USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 197 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -63:sc= 1.13 USER MOD Set 1.2: A 22 SER OG : rot 69:sc= 1.24 USER MOD Set 1.3: A 27 LYS NZ :NH3+ -114:sc= 1.03 (180deg=-0.163) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.244 (180deg=-0.244) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -81:sc= -1.42! USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.223 K(o=0.22,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.744 6.666 5.363 1.00 0.00 N ATOM 2 CA GLY A 1 3.398 7.882 4.644 1.00 0.00 C ATOM 3 C GLY A 1 3.968 7.952 3.236 1.00 0.00 C ATOM 4 O GLY A 1 4.022 9.026 2.642 1.00 0.00 O ATOM 0 H2 GLY A 1 3.320 6.692 6.312 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.312 7.963 4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.754 8.741 5.212 1.00 0.00 H new ATOM 8 N LEU A 2 4.376 6.815 2.691 1.00 0.00 N ATOM 9 CA LEU A 2 4.930 6.766 1.344 1.00 0.00 C ATOM 10 C LEU A 2 4.344 5.591 0.569 1.00 0.00 C ATOM 11 O LEU A 2 4.467 4.438 0.981 1.00 0.00 O ATOM 12 CB LEU A 2 6.457 6.638 1.395 1.00 0.00 C ATOM 13 CG LEU A 2 7.203 7.836 1.986 1.00 0.00 C ATOM 14 CD1 LEU A 2 8.684 7.522 2.124 1.00 0.00 C ATOM 15 CD2 LEU A 2 7.004 9.071 1.117 1.00 0.00 C ATOM 0 H LEU A 2 4.334 5.911 3.162 1.00 0.00 H new ATOM 0 HA LEU A 2 4.668 7.694 0.836 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.710 5.752 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.823 6.469 0.382 1.00 0.00 H new ATOM 0 HG LEU A 2 6.796 8.040 2.976 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.201 8.384 2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.814 6.663 2.782 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.100 7.293 1.143 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.542 9.913 1.553 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.386 8.876 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.942 9.309 1.061 1.00 0.00 H new ATOM 27 N PRO A 3 3.700 5.864 -0.571 1.00 0.00 N ATOM 28 CA PRO A 3 3.094 4.827 -1.413 1.00 0.00 C ATOM 29 C PRO A 3 4.130 4.089 -2.265 1.00 0.00 C ATOM 30 O PRO A 3 3.950 3.911 -3.468 1.00 0.00 O ATOM 31 CB PRO A 3 2.140 5.626 -2.296 1.00 0.00 C ATOM 32 CG PRO A 3 2.781 6.964 -2.430 1.00 0.00 C ATOM 33 CD PRO A 3 3.512 7.214 -1.137 1.00 0.00 C ATOM 0 HA PRO A 3 2.609 4.046 -0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 3 2.008 5.151 -3.268 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.152 5.704 -1.843 1.00 0.00 H new ATOM 0 HG2 PRO A 3 3.469 6.983 -3.275 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.034 7.737 -2.610 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.466 7.713 -1.307 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.934 7.851 -0.468 1.00 0.00 H new ATOM 41 N VAL A 4 5.218 3.675 -1.634 1.00 0.00 N ATOM 42 CA VAL A 4 6.290 2.977 -2.332 1.00 0.00 C ATOM 43 C VAL A 4 6.282 1.479 -2.055 1.00 0.00 C ATOM 44 O VAL A 4 7.331 0.848 -1.938 1.00 0.00 O ATOM 45 CB VAL A 4 7.669 3.544 -1.959 1.00 0.00 C ATOM 46 CG1 VAL A 4 7.870 4.920 -2.576 1.00 0.00 C ATOM 47 CG2 VAL A 4 7.843 3.606 -0.447 1.00 0.00 C ATOM 0 H VAL A 4 5.383 3.810 -0.637 1.00 0.00 H new ATOM 0 HA VAL A 4 6.106 3.136 -3.395 1.00 0.00 H new ATOM 0 HB VAL A 4 8.428 2.872 -2.360 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.852 5.303 -2.299 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.802 4.846 -3.661 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.100 5.599 -2.210 