USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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= 0.678 K(o=1.4,f=-1.9) USER MOD Set 1.2: A 12 THR OG1 : rot 77:sc= 0.748 USER MOD Single : A 13 SER OG : rot 42:sc= 0.0371 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 18 SER OG : rot -16:sc= 0.243 USER MOD Single : A 29 ASN : amide:sc= -0.318 K(o=-0.32,f=-9.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.479 0.865 -2.616 1.00 25.00 N ATOM 11 CA CYS A 2 5.864 0.508 -2.193 1.00 25.00 C ATOM 12 C CYS A 2 6.647 1.828 -2.070 1.00 25.00 C ATOM 13 O CYS A 2 6.056 2.856 -2.380 1.00 25.00 O ATOM 14 CB CYS A 2 6.467 -0.398 -3.270 1.00 25.00 C ATOM 15 SG CYS A 2 5.514 -0.423 -4.829 1.00 25.00 S ATOM 0 HA CYS A 2 5.892 -0.022 -1.241 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.484 -0.068 -3.482 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.536 -1.414 -2.881 1.00 25.00 H new ATOM 20 N PRO A 3 7.918 1.835 -1.623 1.00 25.00 N ATOM 21 CA PRO A 3 8.638 3.137 -1.556 1.00 25.00 C ATOM 22 C PRO A 3 9.102 3.694 -2.941 1.00 25.00 C ATOM 23 O PRO A 3 10.253 4.013 -3.151 1.00 25.00 O ATOM 24 CB PRO A 3 9.817 2.838 -0.626 1.00 25.00 C ATOM 25 CG PRO A 3 10.140 1.453 -0.924 1.00 25.00 C ATOM 26 CD PRO A 3 8.779 0.763 -1.109 1.00 25.00 C ATOM 0 HA PRO A 3 7.987 3.933 -1.195 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.661 3.499 -0.823 1.00 25.00 H new ATOM 0 HB3 PRO A 3 9.546 2.971 0.421 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.749 1.374 -1.824 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.708 0.996 -0.114 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.843 -0.070 -1.809 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.402 0.361 -0.169 1.00 25.00 H new ATOM 34 N GLN A 4 8.174 3.719 -3.871 1.00 25.00 N ATOM 35 CA GLN A 4 8.310 4.360 -5.166 1.00 25.00 C ATOM 36 C GLN A 4 7.213 5.385 -5.282 1.00 25.00 C ATOM 37 O GLN A 4 7.124 6.096 -6.249 1.00 25.00 O ATOM 38 CB GLN A 4 8.152 3.291 -6.256 1.00 25.00 C ATOM 39 CG GLN A 4 9.345 2.255 -6.337 1.00 25.00 C ATOM 40 CD GLN A 4 10.534 2.755 -7.043 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.529 3.867 -7.599 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.575 1.949 -7.085 1.00 25.00 N ATOM 0 H GLN A 4 7.264 3.275 -3.743 1.00 25.00 H new ATOM 0 HA GLN A 4 9.282 4.841 -5.276 1.00 25.00 H new ATOM 0 HB2 GLN A 4 7.225 2.745 -6.080 1.00 25.00 H new ATOM 0 HB3 GLN A 4 8.052 3.787 -7.222 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.631 1.969 -5.325 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.993 1.352 -6.836 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.539 1.044 -6.615 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.417 2.230 -7.587 1.00 25.00 H new ATOM 51 N GLY A 5 6.355 5.459 -4.278 1.00 25.00 N ATOM 52 CA GLY A 5 5.248 6.403 -4.304 1.00 25.00 C ATOM 53 C GLY A 5 4.912 7.038 -2.974 1.00 25.00 C ATOM 54 O GLY A 5 3.746 7.039 -2.564 1.00 25.00 O ATOM 0 H GLY A 5 6.402 4.881 -3.439 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.482 7.193 -5.017 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.362 5.889 -4.677 1.00 25.00 H new ATOM 58 N ARG A 6 5.915 7.577 -2.304 1.00 25.00 N ATOM 59 CA ARG A 6 5.717 8.221 -1.003 1.00 25.00 C ATOM 60 C ARG A 6 6.157 9.677 -1.138 1.00 25.00 C ATOM 61 O ARG A 6 6.667 10.053 -2.185 1.00 25.00 O ATOM 62 CB ARG A 6 6.482 7.488 0.121 1.00 25.00 C ATOM 63 CG ARG A 6 6.376 5.955 0.056 1.00 25.00 C ATOM 64 CD ARG A 