USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 209 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 26 ASN : amide:sc= -1.88 K(o=-1.7,f=-8.3!) USER MOD Set 1.2: A 29 THR OG1 : rot -82:sc= 0.157 USER MOD Single : A 11 SER OG : rot 22:sc= 0.567 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 16 LYS NZ :NH3+ -164:sc= -0.0165 (180deg=-0.168) USER MOD Single : A 17 SER OG : rot 180:sc= 0.255 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.61 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.465 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0433 (180deg=-0.31) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.155 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.082 -2.643 -1.560 1.00 55.12 N ATOM 9 CA SER A 11 2.722 -3.872 -2.014 1.00 40.32 C ATOM 10 C SER A 11 1.983 -4.459 -3.212 1.00 74.25 C ATOM 11 O SER A 11 2.031 -5.665 -3.455 1.00 61.01 O ATOM 12 CB SER A 11 2.771 -4.896 -0.879 1.00 1.13 C ATOM 13 OG SER A 11 2.863 -4.255 0.382 1.00 31.41 O ATOM 0 HA SER A 11 3.740 -3.630 -2.320 1.00 40.32 H new ATOM 0 HB2 SER A 11 1.878 -5.520 -0.909 1.00 1.13 H new ATOM 0 HB3 SER A 11 3.627 -5.557 -1.018 1.00 1.13 H new ATOM 0 HG SER A 11 2.538 -3.334 0.305 1.00 31.41 H new ATOM 19 N TRP A 12 1.299 -3.598 -3.957 1.00 61.25 N ATOM 20 CA TRP A 12 0.549 -4.031 -5.131 1.00 53.20 C ATOM 21 C TRP A 12 1.411 -3.955 -6.386 1.00 74.45 C ATOM 22 O TRP A 12 1.860 -2.878 -6.780 1.00 60.40 O ATOM 23 CB TRP A 12 -0.705 -3.172 -5.306 1.00 2.25 C ATOM 24 CG TRP A 12 -1.678 -3.304 -4.173 1.00 61.24 C ATOM 25 CD1 TRP A 12 -1.514 -2.853 -2.895 1.00 11.01 C ATOM 26 CD2 TRP A 12 -2.964 -3.931 -4.218 1.00 32.40 C ATOM 27 NE1 TRP A 12 -2.621 -3.162 -2.142 1.00 12.01 N ATOM 28 CE2 TRP A 12 -3.525 -3.823 -2.931 1.00 15.25 C ATOM 29 CE3 TRP A 12 -3.697 -4.572 -5.220 1.00 74.13 C ATOM 30 CZ2 TRP A 12 -4.784 -4.333 -2.622 1.00 2.50 C ATOM 31 CZ3 TRP A 12 -4.946 -5.078 -4.912 1.00 40.24 C ATOM 32 CH2 TRP A 12 -5.479 -4.955 -3.623 1.00 35.15 C ATOM 0 H TRP A 12 1.248 -2.597 -3.769 1.00 61.25 H new ATOM 0 HA TRP A 12 0.252 -5.069 -4.979 1.00 53.20 H new ATOM 0 HB2 TRP A 12 -0.410 -2.127 -5.403 1.00 2.25 H new ATOM 0 HB3 TRP A 12 -1.201 -3.451 -6.236 1.00 2.25 H new ATOM 0 HD1 TRP A 12 -0.642 -2.330 -2.530 1.00 11.01 H new ATOM 0 HE1 TRP A 12 -2.749 -2.936 -1.156 1.00 12.01 H new ATOM 0 HE3 TRP A 12 -3.295 -4.670 -6.218 1.00 74.13 H new ATOM 0 HZ2 TRP A 12 -5.197 -4.241 -1.628 1.00 2.50 H new ATOM 0 HZ3 TRP A 12 -5.520 -5.577 -5.679 1.00 40.24 H new ATOM 0 HH2 TRP A 12 -6.459 -5.359 -3.415 1.00 35.15 H new ATOM 43 N THR A 13 1.638 -5.106 -7.013 1.00 43.41 N ATOM 44 CA THR A 13 2.447 -5.169 -8.224 1.00 22.43 C ATOM 45 C THR A 13 1.572 -5.140 -9.472 1.00 24.23 C ATOM 46 O THR A 13 0.506 -5.754 -9.507 1.00 43.33 O ATOM 47 CB THR A 13 3.318 -6.439 -8.251 1.00 24.41 C ATOM 48 OG1 THR A 13 2.486 -7.604 -8.284 1.00 71.03 O ATOM 49 CG2 THR A 13 4.230 -6.496 -7.034 1.00 62.35 C ATOM 0 H THR A 13 1.273 -6.006 -6.702 1.00 43.41 H new ATOM 0 HA THR A 13 3.095 -4.292 -8.218 1.00 22.43 H new ATOM 0 HB THR A 13 3.936 -6.409 -9.148 1.00 24.41 H new ATOM 0 HG1 THR A 13 3.048 -8.407 -8.303 1.00 71.03 H new ATOM 0 HG21 THR A 13 4.835 -7.402 -7.075 1.00 62.35 H new ATOM 0 