USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 145:sc= 0.0182 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot -16:sc= 0.14! USER MOD Single : A 14 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.528) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.22 X(o=-1.2,f=-1.7) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 134:sc= -0.25 (180deg=-1.55!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.111 -5.356 -2.547 1.00 4.15 N ATOM 2 CA ALA A 1 3.427 -3.948 -2.757 1.00 13.03 C ATOM 3 C ALA A 1 2.533 -3.339 -3.833 1.00 15.33 C ATOM 4 O ALA A 1 2.207 -3.992 -4.824 1.00 71.01 O ATOM 5 CB ALA A 1 4.893 -3.788 -3.134 1.00 54.21 C ATOM 0 H1 ALA A 1 3.983 -5.879 -2.328 1.00 4.15 H new ATOM 0 H2 ALA A 1 2.444 -5.448 -1.754 1.00 4.15 H new ATOM 0 H3 ALA A 1 2.680 -5.747 -3.409 1.00 4.15 H new ATOM 0 HA ALA A 1 3.242 -3.416 -1.824 1.00 13.03 H new ATOM 0 HB1 ALA A 1 5.116 -2.732 -3.288 1.00 54.21 H new ATOM 0 HB2 ALA A 1 5.520 -4.178 -2.332 1.00 54.21 H new ATOM 0 HB3 ALA A 1 5.095 -4.339 -4.052 1.00 54.21 H new ATOM 11 N GLU A 2 2.139 -2.087 -3.629 1.00 12.31 N ATOM 12 CA GLU A 2 1.281 -1.391 -4.581 1.00 64.24 C ATOM 13 C GLU A 2 1.998 -1.190 -5.913 1.00 4.31 C ATOM 14 O GLU A 2 3.228 -1.190 -5.975 1.00 50.23 O ATOM 15 CB GLU A 2 0.844 -0.039 -4.015 1.00 62.52 C ATOM 16 CG GLU A 2 0.183 -0.135 -2.650 1.00 62.11 C ATOM 17 CD GLU A 2 -1.250 -0.626 -2.729 1.00 54.44 C ATOM 18 OE1 GLU A 2 -1.518 -1.544 -3.532 1.00 41.33 O ATOM 19 OE2 GLU A 2 -2.102 -0.092 -1.989 1.00 2.44 O1- ATOM 0 H GLU A 2 2.400 -1.533 -2.813 1.00 12.31 H new ATOM 0 HA GLU A 2 0.398 -2.007 -4.752 1.00 64.24 H new ATOM 0 HB2 GLU A 2 1.714 0.613 -3.943 1.00 62.52 H new ATOM 0 HB3 GLU A 2 0.151 0.430 -4.713 1.00 62.52 H new ATOM 0 HG2 GLU A 2 0.760 -0.810 -2.018 1.00 62.11 H new ATOM 0 HG3 GLU A 2 0.202 0.844 -2.172 1.00 62.11 H new ATOM 26 N CYS A 3 1.220 -1.019 -6.976 1.00 61.23 N ATOM 27 CA CYS A 3 1.778 -0.817 -8.308 1.00 22.43 C ATOM 28 C CYS A 3 1.242 0.468 -8.934 1.00 63.23 C ATOM 29 O CYS A 3 0.406 1.156 -8.347 1.00 44.34 O ATOM 30 CB CYS A 3 1.451 -2.011 -9.208 1.00 2.21 C ATOM 31 SG CYS A 3 -0.296 -2.527 -9.151 1.00 13.44 S ATOM 0 H CYS A 3 0.201 -1.016 -6.941 1.00 61.23 H new ATOM 0 HA CYS A 3 2.860 -0.729 -8.211 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.711 -1.760 -10.236 1.00 2.21 H new ATOM 0 HB3 CYS A 3 2.078 -2.854 -8.917 1.00 2.21 H new ATOM 36 N LYS A 4 1.729 0.785 -10.129 1.00 33.14 N ATOM 37 CA LYS A 4 1.299 1.985 -10.836 1.00 53.23 C ATOM 38 C LYS A 4 0.335 1.635 -11.966 1.00 25.51 C ATOM 39 O LYS A 4 0.269 0.489 -12.407 1.00 45.22 O ATOM 40 CB LYS A 4 2.510 2.731 -11.399 1.00 43.13 C ATOM 41 CG LYS A 4 3.540 3.101 -10.346 1.00 3.24 C ATOM 42 CD LYS A 4 3.231 4.448 -9.713 1.00 63.21 C ATOM 43 CE LYS A 4 2.331 4.299 -8.497 1.00 34.12 C ATOM 44 NZ LYS A 4 2.527 5.408 -7.522 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.422 0.227 -10.628 1.00 33.14 H new ATOM 0 HA LYS A 4 0.781 2.629 -10.125 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.986 2.112 -12.159 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.168 3.639 -11.896 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.565 2.332 -9.574 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.531 3.130 -10.799 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.161 4.936 -9.421 1.00 63.21 H new ATOM 0 HD3 LYS A 4 2.749 5.094 -10.447 1.00 63.21 H new ATOM 0 HE2 LYS A 4 1.289 4.277 -8.817 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.535 3.346 -8.009 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 1.895 5.270 -6.707 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 3.515 5.414 -7.197 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 2.308 6.316 -7.980 1.00 21.42 H new ATOM 58 N GLY A 5 -0.413 2.632 -12.430 1.00 3.21 N ATOM 59 CA GLY A 5 -1.363 