USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 230 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 23 SER OG : rot 140:sc= 0 USER MOD Set 1.2: A 26 HIS : no HD1:sc= -0.436 K(o=-0.44,f=-1.1) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 152:sc= 0.776 (180deg=0.27) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.381 11.729 3.966 1.00 0.00 N ATOM 2 CA GLY A 1 8.407 10.369 4.579 1.00 0.00 C ATOM 3 C GLY A 1 7.208 9.558 4.082 1.00 0.00 C ATOM 4 O GLY A 1 6.082 9.789 4.482 1.00 0.00 O ATOM 0 H1 GLY A 1 9.196 12.278 4.305 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.427 11.644 2.931 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.501 12.214 4.235 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.335 9.860 4.320 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.380 10.448 5.666 1.00 0.00 H new ATOM 10 N CYS A 2 7.443 8.611 3.209 1.00 0.00 N ATOM 11 CA CYS A 2 6.320 7.779 2.674 1.00 0.00 C ATOM 12 C CYS A 2 6.038 6.588 3.600 1.00 0.00 C ATOM 13 O CYS A 2 6.754 6.347 4.555 1.00 0.00 O ATOM 14 CB CYS A 2 6.803 7.292 1.304 1.00 0.00 C ATOM 15 SG CYS A 2 8.190 6.144 1.517 1.00 0.00 S ATOM 0 H CYS A 2 8.366 8.377 2.842 1.00 0.00 H new ATOM 0 HA CYS A 2 5.391 8.345 2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.988 6.798 0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.111 8.141 0.694 1.00 0.00 H new ATOM 20 N LYS A 3 4.998 5.842 3.319 1.00 0.00 N ATOM 21 CA LYS A 3 4.664 4.662 4.174 1.00 0.00 C ATOM 22 C LYS A 3 5.509 3.450 3.760 1.00 0.00 C ATOM 23 O LYS A 3 5.969 3.359 2.636 1.00 0.00 O ATOM 24 CB LYS A 3 3.178 4.392 3.921 1.00 0.00 C ATOM 25 CG LYS A 3 2.334 5.460 4.621 1.00 0.00 C ATOM 26 CD LYS A 3 0.863 5.271 4.246 1.00 0.00 C ATOM 27 CE LYS A 3 0.055 6.487 4.711 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.562 6.078 6.005 1.00 0.00 N ATOM 0 H LYS A 3 4.366 6.000 2.534 1.00 0.00 H new ATOM 0 HA LYS A 3 4.869 4.847 5.228 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.974 4.398 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.910 3.402 4.291 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.458 5.387 5.701 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.670 6.455 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.765 5.147 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.473 4.364 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.696 7.359 4.839 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.707 6.756 3.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.712 6.918 6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.475 5.615 5.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.071 5.415 6.497 1.00 0.00 H new ATOM 42 N GLY A 4 5.721 2.524 4.663 1.00 0.00 N ATOM 43 CA GLY A 4 6.538 1.317 4.331 1.00 0.00 C ATOM 44 C GLY A 4 5.617 0.119 4.072 1.00 0.00 C ATOM 45 O GLY A 4 4.997 0.018 3.030 1.00 0.00 O ATOM 0 H GLY A 4 5.362 2.553 5.617 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.151 1.513 3.451 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.220 1.092 5.151 1.00 0.00 H new ATOM 49 N PHE A 5 5.527 -0.790 5.015 1.00 0.00 N ATOM 50 CA PHE A 5 4.649 -1.988 4.834 1.00 0.00 C ATOM 51 C PHE A 5 3.635 -2.083 5.983 1.00 0.00 C ATOM 52 O PHE A 5 3.936 -1.761 7.117 1.00 0.00 O ATOM 53 CB PHE A 5 5.601 -3.189 4.855 1.00 0.00 C ATOM 54 CG PHE A 5 4.808 -4.470 4.712 1.00 0.00 C ATOM 55 CD1 PHE A 5 4.349 -4.875 3.453 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.531 -5.252 5.842 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.612 -6.058 3.324 