USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 220 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 CYS N :NH3+ -141:sc= 0.0462 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.882 K(o=-0.88,f=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -0.0392 X(o=-0.039,f=-0.039) USER MOD Single : A 17 THR OG1 : rot -43:sc= 0.402 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.0061 X(o=-0.0061,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.607 3.211 7.463 1.00 0.00 N ATOM 2 CA CYS A 1 -2.760 4.160 6.698 1.00 0.00 C ATOM 3 C CYS A 1 -3.162 5.583 6.963 1.00 0.00 C ATOM 4 O CYS A 1 -4.330 5.884 7.205 1.00 0.00 O ATOM 5 CB CYS A 1 -2.760 3.815 5.171 1.00 0.00 C ATOM 6 SG CYS A 1 -4.381 3.734 4.315 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.020 2.429 7.816 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.044 3.706 8.266 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.351 2.832 6.843 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.733 4.053 7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.147 4.557 4.659 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.266 2.852 5.045 1.00 0.00 H new ATOM 13 N THR A 2 -2.166 6.508 6.890 1.00 0.00 N ATOM 14 CA THR A 2 -2.298 7.938 7.036 1.00 0.00 C ATOM 15 C THR A 2 -2.093 8.570 5.670 1.00 0.00 C ATOM 16 O THR A 2 -2.889 9.401 5.236 1.00 0.00 O ATOM 17 CB THR A 2 -1.315 8.481 8.079 1.00 0.00 C ATOM 18 OG1 THR A 2 -0.006 7.924 7.964 1.00 0.00 O ATOM 19 CG2 THR A 2 -1.871 8.169 9.486 1.00 0.00 C ATOM 0 H THR A 2 -1.200 6.231 6.716 1.00 0.00 H new ATOM 0 HA THR A 2 -3.293 8.191 7.403 1.00 0.00 H new ATOM 0 HB THR A 2 -1.220 9.553 7.909 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.575 8.309 8.653 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.183 8.549 10.241 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.843 8.647 9.607 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.980 7.091 9.603 1.00 0.00 H new ATOM 27 N THR A 3 -0.990 8.175 4.976 1.00 0.00 N ATOM 28 CA THR A 3 -0.565 8.677 3.681 1.00 0.00 C ATOM 29 C THR A 3 -0.473 7.488 2.743 1.00 0.00 C ATOM 30 O THR A 3 -0.681 6.345 3.145 1.00 0.00 O ATOM 31 CB THR A 3 0.755 9.468 3.747 1.00 0.00 C ATOM 32 OG1 THR A 3 1.796 8.763 4.424 1.00 0.00 O ATOM 33 CG2 THR A 3 0.503 10.805 4.479 1.00 0.00 C ATOM 0 H THR A 3 -0.357 7.463 5.340 1.00 0.00 H new ATOM 0 HA THR A 3 -1.296 9.397 3.311 1.00 0.00 H new ATOM 0 HB THR A 3 1.085 9.629 2.721 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.609 9.310 4.434 1.00 0.00 H new ATOM 0 HG21 THR A 3 1.432 11.372 4.531 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.245 11.382 3.935 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.143 10.605 5.488 1.00 0.00 H new ATOM 41 N SER A 4 -0.113 7.766 1.455 1.00 0.00 N ATOM 42 CA SER A 4 0.068 6.853 0.331 1.00 0.00 C ATOM 43 C SER A 4 1.282 5.949 0.457 1.00 0.00 C ATOM 44 O SER A 4 1.283 4.845 -0.078 1.00 0.00 O ATOM 45 CB SER A 4 0.167 7.623 -1.012 1.00 0.00 C ATOM 46 OG SER A 4 -1.011 8.388 -1.228 1.00 0.00 O ATOM 0 H SER A 4 0.070 8.729 1.173 1.00 0.00 H new ATOM 0 HA SER A 4 -0.820 6.220 0.346 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.038 8.278 -1.000 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.308 6.920 -1.833 1.00 0.00 H new ATOM 0 HG SER A 4 -0.936 8.871 -2.078 1.00 0.00 H new ATOM 52 N LYS A 5 2.327 6.414 1.205 1.00 0.00 N ATOM 53 CA LYS A 5 3.618 5.773 1.419 1.00 0.00 C ATOM 