USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 221 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 Set 1.1: A 20 THR OG1 : rot -36:sc= -3.21! USER MOD Set 1.2: A 27 LYS NZ :NH3+ -113:sc= -2.99! (180deg=-6.95!) USER MOD Set 1.3: A 29 ASN : amide:sc= -6.47! C(o=-13!,f=-35!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= 0.248! (180deg=-0.00657!) USER MOD Single : A 15 LYS NZ :NH3+ -152:sc= -0.514! (180deg=-2.71!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= -0.241! (180deg=-0.884!) USER MOD Single : A 23 ASN :FLIP amide:sc= -4.68! C(o=-5.4!,f=-4.7!) USER MOD Single : A 32 LYS NZ :NH3+ -143:sc= -2.8! (180deg=-5.74!) USER MOD Single : A 33 LYS NZ :NH3+ -137:sc= -2.65! (180deg=-7.81!) USER MOD ----------------------------------------------------------------- ATOM 37 N GLY A 4 4.041 7.736 -1.111 1.00 0.21 N ATOM 38 CA GLY A 4 3.941 6.742 -0.062 1.00 0.22 C ATOM 39 C GLY A 4 3.615 5.387 -0.669 1.00 0.19 C ATOM 40 O GLY A 4 4.086 4.366 -0.196 1.00 0.21 O ATOM 0 HA2 GLY A 4 4.879 6.687 0.491 1.00 0.22 H new ATOM 0 HA3 GLY A 4 3.167 7.028 0.650 1.00 0.22 H new ATOM 44 N CYS A 5 2.811 5.387 -1.739 1.00 0.20 N ATOM 45 CA CYS A 5 2.440 4.137 -2.398 1.00 0.21 C ATOM 46 C CYS A 5 3.661 3.409 -2.953 1.00 0.21 C ATOM 47 O CYS A 5 3.561 2.261 -3.378 1.00 0.26 O ATOM 48 CB CYS A 5 1.394 4.370 -3.491 1.00 0.24 C ATOM 49 SG CYS A 5 -0.192 3.748 -2.873 1.00 0.30 S ATOM 0 H CYS A 5 2.412 6.227 -2.159 1.00 0.20 H new ATOM 0 HA CYS A 5 1.992 3.495 -1.640 1.00 0.21 H new ATOM 0 HB2 CYS A 5 1.322 5.431 -3.732 1.00 0.24 H new ATOM 0 HB3 CYS A 5 1.677 3.853 -4.408 1.00 0.24 H new ATOM 54 N ALA A 6 4.819 4.058 -2.895 1.00 0.20 N ATOM 55 CA ALA A 6 6.064 3.434 -3.329 1.00 0.23 C ATOM 56 C ALA A 6 6.753 2.890 -2.081 1.00 0.21 C ATOM 57 O ALA A 6 7.184 1.730 -2.019 1.00 0.26 O ATOM 58 CB ALA A 6 6.962 4.454 -4.035 1.00 0.28 C ATOM 0 H ALA A 6 4.922 5.013 -2.553 1.00 0.20 H new ATOM 0 HA ALA A 6 5.864 2.633 -4.040 1.00 0.23 H new ATOM 0 HB1 ALA A 6 7.885 3.969 -4.351 1.00 0.28 H new ATOM 0 HB2 ALA A 6 6.444 4.852 -4.908 1.00 0.28 H new ATOM 0 HB3 ALA A 6 7.196 5.268 -3.350 1.00 0.28 H new ATOM 64 N GLU A 7 6.795 3.735 -1.059 1.00 0.20 N ATOM 65 CA GLU A 7 7.377 3.335 0.219 1.00 0.21 C ATOM 66 C GLU A 7 6.457 2.314 0.895 1.00 0.22 C ATOM 67 O GLU A 7 6.913 1.357 1.511 1.00 0.33 O ATOM 68 CB GLU A 7 7.555 4.558 1.124 1.00 0.27 C ATOM 69 CG GLU A 7 8.600 5.502 0.514 1.00 0.35 C ATOM 70 CD GLU A 7 7.965 6.359 -0.574 1.00 0.53 C ATOM 71 OE1 GLU A 7 7.150 7.203 -0.239 1.00 0.88 O ATOM 72 OE2 GLU A 7 8.301 6.159 -1.728 1.00 1.05 O ATOM 0 H GLU A 7 6.438 4.690 -1.087 1.00 0.20 H new ATOM 0 HA GLU A 7 8.355 2.886 0.045 1.00 0.21 H new ATOM 0 HB2 GLU A 7 6.604 5.078 1.241 1.00 0.27 H new ATOM 0 HB3 GLU A 7 7.871 4.244 2.119 1.00 0.27 H new ATOM 0 HG2 GLU A 7 9.021 6.141 1.291 1.00 0.35 H new ATOM 0 HG3 GLU A 7 9.424 4.923 0.096 1.00 0.35 H new ATOM 79 N CYS A 8 5.151 2.533 0.748 1.00 0.20 N ATOM 80 CA CYS A 8 4.135 1.646 1.317 1.00 0.22 C ATOM 81 C CYS A 8 4.454 0.188 1.000 1.00 0.23 C ATOM 82 O CYS A 8 4.672 -0.610 1.910 1.00 0.26 O ATOM 83 CB CYS A 8 2.749 2.010 0.769 1.00 0.24 C ATOM 84 SG CYS A 8 1.813 2.898 2.036 1.00 0.32 S ATOM 0 H CYS A 8 4.768 3.326 0.234 1.00 0.20 H new ATOM 0 HA CYS A 8 4.135 1.774 2.400 1.00 0.22 H new ATOM 0 HB2 CYS A 8 2.850 2.628 -0.123 1.00 0.24 H new ATOM 0 HB3 CYS A 8 2.215 1.107 0.473 1.00 0.24 H new ATOM 89 N PRO A 9 4.512 -0.176 -0.263 1.00 0.25 N ATOM 90 CA PRO A 9 4.852 -1.564 -0.655 1.00 0.28 C ATOM 91 C PRO A 9 6.162 -1.958 0.001 1.00 0.28 C ATOM 92 O PRO A 9 6.269 -3.021 0.617 1.00 0.33 O ATOM 93 CB PRO A 9 4.967 -1.535 -2.186 1.00 0.31 C ATOM 94 CG PRO A 9 4.891 -0.099 -2.593 1.00 0.30 C ATOM 95 CD PRO A 9 4.267 0.676 -1.430 1.00 0.27 C ATOM 0 HA PRO A 9 4.107 -2.295 -0.340 1.00 0.28 H new ATOM 0 HB2 PRO A 9 5.906 -1.981 -2.512 1.00 0.31 H new ATOM 0 HB3 PRO A 9 4.164 -2.111 -2.646 1.00 0.31 H new ATOM 0 HG2 PRO A 9 5.884 0.288 -2.822 1.00 0.30 H new ATOM 0 HG3 PRO A 9 4.289 0.013 -3.495 1.00 0.30 H new ATOM 0 HD2 PRO A 9 4.727 1.657 -1.312 1.00 0.27 H new ATOM 0 HD3 PRO A 9 3.201 0.841 -1.587 1.00 0.27 H new ATOM 103 N MET A 10 7.146 -1.060 -0.089 1.00 0.26 N ATOM 104 CA MET A 10 8.433 -1.303 0.546 1.00 0.29 C ATOM 105 C MET A 10 8.217 -1.503 2.048 1.00 0.29 C ATOM 106 O MET A 10 8.830 -2.368 2.670 1.00 0.37 O ATOM 107 CB MET A 10 9.365 -0.116 0.299 1.00 0.33 C ATOM 108 CG MET A 10 9.930 -0.190 -1.122 1.00 0.46 C ATOM 109 SD MET A 10 11.453 0.781 -1.212 1.00 1.21 S ATOM 110 CE MET A 10 11.916 0.320 -2.899 1.00 1.98 C ATOM 0 H MET A 10 7.074 -0.173 -0.588 1.00 0.26 H new ATOM 0 HA MET A 10 8.891 -2.198 0.124 1.00 0.29 H new ATOM 0 HB2 MET A 10 8.823 0.819 0.437 1.00 0.33 H new ATOM 0 HB3 MET A 10 10.178 -0.123 1.025 1.00 0.33 H new ATOM 0 HG2 MET A 10 10.130 -1.227 -1.393 1.00 0.46 H new ATOM 0 HG3 MET A 10 9.200 0.191 -1.836 1.00 0.46 H new ATOM 0 HE1 MET A 10 12.848 0.816 -3.169 1.00 1.98 H new ATOM 0 HE2 MET A 10 12.050 -0.760 -2.957 1.00 1.98 H new ATOM 0 HE3 MET A 10 11.129 0.626 -3.589 1.00 1.98 H new ATOM 120 N HIS A 11 7.317 -0.697 2.609 1.00 0.27 N ATOM 121 CA HIS A 11 6.981 -0.772 4.027 1.00 0.29 C ATOM 122 C HIS A 11 6.015 -1.934 4.291 1.00 0.27 C ATOM 123 O HIS A 11 5.467 -2.068 5.385 1.00 0.34 O ATOM 124 CB HIS A 11 6.338 0.549 4.461 1.00 0.34 C ATOM 125 CG HIS A 11 7.407 1.521 4.876 1.00 0.57 C ATOM 126 ND1 HIS A 11 7.340 2.226 6.066 1.00 1.23 N ATOM 127 CD2 HIS A 11 8.574 1.913 4.273 1.00 1.06 C ATOM 128 CE1 HIS A 11 8.438 2.999 6.143 1.00 1.31 C ATOM 129 NE2 HIS A 11 9.226 2.847 5.074 1.00 1.15 N ATOM 0 H HIS A 11 6.804 0.021 2.097 1.00 0.27 H new ATOM 0 HA HIS A 11 7.891 -0.946 4.601 1.00 0.29 H new ATOM 0 HB2 HIS A 11 5.752 0.966 3.642 1.00 0.34 H new ATOM 0 HB3 HIS A 11 5.650 0.375 5.288 1.00 0.34 H new ATOM 0 HD2 HIS A 11 8.933 1.552 3.321 1.00 1.06 H new ATOM 0 HE1 HIS A 11 8.656 3.661 6.968 1.00 1.31 H new ATOM 0 HE2 HIS A 11 10.113 3.314 4.886 1.00 1.15 H new ATOM 137 N CYS A 12 5.825 -2.778 3.278 1.00 0.22 N ATOM 138 CA CYS A 12 4.942 -3.943 3.394 1.00 0.22 C ATOM 139 C CYS A 12 5.779 -5.198 3.652 1.00 0.23 C ATOM 140 O CYS A 12 6.911 -5.300 3.184 1.00 0.26 O ATOM 141 CB CYS A 12 4.099 -4.124 2.135 1.00 0.23 C ATOM 142 SG CYS