USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= 0.28 K(o=0.3,f=-7.4!) USER MOD Set 1.2: A 12 THR OG1 : rot -170:sc= 0.0166 USER MOD Single : A 1 GLY N :NH3+ -111:sc= 0.135 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.112 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -21:sc= 0.166 USER MOD Single : A 29 ASN : amide:sc= -0.348 K(o=-0.35,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.159 -0.409 -0.817 1.00 25.00 N ATOM 2 CA GLY A 1 1.966 -0.089 -1.948 1.00 25.00 C ATOM 3 C GLY A 1 3.422 0.084 -1.535 1.00 25.00 C ATOM 4 O GLY A 1 3.677 0.341 -0.365 1.00 25.00 O ATOM 0 H1 GLY A 1 0.826 -1.391 -0.895 1.00 25.00 H new ATOM 0 H2 GLY A 1 1.721 -0.302 0.052 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.341 0.232 -0.782 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.885 -0.879 -2.694 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.603 0.827 -2.413 1.00 25.00 H new ATOM 10 N CYS A 2 4.374 -0.050 -2.458 1.00 25.00 N ATOM 11 CA CYS A 2 5.806 0.098 -2.163 1.00 25.00 C ATOM 12 C CYS A 2 6.276 1.548 -2.186 1.00 25.00 C ATOM 13 O CYS A 2 5.545 2.387 -2.717 1.00 25.00 O ATOM 14 CB CYS A 2 6.602 -0.685 -3.184 1.00 25.00 C ATOM 15 SG CYS A 2 6.189 -0.293 -4.907 1.00 25.00 S ATOM 0 H CYS A 2 4.177 -0.265 -3.435 1.00 25.00 H new ATOM 0 HA CYS A 2 5.965 -0.280 -1.153 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.663 -0.495 -3.024 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.440 -1.750 -3.016 1.00 25.00 H new ATOM 20 N PRO A 3 7.427 1.876 -1.593 1.00 25.00 N ATOM 21 CA PRO A 3 7.854 3.293 -1.599 1.00 25.00 C ATOM 22 C PRO A 3 8.429 3.783 -2.940 1.00 25.00 C ATOM 23 O PRO A 3 9.622 3.970 -3.094 1.00 25.00 O ATOM 24 CB PRO A 3 8.893 3.353 -0.494 1.00 25.00 C ATOM 25 CG PRO A 3 9.540 2.010 -0.558 1.00 25.00 C ATOM 26 CD PRO A 3 8.382 1.049 -0.839 1.00 25.00 C ATOM 0 HA PRO A 3 7.003 3.956 -1.445 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.612 4.155 -0.661 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.436 3.533 0.479 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.293 1.968 -1.345 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.043 1.765 0.378 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.709 0.185 -1.417 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.943 0.668 0.083 1.00 25.00 H new ATOM 34 N GLN A 4 7.553 3.919 -3.909 1.00 25.00 N ATOM 35 CA GLN A 4 7.866 4.494 -5.201 1.00 25.00 C ATOM 36 C GLN A 4 7.005 5.701 -5.410 1.00 25.00 C ATOM 37 O GLN A 4 7.126 6.401 -6.389 1.00 25.00 O ATOM 38 CB GLN A 4 7.604 3.459 -6.288 1.00 25.00 C ATOM 39 CG GLN A 4 8.729 2.355 -6.407 1.00 25.00 C ATOM 40 CD GLN A 4 9.917 2.785 -7.179 1.00 25.00 C ATOM 41 OE1 GLN A 4 9.853 3.776 -7.921 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.023 2.075 -7.036 1.00 25.00 N ATOM 0 H GLN A 4 6.580 3.627 -3.821 1.00 25.00 H new ATOM 0 HA GLN A 4 8.915 4.788 -5.243 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.650 2.971 -6.089 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.507 3.970 -7.246 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.045 2.064 -5.405 