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.795 -6.436 5.711 1.00 0.00 C ATOM 59 CZ PHE A 5 3.336 -6.838 4.452 1.00 0.00 C ATOM 0 H PHE A 5 6.026 -0.752 5.904 1.00 0.00 H new ATOM 0 HA PHE A 5 4.075 -1.941 3.908 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.325 -3.106 4.045 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.166 -3.202 5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.564 -4.275 2.581 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.885 -4.941 6.814 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.256 -6.369 2.353 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.582 -7.039 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.768 -7.751 4.351 1.00 0.00 H new ATOM 69 N GLY A 6 2.436 -2.524 5.692 1.00 0.00 N ATOM 70 CA GLY A 6 1.393 -2.645 6.756 1.00 0.00 C ATOM 71 C GLY A 6 0.867 -1.255 7.149 1.00 0.00 C ATOM 72 O GLY A 6 0.234 -1.098 8.176 1.00 0.00 O ATOM 0 H GLY A 6 2.134 -2.806 4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.570 -3.265 6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.812 -3.143 7.630 1.00 0.00 H new ATOM 76 N ASP A 7 1.121 -0.250 6.344 1.00 0.00 N ATOM 77 CA ASP A 7 0.633 1.123 6.673 1.00 0.00 C ATOM 78 C ASP A 7 -0.755 1.349 6.064 1.00 0.00 C ATOM 79 O ASP A 7 -0.990 1.038 4.912 1.00 0.00 O ATOM 80 CB ASP A 7 1.657 2.072 6.042 1.00 0.00 C ATOM 81 CG ASP A 7 2.047 3.158 7.048 1.00 0.00 C ATOM 82 OD1 ASP A 7 1.184 3.942 7.411 1.00 0.00 O ATOM 83 OD2 ASP A 7 3.203 3.191 7.433 1.00 0.00 O ATOM 0 H ASP A 7 1.646 -0.324 5.473 1.00 0.00 H new ATOM 0 HA ASP A 7 0.540 1.282 7.747 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.541 1.514 5.734 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.239 2.528 5.145 1.00 0.00 H new ATOM 88 N SER A 8 -1.674 1.889 6.826 1.00 0.00 N ATOM 89 CA SER A 8 -3.049 2.136 6.287 1.00 0.00 C ATOM 90 C SER A 8 -3.019 3.283 5.269 1.00 0.00 C ATOM 91 O SER A 8 -3.157 4.441 5.619 1.00 0.00 O ATOM 92 CB SER A 8 -3.898 2.512 7.503 1.00 0.00 C ATOM 93 OG SER A 8 -5.267 2.562 7.123 1.00 0.00 O ATOM 0 H SER A 8 -1.533 2.169 7.796 1.00 0.00 H new ATOM 0 HA SER A 8 -3.452 1.265 5.771 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.756 1.782 8.300 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.582 3.478 7.897 1.00 0.00 H new ATOM 0 HG SER A 8 -5.814 2.801 7.900 1.00 0.00 H new ATOM 99 N CYS A 9 -2.837 2.966 4.012 1.00 0.00 N ATOM 100 CA CYS A 9 -2.795 4.031 2.965 1.00 0.00 C ATOM 101 C CYS A 9 -4.130 4.093 2.211 1.00 0.00 C ATOM 102 O CYS A 9 -4.913 3.160 2.239 1.00 0.00 O ATOM 103 CB CYS A 9 -1.658 3.626 2.021 1.00 0.00 C ATOM 104 SG CYS A 9 -2.124 2.137 1.100 1.00 0.00 S ATOM 0 H CYS A 9 -2.716 2.014 3.666 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.630 5.019 3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.441 4.440 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.748 3.442 2.592 1.00 0.00 H new ATOM 109 N THR A 10 -4.392 5.185 1.537 1.00 0.00 N ATOM 110 CA THR A 10 -5.673 5.314 0.779 1.00 0.00 C ATOM 111 C THR A 10 -5.516 4.715 -0.625 1.00 0.00 C ATOM 112 O THR A 10 -4.621 5.095 -1.358 1.00 0.00 O ATOM 113 CB THR A 10 -5.946 6.821 0.692 1.00 0.00 C ATOM 114 OG1 THR A 10 -5.846 7.400 1.986 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.351 7.057 0.133 1.00 0.00 C ATOM 0 H THR A 10 -3.773 5.993 1.479 1.00 0.00 H new ATOM 0 HA THR A 10 -6.492 4.784 1.265 1.00 0.00 H new ATOM 0 HB THR A 10 -5.212 7.282 0.032 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.019 8.363 1.928 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.543 8.128 0.072 