2.408 -13.504 1.00 61.54 C ATOM 60 C GLY A 5 -0.945 3.082 -14.797 1.00 65.43 C ATOM 61 O GLY A 5 0.136 3.664 -14.881 1.00 52.03 O ATOM 0 H GLY A 5 -0.378 3.590 -12.081 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.469 1.337 -13.674 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.342 2.781 -13.203 1.00 61.54 H new ATOM 65 N PHE A 6 -1.803 3.001 -15.808 1.00 62.22 N ATOM 66 CA PHE A 6 -1.516 3.605 -17.105 1.00 61.31 C ATOM 67 C PHE A 6 -1.562 5.128 -17.017 1.00 73.20 C ATOM 68 O PHE A 6 -2.473 5.699 -16.420 1.00 75.54 O ATOM 69 CB PHE A 6 -2.516 3.113 -18.152 1.00 31.24 C ATOM 70 CG PHE A 6 -2.380 3.801 -19.481 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.530 3.299 -20.453 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.101 4.952 -19.756 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.403 3.930 -21.676 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.978 5.587 -20.978 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.127 5.076 -21.938 1.00 32.40 C ATOM 0 H PHE A 6 -2.703 2.523 -15.755 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.511 3.306 -17.404 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.385 2.040 -18.292 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.528 3.264 -17.776 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.960 2.404 -20.253 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.766 5.357 -19.008 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.738 3.527 -22.426 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.547 6.482 -21.182 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.028 5.572 -22.892 1.00 32.40 H new ATOM 85 N GLY A 7 -0.569 5.779 -17.616 1.00 64.33 N ATOM 86 CA GLY A 7 -0.512 7.228 -17.594 1.00 23.01 C ATOM 87 C GLY A 7 0.181 7.763 -16.357 1.00 63.15 C ATOM 88 O GLY A 7 0.136 8.962 -16.079 1.00 11.01 O ATOM 0 H GLY A 7 0.197 5.328 -18.116 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.013 7.581 -18.482 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.524 7.629 -17.641 1.00 23.01 H new ATOM 92 N LYS A 8 0.825 6.872 -15.609 1.00 63.32 N ATOM 93 CA LYS A 8 1.532 7.259 -14.395 1.00 62.34 C ATOM 94 C LYS A 8 3.037 7.315 -14.635 1.00 2.34 C ATOM 95 O LYS A 8 3.557 6.647 -15.529 1.00 55.00 O ATOM 96 CB LYS A 8 1.221 6.277 -13.264 1.00 70.13 C ATOM 97 CG LYS A 8 -0.183 6.419 -12.703 1.00 33.03 C ATOM 98 CD LYS A 8 -0.246 7.483 -11.620 1.00 71.23 C ATOM 99 CE LYS A 8 -0.540 8.856 -12.203 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.215 9.744 -11.218 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.871 5.876 -15.824 1.00 63.32 H new ATOM 0 HA LYS A 8 1.191 8.254 -14.108 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.355 5.259 -13.631 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.941 6.423 -12.459 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.873 6.676 -13.507 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.511 5.463 -12.295 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.018 7.221 -10.896 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.701 7.511 -11.081 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.391 9.318 -12.530 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.170 8.748 -13.086 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.398 10.670 -11.654 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.116 9.315 -10.924 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.603 9.868 -10.386 1.00 40.52 H new ATOM 114 N SER A 9 3.731 8.114 -13.832 1.00 71.51 N ATOM 115 CA SER A 9 5.177 8.259 -13.960 1.00 10.03 C ATOM 116 C SER A 9 5.903 7.223 -13.107 1.00 73.23 C ATOM 117 O SER A 9 5.614 7.064 -11.920 1.00 53.44 O ATOM 118 CB SER A 9 5.609 9.668 -13.548 1.00 64.14 C ATOM 119 OG SER A 9 5.878 9.732 -12.158 1.00 12.22 O ATOM 0 H SER A 9 3.316 8.671 -13.085 1.00 71.51 H new