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.827 4.011 -0.210 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.074 4.248 -0.018 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.753 2.603 -0.029 1.00 0.00 H new ATOM 57 N CYS A 5 5.099 0.915 -1.965 1.00 0.00 N ATOM 58 CA CYS A 5 4.956 -0.516 -1.719 1.00 0.00 C ATOM 59 C CYS A 5 4.924 -1.272 -3.041 1.00 0.00 C ATOM 60 O CYS A 5 5.404 -2.397 -3.140 1.00 0.00 O ATOM 61 CB CYS A 5 3.687 -0.804 -0.918 1.00 0.00 C ATOM 62 SG CYS A 5 3.491 0.248 0.557 1.00 0.00 S ATOM 0 H CYS A 5 4.217 1.419 -2.057 1.00 0.00 H new ATOM 0 HA CYS A 5 5.813 -0.853 -1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.821 -0.669 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.694 -1.849 -0.609 1.00 0.00 H new ATOM 67 N GLY A 6 4.354 -0.630 -4.057 1.00 0.00 N ATOM 68 CA GLY A 6 4.262 -1.242 -5.370 1.00 0.00 C ATOM 69 C GLY A 6 3.129 -2.243 -5.457 1.00 0.00 C ATOM 70 O GLY A 6 3.191 -3.198 -6.227 1.00 0.00 O ATOM 0 H GLY A 6 3.953 0.306 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.117 -0.466 -6.121 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.203 -1.740 -5.604 1.00 0.00 H new ATOM 74 N GLU A 7 2.085 -2.010 -4.671 1.00 0.00 N ATOM 75 CA GLU A 7 0.922 -2.885 -4.656 1.00 0.00 C ATOM 76 C GLU A 7 -0.354 -2.064 -4.674 1.00 0.00 C ATOM 77 O GLU A 7 -0.374 -0.917 -4.216 1.00 0.00 O ATOM 78 CB GLU A 7 0.901 -3.768 -3.408 1.00 0.00 C ATOM 79 CG GLU A 7 2.119 -4.653 -3.233 1.00 0.00 C ATOM 80 CD GLU A 7 1.979 -5.566 -2.034 1.00 0.00 C ATOM 81 OE1 GLU A 7 1.772 -5.048 -0.913 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.062 -6.794 -2.206 1.00 0.00 O ATOM 0 H GLU A 7 2.021 -1.217 -4.032 1.00 0.00 H new ATOM 0 HA GLU A 7 0.984 -3.516 -5.543 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.805 -3.129 -2.530 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.013 -4.399 -3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.266 -5.252 -4.132 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.007 -4.032 -3.116 1.00 0.00 H new ATOM 89 N THR A 8 -1.416 -2.666 -5.174 1.00 0.00 N ATOM 90 CA THR A 8 -2.708 -2.017 -5.216 1.00 0.00 C ATOM 91 C THR A 8 -3.589 -2.572 -4.108 1.00 0.00 C ATOM 92 O THR A 8 -3.523 -3.758 -3.794 1.00 0.00 O ATOM 93 CB THR A 8 -3.408 -2.202 -6.573 1.00 0.00 C ATOM 94 OG1 THR A 8 -3.404 -3.585 -6.951 1.00 0.00 O ATOM 95 CG2 THR A 8 -2.729 -1.372 -7.654 1.00 0.00 C ATOM 0 H THR A 8 -1.406 -3.611 -5.559 1.00 0.00 H new ATOM 0 HA THR A 8 -2.546 -0.949 -5.074 1.00 0.00 H new ATOM 0 HB THR A 8 -4.438 -1.861 -6.469 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.854 -3.689 -7.815 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.243 -1.521 -8.604 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.768 -0.317 -7.381 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.689 -1.683 -7.752 1.00 0.00 H new ATOM 103 N CYS A 9 -4.404 -1.725 -3.507 1.00 0.00 N ATOM 104 CA CYS A 9 -5.270 -2.179 -2.429 1.00 0.00 C ATOM 105 C CYS A 9 -6.733 -1.996 -2.785 1.00 0.00 C ATOM 106 O CYS A 9 -7.545 -1.620 -1.946 1.00 0.00 O ATOM 107 CB CYS A 9 -4.964 -1.452 -1.119 1.00 0.00 C ATOM 108 SG CYS A 9 -5.595 -2.315 0.357 1.00 0.00 S ATOM 0 H CYS A 9 -4.486 -0.735 -3.740 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.072 -3.242 -2.290 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.885 -1.329 -1.025 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -5.397 -0.452 -1.158 1.00 0.00 H new ATOM 113 N THR A 10 -7.083 -2.288 -4.025 1.00 0.00 N ATOM 114 CA THR A 10 -8.466 -2.176 -4.442 1.00 0.00 C ATOM 115 C THR A 10 -9.258 -3.327 -3.830 1.00 0.00 C ATOM 116 O THR A 10 -10.454 -3.217 -3.580 1.00 0.00 O ATOM 117 CB THR A 10 -8.617 -2.154 -5.979 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.976 -1.871 -6.334 1.00 0.00 O ATOM 119 CG2 THR A 10 -8.187 -3.474 -6.605 1.00 0.00 C ATOM 0 H THR A 10 -6.438 -2.600 -4.751 1.00 0.00 H new ATOM 0 HA THR A 10 -8.859 -1.224 -4.086 1.00 0.00 H new ATOM 0 HB THR A 10 -7.965 -1.370 -6.365 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.063 -1.857 -7.310 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.308 -3.420 -7.687 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.141 -3.667 -6.366 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.804 -4.282 -6.211 1.00 0.00 H new ATOM 127 N LEU A 11 -8.551 -4.425 -3.578 1.00 0.00 N ATOM 128 CA LEU A 11 -9.137 -5.610 -2.970 1.00 0.00 C ATOM 129 C LEU A 11 -9.213 -5.454 -1.452 1.00 0.00 C ATOM 130 O LEU A 11 -9.970 -6.157 -0.787 1.00 0.00 O ATOM 131 CB LEU A 11 -8.335 -6.872 -3.331 1.00 0.00 C ATOM 132 CG LEU A 11 -6.940 -6.994 -2.698 1.00 0.00 C ATOM 133 CD1 LEU A 11 -6.433 -8.422 -2.811 1.00 0.00 C ATOM 134 CD2 LEU A 11 -5.952 -6.040 -3.356 1.00 0.00 C ATOM 0 H LEU A 11 -7.557 -4.516 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.147 -5.721 -3.364 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.920 -7.744 -3.041 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.224 -6.909 -4.415 1.00 0.00 H new ATOM 0 HG LEU A 11 -7.026 -6.726 -1.645 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.444 -8.494 -2.359 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.118 -9.093 -2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.373 -8.705 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.974 -6.149 -2.887 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.873 -6.273 -4.418 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.300 -5.014 -3.234 1.00 0.00 H new ATOM 146 N GLY A 12 -8.412 -4.537 -0.908 1.00 0.00 N ATOM 147 CA GLY A 12 -8.400 -4.325 0.525 1.00 0.00 C ATOM 148 C GLY A 12 -7.367 -5.188 1.222 1.00 0.00 C ATOM 149 O GLY A 12 -7.639 -5.788 2.261 1.00 0.00 O ATOM 0 H GLY A 12 -7.774 -3.941 -1.436 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.195 -3.275 0.734 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.388 -4.543 0.931 1.00 0.00 H new ATOM 153 N THR A 13 -6.174 -5.247 0.646 1.00 0.00 N ATOM 154 CA THR A 13 -5.079 -6.029 1.201 1.00 0.00 C ATOM 155 C THR A 13 -3.740 -5.484 0.703 1.00 0.00 C ATOM 156 O THR A 13 -3.662 -4.914 -0.385 1.00 0.00 O ATOM 157 CB THR A 13 -5.176 -7.520 0.810 1.00 0.00 C ATOM 158 OG1 THR A 13 -6.543 -7.951 0.805 1.00 0.00 O ATOM 159 CG2 THR A 13 -4.386 -8.390 1.779 1.00 0.00 C ATOM 0 H THR A 13 -5.939 -4.756 -0.216 1.00 0.00 H new ATOM 0 HA THR A 13 -5.147 -5.948 2.286 1.00 0.00 H new ATOM 0 HB THR A 13 -4.756 -7.626 -0.190 1.00 0.00 H new ATOM 0 HG1 THR A 13 -6.587 -8.897 0.554 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.471 -9.435 1.481 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.338 -8.092 1.764 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.784 -8.266 2.786 1.00 0.00 H new ATOM 167 N CYS A 14 -2.702 -5.688 1.497 1.00 0.00 N ATOM 168 CA CYS A 14 -1.353 -5.258 1.170 1.00 0.00 C ATOM 169 C CYS A 14 -0.385 -6.282 1.738 1.00 0.00 C ATOM 170 O CYS A 14 -0.466 -6.630 2.917 1.00 0.00 O ATOM 171 CB CYS A 14 -1.040 -3.872 1.757 1.00 