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.425 6.618 -0.862 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.087 6.593 0.790 1.00 0.00 H new ATOM 123 N PRO A 11 -6.398 3.800 -0.959 1.00 0.00 N ATOM 124 CA PRO A 11 -6.353 3.156 -2.295 1.00 0.00 C ATOM 125 C PRO A 11 -6.763 4.154 -3.380 1.00 0.00 C ATOM 126 O PRO A 11 -7.798 4.790 -3.294 1.00 0.00 O ATOM 127 CB PRO A 11 -7.359 2.016 -2.184 1.00 0.00 C ATOM 128 CG PRO A 11 -8.298 2.436 -1.100 1.00 0.00 C ATOM 129 CD PRO A 11 -7.505 3.285 -0.140 1.00 0.00 C ATOM 0 HA PRO A 11 -5.358 2.805 -2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.886 1.861 -3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.865 1.076 -1.937 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.136 2.998 -1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.716 1.567 -0.592 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.109 4.094 0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.140 2.700 0.704 1.00 0.00 H new ATOM 137 N GLY A 12 -5.944 4.309 -4.385 1.00 0.00 N ATOM 138 CA GLY A 12 -6.256 5.282 -5.472 1.00 0.00 C ATOM 139 C GLY A 12 -5.417 6.548 -5.265 1.00 0.00 C ATOM 140 O GLY A 12 -5.140 7.275 -6.200 1.00 0.00 O ATOM 0 H GLY A 12 -5.067 3.801 -4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.039 4.842 -6.445 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.318 5.528 -5.463 1.00 0.00 H new ATOM 144 N LYS A 13 -5.005 6.812 -4.045 1.00 0.00 N ATOM 145 CA LYS A 13 -4.179 8.026 -3.774 1.00 0.00 C ATOM 146 C LYS A 13 -2.684 7.695 -3.881 1.00 0.00 C ATOM 147 O LYS A 13 -1.878 8.555 -4.183 1.00 0.00 O ATOM 148 CB LYS A 13 -4.533 8.445 -2.344 1.00 0.00 C ATOM 149 CG LYS A 13 -5.142 9.850 -2.358 1.00 0.00 C ATOM 150 CD LYS A 13 -5.810 10.128 -1.011 1.00 0.00 C ATOM 151 CE LYS A 13 -6.046 11.633 -0.857 1.00 0.00 C ATOM 152 NZ LYS A 13 -6.247 11.849 0.603 1.00 0.00 N ATOM 0 H LYS A 13 -5.207 6.236 -3.228 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.379 8.821 -4.492 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.238 7.736 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.641 8.430 -1.718 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.368 10.592 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.872 9.934 -3.163 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.757 9.592 -0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.181 9.763 -0.199 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.195 12.205 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.918 11.955 -1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.415 12.859 0.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.068 11.298 0.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.399 11.540 1.120 1.00 0.00 H new ATOM 166 N ASN A 14 -2.311 6.458 -3.631 1.00 0.00 N ATOM 167 CA ASN A 14 -0.871 6.056 -3.709 1.00 0.00 C ATOM 168 C ASN A 14 -0.028 6.916 -2.759 1.00 0.00 C ATOM 169 O ASN A 14 0.701 7.797 -3.180 1.00 0.00 O ATOM 170 CB ASN A 14 -0.462 6.285 -5.171 1.00 0.00 C ATOM 171 CG ASN A 14 0.767 5.435 -5.501 1.00 0.00 C ATOM 172 OD1 ASN A 14 0.703 4.220 -5.487 1.00 0.00 O ATOM 173 ND2 ASN A 14 1.894 6.024 -5.801 1.00 0.00 N ATOM 0 H ASN A 14 -2.950 5.706 -3.374 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.716 5.019 -3.411 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.286 6.023 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.242 7.340 -5.336 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.718 5.465 -6.023 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.950 7.042 -5.813 1.00 0.00 H new ATOM 