6 4.921 5.449 0.092 1.00 25.00 C ATOM 65 NE ARG A 6 4.186 5.851 1.307 1.00 25.00 N ATOM 66 CZ ARG A 6 2.917 6.206 1.353 1.00 25.00 C ATOM 67 NH1 ARG A 6 2.150 6.217 0.295 1.00 25.00 N ATOM 68 NH2 ARG A 6 2.396 6.538 2.515 1.00 25.00 N ATOM 0 H ARG A 6 6.880 7.585 -2.634 1.00 25.00 H new ATOM 0 HA ARG A 6 4.666 8.176 -0.718 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.534 7.771 0.075 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.103 7.827 1.085 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.855 5.602 -0.857 1.00 25.00 H new ATOM 0 HG3 ARG A 6 6.926 5.523 0.892 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.392 5.826 -0.784 1.00 25.00 H new ATOM 0 HD3 ARG A 6 4.921 4.361 0.021 1.00 25.00 H new ATOM 0 HE ARG A 6 4.704 5.855 2.186 1.00 25.00 H new ATOM 0 HH11 ARG A 6 2.528 5.944 -0.612 1.00 25.00 H new ATOM 0 HH12 ARG A 6 1.173 6.499 0.376 1.00 25.00 H new ATOM 0 HH21 ARG A 6 2.972 6.517 3.357 1.00 25.00 H new ATOM 0 HH22 ARG A 6 1.416 6.816 2.574 1.00 25.00 H new ATOM 82 N GLY A 7 5.965 10.439 -0.048 1.00 25.00 N ATOM 83 CA GLY A 7 6.263 11.863 -0.079 1.00 25.00 C ATOM 84 C GLY A 7 7.676 12.195 -0.518 1.00 25.00 C ATOM 85 O GLY A 7 7.849 13.074 -1.337 1.00 25.00 O ATOM 0 H GLY A 7 5.612 10.093 0.844 1.00 25.00 H new ATOM 0 HA2 GLY A 7 5.561 12.355 -0.752 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.096 12.279 0.915 1.00 25.00 H new ATOM 89 N ASP A 8 8.692 11.552 0.038 1.00 25.00 N ATOM 90 CA ASP A 8 10.091 11.834 -0.343 1.00 25.00 C ATOM 91 C ASP A 8 10.624 10.705 -1.260 1.00 25.00 C ATOM 92 O ASP A 8 11.838 10.657 -1.551 1.00 25.00 O ATOM 93 CB ASP A 8 10.973 11.996 0.895 1.00 25.00 C ATOM 94 CG ASP A 8 10.632 13.280 1.705 1.00 25.00 C ATOM 95 OD1 ASP A 8 10.690 14.382 1.140 1.00 25.00 O ATOM 96 OD2 ASP A 8 10.319 13.141 2.918 1.00 25.00 O ATOM 0 H ASP A 8 8.587 10.832 0.753 1.00 25.00 H new ATOM 0 HA ASP A 8 10.121 12.775 -0.893 1.00 25.00 H new ATOM 0 HB2 ASP A 8 10.856 11.123 1.537 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.019 12.030 0.590 1.00 25.00 H new ATOM 101 N TRP A 9 9.759 9.803 -1.681 1.00 25.00 N ATOM 102 CA TRP A 9 10.198 8.664 -2.495 1.00 25.00 C ATOM 103 C TRP A 9 9.599 8.817 -3.858 1.00 25.00 C ATOM 104 O TRP A 9 8.528 8.289 -4.148 1.00 25.00 O ATOM 105 CB TRP A 9 9.790 7.310 -1.911 1.00 25.00 C ATOM 106 CG TRP A 9 10.666 6.869 -0.826 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.640 5.931 -0.877 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.699 7.392 0.521 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.271 5.795 0.334 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.735 6.715 1.203 1.00 25.00 C ATOM 111 CE3 TRP A 9 9.964 8.377 1.210 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.065 6.997 2.556 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.276 8.654 2.551 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.321 7.961 3.212 1.00 25.00 C ATOM 0 H TRP A 9 8.759 9.827 -1.481 1.00 25.00 H new ATOM 0 HA TRP A 9 11.288 8.671 -2.524 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.767 7.373 -1.541 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.797 6.562 -2.703 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.889 5.361 -1.760 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.010 5.127 0.552 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.169 8.913 0.712 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.869 6.477 3.055 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 