0.00 C ATOM 172 SG CYS A 14 -2.106 -2.518 1.152 1.00 0.00 S ATOM 0 H CYS A 14 -2.773 -6.162 2.397 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.256 -5.182 0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.127 -3.926 2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.002 -3.625 1.533 1.00 0.00 H new ATOM 177 N TYR A 15 0.500 -6.779 0.901 1.00 0.00 N ATOM 178 CA TYR A 15 1.469 -7.783 1.318 1.00 0.00 C ATOM 179 C TYR A 15 2.755 -7.131 1.804 1.00 0.00 C ATOM 180 O TYR A 15 3.554 -7.756 2.504 1.00 0.00 O ATOM 181 CB TYR A 15 1.779 -8.754 0.173 1.00 0.00 C ATOM 182 CG TYR A 15 0.585 -9.552 -0.316 1.00 0.00 C ATOM 183 CD1 TYR A 15 -0.499 -8.929 -0.923 1.00 0.00 C ATOM 184 CD2 TYR A 15 0.546 -10.933 -0.166 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.586 -9.657 -1.367 1.00 0.00 C ATOM 186 CE2 TYR A 15 -0.538 -11.667 -0.608 1.00 0.00 C ATOM 187 CZ TYR A 15 -1.600 -11.025 -1.207 1.00 0.00 C ATOM 188 OH TYR A 15 -2.680 -11.754 -1.648 1.00 0.00 O ATOM 0 H TYR A 15 0.573 -6.505 -0.079 1.00 0.00 H new ATOM 0 HA TYR A 15 1.028 -8.343 2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.190 -8.189 -0.664 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.554 -9.447 0.501 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.491 -7.857 -1.050 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.376 -11.440 0.303 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.420 -9.156 -1.837 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.553 -12.740 -0.484 1.00 0.00 H new ATOM 0 HH TYR A 15 -2.532 -12.704 -1.461 1.00 0.00 H new ATOM 198 N THR A 16 2.962 -5.878 1.418 1.00 0.00 N ATOM 199 CA THR A 16 4.157 -5.159 1.804 1.00 0.00 C ATOM 200 C THR A 16 4.177 -4.834 3.298 1.00 0.00 C ATOM 201 O THR A 16 3.137 -4.775 3.959 1.00 0.00 O ATOM 202 CB THR A 16 4.325 -3.888 0.982 1.00 0.00 C ATOM 203 OG1 THR A 16 3.038 -3.386 0.592 1.00 0.00 O ATOM 204 CG2 THR A 16 5.174 -4.153 -0.253 1.00 0.00 C ATOM 0 H THR A 16 2.315 -5.344 0.838 1.00 0.00 H new ATOM 0 HA THR A 16 5.000 -5.819 1.599 1.00 0.00 H new ATOM 0 HB THR A 16 4.832 -3.144 1.596 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.721 -3.875 -0.196 1.00 0.00 H new ATOM 0 HG21 THR A 16 5.281 -3.232 -0.825 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.159 -4.507 0.052 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.691 -4.910 -0.871 1.00 0.00 H new ATOM 212 N GLN A 17 5.378 -4.651 3.825 1.00 0.00 N ATOM 213 CA GLN A 17 5.569 -4.370 5.245 1.00 0.00 C ATOM 214 C GLN A 17 5.353 -2.899 5.579 1.00 0.00 C ATOM 215 O GLN A 17 5.869 -2.009 4.902 1.00 0.00 O ATOM 216 CB GLN A 17 6.967 -4.799 5.685 1.00 0.00 C ATOM 217 CG GLN A 17 7.225 -4.621 7.172 1.00 0.00 C ATOM 218 CD GLN A 17 8.633 -5.013 7.572 1.00 0.00 C ATOM 219 OE1 GLN A 17 9.060 -6.143 7.357 1.00 0.00 O ATOM 220 NE2 GLN A 17 9.364 -4.079 8.159 1.00 0.00 N ATOM 0 H GLN A 17 6.244 -4.692 3.287 1.00 0.00 H new ATOM 0 HA GLN A 17 4.818 -4.944 5.788 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.114 -5.847 5.423 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.706 -4.224 5.126 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.051 -3.580 7.445 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.511 -5.222 7.735 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.972 -3.151 8.320 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.319 -4.287 8.450 1.00 0.00 H new ATOM 229 N GLY A 18 4.597 -2.670 6.648 1.00 0.00 N ATOM 230 CA GLY A 18 4.307 -1.320 7.111 1.00 0.00 C ATOM 231 C GLY A 18 3.431 -0.546 6.149 1.00 0.00 C ATOM 232 O GLY A 18 3.241 0.662 6.298 1.00 0.00 O ATOM 0 H GLY A 18 4.173 -3.407 7.