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.305 1.468 -6.877 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.033 1.266 -6.415 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.866 2.336 -7.547 1.00 25.00 H new ATOM 51 N GLY A 5 6.136 5.963 -4.455 1.00 25.00 N ATOM 52 CA GLY A 5 5.276 7.135 -4.546 1.00 25.00 C ATOM 53 C GLY A 5 5.030 7.813 -3.236 1.00 25.00 C ATOM 54 O GLY A 5 3.890 7.928 -2.778 1.00 25.00 O ATOM 0 H GLY A 5 6.004 5.394 -3.619 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.726 7.850 -5.235 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.319 6.838 -4.975 1.00 25.00 H new ATOM 58 N ARG A 6 6.093 8.279 -2.617 1.00 25.00 N ATOM 59 CA ARG A 6 5.982 8.934 -1.330 1.00 25.00 C ATOM 60 C ARG A 6 6.772 10.251 -1.363 1.00 25.00 C ATOM 61 O ARG A 6 7.581 10.453 -2.250 1.00 25.00 O ATOM 62 CB ARG A 6 6.464 7.997 -0.202 1.00 25.00 C ATOM 63 CG ARG A 6 5.643 6.742 -0.054 1.00 25.00 C ATOM 64 CD ARG A 6 6.070 5.866 1.119 1.00 25.00 C ATOM 65 NE ARG A 6 5.368 4.573 1.118 1.00 25.00 N ATOM 66 CZ ARG A 6 5.641 3.557 1.932 1.00 25.00 C ATOM 67 NH1 ARG A 6 6.624 3.621 2.813 1.00 25.00 N ATOM 68 NH2 ARG A 6 4.946 2.450 1.850 1.00 25.00 N ATOM 0 H ARG A 6 7.043 8.217 -2.983 1.00 25.00 H new ATOM 0 HA ARG A 6 4.938 9.167 -1.123 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.501 7.720 -0.392 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.448 8.543 0.741 1.00 25.00 H new ATOM 0 HG2 ARG A 6 4.595 7.016 0.071 1.00 25.00 H new ATOM 0 HG3 ARG A 6 5.713 6.162 -0.974 1.00 25.00 H new ATOM 0 HD2 ARG A 6 7.146 5.696 1.073 1.00 25.00 H new ATOM 0 HD3 ARG A 6 5.869 6.388 2.055 1.00 25.00 H new ATOM 0 HE ARG A 6 4.615 4.446 0.442 1.00 25.00 H new ATOM 0 HH11 ARG A 6 7.194 4.464 2.880 1.00 25.00 H new ATOM 0 HH12 ARG A 6 6.812 2.827 3.426 1.00 25.00 H new ATOM 0 HH21 ARG A 6 4.197 2.368 1.163 1.00 25.00 H new ATOM 0 HH22 ARG A 6 5.154 1.670 2.473 1.00 25.00 H new ATOM 82 N GLY A 7 6.479 11.114 -0.383 1.00 25.00 N ATOM 83 CA GLY A 7 7.082 12.443 -0.330 1.00 25.00 C ATOM 84 C GLY A 7 8.568 12.532 -0.654 1.00 25.00 C ATOM 85 O GLY A 7 8.945 13.419 -1.388 1.00 25.00 O ATOM 0 H GLY A 7 5.831 10.914 0.379 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.543 13.089 -1.023 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.927 12.848 0.670 1.00 25.00 H new ATOM 89 N ASP A 8 9.404 11.677 -0.075 1.00 25.00 N ATOM 90 CA ASP A 8 10.854 11.719 -0.344 1.00 25.00 C ATOM 91 C ASP A 8 11.260 10.502 -1.220 1.00 25.00 C ATOM 92 O ASP A 8 12.443 10.150 -1.308 1.00 25.00 O ATOM 93 CB ASP A 8 11.643 11.781 0.950 1.00 25.00 C ATOM 94 CG ASP A 8 11.567 13.188 1.626 1.00 25.00 C ATOM 95 OD1 ASP A 8 11.990 14.168 1.002 1.00 25.00 O ATOM 96 OD2 ASP A 8 11.089 13.266 2.793 1.00 25.00 O ATOM 0 H ASP A 8 9.115 10.949 0.579 1.00 25.00 H new ATOM 0 HA ASP A 8 11.091 12.627 -0.899 1.00 25.00 H new ATOM 0 HB2 ASP A 8 11.263 11.028 1.641 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.685 11.533 0.749 1.00 25.00 H new ATOM 101 N TRP A 9 10.289 9.899 -1.875 1.00 25.00 N ATOM 102 CA TRP A 9 10.547 8.730 -2.725 1.00 25.00 C ATOM 103 C TRP