USER MOD reduce.3.24.130724 H: found=0, std=0, add=159, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 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 ASN : amide:sc= 0.18 K(o=0.18,f=-4.6!) USER MOD Single : A 1 ASN N :NH3+ -168:sc= 0.312 (180deg=0.156) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -4.35! C(o=-4.4!,f=-5.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.113 K(o=-0.11,f=-0.68) USER MOD Single : A 23 SER OG : rot 180:sc= -0.471 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 15.844 2.261 6.357 1.00 6.14 N ATOM 2 CA ASN A 1 14.805 1.204 6.435 1.00 6.04 C ATOM 3 C ASN A 1 13.506 1.661 5.776 1.00 5.09 C ATOM 4 O ASN A 1 12.585 0.865 5.584 1.00 5.01 O ATOM 5 CB ASN A 1 14.531 0.819 7.895 1.00 6.91 C ATOM 6 CG ASN A 1 13.914 1.949 8.701 1.00 7.70 C ATOM 7 OD1 ASN A 1 14.168 3.126 8.443 1.00 7.89 O ATOM 8 ND2 ASN A 1 13.098 1.597 9.681 1.00 8.43 N ATOM 0 H1 ASN A 1 16.766 1.861 6.624 1.00 6.14 H new ATOM 0 H2 ASN A 1 15.894 2.628 5.385 1.00 6.14 H new ATOM 0 H3 ASN A 1 15.601 3.035 7.008 1.00 6.14 H new ATOM 0 HA ASN A 1 15.182 0.333 5.900 1.00 6.04 H new ATOM 0 HB2 ASN A 1 13.864 -0.043 7.919 1.00 6.91 H new ATOM 0 HB3 ASN A 1 15.465 0.512 8.366 1.00 6.91 H new ATOM 0 HD21 ASN A 1 12.653 2.312 10.256 1.00 8.43 H new ATOM 0 HD22 ASN A 1 12.914 0.610 9.862 1.00 8.43 H new ATOM 17 N ARG A 2 13.434 2.939 5.419 1.00 4.78 N ATOM 18 CA ARG A 2 12.231 3.497 4.819 1.00 4.32 C ATOM 19 C ARG A 2 12.202 3.229 3.313 1.00 3.68 C ATOM 20 O ARG A 2 12.330 4.141 2.495 1.00 4.20 O ATOM 21 CB ARG A 2 12.147 5.002 5.097 1.00 5.24 C ATOM 22 CG ARG A 2 10.855 5.641 4.610 1.00 5.95 C ATOM 23 CD ARG A 2 10.881 7.151 4.770 1.00 6.77 C ATOM 24 NE ARG A 2 9.650 7.770 4.280 1.00 7.34 N ATOM 25 CZ ARG A 2 9.496 9.079 4.098 1.00 8.21 C ATOM 26 NH1 ARG A 2 10.490 9.914 4.377 1.00 8.61 N ATOM 27 NH2 ARG A 2 8.352 9.553 3.623 1.00 8.92 N ATOM 0 H ARG A 2 14.196 3.607 5.536 1.00 4.78 H new ATOM 0 HA ARG A 2 11.365 3.010 5.268 1.00 4.32 H new ATOM 0 HB2 ARG A 2 12.244 5.171 6.169 1.00 5.24 H new ATOM 0 HB3 ARG A 2 12.991 5.499 4.619 1.00 5.24 H new ATOM 0 HG2 ARG A 2 10.697 5.389 3.561 1.00 5.95 H new ATOM 0 HG3 ARG A 2 10.013 5.230 5.167 1.00 5.95 H new ATOM 0 HD2 ARG A 2 11.021 7.403 5.821 1.00 6.77 H new ATOM 0 HD3 ARG A 2 11.734 7.559 4.228 1.00 6.77 H new ATOM 0 HE ARG A 2 8.861 7.161 4.064 1.00 7.34 H new ATOM 0 HH11 ARG A 2 11.375 9.553 4.732 1.00 8.61 H new ATOM 0 HH12 ARG A 2 10.368 10.917 4.236 1.00 8.61 H new ATOM 0 HH21 ARG A 2 7.590 8.914 3.397 1.00 8.92 H new ATOM 0 HH22 ARG A 2 8.234 10.557 3.484 1.00 8.92 H new ATOM 41 N SER A 3 12.065 1.963 2.956 1.00 3.06 N ATOM 42 CA SER A 3 11.909 1.574 1.563 1.00 3.02 C ATOM 43 C SER A 3 10.940 0.408 1.464 1.00 2.53 C ATOM 44 O SER A 3 10.837 -0.257 0.432 1.00 3.02 O ATOM 45 CB SER A 3 13.262 1.203 0.945 1.00 3.96 C ATOM 