54 C LYS A 5 3.631 4.865 2.642 1.00 0.00 C ATOM 55 O LYS A 5 4.693 4.520 3.159 1.00 0.00 O ATOM 56 CB LYS A 5 4.751 6.827 1.556 1.00 0.00 C ATOM 57 CG LYS A 5 4.825 7.788 0.354 1.00 0.00 C ATOM 58 CD LYS A 5 5.954 8.829 0.450 1.00 0.00 C ATOM 59 CE LYS A 5 7.366 8.230 0.355 1.00 0.00 C ATOM 60 NZ LYS A 5 8.396 9.294 0.391 1.00 0.00 N ATOM 0 H LYS A 5 2.264 7.305 1.697 1.00 0.00 H new ATOM 0 HA LYS A 5 3.793 5.155 0.538 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.595 7.404 2.467 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.707 6.314 1.664 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.960 7.204 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.872 8.309 0.260 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.827 9.562 -0.347 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.861 9.365 1.394 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.527 7.535 1.179 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.461 7.658 -0.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.341 8.865 0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.254 9.942 -0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.317 9.823 1.283 1.00 0.00 H new ATOM 74 N GLU A 6 2.423 4.443 3.111 1.00 0.00 N ATOM 75 CA GLU A 6 2.185 3.489 4.180 1.00 0.00 C ATOM 76 C GLU A 6 1.660 2.202 3.573 1.00 0.00 C ATOM 77 O GLU A 6 1.486 1.203 4.268 1.00 0.00 O ATOM 78 CB GLU A 6 1.145 4.015 5.210 1.00 0.00 C ATOM 79 CG GLU A 6 1.511 5.367 5.853 1.00 0.00 C ATOM 80 CD GLU A 6 2.830 5.271 6.616 1.00 0.00 C ATOM 81 OE1 GLU A 6 2.896 4.472 7.588 1.00 0.00 O ATOM 82 OE2 GLU A 6 3.788 5.998 6.241 1.00 0.00 O ATOM 0 H GLU A 6 1.551 4.794 2.715 1.00 0.00 H new ATOM 0 HA GLU A 6 3.127 3.327 4.705 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.179 4.112 4.715 1.00 0.00 H new ATOM 0 HB3 GLU A 6 1.026 3.272 5.999 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.589 6.132 5.080 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.716 5.678 6.531 1.00 0.00 H new ATOM 89 N CYS A 7 1.382 2.227 2.238 1.00 0.00 N ATOM 90 CA CYS A 7 0.778 1.157 1.468 1.00 0.00 C ATOM 91 C CYS A 7 1.764 0.637 0.438 1.00 0.00 C ATOM 92 O CYS A 7 1.384 -0.086 -0.482 1.00 0.00 O ATOM 93 CB CYS A 7 -0.521 1.632 0.761 1.00 0.00 C ATOM 94 SG CYS A 7 -1.771 2.264 1.930 1.00 0.00 S ATOM 0 H CYS A 7 1.592 3.044 1.664 1.00 0.00 H new ATOM 0 HA CYS A 7 0.515 0.355 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.273 2.414 0.043 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.946 0.803 0.195 1.00 0.00 H new ATOM 99 N TRP A 8 3.073 0.992 0.584 1.00 0.00 N ATOM 100 CA TRP A 8 4.174 0.615 -0.293 1.00 0.00 C ATOM 101 C TRP A 8 4.918 -0.568 0.299 1.00 0.00 C ATOM 102 O TRP A 8 5.588 -1.310 -0.416 1.00 0.00 O ATOM 103 CB TRP A 8 5.180 1.778 -0.522 1.00 0.00 C ATOM 104 CG TRP A 8 4.663 2.979 -1.302 1.00 0.00 C ATOM 105 CD1 TRP A 8 3.391 3.356 -1.636 1.00 0.00 C ATOM 106 CD2 TRP A 8 5.529 3.997 -1.830 1.00 0.00 C ATOM 107 NE1 TRP A 8 3.401 4.566 -2.291 1.00 0.00 N ATOM 108 CE2 TRP A 8 4.707 4.972 -2.438 1.00 0.00 C ATOM 109 CE3 TRP A 8 6.911 4.129 -1.815 1.00 0.00 C ATOM 110 CZ2 TRP A 8 5.261 6.097 -3.038 1.00 0.00 C ATOM 111 CZ3 TRP A 8 7.471 5.260 -2.425 1.00 0.00 C ATOM 112 CH2 TRP A 8 6.657 6.232 -3.028 1.00 0.00 C ATOM 0 H TRP A 8 3.383 1.577 1.360 1.00 0.00 H new ATOM 0 HA TRP A 8 3.738 0.355 -1.258 1.00 0.00 H new ATOM 0 HB2 TRP A 8 5.526 2.126 0.451 1.00 0.00 H new ATOM 0 HB3 TRP A 8 6.049 1.379 -1.046 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.502 2.783 -1.416 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.579 5.076 -2.613 1.00 0.00 H new ATOM 0 HE3 TRP A 8 7.536 3.383 -1.