180 N GLU A 15 -0.130 6.669 -1.477 1.00 0.00 N ATOM 181 CA GLU A 15 0.658 7.471 -0.489 1.00 0.00 C ATOM 182 C GLU A 15 1.967 6.750 -0.123 1.00 0.00 C ATOM 183 O GLU A 15 2.910 7.370 0.331 1.00 0.00 O ATOM 184 CB GLU A 15 -0.251 7.606 0.741 1.00 0.00 C ATOM 185 CG GLU A 15 -1.578 8.274 0.349 1.00 0.00 C ATOM 186 CD GLU A 15 -1.311 9.637 -0.300 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.240 10.614 0.426 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.187 9.681 -1.514 1.00 0.00 O ATOM 0 H GLU A 15 -0.725 5.947 -1.071 1.00 0.00 H new ATOM 0 HA GLU A 15 0.942 8.444 -0.891 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.443 6.623 1.170 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.249 8.196 1.509 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.126 7.634 -0.343 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.205 8.399 1.231 1.00 0.00 H new ATOM 195 N CYS A 16 2.034 5.453 -0.323 1.00 0.00 N ATOM 196 CA CYS A 16 3.287 4.702 0.009 1.00 0.00 C ATOM 197 C CYS A 16 4.399 5.043 -0.993 1.00 0.00 C ATOM 198 O CYS A 16 4.175 5.726 -1.976 1.00 0.00 O ATOM 199 CB CYS A 16 2.911 3.219 -0.102 1.00 0.00 C ATOM 200 SG CYS A 16 3.223 2.399 1.477 1.00 0.00 S ATOM 0 H CYS A 16 1.276 4.884 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 16 3.661 4.957 1.001 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.860 3.119 -0.375 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.492 2.744 -0.892 1.00 0.00 H new ATOM 205 N CYS A 17 5.594 4.561 -0.752 1.00 0.00 N ATOM 206 CA CYS A 17 6.726 4.842 -1.692 1.00 0.00 C ATOM 207 C CYS A 17 6.549 4.028 -2.983 1.00 0.00 C ATOM 208 O CYS A 17 5.684 3.172 -3.056 1.00 0.00 O ATOM 209 CB CYS A 17 7.987 4.398 -0.942 1.00 0.00 C ATOM 210 SG CYS A 17 8.887 5.853 -0.355 1.00 0.00 S ATOM 0 H CYS A 17 5.835 3.985 0.055 1.00 0.00 H new ATOM 0 HA CYS A 17 6.776 5.892 -1.980 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.716 3.761 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.623 3.805 -1.599 1.00 0.00 H new ATOM 215 N PRO A 18 7.374 4.313 -3.968 1.00 0.00 N ATOM 216 CA PRO A 18 7.290 3.586 -5.261 1.00 0.00 C ATOM 217 C PRO A 18 7.932 2.194 -5.156 1.00 0.00 C ATOM 218 O PRO A 18 8.699 1.781 -6.006 1.00 0.00 O ATOM 219 CB PRO A 18 8.061 4.483 -6.226 1.00 0.00 C ATOM 220 CG PRO A 18 9.016 5.257 -5.368 1.00 0.00 C ATOM 221 CD PRO A 18 8.437 5.325 -3.974 1.00 0.00 C ATOM 0 HA PRO A 18 6.264 3.407 -5.582 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.592 3.893 -6.972 1.00 0.00 H new ATOM 0 HB3 PRO A 18 7.389 5.149 -6.766 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.993 4.773 -5.352 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.163 6.260 -5.769 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.193 5.111 -3.219 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.042 6.317 -3.756 1.00 0.00 H new ATOM 229 N ASN A 19 7.599 1.470 -4.122 1.00 0.00 N ATOM 230 CA ASN A 19 8.148 0.095 -3.935 1.00 0.00 C ATOM 231 C ASN A 19 7.072 -0.818 -3.327 1.00 0.00 C ATOM 232 O ASN A 19 7.363 -1.909 -2.870 1.00 0.00 O ATOM 233 CB ASN A 19 9.325 0.263 -2.968 1.00 0.00 C ATOM 234 CG ASN A 19 10.597 0.583 -3.757 1.00 0.00 C ATOM 235 OD1 ASN A 19 11.283 -0.310 -4.213 1.00 0.00 O ATOM 236 ND2 ASN A 19 10.943 1.830 -3.940 1.00 0.00 N ATOM 0 H ASN A 19 6.961 1.777 -3.388 1.00 0.00 H new ATOM 0 HA ASN A 19 8.461 -0.360 -4.875 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.114 1.063 -2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.465 -0.649 -2.388 1.00 0.00 H new ATOM 0 HD21 ASN A 19 11.788 2.053 -4.465 1.00 