9.713 9.405 3.085 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.540 8.189 4.245 1.00 25.00 H new ATOM 125 N ALA A 10 10.310 9.601 -4.663 1.00 25.00 N ATOM 126 CA ALA A 10 9.943 9.860 -6.044 1.00 25.00 C ATOM 127 C ALA A 10 10.116 8.510 -6.819 1.00 25.00 C ATOM 128 O ALA A 10 10.945 7.658 -6.452 1.00 25.00 O ATOM 129 CB ALA A 10 10.895 10.951 -6.634 1.00 25.00 C ATOM 0 H ALA A 10 11.163 10.076 -4.369 1.00 25.00 H new ATOM 0 HA ALA A 10 8.918 10.221 -6.127 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.623 11.149 -7.671 1.00 25.00 H new ATOM 0 HB2 ALA A 10 10.801 11.868 -6.053 1.00 25.00 H new ATOM 0 HB3 ALA A 10 11.925 10.597 -6.590 1.00 25.00 H new ATOM 135 N PRO A 11 9.328 8.329 -7.889 1.00 25.00 N ATOM 136 CA PRO A 11 9.423 7.026 -8.580 1.00 25.00 C ATOM 137 C PRO A 11 10.631 6.827 -9.466 1.00 25.00 C ATOM 138 O PRO A 11 11.415 7.737 -9.732 1.00 25.00 O ATOM 139 CB PRO A 11 8.139 7.018 -9.381 1.00 25.00 C ATOM 140 CG PRO A 11 7.830 8.451 -9.684 1.00 25.00 C ATOM 141 CD PRO A 11 8.296 9.218 -8.468 1.00 25.00 C ATOM 0 HA PRO A 11 9.547 6.209 -7.869 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.256 6.442 -10.299 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.330 6.556 -8.816 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.348 8.785 -10.583 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.764 8.597 -9.858 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.707 10.191 -8.738 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.480 9.399 -7.768 1.00 25.00 H new ATOM 149 N THR A 12 10.836 5.592 -9.908 1.00 25.00 N ATOM 150 CA THR A 12 11.957 5.248 -10.796 1.00 25.00 C ATOM 151 C THR A 12 11.444 5.006 -12.248 1.00 25.00 C ATOM 152 O THR A 12 10.445 4.272 -12.436 1.00 25.00 O ATOM 153 CB THR A 12 12.642 3.976 -10.300 1.00 25.00 C ATOM 154 OG1 THR A 12 13.051 4.217 -8.946 1.00 25.00 O ATOM 155 CG2 THR A 12 13.899 3.603 -11.100 1.00 25.00 C ATOM 0 H THR A 12 10.239 4.801 -9.667 1.00 25.00 H new ATOM 0 HA THR A 12 12.664 6.078 -10.793 1.00 25.00 H new ATOM 0 HB THR A 12 11.933 3.155 -10.406 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.274 4.149 -8.353 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.332 2.690 -10.692 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.631 3.442 -12.144 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.627 4.412 -11.032 1.00 25.00 H new ATOM 163 N SER A 13 12.069 5.603 -13.242 1.00 25.00 N ATOM 164 CA SER A 13 11.634 5.476 -14.623 1.00 25.00 C ATOM 165 C SER A 13 11.871 4.025 -15.026 1.00 25.00 C ATOM 166 O SER A 13 12.941 3.426 -14.750 1.00 25.00 O ATOM 167 CB SER A 13 12.505 6.375 -15.525 1.00 25.00 C ATOM 168 OG SER A 13 13.899 6.324 -15.164 1.00 25.00 O ATOM 0 H SER A 13 12.893 6.191 -13.118 1.00 25.00 H new ATOM 0 HA SER A 13 10.588 5.765 -14.727 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.389 6.065 -16.564 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.152 7.404 -15.458 1.00 25.00 H new ATOM 0 HG SER A 13 14.150 5.399 -14.959 1.00 25.00 H new ATOM 174 N CYS A 14 10.896 3.472 -15.710 1.00 25.00 N ATOM 175 CA CYS A 14 10.944 2.077 -16.109 1.00 25.00 C ATOM 176 C CYS A 14 10.341 1.886 -17.529 1.00 25.00 C ATOM 177 O CYS A 14 9.667 2.751 -18.088 1.00 25.00 O ATOM 178 CB CYS A 14 10.086 1.254 -15.129 1.00 25.00 C ATOM 179 SG CYS A 14 8.419 1.990 -14.993 1.00 25.00 S ATOM 0 H CYS A 14 10.054 3.967 -16.005 1.00 25.00 H new ATOM 0 HA CYS A 14 11.985 1.754 -16.106 