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 4.634 6.846 -3.499 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.544 5.385 -2.431 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.112 7.095 -3.490 1.00 0.00 H new ATOM 123 N SER A 9 4.797 -0.754 1.639 1.00 0.00 N ATOM 124 CA SER A 9 5.370 -1.847 2.398 1.00 0.00 C ATOM 125 C SER A 9 4.231 -2.406 3.231 1.00 0.00 C ATOM 126 O SER A 9 4.271 -2.364 4.459 1.00 0.00 O ATOM 127 CB SER A 9 6.577 -1.372 3.264 1.00 0.00 C ATOM 128 OG SER A 9 7.312 -2.453 3.834 1.00 0.00 O ATOM 0 H SER A 9 4.271 -0.107 2.226 1.00 0.00 H new ATOM 0 HA SER A 9 5.786 -2.619 1.750 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.245 -0.770 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.212 -0.726 4.063 1.00 0.00 H new ATOM 0 HG SER A 9 8.056 -2.099 4.364 1.00 0.00 H new ATOM 134 N VAL A 10 3.174 -2.944 2.556 1.00 0.00 N ATOM 135 CA VAL A 10 1.983 -3.491 3.186 1.00 0.00 C ATOM 136 C VAL A 10 1.715 -4.842 2.571 1.00 0.00 C ATOM 137 O VAL A 10 1.546 -5.833 3.275 1.00 0.00 O ATOM 138 CB VAL A 10 0.792 -2.521 3.134 1.00 0.00 C ATOM 139 CG1 VAL A 10 0.066 -2.411 1.772 1.00 0.00 C ATOM 140 CG2 VAL A 10 -0.187 -2.831 4.286 1.00 0.00 C ATOM 0 H VAL A 10 3.147 -3.000 1.538 1.00 0.00 H new ATOM 0 HA VAL A 10 2.146 -3.627 4.255 1.00 0.00 H new ATOM 0 HB VAL A 10 1.221 -1.528 3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.756 -1.699 1.854 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.768 -2.069 1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.327 -3.388 1.489 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.029 -2.140 4.244 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.551 -3.854 4.189 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.327 -2.719 5.241 1.00 0.00 H new ATOM 150 N CYS A 11 1.690 -4.889 1.215 1.00 0.00 N ATOM 151 CA CYS A 11 1.474 -6.062 0.384 1.00 0.00 C ATOM 152 C CYS A 11 2.767 -6.442 -0.310 1.00 0.00 C ATOM 153 O CYS A 11 2.797 -7.380 -1.100 1.00 0.00 O ATOM 154 CB CYS A 11 0.376 -5.829 -0.687 1.00 0.00 C ATOM 155 SG CYS A 11 -1.302 -5.651 -0.010 1.00 0.00 S ATOM 0 H CYS A 11 1.831 -4.048 0.655 1.00 0.00 H new ATOM 0 HA CYS A 11 1.140 -6.866 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.623 -4.932 -1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.386 -6.663 -1.388 1.00 0.00 H new ATOM 160 N GLN A 12 3.878 -5.723 -0.009 1.00 0.00 N ATOM 161 CA GLN A 12 5.247 -6.019 -0.407 1.00 0.00 C ATOM 162 C GLN A 12 5.922 -6.765 0.730 1.00 0.00 C ATOM 163 O GLN A 12 6.799 -7.602 0.518 1.00 0.00 O ATOM 164 CB GLN A 12 5.994 -4.692 -0.708 1.00 0.00 C ATOM 165 CG GLN A 12 7.473 -4.823 -1.116 1.00 0.00 C ATOM 166 CD GLN A 12 8.053 -3.429 -1.384 1.00 0.00 C ATOM 167 OE1 GLN A 12 8.759 -2.872 -0.536 1.00 0.00 O ATOM 168 NE2 GLN A 12 7.739 -2.866 -2.589 1.00 0.00 N ATOM 0 H GLN A 12 3.821 -4.873 0.552 1.00 0.00 H new ATOM 0 HA GLN A 12 5.263 -6.634 -1.306 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.463 -4.173 -1.506 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.937 -4.058 0.177 1.00 0.00 H new ATOM 0 HG2 GLN A 12 8.037 -5.318 -0.326 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.562 -5.444 -2.008 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.151 -3.373 -3.251 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.092 -1.939 -2.826 1.00 0.00 H new ATOM 177 N ARG A 13 5.474 -6.457 1.978 1.00 0.00 N ATOM 178 CA ARG A 13 5.911 -6.984 3.258 1.00 0.00 C ATOM 179 C ARG A 13 5.212 -8.289 3.607 1.00 0.00 C ATOM 180 O ARG A 13 5.769 -9.125 4.317 1.00 0.00 O ATOM 181 CB ARG A 13 5.649 -5.919 4.356 1.00 0.00 C ATOM 182 CG ARG A 13 6.269 -6.199 5.736 1.00 0.00 C ATOM 183 CD ARG A 13 6.084 -5.013 6.695 1.00 0.00 C ATOM 184 NE ARG A 13 6.727 -5.356 8.011 1.00 0.00 N ATOM 185 CZ ARG A 13 6.763 -4.491 9.072 1.00 0.00 C ATOM 186 NH1 ARG A 13 6.205 -3.249 8.982 1.00 0.00 N ATOM 187 NH2 ARG A 13 7.365 -4.878 10.234 1.00 0.00 N ATOM 0 H ARG A 13 4.731 -5.769 2.101 1.00 0.00 H new ATOM 0 HA ARG A 13 6.977 -7.203 3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.025 -4.960 4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.571 -5.813 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.811 -7.090 6.166 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.332 -6.411 5.621 1.00 0.00 H new ATOM 0 HD2 ARG A 13 6.536 -4.114 6.276 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.024 -4.802 6.835 1.00 0.00 H new ATOM 0 HE ARG A 13 7.156 -6.275 8.118 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.753 -2.954 8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.239 -2.615 9.781 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.784 -5.805 10.307 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.396 -4.240 11.029 1.00 0.00 H new ATOM 201 N LEU A 14 3.962 -8.488 3.093 1.00 0.00 N ATOM 202 CA LEU A 14 3.140 -9.672 3.300 1.00 0.00 C ATOM 203 C LEU A 14 3.191 -10.562 2.077 1.00 0.00 C ATOM 204 O LEU A 14 3.442 -11.759 2.201 1.00 0.00 O ATOM 205 CB LEU A 14 1.660 -9.337 3.639 1.00 0.00 C ATOM 206 CG LEU A 14 1.468 -8.605 4.993 1.00 0.00 C ATOM 207 CD1 LEU A 14 0.002 -8.161 5.165 1.00 0.00 C ATOM 208 CD2 LEU A 14 1.930 -9.441 6.204 1.00 0.00 C ATOM 0 H LEU A 14 3.503 -7.791 2.506 1.00 0.00 H new ATOM 0 HA LEU A 14 3.557 -10.191 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.248 -8.718 2.842 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.084 -10.262 3.654 1.00 0.00 H new ATOM 0 HG LEU A 14 2.109 -7.724 4.964 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.113 -7.649 6.120 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.270 -7.484 4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -0.648 -9.035 5.141 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.769 -8.873 7.121 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.358 -10.368 6.246 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.990 -9.674 6.102 1.00 0.00 H new ATOM 220 N HIS A 15 2.933 -9.995 0.860 1.00 0.00 N ATOM 221 CA HIS A 15 2.846 -10.725 -0.397 1.00 0.00 C ATOM 222 C HIS A 15 4.088 -10.429 -1.227 1.00 0.00 C ATOM 223 O HIS A 15 5.199 -10.591 -0.722 1.00 0.00 O ATOM 224 CB HIS A 15 1.503 -10.465 -1.136 1.00 0.00 C ATOM 225 CG HIS A 15 0.314 -10.482 -0.212 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.032 -11.541 0.601 1.00 0.00 N ATOM 227 CD2 HIS A 15 -0.613 -9.514 0.029 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.136 -11.158 1.292 1.00 0.00 C ATOM 229 NE2 HIS A 15 -1.526 -9.938 0.977 1.00 0.00 N ATOM 0 H HIS A 15 2.780 -8.993 0.748 1.00 0.00 H new ATOM 0 HA HIS A 15 2.832 -11.797 -0.202 1.00 0.00 H new ATOM 0 HB2 HIS A 15 1.552 -9.499 -1.639 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.367 -11.221 -1.909 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.632 -8.548 -0.454 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.638 -11.781 2.017 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.323 -9.422 1.350 1.00 0.00 H new ATOM 237 N ASN A 16 3.952 -10.019 -2.522 1.00 0.00 N ATOM 238 CA ASN A 16 5.056 -9.960 -3.466 1.00 0.00 C ATOM 239 C ASN A 16 4.762 -8.882 -4.485 1.00 0.00 C ATOM 240 O ASN A 16 5.080 -9.038 -5.663 1.00 0.00 O ATOM 241 CB ASN A 16 5.229 -11.298 -4.263 1.00 0.00 C ATOM 242 CG ASN A 16 5.688 -12.451 -3.353 1.00 0.00 C ATOM 243 OD1 ASN A 16 6.799 -12.414 -2.813 1.00 0.00 O ATOM 244 ND2 ASN A 16 4.809 -13.487 -3.196 1.00 0.00 N ATOM 0 H ASN A 16 3.060 -9.724 -2.920 1.00 0.00 H new ATOM 0 HA ASN A 16 5.962 -9.765 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.284 -11.563 -4.737 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.957 -11.154 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.058 -14.283 -2.608 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.904 -13.464 -3.667 1.00 0.00 H new ATOM 251 N THR A 17 4.134 -7.749 -4.068 1.00 0.00 N ATOM 252 CA THR A 17 3.710 -6.669 -4.936 1.00 0.00 C ATOM 253 C THR A 17 4.569 -5.460 -4.607 1.00 0.00 C ATOM 254 O THR A 17 5.631 -5.596 -4.001 1.00 0.00 O ATOM 255 CB THR A 17 2.194 -6.460 -4.878 1.00 0.00 C ATOM 256 OG1 THR A 17 1.714 -6.130 -3.583 1.00 0.00 O ATOM 257 CG2 THR A 17 1.510 -7.766 -5.354 1.00 0.00 C ATOM 0 H THR A 17 3.913 -7.579 -3.087 1.00 0.00 H new ATOM 0 HA THR A 17 3.873 -6.900 -5.989 1.00 0.00 H new ATOM 0 HB THR A 17 1.955 -5.613 -5.521 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.155 -6.697 -2.916 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.428 -7.642 -5.322 1.00 0.00 H new ATOM 0 HG22 THR A 17 1.820 -7.988 -6.375 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.801 -8.588 -4.700 1.00 0.00 H new ATOM 265 N SER A 18 4.143 -4.252 -5.047 1.00 0.00 N ATOM 266 CA SER A 18 4.959 -3.052 -5.072 1.00 0.00 C ATOM 267 C SER A 18 4.270 -1.956 -4.287 1.00 0.00 C ATOM 268 O SER A 18 4.288 -1.946 -3.057 1.00 0.00 O ATOM 269 CB SER A 18 5.303 -2.657 -6.544 1.00 0.00 C ATOM 270 OG SER A 18 6.303 -1.645 -6.643 1.00 0.00 O ATOM 0 H SER A 18 3.198 -4.100 -5.399 1.00 0.00 H new ATOM 0 HA SER A 18 5.917 -3.232 -4.584 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.641 -3.544 -7.080 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.396 -2.310 -7.040 1.00 0.00 H new ATOM 0 HG SER A 18 6.473 -1.445 -7.587 1.00 0.00 H new ATOM 276 N LYS A 19 3.682 -0.987 -5.031 1.00 0.00 N ATOM 277 CA LYS A 19 3.209 0.322 -4.614 1.00 0.00 C ATOM 278 C LYS A 19 1.780 0.270 -4.103 1.00 0.00 C ATOM 279 O LYS A 19 1.153 -0.787 -4.072 1.00 0.00 O ATOM 280 CB LYS A 19 3.347 1.302 -5.816 1.00 0.00 C ATOM 281 CG LYS A 19 3.553 2.786 -5.459 1.00 0.00 C ATOM 282 CD LYS A 19 3.777 3.667 -6.697 1.00 0.00 C ATOM 283 CE LYS A 19 4.013 5.140 -6.340 1.00 0.00 C ATOM 284 NZ LYS A 19 4.190 5.963 -7.558 1.00 0.00 N ATOM 0 H LYS A 19 3.520 -1.133 -6.027 1.00 0.00 H new ATOM 0 HA LYS A 19 3.817 0.675 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.187 0.977 -6.429 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.452 1.218 -6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.682 3.148 -4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.410 2.880 -4.792 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.634 3.291 -7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.910 3.591 -7.354 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.169 5.517 -5.762 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.896 5.227 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.348 6.955 -7.