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.815 -1.372 8.082 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.243 -0.781 7.256 1.00 0.00 H new ATOM 236 N CYS A 19 2.903 -1.245 5.162 1.00 0.00 N ATOM 237 CA CYS A 19 2.052 -0.642 4.160 1.00 0.00 C ATOM 238 C CYS A 19 0.597 -0.654 4.605 1.00 0.00 C ATOM 239 O CYS A 19 0.093 -1.654 5.114 1.00 0.00 O ATOM 240 CB CYS A 19 2.260 -1.364 2.832 1.00 0.00 C ATOM 241 SG CYS A 19 3.892 -1.006 2.100 1.00 0.00 S ATOM 0 H CYS A 19 3.053 -2.246 5.034 1.00 0.00 H new ATOM 0 HA CYS A 19 2.322 0.405 4.026 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.161 -2.439 2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.478 -1.068 2.133 1.00 0.00 H new ATOM 246 N THR A 20 -0.063 0.479 4.429 1.00 0.00 N ATOM 247 CA THR A 20 -1.449 0.633 4.821 1.00 0.00 C ATOM 248 C THR A 20 -2.331 0.761 3.597 1.00 0.00 C ATOM 249 O THR A 20 -1.935 1.386 2.605 1.00 0.00 O ATOM 250 CB THR A 20 -1.641 1.869 5.727 1.00 0.00 C ATOM 251 OG1 THR A 20 -1.032 3.025 5.128 1.00 0.00 O ATOM 252 CG2 THR A 20 -1.040 1.631 7.104 1.00 0.00 C ATOM 0 H THR A 20 0.348 1.314 4.011 1.00 0.00 H new ATOM 0 HA THR A 20 -1.734 -0.256 5.383 1.00 0.00 H new ATOM 0 HB THR A 20 -2.711 2.042 5.838 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.066 2.882 5.049 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.188 2.516 7.723 1.00 0.00 H new ATOM 0 HG22 THR A 20 -1.528 0.775 7.571 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.027 1.431 7.006 1.00 0.00 H new ATOM 260 N CYS A 21 -3.516 0.171 3.660 1.00 0.00 N ATOM 261 CA CYS A 21 -4.441 0.226 2.546 1.00 0.00 C ATOM 262 C CYS A 21 -4.823 1.668 2.256 1.00 0.00 C ATOM 263 O CYS A 21 -5.404 2.356 3.095 1.00 0.00 O ATOM 264 CB CYS A 21 -5.694 -0.597 2.833 1.00 0.00 C ATOM 265 SG CYS A 21 -6.697 -0.932 1.352 1.00 0.00 S ATOM 0 H CYS A 21 -3.855 -0.349 4.469 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.946 -0.198 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.401 -1.544 3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -6.306 -0.070 3.565 1.00 0.00 H new ATOM 270 N SER A 22 -4.477 2.115 1.069 1.00 0.00 N ATOM 271 CA SER A 22 -4.760 3.464 0.633 1.00 0.00 C ATOM 272 C SER A 22 -5.274 3.404 -0.794 1.00 0.00 C ATOM 273 O SER A 22 -4.547 3.735 -1.730 1.00 0.00 O ATOM 274 CB SER A 22 -3.487 4.311 0.719 1.00 0.00 C ATOM 275 OG SER A 22 -2.811 4.073 1.948 1.00 0.00 O ATOM 0 H SER A 22 -3.988 1.549 0.375 1.00 0.00 H new ATOM 0 HA SER A 22 -5.514 3.924 1.271 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.829 4.074 -0.117 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.740 5.368 0.635 1.00 0.00 H new ATOM 0 HG SER A 22 -2.446 3.163 1.950 1.00 0.00 H new ATOM 281 N TRP A 23 -6.510 2.916 -0.936 1.00 0.00 N ATOM 282 CA TRP A 23 -7.156 2.730 -2.236 1.00 0.00 C ATOM 283 C TRP A 23 -6.781 3.826 -3.230 1.00 0.00 C ATOM 284 O TRP A 23 -6.861 5.017 -2.929 1.00 0.00 O ATOM 285 CB TRP A 23 -8.678 2.680 -2.072 1.00 0.00 C ATOM 286 CG TRP A 23 -9.397 2.238 -3.316 1.00 0.00 C ATOM 287 CD1 TRP A 23 -9.395 0.986 -3.864 1.00 0.00 C ATOM 288 CD2 TRP A 23 -10.204 3.050 -4.175 1.00 0.00 C ATOM 289 NE1 TRP A 23 -10.159 0.969 -5.006 1.00 0.00 N ATOM 290 CE2 TRP A 23 -10.668 2.224 -5.217 1.00 0.00 C ATOM 291 CE3 TRP A 23 -10.585 4.395 -4.164 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -11.490 