0.00 H new ATOM 0 HD22 ASN A 19 10.368 2.580 -3.557 1.00 0.00 H new ATOM 243 N TYR A 20 5.830 -0.380 -3.315 1.00 0.00 N ATOM 244 CA TYR A 20 4.737 -1.222 -2.735 1.00 0.00 C ATOM 245 C TYR A 20 3.450 -1.060 -3.556 1.00 0.00 C ATOM 246 O TYR A 20 3.428 -0.393 -4.574 1.00 0.00 O ATOM 247 CB TYR A 20 4.527 -0.687 -1.312 1.00 0.00 C ATOM 248 CG TYR A 20 5.674 -1.107 -0.422 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.760 -2.428 0.036 1.00 0.00 C ATOM 250 CD2 TYR A 20 6.650 -0.172 -0.050 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.820 -2.814 0.864 1.00 0.00 C ATOM 252 CE2 TYR A 20 7.710 -0.559 0.778 1.00 0.00 C ATOM 253 CZ TYR A 20 7.796 -1.880 1.236 1.00 0.00 C ATOM 254 OH TYR A 20 8.841 -2.261 2.052 1.00 0.00 O ATOM 0 H TYR A 20 5.530 0.523 -3.682 1.00 0.00 H new ATOM 0 HA TYR A 20 4.992 -2.282 -2.740 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.452 0.400 -1.332 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.587 -1.064 -0.909 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.008 -3.149 -0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.584 0.847 -0.402 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.886 -3.833 1.217 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.462 0.161 1.064 1.00 0.00 H new ATOM 0 HH TYR A 20 9.428 -1.493 2.212 1.00 0.00 H new ATOM 264 N ALA A 21 2.378 -1.665 -3.111 1.00 0.00 N ATOM 265 CA ALA A 21 1.083 -1.556 -3.846 1.00 0.00 C ATOM 266 C ALA A 21 -0.073 -1.426 -2.850 1.00 0.00 C ATOM 267 O ALA A 21 -0.416 -2.367 -2.156 1.00 0.00 O ATOM 268 CB ALA A 21 0.964 -2.857 -4.643 1.00 0.00 C ATOM 0 H ALA A 21 2.345 -2.233 -2.265 1.00 0.00 H new ATOM 0 HA ALA A 21 1.047 -0.681 -4.495 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.034 -2.852 -5.211 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.808 -2.942 -5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.966 -3.705 -3.958 1.00 0.00 H new ATOM 274 N CYS A 22 -0.676 -0.265 -2.774 1.00 0.00 N ATOM 275 CA CYS A 22 -1.813 -0.067 -1.825 1.00 0.00 C ATOM 276 C CYS A 22 -3.038 -0.851 -2.309 1.00 0.00 C ATOM 277 O CYS A 22 -3.703 -0.463 -3.252 1.00 0.00 O ATOM 278 CB CYS A 22 -2.097 1.439 -1.840 1.00 0.00 C ATOM 279 SG CYS A 22 -1.057 2.262 -0.610 1.00 0.00 S ATOM 0 H CYS A 22 -0.429 0.554 -3.329 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.579 -0.421 -0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.899 1.847 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.149 1.623 -1.624 1.00 0.00 H new ATOM 284 N SER A 23 -3.333 -1.958 -1.675 1.00 0.00 N ATOM 285 CA SER A 23 -4.508 -2.782 -2.094 1.00 0.00 C ATOM 286 C SER A 23 -5.815 -2.152 -1.595 1.00 0.00 C ATOM 287 O SER A 23 -5.848 -1.494 -0.572 1.00 0.00 O ATOM 288 CB SER A 23 -4.285 -4.148 -1.442 1.00 0.00 C ATOM 289 OG SER A 23 -5.390 -4.996 -1.725 1.00 0.00 O ATOM 0 H SER A 23 -2.809 -2.328 -0.882 1.00 0.00 H new ATOM 0 HA SER A 23 -4.592 -2.854 -3.178 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.365 -4.596 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.168 -4.033 -0.364 1.00 0.00 H new ATOM 0 HG SER A 23 -5.067 -5.902 -1.914 1.00 0.00 H new ATOM 295 N SER A 24 -6.895 -2.359 -2.310 1.00 0.00 N ATOM 296 CA SER A 24 -8.208 -1.786 -1.881 1.00 0.00 C ATOM 297 C SER A 24 -8.872 -2.715 -0.859 1.00 0.00 C ATOM 298 O SER A 24 -9.401 -2.272 0.143 1.00 0.00 O ATOM 299 CB SER A 24 -9.047 -1.697 -3.158 1.00 0.00 C ATOM 300 OG SER A 24 -10.304 -1.104 -2.855 1.00 0.00 O ATOM 0 H SER A 24 -6.923 -2.901 -3.174 1.00 0.00 H new ATOM 0 HA SER A 24 -8.100 -0.811 -1.405 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.525 -1.105 -3.909 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.193 -2.691 -3.581 1.00 0.00 H new ATOM 0 HG SER A 24 -10.843 -1.044 -3.671 1.00 0.00 H new ATOM 306 N LYS A 25 -8.832 -4.001 -1.106 1.00 0.00 N ATOM 307 CA LYS A 25 -9.445 -4.980 -0.154 1.00 0.00 C ATOM 308 C LYS A 25 -8.677 -4.969 1.173 1.00 0.00 C ATOM 309 O LYS A 25 -9.261 -5.024 2.240 1.00 0.00 O ATOM 310 CB LYS A 25 -9.314 -6.343 -0.843 1.00 0.00 C ATOM 311 CG LYS A 25 -9.890 -7.441 0.057 1.00 0.00 C ATOM 312 CD LYS A 25 -11.416 -7.460 -0.065 1.00 0.00 C ATOM 313 CE LYS A 25 -11.858 -8.734 -0.793 1.00 0.00 C ATOM 314 NZ LYS A 25 -12.044 -9.752 0.280 1.00 0.00 N ATOM 0 H LYS A 25 -8.399 -4.417 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.484 -4.742 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.841 -6.330 -1.797 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.266 -6.551 -1.060 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.481 -8.410 -0.228 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.600 -7.265 1.093 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.871 -7.418 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.758 -6.580 -0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.783 -8.571 -1.346 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.108 -9.056 -1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.347 -10.652 -0.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.146 -9.892 0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.769 -9.423 0.949 1.00 0.00 H new ATOM 328 N HIS A 26 -7.374 -4.893 1.106 1.00 0.00 N ATOM 329 CA HIS A 26 -6.546 -4.871 2.352 1.00 0.00 C ATOM 330 C HIS A 26 -6.460 -3.443 2.907 1.00 0.00 C ATOM 331 O HIS A 26 -6.429 -3.237 4.105 1.00 0.00 O ATOM 332 CB HIS A 26 -5.164 -5.361 1.917 1.00 0.00 C ATOM 333 CG HIS A 26 -5.242 -6.800 1.480 1.00 0.00 C ATOM 334 ND1 HIS A 26 -5.960 -7.755 2.185 1.00 0.00 N ATOM 335 CD2 HIS A 26 -4.699 -7.460 0.406 1.00 0.00 C ATOM 336 CE1 HIS A 26 -5.830 -8.925 1.533 1.00 0.00 C ATOM 337 NE2 HIS A 26 -5.071 -8.801 0.442 1.00 0.00 N ATOM 0 H HIS A 26 -6.843 -4.845 0.237 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.970 -5.493 3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -4.791 -4.744 1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.457 -5.260 2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.077 -7.007 -0.352 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -6.284 -9.851 1.853 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -4.818 -9.532 -0.223 1.00 0.00 H new ATOM 345 N LYS A 27 -6.428 -2.462 2.033 1.00 0.00 N ATOM 346 CA LYS A 27 -6.353 -1.025 2.464 1.00 0.00 C ATOM 347 C LYS A 27 -5.007 -0.691 3.139 1.00 0.00 C ATOM 348 O LYS A 27 -4.860 0.361 3.733 1.00 0.00 O ATOM 349 CB LYS A 27 -7.518 -0.821 3.442 1.00 0.00 C ATOM 350 CG LYS A 27 -8.187 0.529 3.164 1.00 0.00 C ATOM 351 CD LYS A 27 -7.832 1.519 4.278 1.00 0.00 C ATOM 352 CE LYS A 27 -7.840 2.947 3.721 1.00 0.00 C ATOM 353 NZ LYS A 27 -9.257 3.402 3.826 1.00 0.00 N ATOM 0 H LYS A 27 -6.451 -2.598 1.022 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.423 -0.361 1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.243 -1.628 3.334 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.155 -0.854 4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.858 0.917 2.200 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.268 0.405 3.105 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.548 1.433 5.096 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.850 1.284 4.688 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.175 3.596 4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.496 2.968 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.338 4.373 3.