USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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+ -140:sc= 0.237 (180deg=0.0106) USER MOD Single : A 4 LYS NZ :NH3+ -109:sc= 0.505 (180deg=-0.00101) USER MOD Single : A 6 ASN :FLIP amide:sc= 0.512 F(o=0,f=0.51) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0193 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 177:sc= 0.575 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.464 1.833 -6.125 1.00 0.00 N ATOM 2 CA CYS A 1 6.419 2.066 -5.104 1.00 0.00 C ATOM 3 C CYS A 1 5.204 2.850 -5.665 1.00 0.00 C ATOM 4 O CYS A 1 5.033 3.060 -6.872 1.00 0.00 O ATOM 5 CB CYS A 1 7.056 2.713 -3.865 1.00 0.00 C ATOM 6 SG CYS A 1 7.840 4.284 -4.231 1.00 0.00 S ATOM 0 H1 CYS A 1 7.849 0.873 -6.015 1.00 0.00 H new ATOM 0 H2 CYS A 1 7.051 1.933 -7.074 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.228 2.528 -6.005 1.00 0.00 H new ATOM 0 HA CYS A 1 5.998 1.108 -4.799 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.290 2.862 -3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.795 2.032 -3.444 1.00 0.00 H new ATOM 13 N ILE A 2 4.330 3.215 -4.715 1.00 0.00 N ATOM 14 CA ILE A 2 3.016 3.845 -4.987 1.00 0.00 C ATOM 15 C ILE A 2 2.875 5.251 -4.293 1.00 0.00 C ATOM 16 O ILE A 2 3.301 5.377 -3.141 1.00 0.00 O ATOM 17 CB ILE A 2 1.868 2.878 -4.554 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.925 1.456 -5.196 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.436 3.439 -4.799 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.140 0.440 -4.378 1.00 0.00 C ATOM 0 H ILE A 2 4.513 3.082 -3.720 1.00 0.00 H new ATOM 0 HA ILE A 2 2.942 4.025 -6.060 1.00 0.00 H new ATOM 0 HB ILE A 2 2.055 2.791 -3.484 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.524 1.497 -6.209 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.963 1.134 -5.277 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.302 2.707 -4.472 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.306 4.363 -4.235 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.301 3.640 -5.862 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.202 -0.538 -4.855 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.558 0.381 -3.373 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.096 0.749 -4.319 1.00 0.00 H new ATOM 32 N PRO A 3 2.222 6.299 -4.894 1.00 0.00 N ATOM 33 CA PRO A 3 1.942 7.596 -4.204 1.00 0.00 C ATOM 34 C PRO A 3 0.973 7.457 -2.979 1.00 0.00 C ATOM 35 O PRO A 3 0.453 6.368 -2.718 1.00 0.00 O ATOM 36 CB PRO A 3 1.320 8.455 -5.331 1.00 0.00 C ATOM 37 CG PRO A 3 1.627 7.748 -6.651 1.00 0.00 C ATOM 38 CD PRO A 3 1.712 6.271 -6.278 1.00 0.00 C ATOM 0 HA PRO A 3 2.840 8.028 -3.763 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.244 8.557 -5.189 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.739 9.461 -5.325 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.845 7.927 -7.389 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.562 8.103 -7.084 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.739 5.784 -6.338 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.382 5.726 -6.943 1.00 0.00 H new ATOM 46 N LYS A 4 0.702 8.546 -2.231 1.00 0.00 N ATOM 47 CA LYS A 4 -0.249 8.486 -1.084 1.00 0.00 C ATOM 48 C LYS A 4 -1.713 8.571 -1.570 1.00 0.00 C ATOM 49 O LYS A 4 -2.086 9.266 -2.520 1.00 0.00 O ATOM 50 CB LYS A 4 0.045 9.538 -0.004 1.00 0.00 C ATOM 51 CG LYS A 4 -0.131 8.941 1.421 1.00 0.00 C ATOM 52 CD LYS A 4 -0.282 10.077 2.413 1.00 0.00 C ATOM 53 CE LYS A 4 -0.343 9.723 3.910 1.00 0.00 C ATOM 54 NZ LYS A 4 0.990 9.510 4.503 1.00 0.00 N ATOM 0 H LYS A 4 1.115 9.465 -2.390 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.102 7.515 -0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.062 9.911 -0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.623 10.390 -0.130 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.007 8.293 1.453 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.730 8.325 1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.552 10.763 2.265 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.192 10.622 2.161 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.851 10.524 4.447 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.942 8.822 4.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.120 8.499 4.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.722 9.823 3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.070 10.057 5.384 1.00 0.00 H new ATOM 68 N TRP A 5 -2.507 7.785 -0.839 1.00 0.00 N ATOM 69 CA TRP A 5 -3.955 7.516 -1.101 1.00 0.00 C ATOM 70 C TRP A 5 -4.211 7.005 -2.559 1.00 0.00 C ATOM 71 O TRP A 5 -5.008 7.534 -3.339 1.00 0.00 O ATOM 72 CB TRP A 5 -4.846 8.730 -0.688 1.00 0.00 C ATOM 73 CG TRP A 5 -4.856 8.905 0.840 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.731 9.355 1.556 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.652 8.260 1.771 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.785 9.001 2.909 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.992 8.327 3.027 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.805 7.449 1.608 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.496 7.595 4.129 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.292 6.754 2.716 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.648 6.826 3.957 1.00 0.00 C ATOM 0 H TRP A 5 -2.163 7.292 -0.015 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.261 6.691 -0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.472 9.639 -1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.864 8.579 -1.048 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.918 9.910 1.112 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.098 9.193 3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.294 7.371 0.648 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.998 7.631 5.086 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -8.181 6.150 2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.050 6.277 4.796 1.00 0.00 H new ATOM 92 N ASN A 6 -3.452 5.944 -2.869 1.00 0.00 N ATOM 93 CA ASN A 6 -3.391 5.278 -4.181 1.00 0.00 C ATOM 94 C ASN A 6 -3.265 3.779 -3.871 1.00 0.00 C ATOM 95 O ASN A 6 -2.497 3.331 -3.014 1.00 0.00 O ATOM 96 CB ASN A 6 -2.230 5.793 -5.077 1.00 0.00 C ATOM 97 CG ASN A 6 -2.494 7.119 -5.808 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.655 7.076 -7.120 1.00 0.00 O flip ATOM 99 ND2 ASN A 6 -2.530 8.193 -5.208 1.00 0.00 N flip ATOM 0 H ASN A 6 -2.837 5.507 -2.183 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.284 5.496 -4.767 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.341 5.911 -4.457 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.001 5.029 -5.820 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.405 8.216 -4.196 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.685 9.060 -5.723 1.00 0.00 H new ATOM 106 N ARG A 7 -4.027 3.008 -4.649 1.00 0.00 N ATOM 107 CA ARG A 7 -4.202 1.567 -4.434 1.00 0.00 C ATOM 108 C ARG A 7 -2.912 0.696 -4.463 1.00 0.00 C ATOM 109 O ARG A 7 -2.055 0.852 -5.337 1.00 0.00 O ATOM 110 CB ARG A 7 -5.279 