A 12 2.448 -4.694 2.617 1.00 0.24 S ATOM 0 H CYS A 12 6.270 -2.679 2.366 1.00 0.22 H new ATOM 0 HA CYS A 12 4.263 -3.779 4.231 1.00 0.22 H new ATOM 0 HB2 CYS A 12 4.029 -3.183 1.589 1.00 0.23 H new ATOM 0 HB3 CYS A 12 4.568 -4.847 1.467 1.00 0.23 H new ATOM 147 N LYS A 13 5.239 -6.136 4.426 1.00 0.24 N ATOM 148 CA LYS A 13 5.986 -7.354 4.763 1.00 0.27 C ATOM 149 C LYS A 13 5.666 -8.510 3.818 1.00 0.26 C ATOM 150 O LYS A 13 4.525 -8.708 3.388 1.00 0.25 O ATOM 151 CB LYS A 13 5.680 -7.778 6.200 1.00 0.34 C ATOM 152 CG LYS A 13 6.677 -8.855 6.653 1.00 0.52 C ATOM 153 CD LYS A 13 5.914 -10.045 7.256 1.00 0.74 C ATOM 154 CE LYS A 13 6.686 -11.345 7.004 1.00 0.72 C ATOM 155 NZ LYS A 13 5.788 -12.322 6.321 1.00 1.04 N ATOM 0 H LYS A 13 4.303 -6.083 4.828 1.00 0.24 H new ATOM 0 HA LYS A 13 7.045 -7.118 4.658 1.00 0.27 H new ATOM 0 HB2 LYS A 13 5.738 -6.915 6.863 1.00 0.34 H new ATOM 0 HB3 LYS A 13 4.662 -8.162 6.266 1.00 0.34 H new ATOM 0 HG2 LYS A 13 7.278 -9.187 5.807 1.00 0.52 H new ATOM 0 HG3 LYS A 13 7.365 -8.441 7.390 1.00 0.52 H new ATOM 0 HD2 LYS A 13 5.778 -9.895 8.327 1.00 0.74 H new ATOM 0 HD3 LYS A 13 4.920 -10.111 6.814 1.00 0.74 H new ATOM 0 HE2 LYS A 13 7.564 -11.148 6.389 1.00 0.72 H new ATOM 0 HE3 LYS A 13 7.044 -11.759 7.947 1.00 0.72 H new ATOM 0 HZ1 LYS A 13 6.198 -13.276 6.388 1.00 1.04 H new ATOM 0 HZ2 LYS A 13 4.854 -12.314 6.778 1.00 1.04 H new ATOM 0 HZ3 LYS A 13 5.686 -12.059 5.320 1.00 1.04 H new ATOM 169 N GLY A 14 6.716 -9.257 3.498 1.00 0.31 N ATOM 170 CA GLY A 14 6.629 -10.402 2.593 1.00 0.35 C ATOM 171 C GLY A 14 5.514 -11.370 2.973 1.00 0.29 C ATOM 172 O GLY A 14 5.352 -11.722 4.147 1.00 0.33 O ATOM 0 H GLY A 14 7.655 -9.087 3.858 1.00 0.31 H new ATOM 0 HA2 GLY A 14 6.463 -10.045 1.577 1.00 0.35 H new ATOM 0 HA3 GLY A 14 7.581 -10.933 2.593 1.00 0.35 H new ATOM 176 N LYS A 15 4.773 -11.796 1.945 1.00 0.31 N ATOM 177 CA LYS A 15 3.656 -12.744 2.074 1.00 0.31 C ATOM 178 C LYS A 15 2.307 -12.035 1.918 1.00 0.30 C ATOM 179 O LYS A 15 1.303 -12.676 1.587 1.00 0.36 O ATOM 180 CB LYS A 15 3.696 -13.497 3.415 1.00 0.34 C ATOM 181 CG LYS A 15 2.619 -14.594 3.443 1.00 0.43 C ATOM 182 CD LYS A 15 2.960 -15.704 2.431 1.00 0.53 C ATOM 183 CE LYS A 15 2.179 -15.518 1.117 1.00 0.56 C ATOM 184 NZ LYS A 15 0.837 -14.921 1.393 1.00 0.54 N ATOM 0 H LYS A 15 4.933 -11.489 0.985 1.00 0.31 H new ATOM 0 HA LYS A 15 3.768 -13.472 1.270 1.00 0.31 H new ATOM 0 HB2 LYS A 15 4.681 -13.941 3.561 1.00 0.34 H new ATOM 0 HB3 LYS A 15 3.535 -12.799 4.237 1.00 0.34 H new ATOM 0 HG2 LYS A 15 2.546 -15.016 4.445 1.00 0.43 H new ATOM 0 HG3 LYS A 15 1.646 -14.164 3.207 1.00 0.43 H new ATOM 0 HD2 LYS A 15 4.030 -15.696 2.225 1.00 0.53 H new ATOM 0 HD3 LYS A 15 2.726 -16.677 2.862 1.00 0.53 H new ATOM 0 HE2 LYS A 15 2.740 -14.873 0.441 1.00 0.56 H new ATOM 0 HE3 LYS A 15 2.061 -16.479 0.616 1.00 0.56 H new ATOM 0 HZ1 LYS A 15 0.166 -15.220 0.657 1.00 0.54 H new ATOM 0 HZ2 LYS A 15 0.498 -15.243 2.322 1.00 0.54 H new ATOM 0 HZ3 LYS A 15 0.912 -13.884 1.392 1.00 0.54 H new ATOM 198 N MET A 16 2.282 -10.719 2.141 1.00 0.25 N ATOM 199 CA MET A 16 1.037 -9.957 