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.866 2.771 3.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.556 3.379 4.822 1.00 0.00 H new ATOM 367 N TRP A 28 -4.018 -1.553 3.042 1.00 0.00 N ATOM 368 CA TRP A 28 -2.695 -1.236 3.670 1.00 0.00 C ATOM 369 C TRP A 28 -1.569 -1.351 2.633 1.00 0.00 C ATOM 370 O TRP A 28 -1.778 -1.803 1.522 1.00 0.00 O ATOM 371 CB TRP A 28 -2.509 -2.233 4.831 1.00 0.00 C ATOM 372 CG TRP A 28 -2.377 -3.650 4.341 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.417 -4.111 3.504 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.205 -4.799 4.681 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.616 -5.466 3.296 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.705 -5.935 4.001 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.336 -4.961 5.500 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.307 -7.188 4.132 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.943 -6.220 5.634 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.429 -7.331 4.950 1.00 0.00 C ATOM 0 H TRP A 28 -4.070 -2.451 2.561 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.663 -0.213 4.044 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.621 -1.963 5.402 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.359 -2.162 5.510 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.625 -3.519 3.070 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.030 -6.046 2.696 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.741 -4.111 6.030 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.907 -8.041 3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.810 -6.333 6.267 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.901 -8.297 5.056 1.00 0.00 H new ATOM 391 N CYS A 29 -0.380 -0.931 2.988 1.00 0.00 N ATOM 392 CA CYS A 29 0.762 -1.000 2.026 1.00 0.00 C ATOM 393 C CYS A 29 1.339 -2.420 1.976 1.00 0.00 C ATOM 394 O CYS A 29 1.682 -2.997 2.990 1.00 0.00 O ATOM 395 CB CYS A 29 1.807 -0.023 2.569 1.00 0.00 C ATOM 396 SG CYS A 29 1.425 1.651 2.006 1.00 0.00 S ATOM 0 H CYS A 29 -0.151 -0.543 3.903 1.00 0.00 H new ATOM 0 HA CYS A 29 0.452 -0.747 1.012 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.819 -0.057 3.658 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.801 -0.313 2.230 1.00 0.00 H new ATOM 401 N LYS A 30 1.455 -2.978 0.798 1.00 0.00 N ATOM 402 CA LYS A 30 2.019 -4.356 0.668 1.00 0.00 C ATOM 403 C LYS A 30 2.719 -4.513 -0.685 1.00 0.00 C ATOM 404 O LYS A 30 2.345 -3.891 -1.660 1.00 0.00 O ATOM 405 CB LYS A 30 0.819 -5.306 0.781 1.00 0.00 C ATOM 406 CG LYS A 30 -0.187 -5.037 -0.347 1.00 0.00 C ATOM 407 CD LYS A 30 -1.152 -6.219 -0.460 1.00 0.00 C ATOM 408 CE LYS A 30 -0.447 -7.393 -1.149 1.00 0.00 C ATOM 409 NZ LYS A 30 -1.006 -7.433 -2.530 1.00 0.00 N ATOM 0 H LYS A 30 1.183 -2.538 -0.081 1.00 0.00 H new ATOM 0 HA LYS A 30 2.764 -4.569 1.435 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.160 -6.340 0.733 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.334 -5.175 1.748 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.740 -4.120 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.339 -4.891 -1.291 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.495 -6.518 0.531 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.035 -5.928 -1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.633 -7.248 -1.166 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.634 -8.328 -0.