1.080 -5.432 1.00 0.00 C ATOM 111 CG ARG A 7 -5.648 -0.382 -5.155 1.00 0.00 C ATOM 112 CD ARG A 7 -6.961 -0.873 -5.812 1.00 0.00 C ATOM 113 NE ARG A 7 -7.987 -1.298 -4.822 1.00 0.00 N ATOM 114 CZ ARG A 7 -8.811 -0.467 -4.151 1.00 0.00 C ATOM 115 NH1 ARG A 7 -8.826 0.855 -4.306 1.00 0.00 N ATOM 116 NH2 ARG A 7 -9.653 -0.996 -3.283 1.00 0.00 N ATOM 0 H ARG A 7 -4.544 3.367 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.523 1.430 -3.401 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.167 1.707 -5.352 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.909 1.181 -6.452 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.831 -1.016 -5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.728 -0.521 -4.077 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.371 -0.075 -6.431 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.738 -1.708 -6.476 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.074 -2.297 -4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.187 1.298 -4.966 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.477 1.425 -3.765 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.667 -2.005 -3.136 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.290 -0.396 -2.759 1.00 0.00 H new ATOM 130 N CYS A 8 -2.874 -0.249 -3.499 1.00 0.00 N ATOM 131 CA CYS A 8 -1.819 -1.268 -3.381 1.00 0.00 C ATOM 132 C CYS A 8 -2.437 -2.699 -3.300 1.00 0.00 C ATOM 133 O CYS A 8 -3.660 -2.887 -3.273 1.00 0.00 O ATOM 134 CB CYS A 8 -0.912 -0.885 -2.186 1.00 0.00 C ATOM 135 SG CYS A 8 -1.654 -1.056 -0.585 1.00 0.00 S ATOM 0 H CYS A 8 -3.587 -0.323 -2.773 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.189 -1.296 -4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.015 -1.503 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.592 0.149 -2.311 1.00 0.00 H new ATOM 140 N GLY A 9 -1.566 -3.722 -3.299 1.00 0.00 N ATOM 141 CA GLY A 9 -1.990 -5.120 -3.179 1.00 0.00 C ATOM 142 C GLY A 9 -0.797 -6.092 -3.113 1.00 0.00 C ATOM 143 O GLY A 9 -0.579 -6.752 -4.126 1.00 0.00 O ATOM 0 H GLY A 9 -0.557 -3.601 -3.381 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.600 -5.236 -2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.620 -5.380 -4.029 1.00 0.00 H new ATOM 147 N PRO A 10 -0.023 -6.250 -1.999 1.00 0.00 N ATOM 148 CA PRO A 10 1.199 -7.104 -1.959 1.00 0.00 C ATOM 149 C PRO A 10 1.119 -8.611 -2.243 1.00 0.00 C ATOM 150 O PRO A 10 2.080 -9.185 -2.765 1.00 0.00 O ATOM 151 CB PRO A 10 1.719 -6.911 -0.520 1.00 0.00 C ATOM 152 CG PRO A 10 0.550 -6.332 0.277 1.00 0.00 C ATOM 153 CD PRO A 10 -0.245 -5.522 -0.739 1.00 0.00 C ATOM 0 HA PRO A 10 1.818 -6.776 -2.794 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.050 -7.858 -0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.575 -6.237 -0.502 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.059 -7.121 0.718 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.901 -5.705 1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.303 -5.479 -0.480 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.110 -4.493 -0.800 1.00 0.00 H new ATOM 161 N LYS A 11 0.013 -9.258 -1.860 1.00 0.00 N ATOM 162 CA LYS A 11 -0.237 -10.667 -2.206 1.00 0.00 C ATOM 163 C LYS A 11 -0.344 -10.923 -3.757 1.00 0.00 C ATOM 164 O LYS A 11 -0.177 -12.064 -4.195 1.00 0.00 O ATOM 165 CB LYS A 11 -1.516 -11.089 -1.458 1.00 0.00 C ATOM 166 CG LYS A 11 -1.549 -11.068 0.087 1.00 0.00 C ATOM 167 CD LYS A 11 -0.564 -12.039 0.773 1.00 0.00 C ATOM 168 CE LYS A 11 -0.539 -11.938 2.310 1.00 0.00 C ATOM 169 NZ LYS A 11 -1.768 -12.441 2.955 1.00 0.00 N ATOM 0 H LYS A 11 -0.729 -8.828 -1.307 1.00 0.00 H new ATOM 0 HA LYS A 11 0.614 -11.275 -1.898 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.324 -10.446 -1.808 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.756 -12.104 -1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.333 -10.055 0.426 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.560 -11.306 0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.824 -13.060 0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.439 -11.849 0.392 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.316 -12.498 2.689 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.389 -10.897 2.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.683 -12.343 3.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.585 -11.891 2.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.902 -13.443 2.712 1.00 0.00 H new ATOM 183 N MET A 12 -0.604 -9.857 -4.558 1.00 0.00 N ATOM 184 CA MET A 12 -0.618 -9.858 -6.018 1.00 0.00 C ATOM 185 C MET A 12 0.711 -9.230 -6.557 1.00 0.00 C ATOM 186 O MET A 12 1.543 -9.948 -7.115 1.00 0.00 O ATOM 187 CB MET A 12 -1.933 -9.159 -6.454 1.00 0.00 C ATOM 188 CG MET A 12 -2.246 -9.264 -7.948 1.00 0.00 C ATOM 189 SD MET A 12 -2.514 -10.988 -8.414 1.00 0.00 S ATOM 190 CE MET A 12 -2.823 -10.808 -10.182 1.00 0.00 C ATOM 0 H MET A 12 -0.818 -8.938 -4.171 1.00 0.00 H new ATOM 0 HA MET A 12 -0.631 -10.856 -6.457 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.761 -9.590 -5.892 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.876 -8.105 -6.181 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.133 -8.675 -8.183 1.00 0.00 H new ATOM 0 HG3 MET A 12 -1.423 -8.847 -8.529 1.00 0.00 H new ATOM 0 HE1 MET A 12 -3.008 -11.789 -10.621 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.694 -10.172 -10.336 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.954 -10.355 -10.659 1.00 0.00 H new ATOM 200 N ASP A 13 0.900 -7.905 -6.374 1.00 0.00 N ATOM 201 CA ASP A 13 2.043 -7.119 -6.918 1.00 0.00 C ATOM 202 C ASP A 13 3.415 -7.046 -6.209 1.00 0.00 C ATOM 203 O ASP A 13 4.425 -6.688 -6.823 1.00 0.00 O ATOM 204 CB ASP A 13 1.451 -5.712 -7.237 1.00 0.00 C ATOM 205 CG ASP A 13 0.931 -4.834 -6.070 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.502 -4.721 -4.984 1.00 0.00 O ATOM 207 OD2 ASP A 13 -0.241 -4.197 -6.386 1.00 0.00 O ATOM 0 H ASP A 13 0.251 -7.334 -5.833 1.00 0.00 H new ATOM 0 HA ASP A 13 2.400 -7.699 -7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.219 -5.143 -7.760 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.627 -5.853 -7.936 1.00 0.00 H new ATOM 213 N GLY A 14 3.416 -7.416 -4.947 1.00 0.00 N ATOM 214 CA GLY A 14 4.571 -7.365 -4.028 1.00 0.00 C ATOM 215 C GLY A 14 5.448 -6.109 -3.996 1.00 0.00 C ATOM 216 O GLY A 14 6.676 -6.206 -3.925 1.00 0.00 O ATOM 0 H GLY A 14 2.578 -7.781 -4.495 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.194 -7.527 -3.018 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.217 -8.210 -4.266 1.00 0.00 H new ATOM 220 N VAL A 15 4.778 -4.951 -4.027 1.00 0.00 N ATOM 221 CA VAL A 15 5.434 -3.647 -4.141 1.00 0.00 C ATOM 222 C VAL A 15 4.732 -2.629 -3.184 1.00 0.00 C ATOM 223 O VAL A 15 3.865 -1.876 -3.640 1.00 0.00 O ATOM 224 CB VAL A 15 5.507 -3.319 -5.677 1.00 0.00 C ATOM 225 CG1 VAL A 15 4.158 -3.087 -6.400 1.00 0.00 C ATOM 226 CG2 VAL A 15 6.424 -2.115 -5.942 1.00 0.00 C ATOM 0 H VAL A 15 3.761 -4.894 -3.973 1.00 0.00 H new ATOM 0 HA VAL A 15 6.466 -3.609 -3.793 1.00 0.00 H new ATOM 0 HB VAL