ATOM 0 HA SER A 9 5.443 8.097 -15.005 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.498 9.957 -14.108 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.826 10.381 -13.803 1.00 64.14 H new ATOM 0 HG SER A 9 5.485 8.952 -11.713 1.00 12.22 H new ATOM 125 N CYS A 10 6.848 6.518 -13.721 1.00 12.14 N ATOM 126 CA CYS A 10 7.617 5.496 -13.021 1.00 42.33 C ATOM 127 C CYS A 10 9.052 5.446 -13.537 1.00 22.01 C ATOM 128 O CYS A 10 9.373 6.036 -14.570 1.00 13.30 O ATOM 129 CB CYS A 10 6.955 4.127 -13.187 1.00 33.13 C ATOM 130 SG CYS A 10 7.094 3.433 -14.866 1.00 13.45 S ATOM 0 H CYS A 10 7.099 6.636 -14.702 1.00 12.14 H new ATOM 0 HA CYS A 10 7.639 5.755 -11.962 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.404 3.430 -12.479 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.900 4.211 -12.926 1.00 33.13 H new ATOM 135 N VAL A 11 9.912 4.737 -12.812 1.00 51.10 N ATOM 136 CA VAL A 11 11.312 4.608 -13.198 1.00 2.34 C ATOM 137 C VAL A 11 11.557 3.305 -13.950 1.00 74.32 C ATOM 138 O VAL A 11 11.115 2.231 -13.541 1.00 54.34 O ATOM 139 CB VAL A 11 12.239 4.661 -11.970 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.695 4.545 -12.393 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.006 5.942 -11.181 1.00 11.40 C ATOM 0 H VAL A 11 9.664 4.244 -11.955 1.00 51.10 H new ATOM 0 HA VAL A 11 11.539 5.450 -13.852 1.00 2.34 H new ATOM 0 HB VAL A 11 12.005 3.815 -11.324 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.334 4.585 -11.511 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.849 3.598 -12.911 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.947 5.369 -13.061 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.670 5.963 -10.317 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.211 6.803 -11.817 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.970 5.978 -10.844 1.00 11.40 H new ATOM 151 N PRO A 12 12.280 3.398 -15.075 1.00 12.45 N ATOM 152 CA PRO A 12 12.602 2.235 -15.908 1.00 74.11 C ATOM 153 C PRO A 12 13.594 1.295 -15.233 1.00 14.25 C ATOM 154 O PRO A 12 14.664 1.718 -14.794 1.00 33.30 O ATOM 155 CB PRO A 12 13.222 2.857 -17.161 1.00 41.03 C ATOM 156 CG PRO A 12 13.767 4.166 -16.705 1.00 13.22 C ATOM 157 CD PRO A 12 12.839 4.645 -15.622 1.00 33.30 C ATOM 0 HA PRO A 12 11.723 1.623 -16.110 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.008 2.222 -17.571 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.478 2.990 -17.946 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.784 4.056 -16.328 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.808 4.880 -17.528 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.371 5.215 -14.860 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.059 5.295 -16.019 1.00 33.30 H new ATOM 165 N GLY A 13 13.234 0.018 -15.152 1.00 24.02 N ATOM 166 CA GLY A 13 14.104 -0.962 -14.529 1.00 15.11 C ATOM 167 C GLY A 13 13.571 -1.445 -13.195 1.00 54.33 C ATOM 168 O GLY A 13 13.972 -2.500 -12.703 1.00 21.42 O ATOM 0 H GLY A 13 12.354 -0.356 -15.507 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.225 -1.814 -15.198 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.093 -0.526 -14.386 1.00 15.11 H new ATOM 172 N LYS A 14 12.665 -0.673 -12.606 1.00 21.14 N ATOM 173 CA LYS A 14 12.076 -1.027 -11.320 1.00 72.23 C ATOM 174 C LYS A 14 10.718 -1.695 -11.510 1.00 25.33 C ATOM 175 O LYS A 14 10.051 -1.488 -12.523 1.00 41.32 O ATOM 176 CB LYS A 14 11.927 0.219 -10.443 1.00 51.30 C ATOM 177 CG LYS A 14 13.184 0.571 -9.667 1.00 11.21 C ATOM 178 CD LYS A 14 13.321 2.074 -9.481 1.00 71.14 C ATOM 179 CE LYS A 14 12.165 2.642 -8.673 1.00 53.22 C ATOM 180 NZ LYS A 14 12.471 4.001 -8.147 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.322 0.203 -12.999 1.00 21.14 H new ATOM 0 HA LYS A 14 12.742 -1.733 -10.825 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.650 1.065 -11.072 