2.698 -6.235 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.402 4.864 -5.175 1.00 0.00 C ATOM 294 CH2 TRP A 23 -11.847 4.019 -6.198 1.00 0.00 C ATOM 0 H TRP A 23 -7.093 2.638 -0.147 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.798 1.782 -2.638 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -8.926 2.001 -1.257 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.038 3.668 -1.784 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.869 0.134 -3.459 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.321 0.155 -5.600 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.247 5.056 -3.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -11.834 2.047 -7.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.703 5.901 -5.176 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.485 4.417 -6.974 1.00 0.00 H new ATOM 305 N PRO A 24 -6.347 3.417 -4.429 1.00 0.00 N ATOM 306 CA PRO A 24 -6.248 2.016 -4.806 1.00 0.00 C ATOM 307 C PRO A 24 -4.842 1.421 -4.649 1.00 0.00 C ATOM 308 O PRO A 24 -4.484 0.497 -5.375 1.00 0.00 O ATOM 309 CB PRO A 24 -6.638 2.069 -6.283 1.00 0.00 C ATOM 310 CG PRO A 24 -6.252 3.444 -6.757 1.00 0.00 C ATOM 311 CD PRO A 24 -5.941 4.282 -5.536 1.00 0.00 C ATOM 0 HA PRO A 24 -6.867 1.379 -4.175 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.119 1.298 -6.853 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.706 1.896 -6.412 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -5.385 3.392 -7.416 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.063 3.892 -7.332 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -4.883 4.537 -5.481 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.496 5.220 -5.539 1.00 0.00 H new ATOM 319 N ILE A 25 -4.045 1.930 -3.713 1.00 0.00 N ATOM 320 CA ILE A 25 -2.687 1.412 -3.515 1.00 0.00 C ATOM 321 C ILE A 25 -2.378 1.152 -2.042 1.00 0.00 C ATOM 322 O ILE A 25 -3.268 1.154 -1.195 1.00 0.00 O ATOM 323 CB ILE A 25 -1.624 2.392 -4.069 1.00 0.00 C ATOM 324 CG1 ILE A 25 -1.603 3.685 -3.238 1.00 0.00 C ATOM 325 CG2 ILE A 25 -1.881 2.690 -5.543 1.00 0.00 C ATOM 326 CD1 ILE A 25 -0.771 4.793 -3.848 1.00 0.00 C ATOM 0 H ILE A 25 -4.308 2.690 -3.086 1.00 0.00 H new ATOM 0 HA ILE A 25 -2.644 0.469 -4.060 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.644 1.922 -3.990 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -2.626 4.040 -3.111 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.218 3.460 -2.244 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.123 3.380 -5.912 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.837 1.763 -6.115 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.867 3.140 -5.657 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.806 5.671 -3.203 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.261 4.459 -3.950 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.169 5.048 -4.830 1.00 0.00 H new ATOM 338 N CYS A 26 -1.102 0.951 -1.751 1.00 0.00 N ATOM 339 CA CYS A 26 -0.641 0.716 -0.393 1.00 0.00 C ATOM 340 C CYS A 26 0.431 1.747 -0.053 1.00 0.00 C ATOM 341 O CYS A 26 1.292 2.051 -0.881 1.00 0.00 O ATOM 342 CB CYS A 26 -0.093 -0.706 -0.244 1.00 0.00 C ATOM 343 SG CYS A 26 -1.300 -2.014 -0.645 1.00 0.00 S ATOM 0 H CYS A 26 -0.358 0.946 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.477 0.819 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.777 -0.818 -0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.251 -0.846 0.781 1.00 0.00 H new ATOM 348 N LYS A 27 0.359 