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.010 5.616 -8.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.336 5.897 -8.148 1.00 0.00 H new ATOM 298 N GLY A 20 1.242 1.432 -3.675 1.00 0.00 N ATOM 299 CA GLY A 20 -0.098 1.542 -3.165 1.00 0.00 C ATOM 300 C GLY A 20 -0.394 2.982 -2.922 1.00 0.00 C ATOM 301 O GLY A 20 0.461 3.852 -3.075 1.00 0.00 O ATOM 0 H GLY A 20 1.750 2.317 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.810 1.124 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.200 0.973 -2.241 1.00 0.00 H new ATOM 305 N TRP A 21 -1.650 3.256 -2.499 1.00 0.00 N ATOM 306 CA TRP A 21 -2.091 4.525 -1.988 1.00 0.00 C ATOM 307 C TRP A 21 -3.124 4.186 -0.946 1.00 0.00 C ATOM 308 O TRP A 21 -3.540 3.038 -0.815 1.00 0.00 O ATOM 309 CB TRP A 21 -2.629 5.498 -3.076 1.00 0.00 C ATOM 310 CG TRP A 21 -3.678 4.959 -4.042 1.00 0.00 C ATOM 311 CD1 TRP A 21 -5.038 4.956 -3.894 1.00 0.00 C ATOM 312 CD2 TRP A 21 -3.407 4.320 -5.303 1.00 0.00 C ATOM 313 NE1 TRP A 21 -5.635 4.341 -4.969 1.00 0.00 N ATOM 314 CE2 TRP A 21 -4.653 3.935 -5.845 1.00 0.00 C ATOM 315 CE3 TRP A 21 -2.218 4.055 -5.976 1.00 0.00 C ATOM 316 CZ2 TRP A 21 -4.727 3.263 -7.060 1.00 0.00 C ATOM 317 CZ3 TRP A 21 -2.295 3.388 -7.207 1.00 0.00 C ATOM 318 CH2 TRP A 21 -3.530 2.992 -7.739 1.00 0.00 C ATOM 0 H TRP A 21 -2.393 2.557 -2.515 1.00 0.00 H new ATOM 0 HA TRP A 21 -1.253 5.082 -1.569 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -3.051 6.367 -2.572 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -1.780 5.850 -3.662 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -5.568 5.377 -3.052 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.638 4.208 -5.096 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.266 4.354 -5.563 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -5.679 2.958 -7.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -1.388 3.176 -7.754 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.560 2.471 -8.685 1.00 0.00 H new ATOM 329 N CYS A 22 -3.555 5.206 -0.167 1.00 0.00 N ATOM 330 CA CYS A 22 -4.453 5.074 0.961 1.00 0.00 C ATOM 331 C CYS A 22 -5.803 5.630 0.563 1.00 0.00 C ATOM 332 O CYS A 22 -5.922 6.799 0.201 1.00 0.00 O ATOM 333 CB CYS A 22 -3.870 5.841 2.182 1.00 0.00 C ATOM 334 SG CYS A 22 -4.764 5.649 3.764 1.00 0.00 S ATOM 0 H CYS A 22 -3.265 6.171 -0.328 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.566 4.027 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.840 5.516 2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.837 6.902 1.935 1.00 0.00 H new ATOM 339 N ASP A 23 -6.859 4.777 0.677 1.00 0.00 N ATOM 340 CA ASP A 23 -8.262 5.127 0.593 1.00 0.00 C ATOM 341 C ASP A 23 -8.780 5.020 2.018 1.00 0.00 C ATOM 342 O ASP A 23 -8.043 4.633 2.926 1.00 0.00 O ATOM 343 CB ASP A 23 -8.997 4.166 -0.391 1.00 0.00 C ATOM 344 CG ASP A 23 -8.787 4.572 -1.859 1.00 0.00 C ATOM 345 OD1 ASP A 23 -8.108 5.598 -2.127 1.00 0.00 O ATOM 346 OD2 ASP A 23 -9.324 3.846 -2.738 1.00 0.00 O ATOM 0 H ASP A 23 -6.722 3.779 0.838 1.00 0.00 H new ATOM 0 HA ASP A 23 -8.431 6.129 0.199 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.636 3.149 -0.241 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -10.063 