A 9 9.906 8.999 -4.059 1.00 25.00 C ATOM 104 O TRP A 9 8.797 8.549 -4.337 1.00 25.00 O ATOM 105 CB TRP A 9 9.987 7.421 -2.158 1.00 25.00 C ATOM 106 CG TRP A 9 10.809 6.844 -1.115 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.674 5.805 -1.210 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.876 7.285 0.246 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.293 5.553 -0.013 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.836 6.472 0.899 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.236 8.303 0.978 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.183 6.668 2.264 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.563 8.499 2.330 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.531 7.681 2.962 1.00 25.00 C ATOM 0 H TRP A 9 9.312 10.190 -1.842 1.00 25.00 H new ATOM 0 HA TRP A 9 11.626 8.595 -2.794 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.988 7.604 -1.763 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.882 6.699 -2.968 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.853 5.245 -2.116 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.972 4.814 0.168 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.497 8.931 0.502 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.928 6.051 2.744 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.072 9.280 2.892 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.767 7.846 4.003 1.00 25.00 H new ATOM 125 N ALA A 10 10.624 9.770 -4.858 1.00 25.00 N ATOM 126 CA ALA A 10 10.216 10.039 -6.236 1.00 25.00 C ATOM 127 C ALA A 10 10.390 8.669 -6.982 1.00 25.00 C ATOM 128 O ALA A 10 11.255 7.844 -6.629 1.00 25.00 O ATOM 129 CB ALA A 10 11.147 11.115 -6.849 1.00 25.00 C ATOM 0 H ALA A 10 11.494 10.224 -4.580 1.00 25.00 H new ATOM 0 HA ALA A 10 9.195 10.412 -6.310 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.844 11.316 -7.876 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.078 12.032 -6.264 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.176 10.755 -6.838 1.00 25.00 H new ATOM 135 N PRO A 11 9.547 8.414 -7.988 1.00 25.00 N ATOM 136 CA PRO A 11 9.629 7.085 -8.634 1.00 25.00 C ATOM 137 C PRO A 11 10.797 6.793 -9.514 1.00 25.00 C ATOM 138 O PRO A 11 11.620 7.647 -9.855 1.00 25.00 O ATOM 139 CB PRO A 11 8.325 7.061 -9.432 1.00 25.00 C ATOM 140 CG PRO A 11 7.978 8.467 -9.713 1.00 25.00 C ATOM 141 CD PRO A 11 8.468 9.258 -8.542 1.00 25.00 C ATOM 0 HA PRO A 11 9.769 6.315 -7.876 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.448 6.499 -10.358 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.533 6.572 -8.865 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.447 8.807 -10.636 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.902 8.585 -9.840 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.839 10.237 -8.845 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.676 9.429 -7.812 1.00 25.00 H new ATOM 149 N THR A 12 10.928 5.516 -9.859 1.00 25.00 N ATOM 150 CA THR A 12 11.987 5.063 -10.771 1.00 25.00 C ATOM 151 C THR A 12 11.452 4.917 -12.209 1.00 25.00 C ATOM 152 O THR A 12 10.381 4.279 -12.420 1.00 25.00 O