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.108 0.063 -9.741 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.160 0.083 -8.692 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.058 0.187 -10.194 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.262 2.295 -8.977 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.359 2.561 -10.456 1.00 71.14 H new ATOM 0 HE2 LYS A 14 11.273 2.687 -9.298 1.00 53.22 H new ATOM 0 HE3 LYS A 14 11.939 1.973 -7.842 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 12.181 4.061 -7.150 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.493 4.180 -8.222 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 11.953 4.713 -8.701 1.00 42.43 H new ATOM 194 N ASN A 15 10.314 -2.493 -10.528 1.00 2.13 N ATOM 195 CA ASN A 15 9.034 -3.190 -10.586 1.00 41.14 C ATOM 196 C ASN A 15 7.932 -2.359 -9.937 1.00 31.31 C ATOM 197 O ASN A 15 7.437 -2.698 -8.862 1.00 24.33 O ATOM 198 CB ASN A 15 9.138 -4.550 -9.894 1.00 22.22 C ATOM 199 CG ASN A 15 8.067 -5.519 -10.359 1.00 23.11 C ATOM 200 OD1 ASN A 15 7.017 -5.650 -9.729 1.00 74.41 O ATOM 201 ND2 ASN A 15 8.329 -6.203 -11.467 1.00 43.51 N ATOM 0 H ASN A 15 10.854 -2.674 -9.682 1.00 2.13 H new ATOM 0 HA ASN A 15 8.779 -3.343 -11.635 1.00 41.14 H new ATOM 0 HB2 ASN A 15 10.121 -4.979 -10.088 1.00 22.22 H new ATOM 0 HB3 ASN A 15 9.057 -4.413 -8.816 1.00 22.22 H new ATOM 0 HD21 ASN A 15 7.646 -6.869 -11.828 1.00 43.51 H new ATOM 0 HD22 ASN A 15 9.213 -6.062 -11.956 1.00 43.51 H new ATOM 208 N GLU A 16 7.552 -1.270 -10.598 1.00 31.14 N ATOM 209 CA GLU A 16 6.508 -0.391 -10.083 1.00 33.22 C ATOM 210 C GLU A 16 5.207 -0.580 -10.858 1.00 2.53 C ATOM 211 O GLU A 16 4.131 -0.691 -10.269 1.00 24.31 O ATOM 212 CB GLU A 16 6.955 1.071 -10.165 1.00 54.43 C ATOM 213 CG GLU A 16 8.265 1.348 -9.447 1.00 35.22 C ATOM 214 CD GLU A 16 8.113 1.357 -7.939 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.531 2.327 -7.408 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.575 0.397 -7.289 1.00 61.02 O ATOM 0 H GLU A 16 7.950 -0.976 -11.490 1.00 31.14 H new ATOM 0 HA GLU A 16 6.331 -0.652 -9.040 1.00 33.22 H new ATOM 0 HB2 GLU A 16 7.058 1.352 -11.213 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.176 1.705 -9.740 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.997 0.592 -9.730 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.658 2.310 -9.775 1.00 35.22 H new ATOM 223 N CYS A 17 5.314 -0.616 -12.182 1.00 22.13 N ATOM 224 CA CYS A 17 4.147 -0.791 -13.038 1.00 65.30 C ATOM 225 C CYS A 17 3.352 -2.027 -12.630 1.00 52.41 C ATOM 226 O CYS A 17 3.904 -2.978 -12.076 1.00 25.35 O ATOM 227 CB CYS A 17 4.576 -0.908 -14.502 1.00 73.32 C ATOM 228 SG CYS A 17 4.807 0.693 -15.340 1.00 31.12 S ATOM 0 H CYS A 17 6.197 -0.526 -12.685 1.00 22.13 H new ATOM 0 HA CYS A 17 3.508 0.084 -12.921 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.509 -1.470 -14.552 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.827 -1.485 -15.044 1.00 73.32 H new ATOM 233 N CYS A 18 2.053 -2.007 -12.908 1.00 1.10 N ATOM 234 CA CYS A 18 1.181 -3.126 -12.570 1.00 24.32 C ATOM 235 C CYS A 18 1.409 -4.299 -13.518 1.00 74.24 C ATOM 236 O CYS A 18 2.248 -4.231 -14.416 1.00 50.02 O ATOM 237 CB CYS A 18 -0.285 -2.691 -12.624 1.00 4.33 C ATOM 238 SG CYS A 18 -1.023 -2.361 -10.991 1.00 62.41 S ATOM 0 H CYS A 18 1.581 -1.228 -13.367 1.00 1.10 H new ATOM 0 HA CYS A 18 1.421 -3.448 -11.557 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.364 -1.792 -13.235 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.865 -3.467 -13.123 1.00 4.33 H new ATOM 243 N SER A 19 0.657 -5.375 -13.310 1.00 52.22 N ATOM 244 CA SER A 19 0.779 -6.566 -14.143 1.00 35.43 C ATOM 245 C SER A 19 0.176 -6.328 -15.525 1.00 3.11 C ATOM 246 O SER A 19 -0.915 -5.775 -15.650 1.00 4.44 O ATOM 247 CB SER A 19 0.091 -7.757 -13.473 1.00 