4.162 -0.165 1.00 0.00 H new ATOM 351 N HIS A 24 -10.072 5.386 2.264 1.00 0.00 N ATOM 352 CA HIS A 24 -10.687 5.513 3.585 1.00 0.00 C ATOM 353 C HIS A 24 -11.334 4.225 4.078 1.00 0.00 C ATOM 354 O HIS A 24 -12.233 4.245 4.917 1.00 0.00 O ATOM 355 CB HIS A 24 -11.726 6.666 3.597 1.00 0.00 C ATOM 356 CG HIS A 24 -11.132 7.988 3.184 1.00 0.00 C ATOM 357 ND1 HIS A 24 -11.872 9.036 2.680 1.00 0.00 N ATOM 358 CD2 HIS A 24 -9.851 8.444 3.258 1.00 0.00 C ATOM 359 CE1 HIS A 24 -11.008 10.060 2.466 1.00 0.00 C ATOM 360 NE2 HIS A 24 -9.770 9.747 2.803 1.00 0.00 N ATOM 0 H HIS A 24 -10.722 5.605 1.509 1.00 0.00 H new ATOM 0 HA HIS A 24 -9.874 5.742 4.275 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.548 6.416 2.926 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.148 6.759 4.598 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.014 7.867 3.622 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -11.299 11.020 2.066 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.939 10.335 2.741 1.00 0.00 H new ATOM 368 N ARG A 25 -10.845 3.072 3.556 1.00 0.00 N ATOM 369 CA ARG A 25 -11.198 1.714 3.898 1.00 0.00 C ATOM 370 C ARG A 25 -9.966 1.048 4.468 1.00 0.00 C ATOM 371 O ARG A 25 -10.023 0.369 5.491 1.00 0.00 O ATOM 372 CB ARG A 25 -11.672 0.927 2.647 1.00 0.00 C ATOM 373 CG ARG A 25 -12.802 1.655 1.901 1.00 0.00 C ATOM 374 CD ARG A 25 -13.421 0.831 0.761 1.00 0.00 C ATOM 375 NE ARG A 25 -12.391 0.552 -0.305 1.00 0.00 N ATOM 376 CZ ARG A 25 -12.068 1.425 -1.311 1.00 0.00 C ATOM 377 NH1 ARG A 25 -12.651 2.656 -1.396 1.00 0.00 N ATOM 378 NH2 ARG A 25 -11.147 1.053 -2.245 1.00 0.00 N ATOM 0 H ARG A 25 -10.134 3.096 2.825 1.00 0.00 H new ATOM 0 HA ARG A 25 -12.015 1.722 4.620 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.829 0.778 1.972 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -12.016 -0.062 2.950 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -13.584 1.919 2.613 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.414 2.588 1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -13.812 -0.108 1.153 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -14.264 1.371 0.329 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.904 -0.344 -0.275 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.342 2.942 -0.702 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.396 3.290 -2.153 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.707 0.134 -2.190 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.898 1.693 -2.999 1.00 0.00 H new ATOM 392 N GLY A 26 -8.820 1.235 3.768 1.00 0.00 N ATOM 393 CA GLY A 26 -7.557 0.617 4.082 1.00 0.00 C ATOM 394 C GLY A 26 -6.634 0.995 2.972 1.00 0.00 C ATOM 395 O GLY A 26 -6.815 2.013 2.306 1.00 0.00 O ATOM 0 H GLY A 26 -8.773 1.842 2.950 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.178 0.967 5.042 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.659 -0.466 4.155 1.00 0.00 H new ATOM 399 N CYS A 27 -5.602 0.145 2.736 1.00 0.00 N ATOM 400 CA CYS A 27 -4.614 0.279 1.676 1.00 0.00 C ATOM 401 C CYS A 27 -5.080 -0.383 0.395 1.00 0.00 C ATOM 402 O CYS A 27 -5.715 -1.437 0.396 1.00 0.00 O ATOM 403 CB CYS A 27 -3.244 -0.363 2.054 1.00 0.00 C ATOM 404 SG CYS A 27 -2.219 0.681 3.126 1.00 0.00 S ATOM 0 H CYS A 27 -5.444 -0.681 3.313 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.491 1.353 1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.425 -1.315 