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.011 0.223 -15.475 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.562 1.227 -14.149 1.00 25.00 H new ATOM 184 N SER A 15 10.544 0.675 -18.046 1.00 25.00 N ATOM 185 CA SER A 15 9.986 0.261 -19.352 1.00 25.00 C ATOM 186 C SER A 15 9.243 -1.077 -19.156 1.00 25.00 C ATOM 187 O SER A 15 8.488 -1.471 -19.998 1.00 25.00 O ATOM 188 CB SER A 15 11.149 0.082 -20.382 1.00 25.00 C ATOM 189 OG SER A 15 12.058 1.151 -20.364 1.00 25.00 O ATOM 0 H SER A 15 11.094 -0.049 -17.583 1.00 25.00 H new ATOM 0 HA SER A 15 9.298 1.017 -19.730 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.680 -0.845 -20.166 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.730 -0.016 -21.383 1.00 25.00 H new ATOM 0 HG SER A 15 12.765 0.990 -21.023 1.00 25.00 H new ATOM 195 N GLN A 16 9.464 -1.752 -18.054 1.00 25.00 N ATOM 196 CA GLN A 16 8.812 -3.053 -17.753 1.00 25.00 C ATOM 197 C GLN A 16 8.635 -3.166 -16.257 1.00 25.00 C ATOM 198 O GLN A 16 9.353 -2.477 -15.488 1.00 25.00 O ATOM 199 CB GLN A 16 9.658 -4.226 -18.290 1.00 25.00 C ATOM 200 CG GLN A 16 10.981 -4.446 -17.604 1.00 25.00 C ATOM 201 CD GLN A 16 11.837 -5.501 -18.298 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.326 -6.473 -18.915 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.161 -5.313 -18.222 1.00 25.00 N ATOM 0 H GLN A 16 10.100 -1.433 -17.323 1.00 25.00 H new ATOM 0 HA GLN A 16 7.840 -3.098 -18.244 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.071 -5.141 -18.208 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.843 -4.060 -19.351 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.529 -3.504 -17.570 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.804 -4.749 -16.572 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.534 -4.512 -17.712 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.796 -5.971 -18.674 1.00 25.00 H new ATOM 212 N ASP A 17 7.717 -4.027 -15.844 1.00 25.00 N ATOM 213 CA ASP A 17 7.464 -4.269 -14.405 1.00 25.00 C ATOM 214 C ASP A 17 8.665 -4.831 -13.705 1.00 25.00 C ATOM 215 O ASP A 17 8.832 -4.651 -12.517 1.00 25.00 O ATOM 216 CB ASP A 17 6.319 -5.286 -14.172 1.00 25.00 C ATOM 217 CG ASP A 17 4.931 -4.763 -14.604 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.822 -3.582 -15.007 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.980 -5.547 -14.564 1.00 25.00 O ATOM 0 H ASP A 17 7.129 -4.575 -16.472 1.00 25.00 H new ATOM 0 HA ASP A 17 7.201 -3.290 -14.005 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.540 -6.202 -14.721 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.286 -5.548 -13.114 1.00 25.00 H new ATOM 224 N SER A 18 9.519 -5.585 -14.413 1.00 25.00 N ATOM 225 CA SER A 18 10.706 -6.179 -13.767 1.00 25.00 C ATOM 226 C SER A 18 11.713 -5.098 -13.321 1.00 25.00 C ATOM 227 O SER A 18 12.630 -5.397 -12.519 1.00 25.00 O ATOM 228 CB SER A 18 11.418 -7.170 -14.713 1.00 25.00 C ATOM 229 OG SER A 18 12.589 -7.791 -14.100 1.00 25.00 O ATOM 0 H SER A 18 9.418 -5.796 -15.406 1.00 25.00 H new ATOM 0 HA SER A 18 10.348 -6.712 -12.886 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.715 -7.947 -15.014 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.722 -6.646 -15.619 1.00 25.00 H new ATOM 0 HG SER A 18 12.853 -7.279 -13.307 1.00 25.00 H new ATOM 235 N ASP A 19 11.586 -3.874 -13.837 1.00 25.00 N ATOM 236 CA ASP A 19 12.462 -2.785 -13.389 1.00 25.00 C ATOM 237 C ASP A 19 12.054 -2.328 -11.958 1.00 25.00 C ATOM 238 O ASP A 19 