46 OG SER A 3 14.186 2.275 1.054 1.00 4.67 O ATOM 0 H SER A 3 12.059 1.184 3.614 1.00 3.06 H new ATOM 0 HA SER A 3 11.508 2.420 1.005 1.00 3.02 H new ATOM 0 HB2 SER A 3 13.663 0.321 1.444 1.00 3.96 H new ATOM 0 HB3 SER A 3 13.126 0.941 -0.104 1.00 3.96 H new ATOM 0 HG SER A 3 15.041 2.012 0.654 1.00 4.67 H new ATOM 52 N GLY A 4 10.207 0.184 2.547 1.00 2.15 N ATOM 53 CA GLY A 4 9.305 -0.948 2.610 1.00 2.20 C ATOM 54 C GLY A 4 7.866 -0.559 2.365 1.00 1.53 C ATOM 55 O GLY A 4 6.948 -1.271 2.773 1.00 1.82 O ATOM 0 H GLY A 4 10.222 0.767 3.384 1.00 2.15 H new ATOM 0 HA2 GLY A 4 9.608 -1.690 1.871 1.00 2.20 H new ATOM 0 HA3 GLY A 4 9.388 -1.420 3.589 1.00 2.20 H new ATOM 59 N ASP A 5 7.661 0.564 1.693 1.00 1.01 N ATOM 60 CA ASP A 5 6.316 1.002 1.353 1.00 0.73 C ATOM 61 C ASP A 5 5.836 0.275 0.104 1.00 0.54 C ATOM 62 O ASP A 5 5.669 0.857 -0.967 1.00 0.50 O ATOM 63 CB ASP A 5 6.261 2.530 1.170 1.00 1.20 C ATOM 64 CG ASP A 5 7.250 3.065 0.144 1.00 2.13 C ATOM 65 OD1 ASP A 5 8.462 2.773 0.263 1.00 2.58 O ATOM 66 OD2 ASP A 5 6.825 3.810 -0.766 1.00 2.88 O ATOM 0 H ASP A 5 8.404 1.185 1.374 1.00 1.01 H new ATOM 0 HA ASP A 5 5.647 0.752 2.176 1.00 0.73 H new ATOM 0 HB2 ASP A 5 5.252 2.814 0.870 1.00 1.20 H new ATOM 0 HB3 ASP A 5 6.455 3.008 2.130 1.00 1.20 H new ATOM 71 N THR A 6 5.613 -1.013 0.271 1.00 0.63 N ATOM 72 CA THR A 6 5.109 -1.866 -0.781 1.00 0.55 C ATOM 73 C THR A 6 3.888 -2.615 -0.288 1.00 0.47 C ATOM 74 O THR A 6 3.872 -3.122 0.837 1.00 0.65 O ATOM 75 CB THR A 6 6.181 -2.867 -1.245 1.00 0.73 C ATOM 76 OG1 THR A 6 6.909 -3.369 -0.114 1.00 1.17 O ATOM 77 CG2 THR A 6 7.138 -2.216 -2.225 1.00 1.26 C ATOM 0 H THR A 6 5.779 -1.500 1.152 1.00 0.63 H new ATOM 0 HA THR A 6 4.838 -1.239 -1.631 1.00 0.55 H new ATOM 0 HB THR A 6 5.681 -3.695 -1.747 1.00 0.73 H new ATOM 0 HG1 THR A 6 7.588 -4.007 -0.419 1.00 1.17 H new ATOM 0 HG21 THR A 6 7.887 -2.943 -2.539 1.00 1.26 H new ATOM 0 HG22 THR A 6 6.584 -1.866 -3.096 1.00 1.26 H new ATOM 0 HG23 THR A 6 7.631 -1.371 -1.745 1.00 1.26 H new ATOM 85 N CYS A 7 2.869 -2.680 -1.115 1.00 0.27 N ATOM 86 CA CYS A 7 1.610 -3.238 -0.692 1.00 0.20 C ATOM 87 C CYS A 7 1.298 -4.513 -1.463 1.00 0.16 C ATOM 88 O CYS A 7 0.751 -4.472 -2.563 1.00 0.18 O ATOM 89 CB CYS A 7 0.521 -2.201 -0.916 1.00 0.19 C ATOM 90 SG CYS A 7 -0.748 -2.184 0.355 1.00 0.25 S ATOM 0 H CYS A 7 2.890 -2.354 -2.081 1.00 0.27 H new ATOM 0 HA CYS A 7 1.663 -3.497 0.366 1.00 0.20 H new ATOM 0 HB2 CYS A 7 0.980 -1.214 -0.969 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.051 -2.387 -1.882 1.00 0.19 H new ATOM 95 N PHE A 8 1.613 -5.647 -0.857 1.00 0.17 N ATOM 96 CA PHE A 8 1.380 -6.945 -1.478 1.00 0.19 C ATOM 97 C PHE A 8 -0.080 -7.368 -1.349 1.00 0.20 C ATOM 98 O PHE A 8 -0.472 -8.434 -1.819 1.00 0.32 O ATOM 99 CB PHE A 8 2.300 -7.995 -0.850 1.00 0.23 C ATOM 100 CG PHE A 8 2.314 -7.973 0.656 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.262 -8.509 1.385 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.380 -7.412 1.344 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.275 -8.486 2.766 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.396 -7.386 2.725 1.00 0.45 C ATOM 105 CZ PHE A 8 2.343 -7.924 3.436 1.00 0.47 C ATOM 0 H PHE A 8 2.034 -5.696 0.071 1.00 0.17 H new ATOM 0 HA PHE A 8 1.606 -6.861 -2.541 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.989 -8.984 -1.186 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.315 -7.839 -1.215 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.423 -8.949 0.866 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.208 -6.990 0.793 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.450 -8.907 3.321 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.232 -6.945 3.248 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.354 -7.905 4.516 1.00 0.47 H new ATOM 115 N ARG A 9 -0.881 -6.529 -0.710 1.00 0.18 N ATOM 116 CA ARG A 9 -2.293 -6.825 -0.523 1.00 0.23 C ATOM 117 C ARG A 9 -3.111 -6.371 -1.724 1.00 0.32 C ATOM 118 O ARG A 9 -3.989 -7.094 -2.190 1.00 0.83 O ATOM 119 CB ARG A 9 -2.817 -6.171 0.755 1.00 0.33 C ATOM 120 CG ARG A 9 -2.354 -6.869 2.026 1.00 0.58 C ATOM 121 CD ARG A 9 -3.013 -8.229 2.187 1.00 1.27 C ATOM 122 NE ARG A 9 -4.465 -8.119 2.337 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.326 -9.052 1.933 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.886 -10.153 1.329 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.630 -8.881 2.128 1.00 3.24 N ATOM 0 H ARG A 9 -0.578 -5.640 -0.313 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.398 -7.906 -0.429 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.492 -5.131 0.782 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.907 -6.164 0.730 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.271 -6.989 2.002 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.587 -6.246 2.890 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.784 -8.848 1.320 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.595 -8.734 3.058 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.840 -7.278 2.777 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.887 -10.285 1.174 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -5.548 -10.865 1.021 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -6.971 -8.036 2.587 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.290 -9.595 1.819 1.00 3.24 H new ATOM 139 N CYS A 10 -2.818 -5.180 -2.229 1.00 0.20 N ATOM 140 CA CYS A 10 -3.533 -4.660 -3.386 1.00 0.17 C ATOM 141 C CYS A 10 -2.664 -4.745 -4.637 1.00 0.16 C ATOM 142 O CYS A 10 -3.169 -4.760 -5.759 1.00 0.23 O ATOM 143 CB CYS A 10 -3.978 -3.216 -3.136 1.00 0.21 C ATOM 144 SG CYS A 10 -2.622 -2.065 -2.806 1.00 