63.32 C ATOM 248 OG SER A 19 0.902 -8.917 -13.538 1.00 13.21 O ATOM 0 H SER A 19 -0.043 -5.447 -12.572 1.00 52.22 H new ATOM 0 HA SER A 19 1.840 -6.788 -14.261 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.124 -7.518 -12.432 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.865 -7.950 -13.960 1.00 63.32 H new ATOM 0 HG SER A 19 0.441 -9.663 -13.102 1.00 13.21 H new ATOM 254 N GLY A 20 0.897 -6.748 -16.559 1.00 63.03 N ATOM 255 CA GLY A 20 0.419 -6.573 -17.918 1.00 1.04 C ATOM 256 C GLY A 20 0.983 -5.328 -18.573 1.00 23.32 C ATOM 257 O GLY A 20 0.975 -5.205 -19.799 1.00 54.53 O ATOM 0 H GLY A 20 1.805 -7.207 -16.480 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.690 -7.447 -18.511 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.670 -6.516 -17.913 1.00 1.04 H new ATOM 261 N TYR A 21 1.473 -4.401 -17.758 1.00 2.43 N ATOM 262 CA TYR A 21 2.040 -3.157 -18.266 1.00 63.12 C ATOM 263 C TYR A 21 3.555 -3.263 -18.396 1.00 34.51 C ATOM 264 O TYR A 21 4.148 -4.289 -18.067 1.00 50.42 O ATOM 265 CB TYR A 21 1.676 -1.992 -17.344 1.00 24.11 C ATOM 266 CG TYR A 21 0.187 -1.748 -17.236 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.561 -1.388 -18.351 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.472 -1.877 -16.019 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.921 -1.164 -18.257 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.832 -1.655 -15.916 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.551 -1.298 -17.037 1.00 31.10 C ATOM 272 OH TYR A 21 -3.906 -1.077 -16.939 1.00 64.51 O ATOM 0 H TYR A 21 1.489 -4.487 -16.742 1.00 2.43 H new ATOM 0 HA TYR A 21 1.620 -2.973 -19.255 1.00 63.12 H new ATOM 0 HB2 TYR A 21 2.077 -2.188 -16.349 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.159 -1.086 -17.710 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.070 -1.282 -19.307 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.088 -2.156 -15.139 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.488 -0.886 -19.133 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.329 -1.761 -14.963 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.194 -1.214 -16.012 1.00 64.51 H new ATOM 282 N ALA A 22 4.177 -2.190 -18.877 1.00 74.33 N ATOM 283 CA ALA A 22 5.625 -2.160 -19.049 1.00 10.41 C ATOM 284 C ALA A 22 6.167 -0.744 -18.889 1.00 43.31 C ATOM 285 O ALA A 22 5.768 0.169 -19.615 1.00 4.42 O ATOM 286 CB ALA A 22 6.007 -2.725 -20.408 1.00 64.02 C ATOM 0 H ALA A 22 3.701 -1.331 -19.154 1.00 74.33 H new ATOM 0 HA ALA A 22 6.072 -2.781 -18.273 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.091 -2.696 -20.522 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.661 -3.756 -20.484 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.543 -2.128 -21.194 1.00 64.02 H new ATOM 292 N CYS A 23 7.076 -0.566 -17.938 1.00 60.50 N ATOM 293 CA CYS A 23 7.673 0.740 -17.683 1.00 72.21 C ATOM 294 C CYS A 23 8.481 1.213 -18.887 1.00 53.41 C ATOM 295 O CYS A 23 9.639 0.833 -19.058 1.00 72.41 O ATOM 296 CB CYS A 23 8.568 0.682 -16.444 1.00 23.42 C ATOM 297 SG CYS A 23 8.686 2.258 -15.537 1.00 21.13 S ATOM 0 H CYS A 23 7.416 -1.311 -17.330 1.00 60.50 H new ATOM 0 HA CYS A 23 6.867 1.452 -17.507 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.187 -0.085 -15.770 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.569 0.373 -16.746 1.00 23.42 H new ATOM 302 N ASN A 24 7.863 2.045 -19.720 1.00 74.20 N ATOM 303 CA ASN A 24 8.524 2.570 -20.907 1.00 11.20 C ATOM 304 C ASN A 24 9.569 3.616 -20.531 1.00 54.44 C ATOM 305 O ASN A 24 9.232 4.752 -20.197 1.00 54.43 O ATOM 306 CB ASN A 24 7.496 3.181 -21.862 1.00 4.14 C ATOM 307 CG ASN A 24 7.944 3.121 -23.310 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.109 2.849 -23.600 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.016 3.376 -24.226 1.00 52.45 N ATOM 0 H ASN A 24 6.904 