2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.692 -0.583 1.140 1.00 0.00 H new ATOM 409 N ILE A 28 -4.670 0.254 -0.735 1.00 0.00 N ATOM 410 CA ILE A 28 -4.696 -0.220 -2.106 1.00 0.00 C ATOM 411 C ILE A 28 -3.326 -0.825 -2.358 1.00 0.00 C ATOM 412 O ILE A 28 -2.317 -0.246 -1.966 1.00 0.00 O ATOM 413 CB ILE A 28 -4.992 0.919 -3.090 1.00 0.00 C ATOM 414 CG1 ILE A 28 -6.337 1.606 -2.730 1.00 0.00 C ATOM 415 CG2 ILE A 28 -4.971 0.420 -4.553 1.00 0.00 C ATOM 416 CD1 ILE A 28 -7.589 0.784 -3.040 1.00 0.00 C ATOM 0 H ILE A 28 -4.281 1.196 -0.681 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.489 -0.952 -2.256 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.202 1.665 -3.003 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -6.332 1.844 -1.666 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.400 2.552 -3.268 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.184 1.252 -5.224 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -3.987 0.011 -4.784 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -5.726 -0.355 -4.684 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -8.476 1.349 -2.753 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -7.627 0.567 -4.108 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -7.558 -0.151 -2.481 1.00 0.00 H new ATOM 428 N CYS A 29 -3.275 -2.023 -2.996 1.00 0.00 N ATOM 429 CA CYS A 29 -2.070 -2.771 -3.267 1.00 0.00 C ATOM 430 C CYS A 29 -2.015 -3.006 -4.758 1.00 0.00 C ATOM 431 O CYS A 29 -2.855 -3.713 -5.315 1.00 0.00 O ATOM 432 CB CYS A 29 -2.081 -4.122 -2.511 1.00 0.00 C ATOM 433 SG CYS A 29 -1.890 -3.849 -0.725 1.00 0.00 S ATOM 0 H CYS A 29 -4.114 -2.491 -3.338 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.195 -2.216 -2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.015 -4.648 -2.707 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.274 -4.757 -2.877 1.00 0.00 H new ATOM 438 N GLU A 30 -0.993 -2.408 -5.432 1.00 0.00 N ATOM 439 CA GLU A 30 -0.705 -2.537 -6.850 1.00 0.00 C ATOM 440 C GLU A 30 0.592 -3.299 -6.986 1.00 0.00 C ATOM 441 O GLU A 30 1.476 -3.190 -6.139 1.00 0.00 O ATOM 442 CB GLU A 30 -0.550 -1.160 -7.554 1.00 0.00 C ATOM 443 CG GLU A 30 -1.787 -0.249 -7.431 1.00 0.00 C ATOM 444 CD GLU A 30 -3.004 -0.897 -8.091 1.00 0.00 C ATOM 445 OE1 GLU A 30 -2.952 -1.131 -9.328 1.00 0.00 O ATOM 446 OE2 GLU A 30 -4.003 -1.161 -7.369 1.00 0.00 O ATOM 0 H GLU A 30 -0.327 -1.797 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.539 -3.053 -7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 30 0.312 -0.643 -7.132 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -0.337 -1.326 -8.610 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.998 -0.054 -6.380 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.583 0.714 -7.899 1.00 0.00 H new ATOM 453 N SER A 31 0.719 -4.081 -8.084 1.00 0.00 N ATOM 454 CA SER A 31 1.864 -4.915 -8.405 1.00 0.00 C ATOM 455 C SER A 31 2.921 -4.109 -9.181 1.00 0.00 C ATOM 456 O SER A 31 4.120 -4.484 -9.090 1.00 0.00 O ATOM 457 CB SER A 31 1.475 -6.122 -9.288 1.00 0.00 C ATOM 458 OG SER A 31 0.521 -6.942 -8.625 1.00 0.00 O ATOM 459 OXT SER A 31 2.544 -3.143 -9.897 1.00 0.00 O ATOM 0 H SER A 31 -0.015 -4.139 -8.790 1.00 0.00 H new ATOM 0 HA SER A 31 2.258 -5.268 -7.452 1.00 0.00 H new ATOM 0 HB2 SER A 31 1.064 -5.770 -10.234 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.363 -6.707 -9.525 1.00 0.00 H new ATOM 0 HG SER A 31 0.285 -7.700 -9.200 1.00 0.00 H new