2.308 1.146 1.00 0.00 N ATOM 349 CA LYS A 27 1.308 3.331 1.569 1.00 0.00 C ATOM 350 C LYS A 27 1.972 2.963 2.895 1.00 0.00 C ATOM 351 O LYS A 27 1.299 2.755 3.903 1.00 0.00 O ATOM 352 CB LYS A 27 0.579 4.680 1.667 1.00 0.00 C ATOM 353 CG LYS A 27 1.059 5.587 2.793 1.00 0.00 C ATOM 354 CD LYS A 27 0.287 6.900 2.837 1.00 0.00 C ATOM 355 CE LYS A 27 -1.224 6.686 2.788 1.00 0.00 C ATOM 356 NZ LYS A 27 -1.706 5.733 3.829 1.00 0.00 N ATOM 0 H LYS A 27 -0.347 2.073 1.844 1.00 0.00 H new ATOM 0 HA LYS A 27 2.105 3.405 0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.694 5.208 0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.486 4.492 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.950 5.070 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.121 5.795 2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.546 7.441 3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.590 7.526 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.727 7.644 2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.502 6.312 1.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.077 4.876 3.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.917 5.476 4.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.460 6.181 4.387 1.00 0.00 H new ATOM 370 N ARG A 28 3.295 2.908 2.885 1.00 0.00 N ATOM 371 CA ARG A 28 4.071 2.589 4.075 1.00 0.00 C ATOM 372 C ARG A 28 4.713 3.846 4.637 1.00 0.00 C ATOM 373 O ARG A 28 5.286 4.629 3.887 1.00 0.00 O ATOM 374 CB ARG A 28 5.158 1.559 3.762 1.00 0.00 C ATOM 375 CG ARG A 28 5.995 1.898 2.538 1.00 0.00 C ATOM 376 CD ARG A 28 7.295 1.116 2.521 1.00 0.00 C ATOM 377 NE ARG A 28 8.182 1.528 3.609 1.00 0.00 N ATOM 378 CZ ARG A 28 9.380 1.000 3.841 1.00 0.00 C ATOM 379 NH1 ARG A 28 9.846 0.027 3.064 1.00 0.00 N ATOM 380 NH2 ARG A 28 10.113 1.452 4.854 1.00 0.00 N ATOM 0 H ARG A 28 3.860 3.083 2.054 1.00 0.00 H new ATOM 0 HA ARG A 28 3.391 2.166 4.814 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.816 1.466 4.626 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.690 0.586 3.612 1.00 0.00 H new ATOM 0 HG2 ARG A 28 5.426 1.680 1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.211 2.966 2.528 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.081 0.051 2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.797 1.263 1.565 1.00 0.00 H new ATOM 0 HE ARG A 28 7.860 2.270 4.231 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.284 -0.318 2.286 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.766 -0.375 3.246 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.756 2.200 5.448 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.033 1.051 5.037 1.00 0.00 H new ATOM 394 N ASN A 29 4.605 4.024 5.953 1.00 0.00 N ATOM 395 CA ASN A 29 5.165 5.186 6.667 1.00 0.00 C ATOM 396 C ASN A 29 4.942 6.507 5.917 1.00 0.00 C ATOM 397 O ASN A 29 5.823 7.364 5.865 1.00 0.00 O ATOM 398 CB ASN A 29 6.661 5.001 7.011 1.00 0.00 C ATOM 399 CG ASN A 29 7.566 4.747 5.811 1.00 0.00 C ATOM 400 OD1 ASN A 29 7.716 3.611 5.354 1.00 0.00 O ATOM 401 ND2 ASN A 29 8.170 5.804 5.291 1.00 0.00 N ATOM 0 H ASN A 29 4.124 3.364 6.564 1.00 0.00 H new ATOM 0 HA ASN A 29 4.612 5.245 7.604 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.013 5.892 7.531 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.759 4.167 7.705 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.784 5.695 4.484 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.021 6.728 5.697 1.00 0.00 H new TER 408 ASN A 29