A 15 5.913 -4.236 -6.104 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.342 -2.870 -7.452 1.00 0.00 H new ATOM 0 HG12 VAL A 15 3.542 -3.982 -6.317 1.00 0.00 H new ATOM 0 HG13 VAL A 15 3.639 -2.245 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 15 6.456 -1.911 -7.012 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.038 -1.241 -5.417 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.429 -2.338 -5.585 1.00 0.00 H new ATOM 236 N PRO A 16 5.097 -2.540 -1.866 1.00 0.00 N ATOM 237 CA PRO A 16 4.558 -1.511 -0.935 1.00 0.00 C ATOM 238 C PRO A 16 4.685 -0.023 -1.368 1.00 0.00 C ATOM 239 O PRO A 16 5.286 0.319 -2.390 1.00 0.00 O ATOM 240 CB PRO A 16 5.331 -1.808 0.364 1.00 0.00 C ATOM 241 CG PRO A 16 5.539 -3.313 0.335 1.00 0.00 C ATOM 242 CD PRO A 16 5.792 -3.629 -1.141 1.00 0.00 C ATOM 0 HA PRO A 16 3.473 -1.595 -0.865 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.281 -1.275 0.393 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.766 -1.500 1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.384 -3.610 0.956 1.00 0.00 H new ATOM 0 HG3 PRO A 16 4.664 -3.843 0.711 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.858 -3.643 -1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.395 -4.607 -1.413 1.00 0.00 H new ATOM 250 N CYS A 17 4.095 0.854 -0.549 1.00 0.00 N ATOM 251 CA CYS A 17 3.994 2.293 -0.840 1.00 0.00 C ATOM 252 C CYS A 17 5.333 3.053 -0.621 1.00 0.00 C ATOM 253 O CYS A 17 6.314 2.565 -0.047 1.00 0.00 O ATOM 254 CB CYS A 17 2.844 2.800 -0.022 1.00 0.00 C ATOM 255 SG CYS A 17 1.365 1.892 -0.481 1.00 0.00 S ATOM 0 H CYS A 17 3.671 0.587 0.339 1.00 0.00 H new ATOM 0 HA CYS A 17 3.799 2.474 -1.897 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.051 2.672 1.041 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.700 3.867 -0.193 1.00 0.00 H new ATOM 260 N CYS A 18 5.317 4.273 -1.160 1.00 0.00 N ATOM 261 CA CYS A 18 6.515 5.154 -1.231 1.00 0.00 C ATOM 262 C CYS A 18 6.870 5.834 0.103 1.00 0.00 C ATOM 263 O CYS A 18 6.092 6.672 0.544 1.00 0.00 O ATOM 264 CB CYS A 18 6.408 6.264 -2.310 1.00 0.00 C ATOM 265 SG CYS A 18 6.411 5.654 -4.003 1.00 0.00 S ATOM 0 H CYS A 18 4.479 4.691 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 18 7.308 4.457 -1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.492 6.831 -2.142 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.239 6.958 -2.185 1.00 0.00 H new ATOM 270 N GLU A 19 8.058 5.584 0.693 1.00 0.00 N ATOM 271 CA GLU A 19 8.500 6.240 1.970 1.00 0.00 C ATOM 272 C GLU A 19 8.300 7.798 1.969 1.00 0.00 C ATOM 273 O GLU A 19 8.699 8.421 0.976 1.00 0.00 O ATOM 274 CB GLU A 19 9.966 5.860 2.307 1.00 0.00 C ATOM 275 CG GLU A 19 10.076 4.471 2.967 1.00 0.00 C ATOM 276 CD GLU A 19 11.519 3.981 3.102 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.070 3.260 2.272 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.117 4.438 4.250 1.00 0.00 O ATOM 0 H GLU A 19 8.742 4.930 0.312 1.00 0.00 H new ATOM 0 HA GLU A 19 7.851 5.855 2.756 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.561 5.874 1.394 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.389 6.611 2.974 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.618 4.508 3.955 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.508 3.750 2.379 1.00 0.00 H new ATOM 286 N PRO A 20 7.682 8.462 2.990 1.00 0.00 N ATOM 287 CA PRO A 20 7.239 7.852 4.289 1.00 0.00 C ATOM 288 C PRO A 20 5.969 6.933 4.377 1.00 0.00 C ATOM 289 O PRO A 20 5.609 6.495 5.474 1.00 0.00 O ATOM 290 CB PRO A 20 6.973 9.154 5.083 1.00 0.00 