 5.254 10.927 1.294 1.00 1.00 H new ATOM 0 HE3 MET A 23 5.157 10.383 2.985 1.00 1.00 H new ATOM 322 N ARG A 24 6.676 6.180 -2.172 1.00 1.00 N ATOM 323 CA ARG A 24 7.136 5.248 -3.206 1.00 1.00 C ATOM 324 C ARG A 24 7.220 3.806 -2.685 1.00 1.00 C ATOM 325 O ARG A 24 7.447 3.574 -1.498 1.00 1.00 O ATOM 326 CB ARG A 24 8.515 5.679 -3.728 1.00 1.00 C ATOM 327 CG ARG A 24 8.536 7.050 -4.392 1.00 1.00 C ATOM 328 CD ARG A 24 9.889 7.333 -5.034 1.00 1.00 C ATOM 329 NE ARG A 24 10.013 8.720 -5.490 1.00 1.00 N ATOM 330 CZ ARG A 24 11.118 9.230 -6.043 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.204 8.481 -6.198 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.134 10.497 -6.438 1.00 1.00 N ATOM 0 H ARG A 24 7.208 6.147 -1.303 1.00 1.00 H new ATOM 0 HA ARG A 24 6.404 5.274 -4.013 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.220 5.680 -2.897 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.867 4.937 -4.444 1.00 1.00 H new ATOM 0 HG2 ARG A 24 7.754 7.102 -5.149 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.314 7.819 -3.652 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.681 7.117 -4.316 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.034 6.661 -5.880 1.00 1.00 H new ATOM 0 HE ARG A 24 9.206 9.334 -5.379 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.200 7.507 -5.894 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.042 8.879 -6.621 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.305 11.079 -6.319 1.00 1.00 H new ATOM 0 HH22 ARG A 24 11.976 10.889 -6.860 1.00 1.00 H new ATOM 346 N PHE A 25 7.052 2.847 -3.604 1.00 1.00 N ATOM 347 CA PHE A 25 7.127 1.411 -3.290 1.00 1.00 C ATOM 348 C PHE A 25 6.127 0.970 -2.207 1.00 1.00 C ATOM 349 O PHE A 25 5.881 1.683 -1.226 1.00 1.00 O ATOM 350 CB PHE A 25 8.552 1.043 -2.862 1.00 1.00 C ATOM 351 CG PHE A 25 9.621 1.501 -3.820 1.00 1.00 C ATOM 352 CD1 PHE A 25 10.104 0.649 -4.802 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.144 2.781 -3.735 1.00 1.00 C ATOM 354 CE1 PHE A 25 11.088 1.066 -5.680 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.128 3.204 -4.610 1.00 1.00 C ATOM 356 CZ PHE A 25 11.600 2.346 -5.584 1.00 1.00 C ATOM 0 H PHE A 25 6.860 3.043 -4.587 1.00 1.00 H new ATOM 0 HA PHE A 25 6.856 0.879 -4.202 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.748 1.476 -1.881 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.618 -0.039 -2.751 1.00 1.00 H new ATOM 0 HD1 PHE A 25 9.707 -0.352 -4.882 1.00 1.00 H new ATOM 0 HD2 PHE A 25 9.779 3.457 -2.976 1.00 1.00 H new ATOM 0 HE1 PHE A 25 11.456 0.392 -6.440 1.00 1.00 H new ATOM 0 HE2 PHE A 25 11.527 4.205 -4.532 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.367 2.675 -6.269 1.00 1.00 H new ATOM 460 N LYS A 32 -5.286 -5.743 4.310 1.00 1.00 N ATOM 461 CA LYS A 32 -4.489 -4.557 4.654 1.00 1.00 C ATOM 462 C LYS A 32 -3.462 -4.209 3.561 1.00 1.00 C ATOM 463 O LYS A 32 -3.124 -5.045 2.723 1.00 1.00 O ATOM 464 CB LYS A 32 -3.794 -4.759 6.005 1.00 1.00 C ATOM 465 CG LYS A 32 -4.520 -4.089 7.162 1.00 1.00 C ATOM 466 CD LYS A 32 -4.414 -4.902 8.443 1.00 1.00 C ATOM 467 CE LYS A 32 -5.668 -4.766 9.294 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.722 -5.787 10.376 1.00 1.00 N ATOM 0 HA LYS A 32 -5.174 -3.712 4.728 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.711 -5.827 6.207 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.779 -4.366 5.946 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.102 -3.096 7.327 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.570 -3.954 6.903 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.252 -5.951 8.197 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.547 -4.571 9.015 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.701 -3.769 9.734 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.549 -4.863 8.659 