HG22 THR A 13 4.883 -5.623 -7.027 1.00 62.35 H new ATOM 0 HG23 THR A 13 3.626 -6.504 -6.127 1.00 62.35 H new ATOM 57 N GLU A 14 2.031 -4.424 -10.494 1.00 13.05 N ATOM 58 CA GLU A 14 1.288 -4.316 -11.744 1.00 0.23 C ATOM 59 C GLU A 14 1.788 -5.335 -12.764 1.00 1.14 C ATOM 60 O GLU A 14 2.891 -5.207 -13.296 1.00 24.43 O ATOM 61 CB GLU A 14 1.412 -2.902 -12.316 1.00 23.11 C ATOM 62 CG GLU A 14 0.132 -2.389 -12.954 1.00 64.22 C ATOM 63 CD GLU A 14 0.393 -1.545 -14.187 1.00 32.22 C ATOM 64 OE1 GLU A 14 1.085 -2.034 -15.104 1.00 51.03 O ATOM 65 OE2 GLU A 14 -0.095 -0.397 -14.234 1.00 2.41 O ATOM 0 H GLU A 14 2.912 -3.911 -10.481 1.00 13.05 H new ATOM 0 HA GLU A 14 0.239 -4.524 -11.533 1.00 0.23 H new ATOM 0 HB2 GLU A 14 1.708 -2.221 -11.518 1.00 23.11 H new ATOM 0 HB3 GLU A 14 2.209 -2.888 -13.059 1.00 23.11 H new ATOM 0 HG2 GLU A 14 -0.499 -3.235 -13.224 1.00 64.22 H new ATOM 0 HG3 GLU A 14 -0.422 -1.798 -12.224 1.00 64.22 H new ATOM 72 N HIS A 15 0.969 -6.347 -13.031 1.00 13.11 N ATOM 73 CA HIS A 15 1.327 -7.389 -13.987 1.00 0.32 C ATOM 74 C HIS A 15 0.200 -7.617 -14.990 1.00 1.43 C ATOM 75 O HIS A 15 -0.951 -7.828 -14.609 1.00 14.14 O ATOM 76 CB HIS A 15 1.647 -8.693 -13.256 1.00 35.02 C ATOM 77 CG HIS A 15 3.107 -9.025 -13.234 1.00 72.44 C ATOM 78 ND1 HIS A 15 3.660 -10.036 -13.993 1.00 12.24 N ATOM 79 CD2 HIS A 15 4.130 -8.473 -12.542 1.00 23.52 C ATOM 80 CE1 HIS A 15 4.960 -10.092 -13.766 1.00 20.12 C ATOM 81 NE2 HIS A 15 5.271 -9.154 -12.889 1.00 62.24 N ATOM 0 H HIS A 15 0.053 -6.468 -12.599 1.00 13.11 H new ATOM 0 HA HIS A 15 2.212 -7.060 -14.531 1.00 0.32 H new ATOM 0 HB2 HIS A 15 1.283 -8.624 -12.231 1.00 35.02 H new ATOM 0 HB3 HIS A 15 1.104 -9.509 -13.732 1.00 35.02 H new ATOM 0 HD2 HIS A 15 4.062 -7.650 -11.846 1.00 23.52 H new ATOM 0 HE1 HIS A 15 5.651 -10.787 -14.220 1.00 20.12 H new ATOM 0 HE2 HIS A 15 6.206 -8.966 -12.528 1.00 62.24 H new ATOM 89 N LYS A 16 0.539 -7.572 -16.274 1.00 2.34 N ATOM 90 CA LYS A 16 -0.443 -7.774 -17.332 1.00 42.44 C ATOM 91 C LYS A 16 -0.388 -9.204 -17.859 1.00 55.03 C ATOM 92 O LYS A 16 0.690 -9.772 -18.030 1.00 41.13 O ATOM 93 CB LYS A 16 -0.199 -6.788 -18.477 1.00 51.51 C ATOM 94 CG LYS A 16 1.244 -6.748 -18.949 1.00 70.32 C ATOM 95 CD LYS A 16 1.411 -5.842 -20.158 1.00 31.43 C ATOM 96 CE LYS A 16 0.999 -6.545 -21.442 1.00 62.32 C ATOM 97 NZ LYS A 16 1.980 -7.593 -21.840 1.00 33.22 N ATOM 0 H LYS A 16 1.487 -7.397 -16.607 1.00 2.34 H new ATOM 0 HA LYS A 16 -1.434 -7.597 -16.913 1.00 42.44 H new ATOM 0 HB2 LYS A 16 -0.840 -7.055 -19.317 1.00 51.51 H new ATOM 0 HB3 LYS A 16 -0.495 -5.790 -18.155 1.00 51.51 H new ATOM 0 HG2 LYS A 16 1.883 -6.397 -18.139 1.00 70.32 H new ATOM 0 HG3 LYS A 16 1.574 -7.756 -19.200 1.00 70.32 H new ATOM 0 HD2 LYS A 16 0.810 -4.942 -20.026 1.00 31.43 H new ATOM 0 HD3 LYS A 16 2.450 -5.523 -20.234 1.00 31.43 H new ATOM 0 HE2 LYS A 16 0.017 -6.999 -21.309 1.00 62.32 H new ATOM 0 HE3 LYS A 16 0.905 -5.812 -22.243 1.00 62.32 H new ATOM 0 HZ1 LYS A 16 1.822 -7.858 -22.833 1.00 33.22 H new ATOM 0 HZ2 LYS A 16 2.946 -7.224 -21.730 1.00 33.22 H new ATOM 0 HZ3 LYS A 16 1.858 -8.430 -21.235 1.00 33.22 H new ATOM 111 N SER A 17 -1.558 -9.780 -18.116 1.00 75.11 N ATOM 112 CA SER A 17 -1.644 -11.145 -18.622 1.00 23.24 C ATOM 113 C SER A 17 -0.980 -11.260 -19.990 1.00 63.14 C ATOM 114 O SER A 17 -0.738 -10.267 -20.677 1.00 24.03 O ATOM 115 CB SER A 17 -3.105 -11.588 -18.713 1.00 15.54 C ATOM 116 OG SER A 17 -3.400 -12.116 -19.994 1.00 65.21 O ATOM 0 H SER A 17 -2.460 -9.322 -17.982 1.00 75.11 H new ATOM 0 HA SER A 17 -1.117 -11.797 -17.925 1.00 23.24 H new ATOM 0 HB2 SER A 17 -3.308 -12.340 -17.951 1.00 15.54 H new ATOM 0 HB3 SER A 17 -3.759 -10.740 -18.506 1.00 15.54 H new ATOM 0 HG SER A 17 -4.339 -12.393 -20.025 1.00 65.21 H new ATOM 122 N PRO A 18 -0.677 -12.502 -20.398 1.00 53.30 N ATOM 123 CA PRO A 18 -0.038 -12.778 -21.688 1.00 4.42 C ATOM 124 C PRO A 18 -0.969 -12.512 -22.866 1.00 32.35 C ATOM 125 O PRO A 18 -0.574 -12.643 -24.024 1.00 24.20 O ATOM 126 CB PRO A 18 0.305 -14.267 -21.602 1.00 44.12 C ATOM 127 CG PRO A 18 -0.674 -14.826 -20.629 1.00 11.11 C ATOM 128 CD PRO A 18 -0.937 -13.732 -19.631 1.00 52.25 C ATOM 0 HA PRO A 18 0.826 -12.137 -21.860 1.00 4.42 H new ATOM 0 HB2 PRO A 18 0.216 -14.750 -22.575 1.00 44.12 H new ATOM 0 HB3 PRO A 18 1.330 -14.418 -21.263 1.00 44.12 H new ATOM 0 HG2 PRO A 18 -1.594 -15.126 -21.130 1.00 11.11 H new ATOM 0 HG3 PRO A 18 -0.274 -15.713 -20.139 1.00 11.11 H new ATOM 0 HD2 PRO A 18 -1.961 -13.765 -19.259 1.00 52.25 H new ATOM 0 HD3 PRO A 18 -0.280 -13.812 -18.765 1.00 52.25 H new ATOM 136 N ASP A 19 -2.207 -12.139 -22.562 1.00 14.12 N ATOM 137 CA ASP A 19 -3.195 -11.854 -23.596 1.00 13.51 C ATOM 138 C ASP A 19 -3.395 -10.350 -23.756 1.00 40.35 C ATOM 139 O ASP A 19 -4.133 -9.901 -24.633 1.00 22.32 O ATOM 140 CB ASP A 19 -4.528 -12.524 -23.257 1.00 65.24 C ATOM 141 CG ASP A 19 -5.507 -12.482 -24.414 1.00 12.14 C ATOM 142 OD1 ASP A 19 -5.251 -13.156 -25.433 1.00 43.30 O ATOM 143 OD2 ASP A 19 -6.530 -11.774 -24.299 1.00 71.24 O ATOM 0 H ASP A 19 -2.550 -12.027 -21.608 1.00 14.12 H new ATOM 0 HA ASP A 19 -2.824 -12.256 -24.539 1.00 13.51 H new ATOM 0 HB2 ASP A 19 -4.349 -13.561 -22.974 1.00 65.24 H new ATOM 0 HB3 ASP A 19 -4.970 -12.030 -22.392 1.00 65.24 H new ATOM 148 N GLY A 20 -2.732 -9.575 -22.903 1.00 35.15 N ATOM 149 CA GLY A 20 -2.852 -8.130 -22.966 1.00 24.23 C ATOM 150 C GLY A 20 -3.890 -7.591 -22.002 1.00 75.44 C ATOM 151 O GLY A 20 -4.788 -6.848 -22.399 1.00 72.20 O ATOM 0 H GLY A 20 -2.114 -9.922 -22.170 1.00 35.15 H new ATOM 0 HA2 GLY A 20 -1.885 -7.678 -22.744 1.00 24.23 H new ATOM 0 HA3 GLY A 20 -3.116 -7.835 -23.981 1.00 24.23 H new ATOM 155 N ARG A 21 -3.770 -7.968 -20.733 1.00 51.25 N ATOM 156 CA ARG A 21 -4.708 -7.520 -19.711 1.00 53.34 C ATOM 157 C ARG A 21 -3.971 -7.095 -18.445 1.00 45.41 C ATOM 158 O ARG A 21 -3.578 -7.931 -17.631 1.00 60.21 O ATOM 159 CB ARG A 21 -5.707 -8.631 -19.384 1.00 15.33 C ATOM 160 CG ARG A 21 -6.938 -8.143 -18.636 1.00 44.52 C ATOM 161 CD ARG A 21 -7.850 -7.326 -19.538 1.00 3.41 C ATOM 162 NE ARG A 21 -8.448 -8.139 -20.593 1.00 63.21 N ATOM 163 CZ ARG A 21 -8.963 -7.633 -21.708 1.00 33.41 C ATOM 164 NH1 ARG A 21 -8.954 -6.323 -21.912 1.00 23.40 N ATOM 165 NH2 ARG A 21 -9.490 -8.439 -22.622 1.00 3.22 N ATOM 0 H ARG A 21 -3.032 -8.583 -20.388 1.00 51.25 H new ATOM 0 HA ARG A 21 -5.248 -6.658 -20.102 1.00 53.34 H new ATOM 0 HB2 ARG A 21 -6.022 -9.109 -20.311 1.00 15.33 H new ATOM 0 HB3 ARG A 21 -5.207 -9.393 -18.786 1.00 15.33 H new ATOM 0 HG2 ARG A 21 -7.487 -8.997 -18.240 1.00 44.52 H new ATOM 0 HG3 ARG A 21 -6.631 -7.538 -17.783 1.00 44.52 H new ATOM 0 HD2 ARG A 21 -8.639 -6.872 -18.939 1.00 3.41 H new ATOM 0 HD3 ARG A 21 -7.281 -6.512 -19.987 1.00 3.41 H new ATOM 0 HE ARG A 21 -8.472 -9.151 -20.467 1.00 63.21 H new ATOM 0 HH11 ARG A 21 -8.551 -5.701 -21.212 1.00 23.40 H new ATOM 0 HH12 ARG A 21 -9.350 -5.938 -22.769 1.00 23.40 H new ATOM 0 HH21 ARG A 21 -9.500 -9.447 -22.468 1.00 3.22 H new ATOM 0 HH22 ARG A 21 -9.885 -8.050 -23.478 1.00 3.22 H new ATOM 179 N THR A 22 -3.784 -5.788 -18.285 1.00 55.01 N ATOM 180 CA THR A 22 -3.093 -5.252 -17.120 1.00 2.52 C ATOM 181 C THR A 22 -3.903 -5.475 -15.848 1.00 70.41 C ATOM 182 O THR A 22 -4.962 -4.876 -15.662 1.00 35.31 O ATOM 183 CB THR A 22 -2.812 -3.745 -17.277 1.00 62.34 C ATOM 184 OG1 THR A 22 -2.335 -3.472 -18.600 1.00 14.53 O ATOM 185 CG2 THR A 22 -1.786 -3.276 -16.256 1.00 73.42 C ATOM 0 H THR A 22 -4.102 -5.082 -18.949 1.00 55.01 H new ATOM 0 HA THR A 22 -2.146 -5.786 -17.043 1.00 2.52 H new ATOM 0 HB THR A 22 -3.743 -3.204 -17.107 1.00 62.34 H new ATOM 0 HG1 THR A 22 -2.160 -2.512 -18.693 1.00 14.53 H new ATOM 0 HG21 THR A 22 -1.604 -2.209 -16.387 1.00 73.42 H new ATOM 0 HG22 THR A 22 -2.164 -3.459 -15.250 1.00 73.42 H new ATOM 0 HG23 THR A 22 -0.854 -3.823 -16.399 1.00 73.42 H new ATOM 193 N TYR A 23 -3.398 -6.340 -14.976 1.00 35.55 N ATOM 194 CA TYR A 23 -4.077 -6.645 -13.721 1.00 40.43 C ATOM 195 C TYR A 23 -3.163 -6.379 -12.529 1.00 41.50 C ATOM 196 O TYR A 23 -1.941 -6.495 -12.630 1.00 74.15 O ATOM 197 CB TYR A 23 -4.540 -8.102 -13.708 1.00 21.41 C ATOM 198 CG TYR A 23 -3.406 -9.099 -13.797 1.00 1.40 C ATOM 199 CD1 TYR A 23 -2.645 -9.417 -12.679 1.00 34.31 C ATOM 200 CD2 TYR A 23 -3.096 -9.722 -15.000 1.00 2.14 C ATOM 201 CE1 TYR A 23 -1.608 -10.326 -12.756 1.00 71.31 C ATOM 202 CE2 TYR A 23 -2.061 -10.633 -15.086 1.00 32.33 C ATOM 203 CZ TYR A 23 -1.320 -10.932 -13.961 1.00 40.35 C ATOM 204 OH TYR A 23 -0.288 -11.839 -14.042 1.00 53.21 O ATOM 0 H TYR A 23 -2.521 -6.843 -15.114 1.00 35.55 H new ATOM 0 HA TYR A 23 -4.948 -5.994 -13.641 1.00 40.43 H new ATOM 0 HB2 TYR A 23 -5.104 -8.287 -12.794 1.00 21.41 H new ATOM 0 HB3 TYR A 23 -5.222 -8.265 -14.542 1.00 21.41 H new ATOM 0 HD1 TYR A 23 -2.868 -8.945 -11.733 1.00 34.31 H new ATOM 0 HD2 TYR A 23 -3.674 -9.490 -15.882 1.00 2.14 H new ATOM 0 HE1 TYR A 23 -1.026 -10.561 -11.877 1.00 71.31 H new ATOM 0 HE2 TYR A 23 -1.833 -11.109 -16.029 1.00 32.33 H new ATOM 0 HH TYR A 23 -0.218 -12.174 -14.960 1.00 53.21 H new ATOM 214 N TYR A 24 -3.764 -6.021 -11.400 1.00 21.24 N ATOM 215 CA TYR A 24 -3.006 -5.737 -10.187 1.00 44.43 C ATOM 216 C TYR A 24 -3.050 -6.921 -9.226 1.00 42.24 C ATOM 217 O TYR A 24 -4.085 -7.568 -9.067 1.00 54.53 O ATOM 218 CB TYR A 24 -3.555 -4.486 -9.499 1.00 31.13 C ATOM 219 CG TYR A 24 -3.617 -3.275 -10.402 1.00 62.11 C ATOM 220 CD1 TYR A 24 -4.655 -3.113 -11.310 1.00 75.54 C ATOM 221 CD2 TYR A 24 -2.636 -2.292 -10.346 1.00 54.03 C ATOM 222 CE1 TYR A 24 -4.715 -2.009 -12.138 1.00 72.11 C ATOM 223 CE2 TYR A 24 -2.689 -1.183 -11.169 1.00 62.41 C ATOM 224 CZ TYR A 24 -3.730 -1.047 -12.064 1.00 2.24 C ATOM 225 OH TYR A 24 -3.787 0.055 -12.885 1.00 44.53 O ATOM 0 H TYR A 24 -4.774 -5.920 -11.299 1.00 21.24 H new ATOM 0 HA TYR A 24 -1.968 -5.562 -10.471 1.00 44.43 H new ATOM 0 HB2 TYR A 24 -4.555 -4.699 -9.122 1.00 31.13 H new ATOM 0 HB3 TYR A 24 -2.931 -4.253 -8.636 1.00 31.13 H new ATOM 0 HD1 TYR A 24 -5.429 -3.864 -11.370 1.00 75.54 H new ATOM 0 HD2 TYR A 24 -1.819 -2.397 -9.648 1.00 54.03 H new ATOM 0 HE1 TYR A 24 -5.529 -1.900 -12.839 1.00 72.11 H new ATOM 0 HE2 TYR A 24 -1.920 -0.427 -11.112 1.00 62.41 H new ATOM 0 HH TYR A 24 -3.019 0.636 -12.706 1.00 44.53 H new ATOM 235 N TYR A 25 -1.919 -7.198 -8.588 1.00 24.22 N ATOM 236 CA TYR A 25 -1.826 -8.305 -7.643 1.00 62.24 C ATOM 237 C TYR A 25 -1.167 -7.858 -6.342 1.00 45.34 C ATOM 238 O TYR A 25 -0.023 -7.403 -6.337 1.00 74.33 O ATOM 239 CB TYR A 25 -1.035 -9.462 -8.257 1.00 52.12 C ATOM 240 CG TYR A 25 -0.822 -10.620 -7.309 1.00 5.12 C ATOM 241 CD1 TYR A 25 0.245 -10.627 -6.418 1.00 51.23 C ATOM 242 CD2 TYR A 25 -1.687 -11.707 -7.303 1.00 10.04 C ATOM 243 CE1 TYR A 25 0.444 -11.683 -5.551 1.00 22.13 C ATOM 244 CE2 TYR A 25 -1.496 -12.767 -6.437 1.00 73.05 C ATOM 245 CZ TYR A 25 -0.429 -12.751 -5.564 1.00 10.41 C ATOM 246 OH TYR A 25 -0.235 -13.804 -4.700 1.00 63.12 O ATOM 0 H TYR A 25 -1.054 -6.672 -8.708 1.00 24.22 H new ATOM 0 HA TYR A 25 -2.838 -8.643 -7.419 1.00 62.24 H new ATOM 0 HB2 TYR A 25 -1.560 -9.820 -9.143 1.00 52.12 H new ATOM 0 HB3 TYR A 25 -0.065 -9.092 -8.589 1.00 52.12 H new ATOM 0 HD1 TYR A 25 0.930 -9.792 -6.404 1.00 51.23 H new ATOM 0 HD2 TYR A 25 -2.523 -11.724 -7.987 1.00 10.04 H new ATOM 0 HE1 TYR A 25 1.279 -11.673 -4.866 1.00 22.13 H new ATOM 0 HE2 TYR A 25 -2.179 -13.604 -6.444 1.00 73.05 H new ATOM 0 HH TYR A 25 -0.938 -14.473 -4.836 1.00 63.12 H new ATOM 256 N ASN A 26 -1.897 -7.991 -5.240 1.00 51.31 N ATOM 257 CA ASN A 26 -1.385 -7.601 -3.932 1.00 4.53 C ATOM 258 C ASN A 26 -0.512 -8.703 -3.339 1.00 10.55 C ATOM 259 O ASN A 26 -0.947 -9.846 -3.195 1.00 52.33 O ATOM 260 CB ASN A 26 -2.541 -7.283 -2.982 1.00 32.44 C ATOM 261 CG ASN A 26 -2.066 -6.691 -1.669 1.00 45.12 C ATOM 262 OD1 ASN A 26 -2.468 -7.134 -0.593 1.00 51.33 O ATOM 263 ND2 ASN A 26 -1.204 -5.684 -1.753 1.00 12.43 N ATOM 0 H ASN A 26 -2.845 -8.366 -5.227 1.00 51.31 H new ATOM 0 HA ASN A 26 -0.774 -6.708 -4.060 1.00 4.53 H new ATOM 0 HB2 ASN A 26 -3.224 -6.585 -3.466 1.00 32.44 H new ATOM 0 HB3 ASN A 26 -3.105 -8.194 -2.783 1.00 32.44 H new ATOM 0 HD21 ASN A 26 -0.848 -5.245 -0.904 1.00 12.43 H new ATOM 0 HD22 ASN A 26 -0.898 -5.349 -2.667 1.00 12.43 H new ATOM 270 N THR A 27 0.723 -8.351 -2.994 1.00 60.10 N ATOM 271 CA THR A 27 1.657 -9.309 -2.417 1.00 24.21 C ATOM 272 C THR A 27 1.402 -9.497 -0.926 1.00 12.31 C ATOM 273 O THR A 27 1.941 -10.412 -0.305 1.00 72.44 O ATOM 274 CB THR A 27 3.118 -8.864 -2.624 1.00 34.40 C ATOM 275 OG1 THR A 27 3.424 -7.769 -1.754 1.00 22.54 O ATOM 276 CG2 THR A 27 3.358 -8.453 -4.069 1.00 24.43 C ATOM 0 H THR A 27 1.099 -7.409 -3.104 1.00 60.10 H new ATOM 0 HA THR A 27 1.496 -10.256 -2.932 1.00 24.21 H new ATOM 0 HB THR A 27 3.769 -9.706 -2.389 1.00 34.40 H new ATOM 0 HG1 THR A 27 4.354 -7.493 -1.890 1.00 22.54 H new ATOM 0 HG21 THR A 27 4.396 -8.143 -4.191 