C ATOM 291 CG PRO A 20 6.344 10.098 4.053 1.00 0.00 C ATOM 292 CD PRO A 20 7.170 9.836 2.799 1.00 0.00 C ATOM 0 HA PRO A 20 7.988 7.129 4.612 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.302 8.978 5.924 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.895 9.567 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.288 9.877 3.895 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.408 11.140 4.368 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.563 9.914 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.983 10.555 2.699 1.00 0.00 H new ATOM 300 N TYR A 21 5.315 6.638 3.246 1.00 0.00 N ATOM 301 CA TYR A 21 4.042 5.901 3.163 1.00 0.00 C ATOM 302 C TYR A 21 4.216 4.379 3.385 1.00 0.00 C ATOM 303 O TYR A 21 5.326 3.839 3.474 1.00 0.00 O ATOM 304 CB TYR A 21 3.337 6.183 1.786 1.00 0.00 C ATOM 305 CG TYR A 21 3.338 7.596 1.168 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.352 8.735 1.975 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.474 7.731 -0.217 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.556 9.993 1.417 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.705 8.988 -0.773 1.00 0.00 C ATOM 310 CZ TYR A 21 3.751 10.117 0.042 1.00 0.00 C ATOM 311 OH TYR A 21 3.975 11.352 -0.509 1.00 0.00 O ATOM 0 H TYR A 21 5.668 6.915 2.330 1.00 0.00 H new ATOM 0 HA TYR A 21 3.409 6.265 3.973 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.788 5.514 1.053 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.295 5.882 1.893 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.203 8.639 3.040 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.400 6.863 -0.855 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.563 10.870 2.047 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.849 9.087 -1.839 1.00 0.00 H new ATOM 0 HH TYR A 21 4.092 11.262 -1.478 1.00 0.00 H new ATOM 321 N THR A 22 3.061 3.707 3.456 1.00 0.00 N ATOM 322 CA THR A 22 3.017 2.237 3.551 1.00 0.00 C ATOM 323 C THR A 22 1.596 1.780 3.128 1.00 0.00 C ATOM 324 O THR A 22 0.558 2.255 3.598 1.00 0.00 O ATOM 325 CB THR A 22 3.337 1.623 4.938 1.00 0.00 C ATOM 326 OG1 THR A 22 4.213 2.417 5.735 1.00 0.00 O ATOM 327 CG2 THR A 22 3.923 0.201 4.879 1.00 0.00 C ATOM 0 H THR A 22 2.144 4.154 3.450 1.00 0.00 H new ATOM 0 HA THR A 22 3.813 1.878 2.898 1.00 0.00 H new ATOM 0 HB THR A 22 2.353 1.587 5.405 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.369 1.971 6.593 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.118 -0.154 5.891 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.212 -0.466 4.391 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.855 0.215 4.313 1.00 0.00 H new ATOM 335 N CYS A 23 1.639 0.733 2.322 1.00 0.00 N ATOM 336 CA CYS A 23 0.457 0.006 1.838 1.00 0.00 C ATOM 337 C CYS A 23 -0.414 -0.634 2.938 1.00 0.00 C ATOM 338 O CYS A 23 0.034 -1.549 3.640 1.00 0.00 O ATOM 339 CB CYS A 23 0.993 -1.115 0.921 1.00 0.00 C ATOM 340 SG CYS A 23 -0.352 -2.182 0.403 1.00 0.00 S ATOM 0 H CYS A 23 2.516 0.348 1.972 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.194 0.724 1.340 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.480 -0.680 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.748 -1.698 1.449 1.00 0.00 H new ATOM 345 N THR A 24 -1.672 -0.160 3.045 1.00 0.00 N ATOM 346 CA THR A 24 -2.667 -0.793 3.962 1.00 0.00 C ATOM 347 C THR A 24 -3.470 -2.005 3.358 1.00 0.00 C ATOM 348 O THR A 24 -4.480 -2.430 3.927 1.00 0.00 O ATOM 349 CB THR A 24 -3.578 0.328 4.580 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.916 -0.056 