2.005 1.00 0.26 C ATOM 200 C MET A 16 1.298 -8.595 1.348 1.00 0.26 C ATOM 201 O MET A 16 1.665 -7.630 2.026 1.00 0.28 O ATOM 202 CB MET A 16 0.399 -9.734 3.389 1.00 0.32 C ATOM 203 CG MET A 16 0.343 -11.045 4.184 1.00 0.48 C ATOM 204 SD MET A 16 0.695 -10.698 5.926 1.00 1.75 S ATOM 205 CE MET A 16 -0.055 -12.191 6.620 1.00 2.11 C ATOM 0 H MET A 16 3.095 -10.166 2.412 1.00 0.25 H new ATOM 0 HA MET A 16 0.359 -10.531 1.374 1.00 0.26 H new ATOM 0 HB2 MET A 16 0.974 -8.992 3.943 1.00 0.32 H new ATOM 0 HB3 MET A 16 -0.608 -9.333 3.270 1.00 0.32 H new ATOM 0 HG2 MET A 16 -0.641 -11.504 4.083 1.00 0.48 H new ATOM 0 HG3 MET A 16 1.068 -11.756 3.788 1.00 0.48 H new ATOM 0 HE1 MET A 16 0.052 -12.181 7.705 1.00 2.11 H new ATOM 0 HE2 MET A 16 -1.113 -12.221 6.360 1.00 2.11 H new ATOM 0 HE3 MET A 16 0.444 -13.071 6.214 1.00 2.11 H new ATOM 215 N ALA A 17 1.080 -8.513 0.034 1.00 0.28 N ATOM 216 CA ALA A 17 1.283 -7.256 -0.693 1.00 0.31 C ATOM 217 C ALA A 17 -0.050 -6.656 -1.121 1.00 0.28 C ATOM 218 O ALA A 17 -0.903 -7.344 -1.678 1.00 0.34 O ATOM 219 CB ALA A 17 2.156 -7.491 -1.928 1.00 0.42 C ATOM 0 H ALA A 17 0.766 -9.292 -0.544 1.00 0.28 H new ATOM 0 HA ALA A 17 1.785 -6.558 -0.023 1.00 0.31 H new ATOM 0 HB1 ALA A 17 2.298 -6.549 -2.458 1.00 0.42 H new ATOM 0 HB2 ALA A 17 3.125 -7.883 -1.619 1.00 0.42 H new ATOM 0 HB3 ALA A 17 1.668 -8.208 -2.588 1.00 0.42 H new ATOM 225 N LYS A 18 -0.227 -5.372 -0.834 1.00 0.24 N ATOM 226 CA LYS A 18 -1.474 -4.697 -1.170 1.00 0.23 C ATOM 227 C LYS A 18 -1.304 -3.172 -1.187 1.00 0.20 C ATOM 228 O LYS A 18 -1.619 -2.487 -0.208 1.00 0.24 O ATOM 229 CB LYS A 18 -2.537 -5.105 -0.154 1.00 0.27 C ATOM 230 CG LYS A 18 -1.950 -5.034 1.261 1.00 0.26 C ATOM 231 CD LYS A 18 -1.299 -6.374 1.636 1.00 0.29 C ATOM 232 CE LYS A 18 -1.081 -6.442 3.151 1.00 0.28 C ATOM 233 NZ LYS A 18 0.376 -6.302 3.443 1.00 0.32 N ATOM 0 H LYS A 18 0.468 -4.783 -0.375 1.00 0.24 H new ATOM 0 HA LYS A 18 -1.780 -4.995 -2.173 1.00 0.23 H new ATOM 0 HB2 LYS A 18 -3.402 -4.447 -0.233 1.00 0.27 H new ATOM 0 HB3 LYS A 18 -2.886 -6.116 -0.364 1.00 0.27 H new ATOM 0 HG2 LYS A 18 -1.211 -4.235 1.316 1.00 0.26 H new ATOM 0 HG3 LYS A 18 -2.736 -4.791 1.976 1.00 0.26 H new ATOM 0 HD2 LYS A 18 -1.934 -7.199 1.314 1.00 0.29 H new ATOM 0 HD3 LYS A 18 -0.346 -6.483 1.117 1.00 0.29 H new ATOM 0 HE2 LYS A 18 -1.641 -5.650 3.647 1.00 0.28 H new ATOM 0 HE3 LYS A 18 -1.453 -7.389 3.542 1.00 0.28 H new ATOM 0 HZ1 LYS A 18 0.536 -6.398 4.466 1.00 0.32 H new ATOM 0 HZ2 LYS A 18 0.904 -7.043 2.939 1.00 0.32 H new ATOM 0 HZ3 LYS A 18 0.705 -5.367 3.128 1.00 0.32 H new ATOM 247 N PRO A 19 -0.813 -2.637 -2.279 1.00 0.22 N ATOM 248 CA PRO A 19 -0.588 -1.165 -2.430 1.00 0.24 C ATOM 249 C PRO A 19 -1.897 -0.382 -2.564 1.00 0.21 C ATOM 250 O PRO A 19 -2.598 -0.493 -3.570 1.00 0.38 O ATOM 251 CB PRO A 19 0.255 -1.061 -3.705 1.00 0.34 C ATOM 252 CG PRO A 19 -0.078 -2.281 -4.499 1.00 0.36 C ATOM 253 CD PRO A 19 -0.421 -3.378 -3.490 1.00 0.30 C ATOM 0 HA PRO A 19 -0.102 -0.733 -1.555 1.00 0.24 H new ATOM 0 HB2 PRO A 19 0.018 -0.154 -4.260 1.00 0.34 H new ATOM 0 HB3 PRO A 19 1.319 -1.022 -3.471 1.00 0.34 H new ATOM 0 HG2 PRO A 19 -0.919 -2.092 -5.166 1.00 0.36 H new ATOM 0 HG3 PRO A 19 0.764 -2.579 -5.124 1.00 0.36 H new ATOM 0 HD2 PRO A 19 -1.231 -4.012 -3.850 1.00 0.30 H new ATOM 0 HD3 PRO A 19 0.433 -4.028 -3.301 1.00 0.30 H new ATOM 261 N THR A 20 -2.215 0.408 -1.538 1.00 0.20 N ATOM 262 CA THR A 20 -3.442 1.207 -1.546 1.00 0.17 C ATOM 263 C THR A 20 -3.121 2.697 -1.505 1.00 0.16 C ATOM 264 O THR A 20 -2.517 3.181 -0.542 1.00 0.21 O ATOM 265 CB THR A 20 -4.315 0.849 -0.338 1.00 0.20 C ATOM 266 OG1 THR A 20 -3.735 1.386 0.842 1.00 0.23 O ATOM 267 CG2 THR A 20 -4.412 -0.667 -0.198 1.00 0.27 C ATOM 0 H THR A 20 -1.646 0.512 -0.698 1.00 0.20 H new ATOM 0 HA THR A 20 -3.980 0.985 -2.468 1.00 0.17 H new ATOM 0 HB THR A 20 -5.312 1.265 -0.485 1.00 0.20 H new ATOM 0 HG1 THR A 20 -2.758 1.343 0.775 1.00 0.23 H new ATOM 0 HG21 THR A 20 -5.034 -0.914 0.662 1.00 0.27 H new ATOM 0 HG22 THR A 20 -4.857 -1.088 -1.100 1.00 0.27 H new ATOM 0 HG23 THR A 20 -3.415 -1.084 -0.057 1.00 0.27 H new ATOM 275 N CYS A 21 -3.532 3.417 -2.545 1.00 0.16 N ATOM 276 CA CYS A 21 -3.299 4.857 -2.614 1.00 0.17 C ATOM 277 C CYS A 21 -4.631 5.604 -2.520 1.00 0.17 C ATOM 278 O CYS A 21 -5.487 5.469 -3.396 1.00 0.24 O ATOM 279 CB CYS A 21 -2.608 5.227 -3.929 1.00 0.20 C ATOM 280 SG CYS A 21 -1.467 3.911 -4.428 1.00 0.22 S ATOM 0 H CYS A 21 -4.026 3.029 -3.349 1.00 0.16 H new ATOM 0 HA CYS A 21 -2.656 5.141 -1.781 1.00 0.17 H new ATOM 0 HB2 CYS A 21 -3.354 5.386 -4.708 1.00 0.20 H new ATOM 0 HB3 CYS A 21 -2.064 6.164 -3.811 1.00 0.20 H new ATOM 285 N GLU A 22 -4.808 6.388 -1.459 1.00 0.17 N ATOM 286 CA GLU A 22 -6.028 7.126 -1.267 1.00 0.20 C ATOM 287 C GLU A 22 -5.721 8.517 -0.728 1.00 0.22 C ATOM 288 O GLU A 22 -5.028 8.679 0.274 1.00 0.25 O ATOM 289 CB GLU A 22 -6.967 6.370 -0.310 1.00 0.27 C ATOM 290 CG GLU A 22 -6.188 5.355 0.550 1.00 0.36 C ATOM 291 CD GLU A 22 -6.384 3.933 0.016 1.00 0.41 C ATOM 292 OE1 GLU A 22 -5.870 3.640 -1.045 1.00 0.66 O ATOM 293 OE2 GLU A 22 -7.034 3.144 0.689 1.00 0.36 O ATOM 0 H GLU A 22 -4.113 6.521 -0.724 1.00 0.17 H new ATOM 0 HA GLU A 22 -6.530 7.230 -2.229 1.00 0.20 H new ATOM 0 HB2 GLU A 22 -7.480 7.081 0.338 1.00 0.27 H new ATOM 0 HB3 GLU A 22 -7.734 5.851 -0.884 1.00 0.27 H new ATOM 0 HG2 GLU A 22 -5.128 5.607 0.548 1.00 0.36 H new ATOM 0 HG3 GLU A 22 -6.527 5.411 1.584 1.00 0.36 H new ATOM 300 N ASN A 23 -6.238 9.505 -1.432 1.00 0.26 N ATOM 301 CA ASN A 23 -6.055 10.921 -1.080 1.00 0.31 C ATOM 302 C ASN A 23 -4.610 11.228 -0.683 1.00 0.26 C ATOM 303 O ASN A 23 -4.348 11.808 0.372 1.00 0.29 O ATOM 304 CB ASN A 23 -7.013 11.314 0.050 1.00 0.40 C ATOM 305 CG ASN A 23 -6.786 10.444 1.281 1.00 0.51 C ATOM 306 OD1 ASN A 23 -5.650 10.503 1.903 1.00 0.72 O flip ATOM 307 ND2 ASN A 23 -7.670 9.692 1.683 1.00 0.61 N flip ATOM 0 H ASN A 23 -6.801 9.359 -2.270 1.00 0.26 H new ATOM 0 HA ASN A 23 -6.283 11.513 -1.966 1.00 0.31 H new ATOM 0 HB2 ASN A 23 -6.866 12.363 0.309 1.00 0.40 H new ATOM 0 HB3 ASN A 23 -8.044 11.210 -0.289 1.00 0.40 H new ATOM 0 HD21 ASN A 23 -8.563 9.647 1.193 1.00 0.61 H new ATOM 0 HD22 ASN A 23 -7.511 9.113 