1.00 24.43 H new ATOM 0 HG22 THR A 27 3.152 -9.298 -4.727 1.00 24.43 H new ATOM 0 HG23 THR A 27 2.699 -7.624 -4.326 1.00 24.43 H new ATOM 284 N GLU A 28 0.576 -8.624 -0.357 1.00 51.13 N ATOM 285 CA GLU A 28 0.250 -8.695 1.062 1.00 13.22 C ATOM 286 C GLU A 28 -0.910 -9.656 1.307 1.00 51.15 C ATOM 287 O GLU A 28 -0.915 -10.406 2.283 1.00 33.31 O ATOM 288 CB GLU A 28 -0.104 -7.305 1.597 1.00 24.40 C ATOM 289 CG GLU A 28 0.004 -7.190 3.108 1.00 2.52 C ATOM 290 CD GLU A 28 1.398 -7.501 3.619 1.00 15.43 C ATOM 291 OE1 GLU A 28 2.311 -6.681 3.390 1.00 11.32 O ATOM 292 OE2 GLU A 28 1.574 -8.565 4.249 1.00 11.30 O ATOM 0 H GLU A 28 0.121 -7.860 -0.857 1.00 51.13 H new ATOM 0 HA GLU A 28 1.127 -9.068 1.591 1.00 13.22 H new ATOM 0 HB2 GLU A 28 0.555 -6.569 1.137 1.00 24.40 H new ATOM 0 HB3 GLU A 28 -1.121 -7.056 1.294 1.00 24.40 H new ATOM 0 HG2 GLU A 28 -0.274 -6.181 3.413 1.00 2.52 H new ATOM 0 HG3 GLU A 28 -0.709 -7.871 3.572 1.00 2.52 H new ATOM 299 N THR A 29 -1.893 -9.627 0.412 1.00 33.31 N ATOM 300 CA THR A 29 -3.059 -10.493 0.530 1.00 35.52 C ATOM 301 C THR A 29 -3.024 -11.608 -0.509 1.00 70.11 C ATOM 302 O THR A 29 -3.901 -12.472 -0.539 1.00 2.13 O ATOM 303 CB THR A 29 -4.369 -9.698 0.369 1.00 63.01 C ATOM 304 OG1 THR A 29 -4.468 -9.183 -0.964 1.00 30.14 O ATOM 305 CG2 THR A 29 -4.432 -8.552 1.367 1.00 41.20 C ATOM 0 H THR A 29 -1.904 -9.013 -0.402 1.00 33.31 H new ATOM 0 HA THR A 29 -3.028 -10.929 1.528 1.00 35.52 H new ATOM 0 HB THR A 29 -5.204 -10.372 0.561 1.00 63.01 H new ATOM 0 HG1 THR A 29 -3.954 -8.351 -1.032 1.00 30.14 H new ATOM 0 HG21 THR A 29 -5.365 -8.005 1.234 1.00 41.20 H new ATOM 0 HG22 THR A 29 -4.385 -8.949 2.381 1.00 41.20 H new ATOM 0 HG23 THR A 29 -3.591 -7.879 1.202 1.00 41.20 H new ATOM 313 N LYS A 30 -2.005 -11.584 -1.361 1.00 63.10 N ATOM 314 CA LYS A 30 -1.853 -12.594 -2.402 1.00 2.21 C ATOM 315 C LYS A 30 -3.103 -12.669 -3.273 1.00 64.41 C ATOM 316 O LYS A 30 -3.502 -13.749 -3.708 1.00 20.23 O ATOM 317 CB LYS A 30 -1.571 -13.962 -1.777 1.00 4.13 C ATOM 318 CG LYS A 30 -0.332 -13.985 -0.897 1.00 55.12 C ATOM 319 CD LYS A 30 0.930 -14.194 -1.717 1.00 32.53 C ATOM 320 CE LYS A 30 1.094 -15.650 -2.125 1.00 71.42 C ATOM 321 NZ LYS A 30 1.383 -16.525 -0.956 1.00 21.44 N ATOM 0 H LYS A 30 -1.271 -10.875 -1.351 1.00 63.10 H new ATOM 0 HA LYS A 30 -1.010 -12.308 -3.031 1.00 2.21 H new ATOM 0 HB2 LYS A 30 -2.433 -14.266 -1.184 1.00 4.13 H new ATOM 0 HB3 LYS A 30 -1.455 -14.699 -2.572 1.00 4.13 H new ATOM 0 HG2 LYS A 30 -0.258 -13.047 -0.346 1.00 55.12 H new ATOM 0 HG3 LYS A 30 -0.424 -14.782 -0.159 1.00 55.12 H new ATOM 0 HD2 LYS A 30 0.894 -13.567 -2.608 1.00 32.53 H new ATOM 0 HD3 LYS A 30 1.798 -13.877 -1.139 1.00 32.53 H new ATOM 0 HE2 LYS A 30 0.185 -15.993 -2.619 1.00 71.42 H new ATOM 0 HE3 LYS A 30 1.903 -15.735 -2.851 1.00 71.42 H new ATOM 0 HZ1 LYS A 30 1.799 -17.419 -1.286 1.00 21.44 H new ATOM 0 HZ2 LYS A 30 2.052 -16.046 -0.321 1.00 21.44 H new ATOM 0 HZ3 LYS A 30 0.500 -16.722 -0.443 1.00 21.44 H new ATOM 335 N GLN A 31 -3.714 -11.516 -3.525 1.00 24.23 N ATOM 336 CA GLN A 31 -4.917 -11.453 -4.345 1.00 75.20 C ATOM 337 C GLN A 31 -4.645 -10.723 -5.656 1.00 72.10 C ATOM 338 O GLN A 31 -3.599 -10.097 -5.823 1.00 42.24 O