2.370 -19.593 1.00 74.20 H new ATOM 0 HA ASN A 24 9.027 1.742 -21.407 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.548 2.654 -21.756 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.317 4.219 -21.583 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.257 3.351 -25.217 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.063 3.597 -23.938 1.00 52.45 H new ATOM 316 N SER A 25 10.838 3.224 -20.589 1.00 22.34 N ATOM 317 CA SER A 25 11.933 4.127 -20.251 1.00 71.40 C ATOM 318 C SER A 25 11.933 5.347 -21.166 1.00 32.32 C ATOM 319 O SER A 25 12.491 6.391 -20.828 1.00 53.43 O ATOM 320 CB SER A 25 13.273 3.398 -20.353 1.00 53.44 C ATOM 321 OG SER A 25 13.786 3.456 -21.673 1.00 75.14 O ATOM 0 H SER A 25 11.133 2.288 -20.867 1.00 22.34 H new ATOM 0 HA SER A 25 11.789 4.465 -19.225 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.987 3.845 -19.662 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.148 2.357 -20.053 1.00 53.44 H new ATOM 0 HG SER A 25 14.644 2.984 -21.712 1.00 75.14 H new ATOM 327 N ARG A 26 11.304 5.207 -22.328 1.00 42.44 N ATOM 328 CA ARG A 26 11.232 6.296 -23.295 1.00 31.44 C ATOM 329 C ARG A 26 10.718 7.574 -22.637 1.00 13.21 C ATOM 330 O ARG A 26 11.394 8.602 -22.645 1.00 72.04 O ATOM 331 CB ARG A 26 10.323 5.910 -24.464 1.00 33.04 C ATOM 332 CG ARG A 26 10.279 6.951 -25.570 1.00 25.03 C ATOM 333 CD ARG A 26 9.345 6.532 -26.694 1.00 65.03 C ATOM 334 NE ARG A 26 9.713 7.141 -27.969 1.00 61.15 N ATOM 335 CZ ARG A 26 9.061 6.919 -29.104 1.00 53.50 C ATOM 336 NH1 ARG A 26 8.011 6.109 -29.123 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 9.457 7.510 -30.224 1.00 53.32 N ATOM 0 H ARG A 26 10.837 4.350 -22.623 1.00 42.44 H new ATOM 0 HA ARG A 26 12.238 6.481 -23.672 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.664 4.963 -24.881 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.312 5.747 -24.089 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.950 7.906 -25.159 1.00 25.03 H new ATOM 0 HG3 ARG A 26 11.282 7.104 -25.967 1.00 25.03 H new ATOM 0 HD2 ARG A 26 9.361 5.447 -26.793 1.00 65.03 H new ATOM 0 HD3 ARG A 26 8.323 6.813 -26.440 1.00 65.03 H new ATOM 0 HE ARG A 26 10.515 7.771 -27.989 1.00 61.15 H new ATOM 0 HH11 ARG A 26 7.702 5.654 -28.264 1.00 22.15 H new ATOM 0 HH12 ARG A 26 7.512 5.941 -29.997 1.00 22.15 H new ATOM 0 HH21 ARG A 26 10.263 8.135 -30.213 1.00 53.32 H new ATOM 0 HH22 ARG A 26 8.956 7.339 -31.096 1.00 53.32 H new ATOM 351 N ASP A 27 9.520 7.499 -22.069 1.00 25.21 N ATOM 352 CA ASP A 27 8.916 8.649 -21.406 1.00 72.01 C ATOM 353 C ASP A 27 8.833 8.425 -19.899 1.00 23.25 C ATOM 354 O ASP A 27 8.168 9.177 -19.185 1.00 32.34 O ATOM 355 CB ASP A 27 7.520 8.915 -21.971 1.00 50.12 C ATOM 356 CG ASP A 27 7.158 10.387 -21.952 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.873 11.183 -22.597 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.160 10.743 -21.291 1.00 22.53 O ATOM 0 H ASP A 27 8.948 6.655 -22.054 1.00 25.21 H new ATOM 0 HA ASP A 27 9.547 9.518 -21.593 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.469 8.545 -22.995 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.785 8.356 -21.393 1.00 50.12 H new ATOM 363 N LYS A 28 9.512 7.389 -19.422 1.00 42.14 N ATOM 364 CA LYS A 28 9.517 7.066 -18.000 1.00 52.15 C ATOM 365 C LYS A 28 8.095 6.983 -17.456 1.00 40.13 C ATOM 366 O LYS A 28 7.736 7.700 -16.522 1.00 34.23 O ATOM 367 CB LYS A 28 10.313 8.115 -17.220 1.00 72.24 C ATOM 368 CG LYS A 28 11.815 7.895 -17.261 1.00 75.25 C ATOM 369 CD LYS A 28 12.573 9.212 -17.224 1.00 51.14 C ATOM 370 CE LYS A 28 13.971 9.067 -17.804 1.00 0.20 C ATOM 371 NZ LYS A 28 13.995 9.347 -19.267 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.067 6.757 -19.999 1.00 42.14 H new ATOM 0 HA LYS A 28 9.992 6.093 -17.876 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.088 9.103 -17.623 