2.507 1.00 0.61 H new ATOM 314 N GLU A 24 -3.683 10.826 -1.545 1.00 0.25 N ATOM 315 CA GLU A 24 -2.254 11.045 -1.319 1.00 0.28 C ATOM 316 C GLU A 24 -1.725 10.191 -0.167 1.00 0.26 C ATOM 317 O GLU A 24 -0.523 10.180 0.099 1.00 0.36 O ATOM 318 CB GLU A 24 -1.959 12.529 -1.054 1.00 0.35 C ATOM 319 CG GLU A 24 -1.915 13.294 -2.384 1.00 0.34 C ATOM 320 CD GLU A 24 -0.789 12.766 -3.268 1.00 0.41 C ATOM 321 OE1 GLU A 24 0.365 12.989 -2.935 1.00 0.59 O ATOM 322 OE2 GLU A 24 -1.089 12.154 -4.282 1.00 0.57 O ATOM 0 H GLU A 24 -3.896 10.341 -2.417 1.00 0.25 H new ATOM 0 HA GLU A 24 -1.737 10.741 -2.229 1.00 0.28 H new ATOM 0 HB2 GLU A 24 -2.726 12.952 -0.406 1.00 0.35 H new ATOM 0 HB3 GLU A 24 -1.008 12.633 -0.532 1.00 0.35 H new ATOM 0 HG2 GLU A 24 -2.869 13.192 -2.901 1.00 0.34 H new ATOM 0 HG3 GLU A 24 -1.768 14.357 -2.194 1.00 0.34 H new ATOM 329 N VAL A 25 -2.613 9.459 0.503 1.00 0.21 N ATOM 330 CA VAL A 25 -2.193 8.595 1.602 1.00 0.20 C ATOM 331 C VAL A 25 -2.082 7.154 1.108 1.00 0.18 C ATOM 332 O VAL A 25 -2.988 6.640 0.446 1.00 0.29 O ATOM 333 CB VAL A 25 -3.190 8.689 2.765 1.00 0.28 C ATOM 334 CG1 VAL A 25 -2.921 7.564 3.768 1.00 0.35 C ATOM 335 CG2 VAL A 25 -3.024 10.041 3.471 1.00 0.48 C ATOM 0 H VAL A 25 -3.614 9.447 0.307 1.00 0.21 H new ATOM 0 HA VAL A 25 -1.217 8.923 1.961 1.00 0.20 H new ATOM 0 HB VAL A 25 -4.204 8.596 2.377 1.00 0.28 H new ATOM 0 HG11 VAL A 25 -3.631 7.634 4.592 1.00 0.35 H new ATOM 0 HG12 VAL A 25 -3.034 6.600 3.272 1.00 0.35 H new ATOM 0 HG13 VAL A 25 -1.906 7.656 4.154 1.00 0.35 H new ATOM 0 HG21 VAL A 25 -3.732 10.109 4.297 1.00 0.48 H new ATOM 0 HG22 VAL A 25 -2.008 10.128 3.855 1.00 0.48 H new ATOM 0 HG23 VAL A 25 -3.215 10.847 2.763 1.00 0.48 H new ATOM 345 N CYS A 26 -0.954 6.514 1.407 1.00 0.18 N ATOM 346 CA CYS A 26 -0.725 5.147 0.969 1.00 0.22 C ATOM 347 C CYS A 26 -0.718 4.170 2.133 1.00 0.19 C ATOM 348 O CYS A 26 -0.139 4.439 3.186 1.00 0.22 O ATOM 349 CB CYS A 26 0.620 5.055 0.262 1.00 0.31 C ATOM 350 SG CYS A 26 1.940 4.840 1.485 1.00 0.32 S ATOM 0 H CYS A 26 -0.191 6.920 1.948 1.00 0.18 H new ATOM 0 HA CYS A 26 -1.541 4.882 0.296 1.00 0.22 H new ATOM 0 HB2 CYS A 26 0.618 4.218 -0.436 1.00 0.31 H new ATOM 0 HB3 CYS A 26 0.797 5.958 -0.323 1.00 0.31 H new ATOM 355 N LYS A 27 -1.353 3.025 1.926 1.00 0.19 N ATOM 356 CA LYS A 27 -1.398 1.984 2.956 1.00 0.20 C ATOM 357 C LYS A 27 -1.326 0.600 2.315 1.00 0.20 C ATOM 358 O LYS A 27 -1.648 0.439 1.133 1.00 0.26 O ATOM 359 CB LYS A 27 -2.685 2.092 3.781 1.00 0.23 C ATOM 360 CG LYS A 27 -3.096 3.561 3.922 1.00 0.24 C ATOM 361 CD LYS A 27 -4.115 3.917 2.837 1.00 0.28 C ATOM 362 CE LYS A 27 -5.397 3.121 3.066 1.00 0.26 C ATOM 363 NZ LYS A 27 -5.508 2.050 2.036 1.00 0.20 N ATOM 0 H LYS A 27 -1.842 2.789 1.063 1.00 0.19 H new ATOM 0 HA LYS A 27 -0.540 2.125 3.614 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -3.483 1.527 3.300 1.00 0.23 H new ATOM 0 HB3 LYS A 27 -2.533 1.652 4.767 1.00 0.23 H new ATOM 0 HG2 LYS A 27 -3.525 3.736 4.909 1.00 0.24 H new ATOM 0 HG3 LYS A 27 -2.220 4.204 3.837 1.00 0.24 H new ATOM 0 HD2 LYS A 27 -4.328 4.986 2.859 1.00 0.28 H new ATOM 