ATOM 339 CB GLN A 31 -6.044 -10.754 -3.582 1.00 42.43 C ATOM 340 CG GLN A 31 -6.513 -11.517 -2.355 1.00 31.54 C ATOM 341 CD GLN A 31 -8.012 -11.428 -2.150 1.00 35.35 C ATOM 342 OE1 GLN A 31 -8.585 -10.338 -2.136 1.00 20.25 O ATOM 343 NE2 GLN A 31 -8.658 -12.578 -1.989 1.00 43.32 N ATOM 0 H GLN A 31 -3.395 -10.613 -3.173 1.00 24.23 H new ATOM 0 HA GLN A 31 -5.223 -12.474 -4.576 1.00 75.20 H new ATOM 0 HB2 GLN A 31 -5.705 -9.764 -3.276 1.00 42.43 H new ATOM 0 HB3 GLN A 31 -6.890 -10.608 -4.254 1.00 42.43 H new ATOM 0 HG2 GLN A 31 -6.225 -12.564 -2.451 1.00 31.54 H new ATOM 0 HG3 GLN A 31 -6.006 -11.126 -1.473 1.00 31.54 H new ATOM 0 HE21 GLN A 31 -8.144 -13.459 -2.008 1.00 43.32 H new ATOM 0 HE22 GLN A 31 -9.668 -12.580 -1.847 1.00 43.32 H new ATOM 352 N SER A 32 -5.594 -10.808 -6.583 1.00 62.43 N ATOM 353 CA SER A 32 -5.454 -10.159 -7.881 1.00 73.25 C ATOM 354 C SER A 32 -6.771 -9.520 -8.313 1.00 45.23 C ATOM 355 O SER A 32 -7.850 -9.971 -7.928 1.00 40.34 O ATOM 356 CB SER A 32 -4.996 -11.170 -8.934 1.00 63.13 C ATOM 357 OG SER A 32 -6.101 -11.710 -9.638 1.00 43.03 O ATOM 0 H SER A 32 -6.468 -11.320 -6.459 1.00 62.43 H new ATOM 0 HA SER A 32 -4.702 -9.375 -7.789 1.00 73.25 H new ATOM 0 HB2 SER A 32 -4.315 -10.687 -9.635 1.00 63.13 H new ATOM 0 HB3 SER A 32 -4.439 -11.974 -8.453 1.00 63.13 H new ATOM 0 HG SER A 32 -5.781 -12.352 -10.306 1.00 43.03 H new ATOM 363 N THR A 33 -6.673 -8.465 -9.117 1.00 13.25 N ATOM 364 CA THR A 33 -7.854 -7.761 -9.601 1.00 33.43 C ATOM 365 C THR A 33 -7.579 -7.078 -10.935 1.00 3.20 C ATOM 366 O THR A 33 -6.436 -7.020 -11.389 1.00 61.41 O ATOM 367 CB THR A 33 -8.335 -6.707 -8.586 1.00 53.22 C ATOM 368 OG1 THR A 33 -9.596 -6.168 -9.000 1.00 43.22 O ATOM 369 CG2 THR A 33 -7.318 -5.584 -8.450 1.00 12.15 C ATOM 0 H THR A 33 -5.788 -8.080 -9.446 1.00 13.25 H new ATOM 0 HA THR A 33 -8.635 -8.509 -9.734 1.00 33.43 H new ATOM 0 HB THR A 33 -8.449 -7.193 -7.617 1.00 53.22 H new ATOM 0 HG1 THR A 33 -9.896 -5.500 -8.349 1.00 43.22 H new ATOM 0 HG21 THR A 33 -7.679 -4.852 -7.728 1.00 12.15 H new ATOM 0 HG22 THR A 33 -6.368 -5.993 -8.107 1.00 12.15 H new ATOM 0 HG23 THR A 33 -7.177 -5.101 -9.417 1.00 12.15 H new ATOM 377 N TRP A 34 -8.631 -6.561 -11.558 1.00 14.43 N ATOM 378 CA TRP A 34 -8.502 -5.880 -12.841 1.00 44.40 C ATOM 379 C TRP A 34 -8.511 -4.366 -12.658 1.00 34.05 C ATOM 380 O TRP A 34 -8.071 -3.623 -13.534 1.00 61.52 O ATOM 381 CB TRP A 34 -9.633 -6.299 -13.781 1.00 30.11 C ATOM 382 CG TRP A 34 -9.782 -7.785 -13.904 1.00 74.35 C ATOM 383 CD1 TRP A 34 -10.799 -8.551 -13.409 1.00 51.21 C ATOM 384 CD2 TRP A 34 -8.885 -8.685 -14.565 1.00 11.25 C ATOM 385 NE1 TRP A 34 -10.588 -9.872 -13.721 1.00 62.23 N ATOM 386 CE2 TRP A 34 -9.421 -9.981 -14.431 1.00 0.44 C ATOM 387 CE3 TRP A 34 -7.683 -8.522 -15.257 1.00 45.43 C ATOM 388 CZ2 TRP A 34 -8.794 -11.104 -14.963 1.00 43.20 C ATOM 389 CZ3 TRP A 34 -7.061 -9.637 -15.785 1.00 31.42 C ATOM 390 CH2 TRP A 34 -7.617 -10.915 -15.636 1.00 54.13 C ATOM 0 H TRP A 34 -9.584 -6.600 -11.196 1.00 14.43 H new ATOM 0 HA TRP A 34 -7.548 -6.168 -13.282 1.00 44.40 H new ATOM 0 HB2 TRP A 34 -10.571 -5.875 -13.421 1.00 30.11 H new ATOM 0 HB3 TRP A 34 -9.450 -5.876 -14.769 1.00 30.11 H new ATOM 0 HD1 TRP A 34 -11.645 -8.173 -12.854 1.00 51.21 H new ATOM 0 HE1 TRP A 34 -11.201 -10.646 -13.466 1.00 62.23 H new ATOM 0 HE3 TRP A 34 -7.247 -7.541 -15.377 1.00 45.43 H new ATOM 0 HZ2 TRP A 34 -9.221 -12.089 -14.849 1.00 43.20 H new ATOM 0 HZ3 TRP A 34 -6.131 -9.522 -16.322 1.00 31.42 H new ATOM 0 HH2 TRP A 34 -7.107 -11.767 -16.060 1.00 54.13 H new ATOM 401 N GLU A 35 -9.016 -3.916 -11.513 1.00 30.01 N ATOM 402 CA GLU A 35 -9.083 -2.490 -11.217 1.00 3.14 C ATOM 403 C GLU A 35 -7.864 -2.044 -10.413 1.00 54.54 C ATOM 404 O GLU A 35 -7.198 -2.855 -9.771 1.00 34.44 O ATOM 405 CB GLU A 35 -10.363 -2.166 -10.444 1.00 31.21 C ATOM 406 CG GLU A 35 -11.635 -2.514 -11.200 1.00 5.40 C ATOM 407 CD GLU A 35 -12.887 -2.064 -10.473 1.00 21.12 C ATOM 408 OE1 GLU A 35 -12.841 -1.941 -9.231 1.00 41.02 O ATOM 409 OE2 GLU A 35 -13.913 -1.835 -11.147 1.00 34.24 O ATOM 0 H GLU A 35 -9.384 -4.518 -10.776 1.00 30.01 H new ATOM 0 HA GLU A 35 -9.092 -1.949 -12.163 1.00 3.14 H new ATOM 0 HB2 GLU A 35 -10.353 -2.707 -9.498 1.00 31.21 H new ATOM 0 HB3 GLU A 35 -10.373 -1.103 -10.203 1.00 31.21 H new ATOM 0 HG2 GLU A 35 -11.606 -2.050 -12.186 1.00 5.40 H new ATOM 0 HG3 GLU A 35 -11.677 -3.592 -11.356 1.00 5.40 H new ATOM 416 N LYS A 36 -7.578 -0.747 -10.455 1.00 52.34 N ATOM 417 CA LYS A 36 -6.441 -0.190 -9.732 1.00 52.21 C ATOM 418 C LYS A 36 -6.684 -0.226 -8.227 1.00 4.34 C ATOM 419 O LYS A 36 -7.822 -0.226 -7.757 1.00 5.34 O ATOM 420 CB LYS A 36 -6.179 1.249 -10.183 1.00 22.10 C ATOM 421 CG LYS A 36 -7.390 2.157 -10.055 1.00 62.23 C ATOM 422 CD LYS A 36 -7.499 3.110 -11.234 1.00 30.32 C ATOM 423 CE LYS A 36 -8.228 2.468 -12.404 1.00 34.30 C ATOM 424 NZ LYS A 36 -8.541 3.456 -13.473 1.00 3.52 N ATOM 0 H LYS A 36 -8.119 -0.062 -10.983 1.00 52.34 H new ATOM 0 HA LYS A 36 -5.565 -0.799 -9.956 1.00 52.21 H new ATOM 0 HB2 LYS A 36 -5.361 1.663 -9.593 1.00 22.10 H new ATOM 0 HB3 LYS A 36 -5.850 1.241 -11.222 1.00 22.10 H new ATOM 0 HG2 LYS A 36 -8.294 1.552 -9.990 1.00 62.23 H new ATOM 0 HG3 LYS A 36 -7.321 2.728 -9.129 1.00 62.23 H new ATOM 0 HD2 LYS A 36 -8.027 4.013 -10.926 1.00 30.32 H new ATOM 0 HD3 LYS A 36 -6.501 3.416 -11.549 1.00 30.32 H new ATOM 0 HE2 LYS A 36 -7.615 1.667 -12.818 1.00 34.30 H new ATOM 0 HE3 LYS A 36 -9.152 2.012 -12.050 1.00 34.30 H new ATOM 0 HZ1 LYS A 36 -9.038 2.979 -14.252 1.00 3.52 H new ATOM 0 HZ2 LYS A 36 -9.147 4.207 -13.085 1.00 3.52 H new ATOM 0 HZ3 LYS A 36 -7.658 3.873 -13.830 1.00 3.52 H new ATOM 438 N PRO A 37 -5.590 -0.256 -7.451 1.00 2.42 N ATOM 439 CA PRO A 37 -5.658 -0.290 -5.987 1.00 34.11 C ATOM 440 C PRO A 37 -6.159 1.025 -5.399 1.00 31.21 C ATOM 441 O PRO A 37 -6.605 1.073 -4.252 1.00 50.14 O ATOM 442 CB PRO A 37 -4.208 -0.544 -5.570 1.00 23.23 C ATOM 443 CG PRO A 37 -3.391 -0.019 -6.699 1.00 50.44 C ATOM 444 CD PRO A 37 -4.202 -0.258 -7.943 1.00 1.41 C ATOM 0 HA PRO A 37 -6.357 -1.046 -5.629 1.00 34.11 H new ATOM 0 HB2 PRO A 37 -3.969 -0.033 -4.637 1.00 23.23 H new ATOM 0 HB3 PRO A 37 -4.023 -1.606 -5.408 1.00 23.23 H new ATOM 0 HG2 PRO A 37 -3.181 1.042 -6.568 1.00 50.44 H new ATOM 0 HG3 PRO A 37 -2.430 -0.530 -6.756 1.00 50.44 H new ATOM 0 HD2 PRO A 37 -4.038 0.523 -8.686 1.00 1.41 H new ATOM 0 HD3 PRO A 37 -3.944 -1.206 -8.415 1.00 1.41 H new