ATOM 153 CB THR A 12 12.516 3.689 -10.295 1.00 25.00 C ATOM 154 OG1 THR A 12 12.971 3.833 -8.951 1.00 25.00 O ATOM 155 CG2 THR A 12 13.722 3.173 -11.120 1.00 25.00 C ATOM 0 H THR A 12 10.316 4.772 -9.524 1.00 25.00 H new ATOM 0 HA THR A 12 12.786 5.805 -10.766 1.00 25.00 H new ATOM 0 HB THR A 12 11.697 2.978 -10.406 1.00 25.00 H new ATOM 0 HG1 THR A 12 13.453 3.024 -8.680 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.041 2.206 -10.732 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.429 3.066 -12.165 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.545 3.884 -11.045 1.00 25.00 H new ATOM 163 N SER A 13 12.116 5.507 -13.182 1.00 25.00 N ATOM 164 CA SER A 13 11.721 5.419 -14.578 1.00 25.00 C ATOM 165 C SER A 13 11.959 3.984 -15.018 1.00 25.00 C ATOM 166 O SER A 13 13.062 3.415 -14.827 1.00 25.00 O ATOM 167 CB SER A 13 12.645 6.318 -15.414 1.00 25.00 C ATOM 168 OG SER A 13 13.931 6.448 -14.766 1.00 25.00 O ATOM 0 H SER A 13 12.954 6.067 -13.027 1.00 25.00 H new ATOM 0 HA SER A 13 10.681 5.720 -14.706 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.772 5.895 -16.411 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.192 7.301 -15.540 1.00 25.00 H new ATOM 0 HG SER A 13 14.513 7.021 -15.307 1.00 25.00 H new ATOM 174 N CYS A 14 10.959 3.418 -15.659 1.00 25.00 N ATOM 175 CA CYS A 14 11.021 2.025 -16.072 1.00 25.00 C ATOM 176 C CYS A 14 10.450 1.859 -17.486 1.00 25.00 C ATOM 177 O CYS A 14 9.759 2.728 -18.039 1.00 25.00 O ATOM 178 CB CYS A 14 10.143 1.184 -15.134 1.00 25.00 C ATOM 179 SG CYS A 14 8.478 1.914 -14.983 1.00 25.00 S ATOM 0 H CYS A 14 10.093 3.897 -15.907 1.00 25.00 H new ATOM 0 HA CYS A 14 12.063 1.706 -16.044 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.066 0.166 -15.515 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.609 1.122 -14.150 1.00 25.00 H new ATOM 184 N SER A 15 10.653 0.663 -18.020 1.00 25.00 N ATOM 185 CA SER A 15 10.135 0.305 -19.351 1.00 25.00 C ATOM 186 C SER A 15 9.302 -0.975 -19.182 1.00 25.00 C ATOM 187 O SER A 15 8.533 -1.298 -20.040 1.00 25.00 O ATOM 188 CB SER A 15 11.320 0.039 -20.344 1.00 25.00 C ATOM 189 OG SER A 15 12.279 1.070 -20.348 1.00 25.00 O ATOM 0 H SER A 15 11.173 -0.083 -17.558 1.00 25.00 H new ATOM 0 HA SER A 15 9.531 1.116 -19.758 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.806 -0.900 -20.078 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.922 -0.083 -21.351 1.00 25.00 H new ATOM 0 HG SER A 15 12.993 0.850 -20.982 1.00 25.00 H new ATOM 195 N GLN A 16 9.469 -1.683 -18.088 1.00 25.00 N ATOM 196 CA GLN A 16 8.706 -2.912 -17.794 1.00 25.00 C ATOM 197 C GLN A 16 8.571 -3.092 -16.304 1.00 25.00 C ATOM 198 O GLN A 16 9.386 -2.519 -15.542 1.00 25.00 O ATOM 199 CB GLN A 16 9.413 -4.122 -18.420 1.00 25.00 C ATOM 200 CG GLN A 16 10.791 -4.446 -17.902 1.00 25.00 C ATOM 201 CD GLN A 16 11.419 -5.608 -18.681 1.00 25.00 C ATOM 202 OE1 GLN A 16 10.854 -6.743 -18.701 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.546 -5.333 -19.361 1.00 25.00 N ATOM 0 H GLN A 16 10.139 -1.434 -17.361 1.00 25.00 H new ATOM 0 HA GLN A 16 7.708 -2.827 -18.223 