0 HD3 LYS A 27 -3.706 3.694 1.851 1.00 0.28 H new ATOM 0 HE2 LYS A 27 -5.392 2.682 4.064 1.00 0.26 H new ATOM 0 HE3 LYS A 27 -6.262 3.782 3.013 1.00 0.26 H new ATOM 0 HZ1 LYS A 27 -6.313 2.253 1.410 1.00 0.20 H new ATOM 0 HZ2 LYS A 27 -4.633 2.016 1.475 1.00 0.20 H new ATOM 0 HZ3 LYS A 27 -5.655 1.133 2.503 1.00 0.20 H new ATOM 377 N CYS A 28 -0.920 -0.397 3.097 1.00 0.18 N ATOM 378 CA CYS A 28 -0.829 -1.765 2.592 1.00 0.18 C ATOM 379 C CYS A 28 -2.049 -2.572 3.048 1.00 0.19 C ATOM 380 O CYS A 28 -1.993 -3.279 4.056 1.00 0.24 O ATOM 381 CB CYS A 28 0.464 -2.429 3.081 1.00 0.21 C ATOM 382 SG CYS A 28 1.175 -3.403 1.724 1.00 0.24 S ATOM 0 H CYS A 28 -0.651 -0.286 4.075 1.00 0.18 H new ATOM 0 HA CYS A 28 -0.812 -1.739 1.502 1.00 0.18 H new ATOM 0 HB2 CYS A 28 1.174 -1.672 3.414 1.00 0.21 H new ATOM 0 HB3 CYS A 28 0.258 -3.071 3.938 1.00 0.21 H new ATOM 387 N ASN A 29 -3.157 -2.457 2.306 1.00 0.18 N ATOM 388 CA ASN A 29 -4.387 -3.180 2.664 1.00 0.21 C ATOM 389 C ASN A 29 -5.009 -3.879 1.452 1.00 0.21 C ATOM 390 O ASN A 29 -5.132 -3.300 0.375 1.00 0.26 O ATOM 391 CB ASN A 29 -5.430 -2.231 3.280 1.00 0.28 C ATOM 392 CG ASN A 29 -4.810 -0.899 3.675 1.00 0.25 C ATOM 393 OD1 ASN A 29 -5.282 0.150 3.242 1.00 0.35 O ATOM 394 ND2 ASN A 29 -3.790 -0.872 4.482 1.00 0.35 N ATOM 0 H ASN A 29 -3.230 -1.881 1.467 1.00 0.18 H new ATOM 0 HA ASN A 29 -4.100 -3.933 3.398 1.00 0.21 H new ATOM 0 HB2 ASN A 29 -6.235 -2.061 2.565 1.00 0.28 H new ATOM 0 HB3 ASN A 29 -5.876 -2.700 4.157 1.00 0.28 H new ATOM 0 HD21 ASN A 29 -3.380 0.021 4.757 1.00 0.35 H new ATOM 0 HD22 ASN A 29 -3.400 -1.744 4.840 1.00 0.35 H new ATOM 401 N ILE A 30 -5.422 -5.127 1.653 1.00 0.23 N ATOM 402 CA ILE A 30 -6.057 -5.916 0.592 1.00 0.25 C ATOM 403 C ILE A 30 -7.494 -5.469 0.355 1.00 0.27 C ATOM 404 O ILE A 30 -8.207 -5.093 1.285 1.00 0.29 O ATOM 405 CB ILE A 30 -6.025 -7.424 0.911 1.00 0.29 C ATOM 406 CG1 ILE A 30 -5.701 -7.645 2.390 1.00 0.30 C ATOM 407 CG2 ILE A 30 -4.975 -8.125 0.042 1.00 0.33 C ATOM 408 CD1 ILE A 30 -4.214 -7.366 2.618 1.00 0.33 C ATOM 0 H ILE A 30 -5.330 -5.618 2.542 1.00 0.23 H new ATOM 0 HA ILE A 30 -5.482 -5.744 -0.318 1.00 0.25 H new ATOM 0 HB ILE A 30 -7.007 -7.846 0.695 1.00 0.29 H new ATOM 0 HG12 ILE A 30 -6.308 -6.986 3.011 1.00 0.30 H new ATOM 0 HG13 ILE A 30 -5.942 -8.668 2.680 1.00 0.30 H new ATOM 0 HG21 ILE A 30 -4.961 -9.190 0.276 1.00 0.33 H new ATOM 0 HG22 ILE A 30 -5.223 -7.988 -1.010 1.00 0.33 H new ATOM 0 HG23 ILE A 30 -3.993 -7.697 0.242 1.00 0.33 H new ATOM 0 HD11 ILE A 30 -3.972 -7.521 3.669 1.00 0.33 H new ATOM 0 HD12 ILE A 30 -3.619 -8.043 2.005 1.00 0.33 H new ATOM 0 HD13 ILE A 30 -3.991 -6.335 2.342 1.00 0.33 H new ATOM 420 N GLY A 31 -7.898 -5.510 -0.908 1.00 0.29 N ATOM 421 CA GLY A 31 -9.251 -5.107 -1.304 1.00 0.34 C ATOM 422 C GLY A 31 -9.226 -3.843 -2.156 1.00 0.33 C ATOM 423 O GLY A 31 -10.169 -3.563 -2.896 1.00 0.40 O ATOM 0 H GLY A 31 -7.309 -5.819 -1.682 1.00 0.29 H new ATOM 0 HA2 GLY A 31 -9.725 -5.915 -1.862 1.00 0.34 H new ATOM 0 HA3 GLY A 31 -9.857 -4.936 -0.414 1.00 0.34 H new ATOM 427 N LYS A 32 -8.133 -3.099 -2.057 1.00 0.29 N