0.16 S ATOM 0 H CYS A 10 -2.097 -4.561 -1.859 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.421 -5.271 -3.545 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.534 -2.864 -4.005 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.665 -3.201 -2.290 1.00 0.21 H new ATOM 149 N GLY A 11 -1.355 -4.820 -4.433 1.00 0.14 N ATOM 150 CA GLY A 11 -0.431 -4.865 -5.546 1.00 0.19 C ATOM 151 C GLY A 11 0.222 -3.522 -5.809 1.00 0.19 C ATOM 152 O GLY A 11 1.160 -3.426 -6.599 1.00 0.25 O ATOM 0 H GLY A 11 -0.917 -4.850 -3.512 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.341 -5.608 -5.344 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -0.960 -5.190 -6.442 1.00 0.19 H new ATOM 156 N GLY A 12 -0.263 -2.488 -5.134 1.00 0.16 N ATOM 157 CA GLY A 12 0.260 -1.155 -5.344 1.00 0.17 C ATOM 158 C GLY A 12 1.498 -0.885 -4.517 1.00 0.16 C ATOM 159 O GLY A 12 1.957 -1.752 -3.767 1.00 0.38 O ATOM 0 H GLY A 12 -1.011 -2.551 -4.443 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.495 -1.022 -6.400 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.508 -0.423 -5.094 1.00 0.17 H new ATOM 163 N MET A 13 2.038 0.314 -4.650 1.00 0.18 N ATOM 164 CA MET A 13 3.199 0.722 -3.880 1.00 0.20 C ATOM 165 C MET A 13 2.992 2.131 -3.347 1.00 0.22 C ATOM 166 O MET A 13 2.307 2.943 -3.969 1.00 0.42 O ATOM 167 CB MET A 13 4.476 0.651 -4.729 1.00 0.32 C ATOM 168 CG MET A 13 4.618 1.763 -5.761 1.00 1.26 C ATOM 169 SD MET A 13 6.192 1.695 -6.639 1.00 1.77 S ATOM 170 CE MET A 13 6.049 3.134 -7.693 1.00 2.87 C ATOM 0 H MET A 13 1.687 1.027 -5.290 1.00 0.18 H new ATOM 0 HA MET A 13 3.318 0.036 -3.041 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.340 0.678 -4.064 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.500 -0.309 -5.244 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.802 1.693 -6.480 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.524 2.729 -5.265 1.00 1.26 H new ATOM 0 HE1 MET A 13 6.948 3.230 -8.301 1.00 2.87 H new ATOM 0 HE2 MET A 13 5.181 3.024 -8.343 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.930 4.026 -7.077 1.00 2.87 H new ATOM 180 N GLY A 14 3.564 2.411 -2.193 1.00 0.17 N ATOM 181 CA GLY A 14 3.407 3.717 -1.592 1.00 0.21 C ATOM 182 C GLY A 14 2.751 3.640 -0.235 1.00 0.19 C ATOM 183 O GLY A 14 2.996 4.480 0.630 1.00 0.34 O ATOM 0 H GLY A 14 4.136 1.758 -1.658 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.384 4.192 -1.496 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.809 4.349 -2.249 1.00 0.21 H new ATOM 187 N HIS A 15 1.916 2.627 -0.037 1.00 0.14 N ATOM 188 CA HIS A 15 1.241 2.454 1.239 1.00 0.16 C ATOM 189 C HIS A 15 1.447 1.048 1.778 1.00 0.20 C ATOM 190 O HIS A 15 1.907 0.157 1.062 1.00 0.22 O ATOM 191 CB HIS A 15 -0.255 2.799 1.146 1.00 0.15 C ATOM 192 CG HIS A 15 -1.121 1.882 0.321 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.002 