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -6.592 -5.658 10.931 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.717 -6.738 9.956 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.895 -5.678 10.997 1.00 1.00 H new ATOM 482 N CYS A 33 -2.974 -2.961 3.588 1.00 1.00 N ATOM 483 CA CYS A 33 -1.991 -2.470 2.608 1.00 1.00 C ATOM 484 C CYS A 33 -0.620 -2.262 3.265 1.00 1.00 C ATOM 485 O CYS A 33 -0.522 -2.130 4.484 1.00 1.00 O ATOM 486 CB CYS A 33 -2.420 -1.100 2.074 1.00 1.00 C ATOM 487 SG CYS A 33 -2.737 -1.054 0.270 1.00 1.00 S ATOM 0 H CYS A 33 -3.246 -2.267 4.284 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.933 -3.213 1.813 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.324 -0.787 2.597 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.645 -0.372 2.313 1.00 1.00 H new ATOM 492 N HIS A 34 0.431 -2.234 2.449 1.00 1.00 N ATOM 493 CA HIS A 34 1.779 -1.970 2.949 1.00 1.00 C ATOM 494 C HIS A 34 2.423 -0.815 2.166 1.00 1.00 C ATOM 495 O HIS A 34 2.540 -0.885 0.943 1.00 1.00 O ATOM 496 CB HIS A 34 2.648 -3.228 2.850 1.00 1.00 C ATOM 497 CG HIS A 34 2.520 -4.140 4.033 1.00 1.00 C ATOM 498 ND1 HIS A 34 3.595 -4.790 4.607 1.00 1.00 N ATOM 499 CD2 HIS A 34 1.435 -4.511 4.755 1.00 1.00 C ATOM 500 CE1 HIS A 34 3.177 -5.520 5.627 1.00 1.00 C ATOM 501 NE2 HIS A 34 1.870 -5.367 5.738 1.00 1.00 N ATOM 0 H HIS A 34 0.377 -2.390 1.442 1.00 1.00 H new ATOM 0 HA HIS A 34 1.706 -1.684 3.998 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.377 -3.777 1.948 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.691 -2.931 2.742 1.00 1.00 H new ATOM 0 HD2 HIS A 34 0.416 -4.193 4.589 1.00 1.00 H new ATOM 0 HE1 HIS A 34 3.798 -6.136 6.261 1.00 1.00 H new ATOM 0 HE2 HIS A 34 1.279 -5.812 6.440 1.00 1.00 H new ATOM 509 N CYS A 35 2.844 0.246 2.866 1.00 1.00 N ATOM 510 CA CYS A 35 3.497 1.387 2.208 1.00 1.00 C ATOM 511 C CYS A 35 4.874 1.644 2.834 1.00 1.00 C ATOM 512 O CYS A 35 5.022 1.551 4.053 1.00 1.00 O ATOM 513 CB CYS A 35 2.655 2.663 2.300 1.00 1.00 C ATOM 514 SG CYS A 35 1.420 2.835 0.961 1.00 1.00 S ATOM 0 H CYS A 35 2.746 0.339 3.877 1.00 1.00 H new ATOM 0 HA CYS A 35 3.608 1.129 1.155 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.140 2.678 3.260 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.319 3.527 2.281 1.00 1.00 H new ATOM 519 N THR A 36 5.888 1.964 2.019 1.00 1.00 N ATOM 520 CA THR A 36 7.228 2.228 2.564 1.00 1.00 C ATOM 521 C THR A 36 7.709 3.653 2.245 1.00 1.00 C ATOM 522 O THR A 36 8.079 3.943 1.107 1.00 1.00 O ATOM 523 CB THR A 36 8.265 1.222 2.027 1.00 1.00 C ATOM 524 OG1 THR A 36 9.575 1.578 2.484 1.00 1.00 O ATOM 525 CG2 THR A 36 8.250 1.178 0.506 1.00 1.00 C ATOM 0 H THR A 36 5.812 2.045 1.005 1.00 1.00 H new ATOM 0 HA THR A 36 7.141 2.118 3.645 1.00 1.00 H new ATOM 0 HB THR A 36 8.002 0.233 2.403 1.00 1.00 H new ATOM 0 HG1 THR A 36 10.228 0.933 2.140 1.00 1.00 H new ATOM 0 HG21 THR A 36 8.991 0.460 0.155 1.00 1.00 H new ATOM 0 HG22 THR A 36 7.261 0.876 0.160 1.00 1.00 H new ATOM 0 HG23 THR A 36 8.487 2.166 0.111 1.00 1.00 H new ATOM 533 N PRO A 37 7.720 4.565 3.248 1.00 1.00 N ATOM 534 CA PRO A 37 8.164 5.952 3.053 1.00 1.00 C ATOM 535 C PRO A 37 9.693 6.084 2.961 1.00 1.00 C ATOM 536 O PRO A 37 10.423 5.249 3.495 1.00 1.00 O ATOM 537 CB PRO A 37 7.638 6.662 4.297 1.00 1.00 C ATOM 538 CG PRO A 37 7.645 5.613 5.350 1.00 1.00 C ATOM 539 CD PRO A 37 7.302 4.324 4.649 1.00 1.00 C ATOM 0 HA PRO A 37 7.797 6.367 2.114 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.272 7.505 4.571 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.635 7.057 4.135 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.621 5.549 5.831 1.00 1.00 H new ATOM 0 HG3 PRO A 37 6.919 5.838 6.131 1.00 1.00 H new ATOM 0 HD2 PRO A 37 7.832 3.477 5.085 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.237 4.102 4.717 1.00 1.00 H new