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.781 -4.998 -18.275 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.484 -3.955 -19.495 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.428 -3.565 -17.982 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.733 -4.703 -16.844 1.00 25.00 H new ATOM 0 HE21 GLN A 16 12.958 -4.402 -19.309 1.00 25.00 H new ATOM 0 HE22 GLN A 16 12.988 -6.056 -19.929 1.00 25.00 H new ATOM 212 N ASP A 17 7.618 -3.928 -15.896 1.00 25.00 N ATOM 213 CA ASP A 17 7.394 -4.229 -14.448 1.00 25.00 C ATOM 214 C ASP A 17 8.610 -4.780 -13.776 1.00 25.00 C ATOM 215 O ASP A 17 8.805 -4.593 -12.572 1.00 25.00 O ATOM 216 CB ASP A 17 6.291 -5.293 -14.260 1.00 25.00 C ATOM 217 CG ASP A 17 4.877 -4.812 -14.619 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.705 -3.604 -14.909 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.989 -5.655 -14.652 1.00 25.00 O ATOM 0 H ASP A 17 6.983 -4.415 -16.528 1.00 25.00 H new ATOM 0 HA ASP A 17 7.116 -3.273 -14.005 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.533 -6.161 -14.873 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.296 -5.624 -13.222 1.00 25.00 H new ATOM 224 N SER A 18 9.430 -5.537 -14.518 1.00 25.00 N ATOM 225 CA SER A 18 10.630 -6.162 -13.925 1.00 25.00 C ATOM 226 C SER A 18 11.644 -5.102 -13.438 1.00 25.00 C ATOM 227 O SER A 18 12.527 -5.441 -12.619 1.00 25.00 O ATOM 228 CB SER A 18 11.344 -7.118 -14.913 1.00 25.00 C ATOM 229 OG SER A 18 12.462 -7.839 -14.298 1.00 25.00 O ATOM 0 H SER A 18 9.293 -5.731 -15.510 1.00 25.00 H new ATOM 0 HA SER A 18 10.272 -6.740 -13.073 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.623 -7.838 -15.300 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.711 -6.545 -15.764 1.00 25.00 H new ATOM 0 HG SER A 18 12.765 -7.355 -13.501 1.00 25.00 H new ATOM 235 N ASP A 19 11.539 -3.862 -13.926 1.00 25.00 N ATOM 236 CA ASP A 19 12.393 -2.780 -13.401 1.00 25.00 C ATOM 237 C ASP A 19 12.002 -2.331 -11.970 1.00 25.00 C ATOM 238 O ASP A 19 12.745 -1.601 -11.306 1.00 25.00 O ATOM 239 CB ASP A 19 12.322 -1.537 -14.290 1.00 25.00 C ATOM 240 CG ASP A 19 12.889 -1.771 -15.704 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.941 -2.435 -15.832 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.262 -1.294 -16.688 1.00 50.00 O ATOM 0 H ASP A 19 10.892 -3.582 -14.663 1.00 25.00 H new ATOM 0 HA ASP A 19 13.398 -3.202 -13.385 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.284 -1.214 -14.370 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.873 -0.725 -13.814 1.00 25.00 H new ATOM 247 N CYS A 20 10.842 -2.732 -11.485 1.00 25.00 N ATOM 248 CA CYS A 20 10.316 -2.176 -10.262 1.00 25.00 C ATOM 249 C CYS A 20 10.494 -3.061 -9.001 1.00 25.00 C ATOM 250 O CYS A 20 10.946 -4.223 -9.101 1.00 25.00 O ATOM 251 CB CYS A 20 8.836 -1.817 -10.462 1.00 25.00 C ATOM 252 SG CYS A 20 8.625 -0.684 -11.876 1.00 25.00 S ATOM 0 H CYS A 20 10.250 -3.439 -11.921 1.00 25.00 H new ATOM 0 HA CYS A 20 10.912 -1.286 -10.059 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.257 -2.725 -10.629 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.445 -1.352 -9.557 1.00 25.00 H new ATOM 257 N LEU A 21 10.152 -2.520 -7.847 1.00 25.00 N ATOM 258 CA LEU A 21 10.213 -3.271 -6.632 1.00 25.00 C ATOM 259 C LEU A 21 9.159 -4.389 -6.639 1.00 25.00 C ATOM 260 O LEU A 21 8.244 -4.431 -7.487 1.00 25.00 O ATOM 261 CB LEU A 21 9.968 -2.360 -5.468 1.00 25.00 C ATOM 262 CG LEU A 21 11.087 -1.347 -5.122 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.523 -0.257 -4.179 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.285 -2.034 -4.437 1.00 25.00 C ATOM 0 H LEU A 21 9.829 -1.559 -7.737 1.00 25.00 H new ATOM 0 HA LEU A 21 11.202 -3.721 -6.546 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.053 -1.801 -5.662 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.785 -2.976 -4.588 1.00 25.00 H new ATOM 0 HG LEU A 21 11.435 -0.903 -6.055 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.310 0.456 -3.935 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.703 0.263 -4.674 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.158 -0.722 -3.263 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.049 -1.291 -4.210 1.00 25.00 H new ATOM 0 HD22 LEU A 21 11.953 -2.508 -3.513 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.701 -2.790 -5.103 1.00 25.00 H new ATOM 276 N ALA A 22 9.318 -5.341 -5.750 1.00 25.00 N ATOM 277 CA ALA A 22 8.420 -6.469 -5.656 1.00 25.00 C ATOM 278 C ALA A 22 6.961 -6.080 -5.385 1.00 25.00 C ATOM 279 O ALA A 22 6.686 -5.426 -4.353 1.00 25.00 O ATOM 280 CB ALA A 22 8.914 -7.445 -4.593 1.00 25.00 C ATOM 0 H ALA A 22 10.077 -5.355 -5.069 1.00 25.00 H new ATOM 0 HA ALA A 22 8.427 -6.947 -6.636 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.230 -8.291 -4.530 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.909 -7.801 -4.860 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.957 -6.941 -3.628 1.00 25.00 H new ATOM 286 N GLY A 23 6.041 -6.476 -6.265 1.00 25.00 N ATOM 287 CA GLY A 23 4.624 -6.207 -6.064 1.00 25.00 C ATOM 288 C GLY A 23 4.207 -4.848 -6.608 1.00 25.00 C ATOM 289 O GLY A 23 3.054 -4.437 -6.451 1.00 25.00 O ATOM 0 H GLY A 23 6.256 -6.984 -7.123 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.037 -6.986 -6.551 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.396 -6.254 -4.999 1.00 25.00 H new ATOM 293 N CYS A 24 5.148 -4.174 -7.311 1.00 25.00 N ATOM 294 CA CYS A 24 4.932 -2.888 -7.935 1.00 25.00 C ATOM 295 C CYS A 24 5.030 -3.119 -9.425 1.00 25.00 C ATOM 296 O CYS A 24 5.612 -4.132 -9.835 1.00 25.00 O ATOM 297 CB CYS A 24 6.002 -1.919 -7.488 1.00 25.00 C ATOM 298 SG CYS A 24 6.445 -2.141 -5.714 1.00 25.00 S ATOM 0 H CYS A 24 6.092 -4.534 -7.451 1.00 25.00 H new ATOM 0 HA CYS A 24 3.964 -2.467 -7.664 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.892 -2.054 -8.103 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.656 -0.898 -7.649 1.00 25.00 H new ATOM 303 N VAL A 25 4.500 -2.206 -10.226 1.00 25.00 N ATOM 304 CA VAL A 25 4.458 -2.322 -11.702 1.00 25.00 C ATOM 305 C VAL A 25 5.008 -1.071 -12.355 1.00 25.00 C ATOM 306 O VAL A 25 5.198 -0.054 -11.688 1.00 25.00 O ATOM 307 CB VAL A 25 2.958 -2.492 -12.193 