5.908 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.905 0.665 3.862 1.00 0.00 C ATOM 0 H THR A 24 -2.027 0.642 2.524 1.00 0.00 H new ATOM 0 HA THR A 24 -2.107 -1.279 4.761 1.00 0.00 H new ATOM 0 HB THR A 24 -2.971 1.229 4.491 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.484 0.632 6.313 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.422 1.456 4.406 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.694 1.001 2.847 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.536 -0.223 3.827 1.00 0.00 H new ATOM 359 N SER A 25 -2.975 -2.589 2.254 1.00 0.00 N ATOM 360 CA SER A 25 -3.657 -3.656 1.504 1.00 0.00 C ATOM 361 C SER A 25 -3.084 -5.084 1.792 1.00 0.00 C ATOM 362 O SER A 25 -2.100 -5.294 2.510 1.00 0.00 O ATOM 363 CB SER A 25 -3.503 -3.332 0.009 1.00 0.00 C ATOM 364 OG SER A 25 -4.305 -4.160 -0.814 1.00 0.00 O ATOM 0 H SER A 25 -2.075 -2.328 1.851 1.00 0.00 H new ATOM 0 HA SER A 25 -4.701 -3.682 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.769 -2.289 -0.162 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.457 -3.445 -0.277 1.00 0.00 H new ATOM 0 HG SER A 25 -4.209 -3.883 -1.749 1.00 0.00 H new ATOM 370 N ASP A 26 -3.764 -6.059 1.180 1.00 0.00 N ATOM 371 CA ASP A 26 -3.373 -7.484 1.108 1.00 0.00 C ATOM 372 C ASP A 26 -3.526 -7.750 -0.422 1.00 0.00 C ATOM 373 O ASP A 26 -2.540 -8.029 -1.099 1.00 0.00 O ATOM 374 CB ASP A 26 -4.177 -8.430 2.017 1.00 0.00 C ATOM 375 CG ASP A 26 -3.834 -8.323 3.507 1.00 0.00 C ATOM 376 OD1 ASP A 26 -4.450 -7.606 4.295 1.00 0.00 O ATOM 377 OD2 ASP A 26 -2.761 -9.108 3.848 1.00 0.00 O ATOM 0 H ASP A 26 -4.643 -5.875 0.697 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.373 -7.685 1.493 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.239 -8.224 1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.009 -9.457 1.691 1.00 0.00 H new ATOM 383 N TYR A 27 -4.749 -7.587 -0.960 1.00 0.00 N ATOM 384 CA TYR A 27 -5.081 -7.656 -2.383 1.00 0.00 C ATOM 385 C TYR A 27 -5.576 -6.312 -3.005 1.00 0.00 C ATOM 386 O TYR A 27 -5.152 -5.960 -4.109 1.00 0.00 O ATOM 387 CB TYR A 27 -6.110 -8.782 -2.567 1.00 0.00 C ATOM 388 CG TYR A 27 -5.500 -10.183 -2.770 1.00 0.00 C ATOM 389 CD1 TYR A 27 -4.945 -10.539 -4.005 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.442 -11.090 -1.706 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.331 -11.779 -4.167 1.00 0.00 C ATOM 392 CE2 TYR A 27 -4.840 -12.334 -1.874 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.284 -12.678 -3.105 1.00 0.00 C ATOM 394 OH TYR A 27 -3.668 -13.892 -3.263 1.00 0.00 O ATOM 0 H TYR A 27 -5.567 -7.395 -0.381 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.163 -7.867 -2.932 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.761 -8.807 -1.693 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.738 -8.546 -3.426 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.993 -9.850 -4.835 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.867 -10.824 -0.749 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.891 -12.043 -5.117 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.804 -13.032 -1.051 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.723 -14.398 -2.426 1.00 0.00 H new ATOM 404 N TYR A 28 -6.507 -5.608 -2.334 1.00 0.00 N ATOM 405 CA TYR A 28 -7.180 -4.406 -2.799 1.00 0.00 C ATOM 406 C TYR A 28 -7.338 -3.451 -1.577 1.00 0.00 C ATOM 407 O TYR A 28 -8.159 -3.669 -0.679 1.00 0.00 O ATOM 408 CB TYR A 28 -8.504 -4.841 -3.478 1.00 0.00 C ATOM 409 CG TYR A 28 -9.624 -5.552 -2.676 