1.695 -1.039 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.220 1.186 0.699 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.023 0.908 -1.434 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.795 0.574 -0.415 1.00 0.14 N ATOM 0 H HIS A 15 1.693 1.920 -0.738 1.00 0.14 H new ATOM 0 HA HIS A 15 1.690 3.155 1.942 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.659 2.826 2.158 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.345 3.806 0.739 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.273 2.082 -1.639 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.594 1.116 1.710 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.189 0.591 -2.453 1.00 0.14 H new ATOM 204 N TRP A 16 1.115 0.875 3.047 1.00 0.27 N ATOM 205 CA TRP A 16 1.344 -0.381 3.741 1.00 0.36 C ATOM 206 C TRP A 16 0.221 -1.374 3.486 1.00 0.25 C ATOM 207 O TRP A 16 -0.924 -0.983 3.243 1.00 0.21 O ATOM 208 CB TRP A 16 1.513 -0.144 5.243 1.00 0.54 C ATOM 209 CG TRP A 16 2.865 0.403 5.604 1.00 1.00 C ATOM 210 CD1 TRP A 16 3.196 1.709 5.845 1.00 1.48 C ATOM 211 CD2 TRP A 16 4.078 -0.351 5.758 1.00 1.43 C ATOM 212 NE1 TRP A 16 4.533 1.811 6.134 1.00 1.93 N ATOM 213 CE2 TRP A 16 5.096 0.562 6.090 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.403 -1.711 5.648 1.00 1.77 C ATOM 215 CZ2 TRP A 16 6.413 0.161 6.312 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.709 -2.103 5.870 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.699 -1.171 6.198 1.00 2.56 C ATOM 0 H TRP A 16 0.681 1.597 3.622 1.00 0.27 H new ATOM 0 HA TRP A 16 2.265 -0.810 3.347 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.744 0.549 5.584 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.354 -1.083 5.773 1.00 0.54 H new ATOM 0 HD1 TRP A 16 2.505 2.538 5.812 1.00 1.48 H new ATOM 0 HE1 TRP A 16 5.028 2.677 6.347 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.646 -2.438 5.394 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 7.180 0.878 6.565 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.970 -3.148 5.789 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.711 -1.511 6.365 1.00 2.56 H new ATOM 228 N ALA A 17 0.572 -2.653 3.561 1.00 0.32 N ATOM 229 CA ALA A 17 -0.314 -3.756 3.201 1.00 0.43 C ATOM 230 C ALA A 17 -1.732 -3.608 3.756 1.00 0.43 C ATOM 231 O ALA A 17 -2.706 -3.674 3.006 1.00 0.59 O ATOM 232 CB ALA A 17 0.298 -5.063 3.673 1.00 0.56 C ATOM 0 H ALA A 17 1.492 -2.958 3.878 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.412 -3.746 2.115 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.360 -5.890 3.406 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.268 -5.203 3.197 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.426 -5.035 4.755 1.00 0.56 H new ATOM 238 N SER A 18 -1.852 -3.400 5.058 1.00 0.41 N ATOM 239 CA SER A 18 -3.161 -3.385 5.702 1.00 0.54 