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.982 8.111 -16.181 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.116 7.277 -16.415 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.079 7.348 -18.166 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.022 9.966 -17.785 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.640 9.566 -16.195 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.649 9.750 -17.292 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.337 8.057 -17.621 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 14.965 9.238 -19.625 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.367 8.679 -19.759 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 13.670 10.320 -19.440 1.00 44.45 H new ATOM 385 N TRP A 29 7.292 6.105 -18.044 1.00 40.04 N ATOM 386 CA TRP A 29 5.909 5.928 -17.618 1.00 31.55 C ATOM 387 C TRP A 29 5.459 4.484 -17.812 1.00 40.33 C ATOM 388 O TRP A 29 6.268 3.607 -18.115 1.00 14.02 O ATOM 389 CB TRP A 29 4.989 6.871 -18.395 1.00 25.22 C ATOM 390 CG TRP A 29 4.777 6.455 -19.819 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.736 6.062 -20.709 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.528 6.391 -20.517 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.158 5.759 -21.918 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.805 5.952 -21.826 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.204 6.660 -20.163 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.806 5.777 -22.780 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.213 6.488 -21.110 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.518 6.049 -22.405 1.00 52.44 C ATOM 0 H TRP A 29 7.575 5.504 -18.818 1.00 40.04 H new ATOM 0 HA TRP A 29 5.849 6.167 -16.556 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.024 6.922 -17.891 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.411 7.876 -18.377 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.792 5.999 -20.494 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.656 5.442 -22.750 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.959 6.997 -19.166 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.039 5.439 -23.779 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.186 6.695 -20.848 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.720 5.923 -23.122 1.00 52.44 H new ATOM 409 N CYS A 30 4.163 4.244 -17.638 1.00 72.23 N ATOM 410 CA CYS A 30 3.606 2.906 -17.795 1.00 23.41 C ATOM 411 C CYS A 30 2.812 2.796 -19.093 1.00 52.25 C ATOM 412 O CYS A 30 2.263 3.782 -19.583 1.00 22.34 O ATOM 413 CB CYS A 30 2.708 2.562 -16.604 1.00 43.01 C ATOM 414 SG CYS A 30 3.601 2.396 -15.024 1.00 23.52 S ATOM 0 H CYS A 30 3.480 4.959 -17.388 1.00 72.23 H new ATOM 0 HA CYS A 30 4.433 2.197 -17.835 1.00 23.41 H new ATOM 0 HB2 CYS A 30 1.948 3.336 -16.500 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.186 1.629 -16.814 1.00 43.01 H new ATOM 419 N LYS A 31 2.755 1.589 -19.645 1.00 1.32 N ATOM 420 CA LYS A 31 2.028 1.348 -20.885 1.00 43.32 C ATOM 421 C LYS A 31 1.601 -0.113 -20.990 1.00 52.55 C ATOM 422 O LYS A 31 2.128 -0.977 -20.288 1.00 42.30 O ATOM 423 CB LYS A 31 2.892 1.725 -22.090 1.00 45.32 C ATOM 424 CG LYS A 31 4.287 1.127 -22.048 1.00 1.54 C ATOM 425 CD LYS A 31 4.973 1.217 -23.402 1.00 50.43 C ATOM 426 CE LYS A 31 4.626 0.027 -24.283 1.00 11.43 C ATOM 427 NZ LYS A 31 3.367 0.252 -25.047 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.204 0.762 -19.252 1.00 1.32 H new ATOM 0 HA LYS A 31 1.134 1.971 -20.879 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.392 1.397 -23.002 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.973 2.811 -22.143 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.885 1.648 -21.301 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.228 0.084 -21.738 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.676 