ATOM 428 CA LYS A 32 -7.970 -1.872 -2.832 1.00 0.30 C ATOM 429 C LYS A 32 -6.660 -1.927 -3.618 1.00 0.27 C ATOM 430 O LYS A 32 -5.584 -2.023 -3.033 1.00 0.42 O ATOM 431 CB LYS A 32 -7.969 -0.660 -1.893 1.00 0.36 C ATOM 432 CG LYS A 32 -8.416 0.592 -2.657 1.00 0.42 C ATOM 433 CD LYS A 32 -7.200 1.264 -3.305 1.00 0.34 C ATOM 434 CE LYS A 32 -7.647 2.074 -4.524 1.00 0.44 C ATOM 435 NZ LYS A 32 -6.544 2.098 -5.526 1.00 0.31 N ATOM 0 H LYS A 32 -7.345 -3.322 -1.449 1.00 0.29 H new ATOM 0 HA LYS A 32 -8.800 -1.777 -3.532 1.00 0.30 H new ATOM 0 HB2 LYS A 32 -8.637 -0.841 -1.051 1.00 0.36 H new ATOM 0 HB3 LYS A 32 -6.971 -0.509 -1.481 1.00 0.36 H new ATOM 0 HG2 LYS A 32 -9.145 0.322 -3.421 1.00 0.42 H new ATOM 0 HG3 LYS A 32 -8.909 1.288 -1.978 1.00 0.42 H new ATOM 0 HD2 LYS A 32 -6.706 1.916 -2.585 1.00 0.34 H new ATOM 0 HD3 LYS A 32 -6.472 0.510 -3.604 1.00 0.34 H new ATOM 0 HE2 LYS A 32 -8.542 1.632 -4.961 1.00 0.44 H new ATOM 0 HE3 LYS A 32 -7.906 3.090 -4.226 1.00 0.44 H new ATOM 0 HZ1 LYS A 32 -6.516 3.029 -5.989 1.00 0.31 H new ATOM 0 HZ2 LYS A 32 -5.637 1.922 -5.048 1.00 0.31 H new ATOM 0 HZ3 LYS A 32 -6.708 1.360 -6.241 1.00 0.31 H new ATOM 449 N LYS A 33 -6.756 -1.880 -4.945 1.00 0.28 N ATOM 450 CA LYS A 33 -5.560 -1.939 -5.786 1.00 0.29 C ATOM 451 C LYS A 33 -5.292 -0.599 -6.468 1.00 0.30 C ATOM 452 O LYS A 33 -6.217 0.183 -6.728 1.00 0.35 O ATOM 453 CB LYS A 33 -5.730 -3.034 -6.849 1.00 0.36 C ATOM 454 CG LYS A 33 -4.367 -3.384 -7.466 1.00 0.51 C ATOM 455 CD LYS A 33 -4.223 -2.693 -8.829 1.00 0.71 C ATOM 456 CE LYS A 33 -2.815 -2.931 -9.386 1.00 1.00 C ATOM 457 NZ LYS A 33 -2.320 -1.681 -10.032 1.00 0.98 N ATOM 0 H LYS A 33 -7.635 -1.802 -5.456 1.00 0.28 H new ATOM 0 HA LYS A 33 -4.708 -2.171 -5.147 1.00 0.29 H new ATOM 0 HB2 LYS A 33 -6.174 -3.922 -6.400 1.00 0.36 H new ATOM 0 HB3 LYS A 33 -6.414 -2.694 -7.627 1.00 0.36 H new ATOM 0 HG2 LYS A 33 -3.564 -3.068 -6.800 1.00 0.51 H new ATOM 0 HG3 LYS A 33 -4.277 -4.464 -7.584 1.00 0.51 H new ATOM 0 HD2 LYS A 33 -4.969 -3.080 -9.524 1.00 0.71 H new ATOM 0 HD3 LYS A 33 -4.407 -1.624 -8.726 1.00 0.71 H new ATOM 0 HE2 LYS A 33 -2.140 -3.231 -8.584 1.00 1.00 H new ATOM 0 HE3 LYS A 33 -2.831 -3.746 -10.110 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 -1.854 -1.916 -10.931 1.00 0.98 H new ATOM 0 HZ2 LYS A 33 -3.121 -1.043 -10.214 1.00 0.98 H new ATOM 0 HZ3 LYS A 33 -1.639 -1.211 -9.402 1.00 0.98 H new ATOM 471 N ASP A 34 -4.021 -0.354 -6.760 1.00 0.33 N ATOM 472 CA ASP A 34 -3.601 0.873 -7.422 1.00 0.40 C ATOM 473 C ASP A 34 -2.688 0.530 -8.599 1.00 0.63 C ATOM 474 O ASP A 34 -1.694 -0.155 -8.384 1.00 0.79 O ATOM 475 CB ASP A 34 -2.864 1.774 -6.425 1.00 0.39 C ATOM 476 CG ASP A 34 -3.854 2.695 -5.727 1.00 0.31 C ATOM 477 OD1 ASP A 34 -4.389 2.298 -4.696 1.00 0.33 O ATOM 478 OD2 ASP A 34 -4.088 3.776 -6.235 1.00 0.37 O ATOM 479 OXT ASP A 34 -3.008 0.917 -9.710 1.00 0.82 O ATOM 0 H ASP A 34 -3.257 -0.996 -6.546 1.00 0.33 H new ATOM 0 HA ASP A 34 -4.477 1.405 -7.794 1.00 0.40 H new ATOM 0 HB2 ASP A 34 -2.341 1.164 -5.689 1.00 0.39 H new ATOM 0 HB3 ASP A 34 -2.109 2.364 -6.944 1.00 0.39 H new