C ATOM 240 C SER A 18 -3.780 -1.985 5.709 1.00 0.47 C ATOM 241 O SER A 18 -4.717 -1.724 6.460 1.00 0.59 O ATOM 242 CB SER A 18 -3.036 -3.906 7.136 1.00 0.72 C ATOM 243 OG SER A 18 -2.287 -5.112 7.177 1.00 1.47 O ATOM 0 H SER A 18 -1.066 -3.240 5.688 1.00 0.41 H new ATOM 0 HA SER A 18 -3.822 -4.034 5.127 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.554 -3.153 7.759 1.00 0.72 H new ATOM 0 HB3 SER A 18 -4.029 -4.076 7.552 1.00 0.72 H new ATOM 0 HG SER A 18 -2.220 -5.424 8.104 1.00 1.47 H new ATOM 249 N GLN A 19 -3.274 -1.088 4.866 1.00 0.35 N ATOM 250 CA GLN A 19 -3.742 0.295 4.870 1.00 0.32 C ATOM 251 C GLN A 19 -4.277 0.721 3.510 1.00 0.25 C ATOM 252 O GLN A 19 -4.265 1.911 3.181 1.00 0.29 O ATOM 253 CB GLN A 19 -2.616 1.235 5.296 1.00 0.38 C ATOM 254 CG GLN A 19 -2.076 0.935 6.682 1.00 0.53 C ATOM 255 CD GLN A 19 -3.143 1.038 7.754 1.00 1.46 C ATOM 256 OE1 GLN A 19 -4.079 1.830 7.648 1.00 2.15 O ATOM 257 NE2 GLN A 19 -3.016 0.226 8.788 1.00 2.28 N ATOM 0 H GLN A 19 -2.548 -1.291 4.179 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.561 0.355 5.586 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -1.802 1.167 4.574 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -2.980 2.262 5.270 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.649 -0.068 6.693 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.267 1.628 6.911 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -2.225 -0.416 8.838 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -3.709 0.241 9.536 1.00 2.28 H new ATOM 266 N CYS A 20 -4.741 -0.246 2.728 1.00 0.28 N ATOM 267 CA CYS A 20 -5.337 0.041 1.431 1.00 0.34 C ATOM 268 C CYS A 20 -6.539 0.976 1.598 1.00 0.49 C ATOM 269 O CYS A 20 -7.485 0.649 2.318 1.00 0.56 O ATOM 270 CB CYS A 20 -5.776 -1.263 0.765 1.00 0.49 C ATOM 271 SG CYS A 20 -4.438 -2.446 0.481 1.00 0.34 S ATOM 0 H CYS A 20 -4.716 -1.236 2.971 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.596 0.533 0.800 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.536 -1.736 1.387 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.246 -1.028 -0.190 1.00 0.49 H new ATOM 276 N PRO A 21 -6.508 2.157 0.955 1.00 0.63 N ATOM 277 CA PRO A 21 -7.574 3.151 1.093 1.00 0.85 C ATOM 278 C PRO A 21 -8.863 2.729 0.392 1.00 1.02 C ATOM 279 O PRO A 21 -8.833 2.136 -0.688 1.00 1.04 O ATOM 280 CB PRO A 21 -6.985 4.398 0.432 1.00 1.00 C ATOM 281 CG PRO A 21 -5.992 3.880 -0.548 1.00 1.08 C ATOM 282 CD PRO A 21 -5.435 2.616 0.048 1.00 0.68 C ATOM 0 HA PRO A 21 -7.858 3.299 2.135 1.00 0.85 H new ATOM 0 HB2 PRO A 21 -7.758 4.986 -0.063 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -6.512 5.049 1.167 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -6.462 3.682 -1.511 1.00 1.08 H new ATOM 0 HG3 PRO A 21 -5.201 4.609 -0.723 1.00 1.08 H new ATOM 0 HD2 PRO A 21 -5.214 1.874 -0.720 1.00 0.68 