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.435 -3.846 -11.727 1.00 25.00 C ATOM 309 CG2 VAL A 25 2.050 -1.312 -11.632 1.00 25.00 C ATOM 0 H VAL A 25 4.077 -1.346 -9.877 1.00 25.00 H new ATOM 0 HA VAL A 25 5.059 -3.188 -11.980 1.00 25.00 H new ATOM 0 HB VAL A 25 2.923 -2.448 -13.282 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.405 -3.972 -12.060 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.052 -4.639 -12.149 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.474 -3.896 -10.639 1.00 25.00 H new ATOM 0 HG21 VAL A 25 1.025 -1.445 -11.979 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.069 -1.325 -10.542 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.433 -0.356 -11.990 1.00 25.00 H new ATOM 319 N CYS A 26 5.206 -1.120 -13.663 1.00 25.00 N ATOM 320 CA CYS A 26 5.610 0.055 -14.419 1.00 25.00 C ATOM 321 C CYS A 26 4.287 0.707 -14.901 1.00 25.00 C ATOM 322 O CYS A 26 3.542 0.127 -15.718 1.00 25.00 O ATOM 323 CB CYS A 26 6.515 -0.348 -15.611 1.00 25.00 C ATOM 324 SG CYS A 26 7.388 1.017 -16.445 1.00 25.00 S ATOM 0 H CYS A 26 5.093 -1.964 -14.225 1.00 25.00 H new ATOM 0 HA CYS A 26 6.196 0.750 -13.818 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.256 -1.063 -15.254 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.902 -0.866 -16.349 1.00 25.00 H new ATOM 329 N GLY A 27 3.949 1.853 -14.317 1.00 25.00 N ATOM 330 CA GLY A 27 2.671 2.491 -14.572 1.00 25.00 C ATOM 331 C GLY A 27 2.608 3.245 -15.899 1.00 25.00 C ATOM 332 O GLY A 27 3.631 3.365 -16.596 1.00 25.00 O ATOM 0 H GLY A 27 4.548 2.357 -13.663 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.889 1.732 -14.559 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.455 3.186 -13.760 1.00 25.00 H new ATOM 336 N PRO A 28 1.451 3.808 -16.288 1.00 25.00 N ATOM 337 CA PRO A 28 1.358 4.491 -17.571 1.00 25.00 C ATOM 338 C PRO A 28 2.026 5.858 -17.638 1.00 25.00 C ATOM 339 O PRO A 28 2.211 6.473 -18.660 1.00 25.00 O ATOM 340 CB PRO A 28 -0.133 4.586 -17.799 1.00 25.00 C ATOM 341 CG PRO A 28 -0.725 4.682 -16.435 1.00 25.00 C ATOM 342 CD PRO A 28 0.157 3.822 -15.585 1.00 25.00 C ATOM 0 HA PRO A 28 1.900 3.940 -18.340 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.386 5.459 -18.401 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.508 3.712 -18.331 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.738 5.712 -16.079 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.756 4.328 -16.423 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.257 4.229 -14.579 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.250 2.816 -15.483 1.00 25.00 H new ATOM 350 N ASN A 29 2.429 6.314 -16.467 1.00 25.00 N ATOM 351 CA ASN A 29 3.230 7.546 -16.318 1.00 25.00 C ATOM 352 C ASN A 29 4.718 7.270 -16.717 1.00 25.00 C ATOM 353 O ASN A 29 5.505 8.199 -16.868 1.00 25.00 O ATOM 354 CB ASN A 29 3.144 8.000 -14.832 1.00 25.00 C ATOM 355 CG ASN A 29 3.668 6.971 -13.841 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.986 5.891 -14.206 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.649 7.264 -12.603 1.00 25.00 N ATOM 0 H ASN A 29 2.218 5.851 -15.583 1.00 25.00 