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.568 -8.214 -3.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.035 -7.580 -2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.806 -6.533 -3.012 1.00 0.00 H new ATOM 423 N VAL A 31 3.739 -5.333 -0.748 1.00 0.00 N ATOM 424 CA VAL A 31 4.474 -5.527 -2.036 1.00 0.00 C ATOM 425 C VAL A 31 3.510 -5.961 -3.149 1.00 0.00 C ATOM 426 O VAL A 31 2.611 -6.754 -2.933 1.00 0.00 O ATOM 427 CB VAL A 31 5.518 -6.625 -1.765 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.513 -6.145 -0.706 1.00 0.00 C ATOM 429 CG2 VAL A 31 4.826 -7.903 -1.273 1.00 0.00 C ATOM 0 H VAL A 31 4.095 -5.877 0.038 1.00 0.00 H new ATOM 0 HA VAL A 31 4.945 -4.602 -2.369 1.00 0.00 H new ATOM 0 HB VAL A 31 6.049 -6.840 -2.692 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.250 -6.926 -0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.019 -5.247 -1.062 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.980 -5.919 0.218 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.575 -8.673 -1.085 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.283 -7.691 -0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.128 -8.254 -2.033 1.00 0.00 H new ATOM 439 N TYR A 32 3.692 -5.439 -4.336 1.00 0.00 N ATOM 440 CA TYR A 32 2.790 -5.809 -5.476 1.00 0.00 C ATOM 441 C TYR A 32 2.942 -7.296 -5.840 1.00 0.00 C ATOM 442 O TYR A 32 2.035 -7.902 -6.379 1.00 0.00 O ATOM 443 CB TYR A 32 3.218 -4.911 -6.649 1.00 0.00 C ATOM 444 CG TYR A 32 4.571 -5.342 -7.179 1.00 0.00 C ATOM 445 CD1 TYR A 32 4.650 -6.305 -8.195 1.00 0.00 C ATOM 446 CD2 TYR A 32 5.743 -4.783 -6.653 1.00 0.00 C ATOM 447 CE1 TYR A 32 5.898 -6.708 -8.682 1.00 0.00 C ATOM 448 CE2 TYR A 32 6.990 -5.188 -7.141 1.00 0.00 C ATOM 449 CZ TYR A 32 7.068 -6.148 -8.155 1.00 0.00 C ATOM 450 OH TYR A 32 8.300 -6.548 -8.635 1.00 0.00 O ATOM 0 H TYR A 32 4.427 -4.771 -4.568 1.00 0.00 H new ATOM 0 HA TYR A 32 1.741 -5.663 -5.219 1.00 0.00 H new ATOM 0 HB2 TYR A 32 2.475 -4.963 -7.445 1.00 0.00 H new ATOM 0 HB3 TYR A 32 3.263 -3.872 -6.322 1.00 0.00 H new ATOM 0 HD1 TYR A 32 3.747 -6.736 -8.602 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.684 -4.040 -5.871 1.00 0.00 H new ATOM 0 HE1 TYR A 32 5.959 -7.451 -9.464 1.00 0.00 H new ATOM 0 HE2 TYR A 32 7.894 -4.759 -6.734 1.00 0.00 H new ATOM 0 HH TYR A 32 9.008 -6.062 -8.164 1.00 0.00 H new ATOM 460 N LEU A 33 4.078 -7.886 -5.551 1.00 0.00 N ATOM 461 CA LEU A 33 4.283 -9.329 -5.883 1.00 0.00 C ATOM 462 C LEU A 33 3.596 -10.213 -4.834 1.00 0.00 C ATOM 463 O LEU A 33 3.850 -10.016 -3.657 1.00 0.00 O ATOM 464 CB LEU A 33 5.802 -9.534 -5.855 1.00 0.00 C ATOM 465 CG LEU A 33 6.151 -10.917 -6.414 1.00 0.00 C ATOM 466 CD1 LEU A 33 6.749 -10.770 -7.816 1.00 0.00 C ATOM 467 CD2 LEU A 33 7.171 -11.594 -5.494 1.00 0.00 C ATOM 468 OXT LEU A 33 2.822 -11.071 -5.229 1.00 0.00 O ATOM 0 H LEU A 33 4.871 -7.429 -5.100 1.00 0.00 H new ATOM 0 HA LEU A 33 3.858 -9.596 -6.850 1.00 0.00 H new ATOM 0 HB2 LEU A 33 6.293 -8.759 -6.444 1.00 0.00 H new ATOM 0 HB3 LEU A 33 6.172 -9.441 -4.834 1.00 0.00 H new ATOM 0 HG LEU A 33 5.247 -11.524 -6.469 1.00 0.00 H new ATOM 0 HD11 LEU A 33 6.996 -11.755 -8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 33 6.024 -10.287 -8.472 1.00 0.00 H new ATOM 0 HD13 LEU A 33 7.653 -10.163 -7.764 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.421 -12.578 -5.890 1.00 0.00 H new ATOM 0 HD22 LEU A 33 8.073 -10.985 -5.440 1.00 0.00 H new ATOM 0 HD23 LEU A 33 6.746 -11.701 -4.496 1.00 0.00 H new TER 480 LEU A 33