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.608 -6.943 -2.523 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.678 -4.816 -2.121 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.613 -7.584 -1.805 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.683 -5.458 -1.403 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.650 -6.842 -1.244 1.00 0.00 C ATOM 415 OH TYR A 28 -12.640 -7.474 -0.538 1.00 0.00 O ATOM 0 H TYR A 28 -6.818 -5.887 -1.404 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.623 -3.847 -3.551 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.946 -3.946 -3.916 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.236 -5.501 -4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.811 -7.522 -2.965 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.711 -3.744 -2.251 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.589 -8.657 -1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.488 -4.884 -0.969 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.285 -6.811 -0.214 1.00 0.00 H new ATOM 425 N GLY A 29 -6.506 -2.406 -1.549 1.00 0.00 N ATOM 426 CA GLY A 29 -6.429 -1.451 -0.434 1.00 0.00 C ATOM 427 C GLY A 29 -5.869 -0.120 -0.921 1.00 0.00 C ATOM 428 O GLY A 29 -6.306 0.387 -1.958 1.00 0.00 O ATOM 0 H GLY A 29 -5.858 -2.195 -2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.419 -1.302 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.795 -1.853 0.356 1.00 0.00 H new ATOM 432 N ASN A 30 -4.976 0.484 -0.124 1.00 0.00 N ATOM 433 CA ASN A 30 -4.342 1.784 -0.480 1.00 0.00 C ATOM 434 C ASN A 30 -3.245 2.283 0.501 1.00 0.00 C ATOM 435 O ASN A 30 -3.282 2.103 1.717 1.00 0.00 O ATOM 436 CB ASN A 30 -5.365 2.947 -0.730 1.00 0.00 C ATOM 437 CG ASN A 30 -6.574 3.093 0.219 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.468 3.591 1.339 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.733 2.638 -0.239 1.00 0.00 N ATOM 0 H ASN A 30 -4.670 0.103 0.771 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.850 1.533 -1.420 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -4.810 3.885 -0.704 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -5.752 2.833 -1.742 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.569 2.696 0.342 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.788 2.231 -1.172 1.00 0.00 H new ATOM 446 N CYS A 31 -2.292 3.006 -0.100 1.00 0.00 N ATOM 447 CA CYS A 31 -1.167 3.671 0.585 1.00 0.00 C ATOM 448 C CYS A 31 -1.587 4.751 1.611 1.00 0.00 C ATOM 449 O CYS A 31 -2.430 5.613 1.342 1.00 0.00 O ATOM 450 CB CYS A 31 -0.302 4.318 -0.495 1.00 0.00 C ATOM 451 SG CYS A 31 0.307 3.085 -1.625 1.00 0.00 S ATOM 0 H CYS A 31 -2.279 3.151 -1.109 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.638 2.912 1.161 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.884 5.062 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.535 4.842 -0.034 1.00 0.00 H new ATOM 456 N SER A 32 -0.967 4.666 2.792 1.00 0.00 N ATOM 457 CA SER A 32 -1.131 5.653 3.870 1.00 0.00 C ATOM 458 C SER A 32 0.136 5.607 4.749 1.00 0.00 C ATOM 459 O SER A 32 0.993 6.486 4.729 1.00 0.00 O ATOM 460 CB SER A 32 -2.434 5.448 4.651 1.00 0.00 C ATOM 461 OG SER A 32 -2.634 6.490 5.600 1.00 0.00 O ATOM 462 OXT SER A 32 0.209 4.484 5.541 1.00 0.00 O ATOM 0 H SER A 32 -0.331 3.905 3.031 1.00 0.00 H new ATOM 0 HA SER A 32 -1.230 6.656 3.454 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.275 5.417 3.959 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.407 4.486 5.163 1.00 0.00 H new ATOM 0 HG SER A 32 -3.473 6.336 6.083 1.00 0.00 H new