H new ATOM 0 HA ASN A 29 2.845 8.329 -16.971 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.708 8.925 -14.712 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.105 8.226 -14.591 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.910 6.564 -11.909 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.373 8.199 -12.304 1.00 25.00 H new ATOM 364 N GLY A 30 5.047 5.994 -16.905 1.00 25.00 N ATOM 365 CA GLY A 30 6.371 5.604 -17.354 1.00 25.00 C ATOM 366 C GLY A 30 7.323 5.404 -16.212 1.00 25.00 C ATOM 367 O GLY A 30 8.559 5.433 -16.373 1.00 25.00 O ATOM 0 H GLY A 30 4.408 5.214 -16.751 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.300 4.682 -17.931 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.765 6.369 -18.023 1.00 25.00 H new ATOM 371 N PHE A 31 6.726 5.257 -15.050 1.00 25.00 N ATOM 372 CA PHE A 31 7.437 5.163 -13.784 1.00 25.00 C ATOM 373 C PHE A 31 6.882 4.018 -12.954 1.00 25.00 C ATOM 374 O PHE A 31 5.716 3.708 -13.055 1.00 25.00 O ATOM 375 CB PHE A 31 7.226 6.424 -12.960 1.00 25.00 C ATOM 376 CG PHE A 31 8.070 7.581 -13.384 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.418 7.623 -13.021 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.545 8.640 -14.121 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.222 8.736 -13.380 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.339 9.775 -14.455 1.00 25.00 C ATOM 381 CZ PHE A 31 9.679 9.815 -14.103 1.00 25.00 C ATOM 0 H PHE A 31 5.712 5.198 -14.951 1.00 25.00 H new ATOM 0 HA PHE A 31 8.492 5.014 -14.016 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.177 6.713 -13.021 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.435 6.200 -11.914 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.851 6.805 -12.465 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.516 8.600 -14.446 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.264 8.755 -13.095 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.896 10.606 -14.984 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.295 10.658 -14.378 1.00 25.00 H new ATOM 391 N CYS A 32 7.728 3.448 -12.118 1.00 25.00 N ATOM 392 CA CYS A 32 7.317 2.425 -11.162 1.00 25.00 C ATOM 393 C CYS A 32 6.261 2.963 -10.198 1.00 25.00 C ATOM 394 O CYS A 32 6.296 4.138 -9.821 1.00 25.00 O ATOM 395 CB CYS A 32 8.470 1.928 -10.374 1.00 25.00 C ATOM 396 SG CYS A 32 9.664 0.993 -11.355 1.00 25.00 S ATOM 0 H CYS A 32 8.721 3.678 -12.078 1.00 25.00 H new ATOM 0 HA CYS A 32 6.896 1.604 -11.742 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.976 2.775 -9.911 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.102 1.296 -9.565 1.00 25.00 H new ATOM 401 N GLY A 33 5.369 2.085 -9.794 1.00 25.00 N ATOM 402 CA GLY A 33 4.310 2.440 -8.853 1.00 25.00 C ATOM 403 C GLY A 33 3.370 1.312 -8.648 1.00 25.00 C ATOM 404 O GLY A 33 3.800 0.149 -8.809 1.00 50.00 O ATOM 405 OXT GLY A 33 2.192 1.559 -8.281 1.00 50.00 O ATOM 0 H GLY A 33 5.350 1.112 -10.100 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.750 2.727 -7.898 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.765 3.307 -9.226 1.00 25.00 H new TER 409 GLY A 33