12.804 -1.637 -11.259 1.00 25.00 O ATOM 239 CB ASP A 19 12.357 -1.559 -14.299 1.00 25.00 C ATOM 240 CG ASP A 19 12.742 -1.850 -15.753 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.576 -2.760 -16.009 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.163 -1.217 -16.665 1.00 50.00 O ATOM 0 H ASP A 19 10.903 -3.613 -14.548 1.00 25.00 H new ATOM 0 HA ASP A 19 13.481 -3.172 -13.410 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.336 -1.180 -14.270 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.001 -0.770 -13.911 1.00 25.00 H new ATOM 247 N CYS A 20 10.875 -2.713 -11.502 1.00 25.00 N ATOM 248 CA CYS A 20 10.342 -2.205 -10.254 1.00 25.00 C ATOM 249 C CYS A 20 10.513 -3.150 -9.026 1.00 25.00 C ATOM 250 O CYS A 20 11.015 -4.270 -9.164 1.00 25.00 O ATOM 251 CB CYS A 20 8.850 -1.864 -10.446 1.00 25.00 C ATOM 252 SG CYS A 20 8.608 -0.801 -11.894 1.00 25.00 S ATOM 0 H CYS A 20 10.268 -3.378 -11.981 1.00 25.00 H new ATOM 0 HA CYS A 20 10.931 -1.320 -10.016 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.276 -2.783 -10.565 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.470 -1.363 -9.555 1.00 25.00 H new ATOM 257 N LEU A 21 10.109 -2.678 -7.861 1.00 25.00 N ATOM 258 CA LEU A 21 10.188 -3.484 -6.672 1.00 25.00 C ATOM 259 C LEU A 21 9.032 -4.509 -6.634 1.00 25.00 C ATOM 260 O LEU A 21 8.119 -4.485 -7.461 1.00 25.00 O ATOM 261 CB LEU A 21 10.113 -2.589 -5.475 1.00 25.00 C ATOM 262 CG LEU A 21 11.289 -1.600 -5.311 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.930 -0.564 -4.218 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.614 -2.273 -4.943 1.00 25.00 C ATOM 0 H LEU A 21 9.725 -1.744 -7.720 1.00 25.00 H new ATOM 0 HA LEU A 21 11.131 -4.031 -6.670 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.186 -2.019 -5.527 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.056 -3.210 -4.581 1.00 25.00 H new ATOM 0 HG LEU A 21 11.436 -1.126 -6.281 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.755 0.138 -4.097 1.00 25.00 H new ATOM 0 HD12 LEU A 21 10.032 -0.021 -4.513 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.749 -1.079 -3.274 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.392 -1.516 -4.845 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.502 -2.803 -3.997 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.892 -2.980 -5.724 1.00 25.00 H new ATOM 276 N ALA A 22 9.087 -5.429 -5.699 1.00 25.00 N ATOM 277 CA ALA A 22 8.081 -6.451 -5.550 1.00 25.00 C ATOM 278 C ALA A 22 6.681 -5.885 -5.193 1.00 25.00 C ATOM 279 O ALA A 22 6.545 -5.204 -4.164 1.00 25.00 O ATOM 280 CB ALA A 22 8.524 -7.475 -4.505 1.00 25.00 C ATOM 0 H ALA A 22 9.840 -5.488 -5.014 1.00 25.00 H new ATOM 0 HA ALA A 22 7.979 -6.935 -6.521 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.757 -8.243 -4.400 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.459 -7.937 -4.822 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.672 -6.977 -3.547 1.00 25.00 H new ATOM 286 N GLY A 23 5.690 -6.175 -6.039 1.00 25.00 N ATOM 287 CA GLY A 23 4.321 -5.755 -5.772 1.00 25.00 C ATOM 288 C GLY A 23 3.976 -4.439 -6.460 1.00 25.00 C ATOM 289 O GLY A 23 2.846 -3.969 -6.381 1.00 25.00 O ATOM 0 H GLY A 23 5.813 -6.695 -6.908 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.633 -6.530 -6.109 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.179 -5.649 -4.697 1.00 25.00 H new ATOM 293 N CYS A 24 4.983 -3.892 -7.191 1.00 25.00 N ATOM 294 CA CYS A 24 4.871 -2.655 -7.927 1.00 