H new ATOM 0 HD3 PRO A 21 -4.506 2.802 0.588 1.00 0.68 H new ATOM 290 N GLY A 22 -9.992 3.045 1.012 1.00 1.27 N ATOM 291 CA GLY A 22 -11.281 2.660 0.467 1.00 1.55 C ATOM 292 C GLY A 22 -11.733 3.571 -0.652 1.00 2.15 C ATOM 293 O GLY A 22 -12.759 3.323 -1.289 1.00 2.56 O ATOM 0 H GLY A 22 -10.039 3.565 1.889 1.00 1.27 H new ATOM 0 HA2 GLY A 22 -11.224 1.636 0.097 1.00 1.55 H new ATOM 0 HA3 GLY A 22 -12.026 2.670 1.263 1.00 1.55 H new ATOM 297 N SER A 23 -10.972 4.631 -0.885 1.00 2.74 N ATOM 298 CA SER A 23 -11.252 5.562 -1.963 1.00 3.86 C ATOM 299 C SER A 23 -11.184 4.866 -3.320 1.00 4.38 C ATOM 300 O SER A 23 -12.017 5.105 -4.197 1.00 5.19 O ATOM 301 CB SER A 23 -10.260 6.725 -1.899 1.00 4.76 C ATOM 302 OG SER A 23 -8.951 6.254 -1.616 1.00 5.11 O ATOM 0 H SER A 23 -10.147 4.867 -0.333 1.00 2.74 H new ATOM 0 HA SER A 23 -12.265 5.947 -1.844 1.00 3.86 H new ATOM 0 HB2 SER A 23 -10.261 7.263 -2.847 1.00 4.76 H new ATOM 0 HB3 SER A 23 -10.571 7.433 -1.131 1.00 4.76 H new ATOM 0 HG SER A 23 -8.331 7.012 -1.581 1.00 5.11 H new ATOM 308 N VAL A 24 -10.200 3.994 -3.482 1.00 4.33 N ATOM 309 CA VAL A 24 -10.046 3.244 -4.717 1.00 5.25 C ATOM 310 C VAL A 24 -10.835 1.935 -4.647 1.00 5.66 C ATOM 311 O VAL A 24 -11.171 1.472 -3.556 1.00 5.72 O ATOM 312 CB VAL A 24 -8.560 2.948 -5.015 1.00 5.91 C ATOM 313 CG1 VAL A 24 -7.785 4.244 -5.195 1.00 6.29 C ATOM 314 CG2 VAL A 24 -7.940 2.102 -3.914 1.00 6.29 C ATOM 0 H VAL A 24 -9.496 3.789 -2.773 1.00 4.33 H new ATOM 0 HA VAL A 24 -10.439 3.857 -5.528 1.00 5.25 H new ATOM 0 HB VAL A 24 -8.508 2.381 -5.944 1.00 5.91 H new ATOM 0 HG11 VAL A 24 -6.740 4.017 -5.404 1.00 6.29 H new ATOM 0 HG12 VAL A 24 -8.207 4.808 -6.027 1.00 6.29 H new ATOM 0 HG13 VAL A 24 -7.852 4.837 -4.283 1.00 6.29 H new ATOM 0 HG21 VAL A 24 -6.893 1.909 -4.149 1.00 6.29 H new ATOM 0 HG22 VAL A 24 -8.006 2.634 -2.965 1.00 6.29 H new ATOM 0 HG23 VAL A 24 -8.475 1.156 -3.837 1.00 6.29 H new ATOM 324 N PRO A 25 -11.159 1.332 -5.803 1.00 6.30 N ATOM 325 CA PRO A 25 -11.916 0.081 -5.859 1.00 7.07 C ATOM 326 C PRO A 25 -11.056 -1.127 -5.495 1.00 7.89 C ATOM 327 O PRO A 25 -11.300 -1.736 -4.433 1.00 8.27 O ATOM 328 CB PRO A 25 -12.382 -0.009 -7.322 1.00 7.72 C ATOM 329 CG PRO A 25 -11.974 1.280 -7.963 1.00 7.51 C ATOM 330 CD PRO A 25 -10.828 1.806 -7.151 1.00 6.68 C ATOM 331 OXT PRO A 25 -10.123 -1.452 -6.263 1.00 8.39 O ATOM 0 HA PRO A 25 -12.739 0.075 -5.145 1.00 7.07 H new ATOM 0 HB2 PRO A 25 -11.922 -0.859 -7.827 1.00 7.72 H new ATOM 0 HB3 PRO A 25 -13.461 -0.150 -7.380 1.00 7.72 H new ATOM 0 HG2 PRO A 25 -11.677 1.122 -9.000 1.00 7.51 H new ATOM 0 HG3 PRO A 25 -12.802 1.989 -7.973 1.00 7.51 H new ATOM 0 HD2 PRO A 25 -9.871 1.415 -7.496 1.00 6.68 H new ATOM 0 HD3 PRO A 25 -10.763 2.893 -7.196 1.00 6.68 H new TER 339 PRO A 25 HETATM 340 ZN ZN A 101 -2.680 -1.424 -0.596 1.00 0.19 ZN