2.139 -23.901 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.053 1.264 -23.261 1.00 50.43 H new ATOM 0 HE2 LYS A 31 5.444 -0.161 -24.978 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.521 -0.865 -23.665 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 3.508 -0.028 -26.039 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 2.602 -0.318 -24.632 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 3.110 1.259 -25.005 1.00 64.43 H new ATOM 441 N VAL A 32 0.644 -0.383 -21.872 1.00 33.44 N ATOM 442 CA VAL A 32 0.149 -1.740 -22.072 1.00 33.42 C ATOM 443 C VAL A 32 1.099 -2.549 -22.946 1.00 4.24 C ATOM 444 O VAL A 32 1.392 -2.170 -24.081 1.00 3.11 O ATOM 445 CB VAL A 32 -1.250 -1.739 -22.717 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.769 -3.160 -22.870 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.214 -0.894 -21.898 1.00 2.35 C ATOM 0 H VAL A 32 0.196 0.320 -22.460 1.00 33.44 H new ATOM 0 HA VAL A 32 0.086 -2.201 -21.086 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.172 -1.298 -23.711 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.758 -3.139 -23.327 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.089 -3.730 -23.503 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.833 -3.632 -21.889 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.197 -0.905 -22.368 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.290 -1.302 -20.890 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.847 0.131 -21.848 1.00 2.35 H new ATOM 457 N LEU A 33 1.578 -3.668 -22.413 1.00 44.22 N ATOM 458 CA LEU A 33 2.496 -4.534 -23.145 1.00 42.51 C ATOM 459 C LEU A 33 1.936 -4.882 -24.520 1.00 75.04 C ATOM 460 O LEU A 33 0.732 -5.091 -24.677 1.00 31.41 O ATOM 461 CB LEU A 33 2.765 -5.813 -22.351 1.00 4.12 C ATOM 462 CG LEU A 33 3.851 -5.722 -21.278 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.658 -6.807 -20.230 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.232 -5.827 -21.908 1.00 13.31 C ATOM 0 H LEU A 33 1.346 -3.997 -21.476 1.00 44.22 H new ATOM 0 HA LEU A 33 3.434 -3.996 -23.281 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.835 -6.122 -21.873 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.040 -6.601 -23.052 1.00 4.12 H new ATOM 0 HG LEU A 33 3.770 -4.752 -20.787 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.440 -6.727 -19.475 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.683 -6.687 -19.757 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.712 -7.786 -20.706 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.993 -5.760 -21.130 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.324 -6.782 -22.425 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.370 -5.014 -22.621 1.00 13.31 H new ATOM 476 N LEU A 34 2.816 -4.945 -25.513 1.00 63.50 N ATOM 477 CA LEU A 34 2.410 -5.272 -26.876 1.00 71.51 C ATOM 478 C LEU A 34 1.636 -6.586 -26.913 1.00 14.14 C ATOM 479 O LEU A 34 0.547 -6.661 -27.483 1.00 4.25 O ATOM 480 CB LEU A 34 3.636 -5.363 -27.786 1.00 61.35 C ATOM 481 CG LEU A 34 4.570 -6.549 -27.538 1.00 63.31 C ATOM 482 CD1 LEU A 34 5.300 -6.929 -28.817 1.00 5.34 C ATOM 483 CD2 LEU A 34 5.562 -6.224 -26.431 1.00 3.04 C ATOM 0 H LEU A 34 3.815 -4.774 -25.400 1.00 63.50 H new ATOM 0 HA LEU A 34 1.757 -4.477 -27.235 1.00 71.51 H new ATOM 0 HB2 LEU A 34 3.294 -5.406 -28.820 1.00 61.35 H new ATOM 0 HB3 LEU A 34 4.212 -4.444 -27.679 1.00 61.35 H new ATOM 0 HG LEU A 34 3.969 -7.401 -27.220 1.00 63.31 H new ATOM 0 HD11 LEU A 34 5.960 -7.774 -28.622 1.00 5.34 H new ATOM 0 HD12 LEU A 34 4.574 -7.204 -29.582 1.00 5.34 H new ATOM 0 HD13 LEU A 34 5.890 -6.081 -29.165 1.00 5.34 H new ATOM 0 HD21 LEU A 34 6.218 -7.079 -26.268 1.00 3.04 H new ATOM 0 HD22 LEU A 34 6.158 -5.358 -26.719 1.00 3.04 H new ATOM 0 HD23 LEU A 34 5.021 -6.002 -25.511 1.00 3.04 H new TER 495 LEU A 34