25.00 C ATOM 295 C CYS A 24 4.966 -2.979 -9.409 1.00 25.00 C ATOM 296 O CYS A 24 5.508 -4.036 -9.757 1.00 25.00 O ATOM 297 CB CYS A 24 6.032 -1.750 -7.509 1.00 25.00 C ATOM 298 SG CYS A 24 6.517 -1.924 -5.753 1.00 25.00 S ATOM 0 H CYS A 24 5.903 -4.325 -7.271 1.00 25.00 H new ATOM 0 HA CYS A 24 3.926 -2.152 -7.725 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.895 -1.970 -8.137 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.757 -0.712 -7.698 1.00 25.00 H new ATOM 303 N VAL A 25 4.482 -2.083 -10.245 1.00 25.00 N ATOM 304 CA VAL A 25 4.439 -2.260 -11.720 1.00 25.00 C ATOM 305 C VAL A 25 4.965 -1.016 -12.403 1.00 25.00 C ATOM 306 O VAL A 25 5.150 0.016 -11.754 1.00 25.00 O ATOM 307 CB VAL A 25 2.923 -2.503 -12.225 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.439 -3.862 -11.760 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.955 -1.315 -11.685 1.00 25.00 C ATOM 0 H VAL A 25 4.097 -1.191 -9.935 1.00 25.00 H new ATOM 0 HA VAL A 25 5.053 -3.125 -11.970 1.00 25.00 H new ATOM 0 HB VAL A 25 2.897 -2.486 -13.315 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.417 -4.021 -12.103 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.084 -4.638 -12.171 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.467 -3.905 -10.671 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.936 -1.490 -12.032 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.970 -1.301 -10.595 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.308 -0.357 -12.065 1.00 25.00 H new ATOM 319 N CYS A 26 5.179 -1.082 -13.715 1.00 25.00 N ATOM 320 CA CYS A 26 5.574 0.102 -14.480 1.00 25.00 C ATOM 321 C CYS A 26 4.273 0.791 -14.951 1.00 25.00 C ATOM 322 O CYS A 26 3.505 0.221 -15.755 1.00 25.00 O ATOM 323 CB CYS A 26 6.476 -0.280 -15.667 1.00 25.00 C ATOM 324 SG CYS A 26 7.310 1.130 -16.466 1.00 25.00 S ATOM 0 H CYS A 26 5.087 -1.934 -14.268 1.00 25.00 H new ATOM 0 HA CYS A 26 6.160 0.783 -13.863 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.232 -0.984 -15.321 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.874 -0.800 -16.412 1.00 25.00 H new ATOM 329 N GLY A 27 3.991 1.977 -14.403 1.00 25.00 N ATOM 330 CA GLY A 27 2.731 2.649 -14.662 1.00 25.00 C ATOM 331 C GLY A 27 2.631 3.300 -16.041 1.00 25.00 C ATOM 332 O GLY A 27 3.614 3.327 -16.785 1.00 25.00 O ATOM 0 H GLY A 27 4.621 2.483 -13.781 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.921 1.928 -14.555 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.579 3.414 -13.901 1.00 25.00 H new ATOM 336 N PRO A 28 1.489 3.907 -16.397 1.00 25.00 N ATOM 337 CA PRO A 28 1.340 4.516 -17.721 1.00 25.00 C ATOM 338 C PRO A 28 2.058 5.862 -17.875 1.00 25.00 C ATOM 339 O PRO A 28 2.248 6.428 -18.927 1.00 25.00 O ATOM 340 CB PRO A 28 -0.164 4.669 -17.853 1.00 25.00 C ATOM 341 CG PRO A 28 -0.657 4.878 -16.452 1.00 25.00 C ATOM 342 CD PRO A 28 0.251 4.020 -15.614 1.00 25.00 C ATOM 0 HA PRO A 28 1.797 3.905 -18.499 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.420 5.514 -18.492 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.613 3.783 -18.301 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.597 5.926 -16.160 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.699 4.577 -16.347 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.438 4.475 -14.641 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.190 3.041 -15.428 1.00 25.00 H new ATOM 350 N ASN A 29 2.507 6.341 -16.726 1.00 25.00 N ATOM 351 CA ASN A 29 3.383 7.523 -16.651 1.00 25.00 C ATOM 352 C ASN A 29 4.856 7.148 -17.011 1.00 25.00 C ATOM 353 O ASN A 29 5.691 8.023 -17.229 1.00 25.00 O ATOM 354 CB ASN A 29 3.301 8.084 -15.209 1.00 25.00 C ATOM 355 CG ASN A 29 3.713 7.071 -14.138 1.00 25.00 C ATOM 356 OD1 ASN A 29 4.014 5.962 -14.431 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.601 7.420 -12.918 1.00 25.00 N ATOM 0 H ASN A 29 2.282 5.932 -15.819 1.00 25.00 H new ATOM 0 HA ASN A 29 3.056 8.275 -17.369 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.941 8.963 -15.132 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.281 8.414 -15.013 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.771 6.741 -12.176 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.341 8.378 -12.683 1.00 25.00 H new ATOM 364 N GLY A 30 5.130 5.850 -17.037 1.00 25.00 N ATOM 365 CA GLY A 30 6.445 5.363 -17.394 1.00 25.00 C ATOM 366 C GLY A 30 7.372 5.225 -16.221 1.00 25.00 C ATOM 367 O GLY A 30 8.606 5.232 -16.358 1.00 25.00 O ATOM 0 H GLY A 30 4.454 5.119 -16.814 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.344 4.394 -17.883 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.890 6.042 -18.121 1.00 25.00 H new ATOM 371 N PHE A 31 6.757 5.152 -15.059 1.00 25.00 N ATOM 372 CA PHE A 31 7.448 5.121 -13.780 1.00 25.00 C ATOM 373 C PHE A 31 6.912 4.001 -12.903 1.00 25.00 C ATOM 374 O PHE A 31 5.735 3.705 -12.953 1.00 25.00 O ATOM 375 CB PHE A 31 7.195 6.413 -13.011 1.00 25.00 C ATOM 376 CG PHE A 31 8.047 7.554 -13.436 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.366 7.638 -12.989 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.565 8.567 -14.274 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.178 8.741 -13.362 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.360 9.680 -14.627 1.00 25.00 C ATOM 381 CZ PHE A 31 9.675 9.759 -14.188 1.00 25.00 C ATOM 0 H PHE A 31 5.742 5.112 -14.972 1.00 25.00 H new ATOM 0 HA PHE A 31 8.507 4.980 -13.995 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.148 6.693 -13.128 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.359 6.228 -11.949 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.771 6.861 -12.357 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.559 8.495 -14.661 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.196 8.798 -13.006 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.946 10.469 -15.238 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.301 10.590 -14.477 1.00 25.00 H new ATOM 391 N CYS A 32 7.787 3.428 -12.103 1.00 25.00 N ATOM 392 CA CYS A 32 7.410 2.389 -11.142 1.00 25.00 C ATOM 393 C CYS A 32 6.465 2.895 -10.063 1.00 25.00 C ATOM 394 O CYS A 32 6.635 4.024 -9.580 1.00 25.00 O ATOM 395 CB CYS A 32 8.606 1.835 -10.442 1.00 25.00 C ATOM 396 SG CYS A 32 9.697 0.884 -11.528 1.00 25.00 S ATOM 0 H CYS A 32 8.780 3.662 -12.093 1.00 25.00 H new ATOM 0 HA CYS A 32 6.911 1.624 -11.737 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.171 2.655 -9.999 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.275 1.197 -9.622 1.00 25.00 H new ATOM 401 N GLY A 33 5.562 2.033 -9.632 1.00 25.00 N ATOM 402 CA GLY A 33 4.678 2.355 -8.519 1.00 25.00 C ATOM 403 C GLY A 33 3.883 1.165 -8.118 1.00 25.00 C ATOM 404 O GLY A 33 3.746 0.234 -8.946 1.00 50.00 O ATOM 405 OXT GLY A 33 3.497 1.083 -6.902 1.00 50.00 O ATOM 0 H GLY A 33 5.419 1.106 -10.033 1.00 25.00 H new ATOM 0 HA2 GLY A 33 5.266 2.708 -7.672 1.00 25.00 H new ATOM 0 HA3 GLY A 33 4.008 3.167 -8.803 1.00 25.00 H new