USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 22 SER OG : rot -150:sc= 1.05 USER MOD Set 1.2: A 27 THR OG1 : rot -111:sc= 1.21 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.111 (180deg=-0.111) USER MOD Single : A 8 THR OG1 : rot 35:sc= 0.0827 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 91:sc= 1.27 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.624 7.848 1.335 1.00 0.00 N ATOM 2 CA GLY A 1 3.721 8.911 0.948 1.00 0.00 C ATOM 3 C GLY A 1 3.286 8.824 -0.506 1.00 0.00 C ATOM 4 O GLY A 1 2.140 9.131 -0.831 1.00 0.00 O ATOM 0 H2 GLY A 1 4.885 7.961 2.335 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.839 8.881 1.587 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.206 9.872 1.119 1.00 0.00 H new ATOM 8 N VAL A 2 4.190 8.408 -1.386 1.00 0.00 N ATOM 9 CA VAL A 2 3.868 8.297 -2.806 1.00 0.00 C ATOM 10 C VAL A 2 3.348 6.897 -3.128 1.00 0.00 C ATOM 11 O VAL A 2 4.011 5.905 -2.852 1.00 0.00 O ATOM 12 CB VAL A 2 5.088 8.615 -3.688 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.673 8.797 -5.140 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.820 9.848 -3.180 1.00 0.00 C ATOM 0 H VAL A 2 5.145 8.144 -1.145 1.00 0.00 H new ATOM 0 HA VAL A 2 3.090 9.029 -3.024 1.00 0.00 H new ATOM 0 HB VAL A 2 5.772 7.768 -3.632 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.552 9.021 -5.744 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.207 7.881 -5.503 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.962 9.620 -5.215 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.678 10.051 -3.821 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.145 10.704 -3.195 1.00 0.00 H new ATOM 0 HG23 VAL A 2 6.162 9.674 -2.160 1.00 0.00 H new ATOM 24 N PRO A 3 2.143 6.788 -3.699 1.00 0.00 N ATOM 25 CA PRO A 3 1.529 5.498 -4.028 1.00 0.00 C ATOM 26 C PRO A 3 2.142 4.804 -5.247 1.00 0.00 C ATOM 27 O PRO A 3 1.424 4.402 -6.163 1.00 0.00 O ATOM 28 CB PRO A 3 0.055 5.845 -4.299 1.00 0.00 C ATOM 29 CG PRO A 3 -0.103 7.289 -3.941 1.00 0.00 C ATOM 30 CD PRO A 3 1.260 7.905 -4.046 1.00 0.00 C ATOM 0 HA PRO A 3 1.680 4.789 -3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.200 5.672 -5.345 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.609 5.220 -3.701 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.804 7.781 -4.615 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.501 7.397 -2.932 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.458 8.282 -5.049 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.379 8.744 -3.361 1.00 0.00 H new ATOM 38 N ILE A 4 3.457 4.631 -5.248 1.00 0.00 N ATOM 39 CA ILE A 4 4.120 3.950 -6.362 1.00 0.00 C ATOM 40 C ILE A 4 4.235 2.450 -6.096 1.00 0.00 C ATOM 41 O ILE A 4 5.109 1.778 -6.637 1.00 0.00 O ATOM 42 CB ILE A 4 5.528 4.515 -6.690 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.503 4.358 -5.507 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.428 5.968 -7.133 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.544 5.535 -4.554 1.00 0.00 C ATOM 0 H ILE A 4 4.081 4.945 -4.505 1.00 0.00 H new ATOM 0 HA ILE A 4 3.485 4.133 -7.229 1.00 0.00 H new ATOM 0 HB ILE A 4 5.935 3.930 -7.514 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.230 3.464 -4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.506 4.193 -5.901 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.424 6.349 -7.359 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.803 6.035 -8.024 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.985 6.562 -6.334 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.258 5.332 -3.755 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.850 6.431 -5.095 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.554 5.691 -4.125 1.00 0.00 H new ATOM 57 N CYS A 5 3.338 1.931 -5.270 1.00 0.00 N ATOM 58 CA CYS A 5 3.333 0.512 -4.947 1.00 0.00 C ATOM 59 C CYS A 5 2.474 -0.237 -5.960 1.00 0.00 C ATOM 60 O CYS A 5 2.758 -1.380 -6.308 1.00 0.00 O ATOM 61 CB CYS A 5 2.803 0.290 -3.528 1.00 0.00 C ATOM 62 SG CYS A 5 3.471 1.464 -2.300 1.00 0.00 S ATOM 0 H CYS A 5 2.604 2.471 -4.811 1.00 0.00 H new ATOM 0 HA CYS A 5 4.353 0.131 -4.993 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.716 0.370 -3.540 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.045 -0.726 -3.215 1.00 0.00 H new ATOM 67 N GLY A 6 1.429 0.437 -6.440 1.00 0.00 N ATOM 68 CA GLY A 6 0.539 -0.155 -7.423 1.00 0.00 C ATOM 69 C GLY A 6 -0.230 -1.340 -6.877 1.00 0.00 C ATOM 70 O GLY A 6 -0.382 -2.354 -7.555 1.00 0.00 O ATOM 0 H GLY A 6 1.184 1.387 -6.163 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.165 0.601 -7.771 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.120 -0.472 -8.289 1.00 0.00 H new ATOM 74 N GLU A 7 -0.718 -1.213 -5.650 1.00 0.00 N ATOM 75 CA GLU A 7 -1.469 -2.282 -5.022 1.00 0.00 C ATOM 76 C GLU A 7 -2.493 -1.728 -4.039 1.00 0.00 C ATOM 77 O GLU A 7 -2.265 -0.699 -3.390 1.00 0.00 O ATOM 78 CB GLU A 7 -0.529 -3.249 -4.296 1.00 0.00 C ATOM 79 CG GLU A 7 0.213 -2.613 -3.133 1.00 0.00 C ATOM 80 CD GLU A 7 0.951 -3.624 -2.282 1.00 0.00 C ATOM 81 OE1 GLU A 7 0.323 -4.599 -1.830 1.00 0.00 O ATOM 82 OE2 GLU A 7 2.157 -3.432 -2.042 1.00 0.00 O ATOM 0 H GLU A 7 -0.605 -0.379 -5.073 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.997 -2.821 -5.809 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.106 -4.097 -3.928 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.196 -3.642 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.924 -1.882 -3.518 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.497 -2.070 -2.509 1.00 0.00 H new ATOM 89 N THR A 8 -3.612 -2.423 -3.930 1.00 0.00 N ATOM 90 CA THR A 8 -4.673 -2.042 -3.023 1.00 0.00 C ATOM 91 C THR A 8 -4.443 -2.702 -1.670 1.00 0.00 C ATOM 92 O THR A 8 -4.149 -3.896 -1.610 1.00 0.00 O ATOM 93 CB THR A 8 -6.037 -2.475 -3.578 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.973 -3.846 -3.996 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.455 -1.599 -4.749 1.00 0.00 C ATOM 0 H THR A 8 -3.808 -3.267 -4.469 1.00 0.00 H new ATOM 0 HA THR A 8 -4.668 -0.958 -2.912 1.00 0.00 H new ATOM 0 HB THR A 8 -6.780 -2.365 -2.788 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.378 -4.343 -3.397 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.425 -1.929 -5.122 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.526 -0.562 -4.421 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.714 -1.678 -5.545 1.00 0.00 H new ATOM 103 N CYS A 9 -4.575 -1.950 -0.588 1.00 0.00 N ATOM 104 CA CYS A 9 -4.360 -2.518 0.730 1.00 0.00 C ATOM 105 C CYS A 9 -5.670 -2.943 1.367 1.00 0.00 C ATOM 106 O CYS A 9 -5.955 -2.624 2.523 1.00 0.00 O ATOM 107 CB CYS A 9 -3.588 -1.561 1.647 1.00 0.00 C ATOM 108 SG CYS A 9 -4.480 -0.059 2.154 1.00 0.00 S ATOM 0 H CYS A 9 -4.826 -0.961 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.745 -3.408 0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.293 -2.106 2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.671 -1.262 1.139 1.00 0.00 H new ATOM 113 N THR A 10 -6.466 -3.684 0.614 1.00 0.00 N ATOM 114 CA THR A 10 -7.729 -4.164 1.123 1.00 0.00 C ATOM 115 C THR A 10 -7.479 -5.048 2.344 1.00 0.00 C ATOM 116 O THR A 10 -6.547 -5.853 2.349 1.00 0.00 O ATOM 117 CB THR A 10 -8.534 -4.929 0.046 1.00 0.00 C ATOM 118 OG1 THR A 10 -9.788 -5.366 0.584 1.00 0.00 O ATOM 119 CG2 THR A 10 -7.757 -6.126 -0.488 1.00 0.00 C ATOM 0 H THR A 10 -6.257 -3.962 -0.345 1.00 0.00 H new ATOM 0 HA THR A 10 -8.331 -3.303 1.413 1.00 0.00 H new ATOM 0 HB THR A 10 -8.712 -4.244 -0.783 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.290 -5.847 -0.106 1.00 0.00 H new ATOM 0 HG21 THR A 10 -8.353 -6.640 -1.242 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.823 -5.784 -0.934 1.00 0.00 H new ATOM 0 HG23 THR A 10 -7.538 -6.812 0.330 1.00 0.00 H new ATOM 127 N LEU A 11 -8.289 -4.852 3.382 1.00 0.00 N ATOM 128 CA LEU A 11 -8.163 -5.589 4.643 1.00 0.00 C ATOM 129 C LEU A 11 -6.940 -5.121 5.436 1.00 0.00 C ATOM 130 O LEU A 11 -6.587 -5.716 6.453 1.00 0.00 O ATOM 131 CB LEU A 11 -8.100 -7.106 4.407 1.00 0.00 C ATOM 132 CG LEU A 11 -9.334 -7.715 3.737 1.00 0.00 C ATOM 133 CD1 LEU A 11 -9.127 -9.202 3.490 1.00 0.00 C ATOM 134 CD2 LEU A 11 -10.575 -7.485 4.588 1.00 0.00 C ATOM 0 H LEU A 11 -9.054 -4.177 3.375 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.056 -5.377 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.227 -7.326 3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.946 -7.600 5.366 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.480 -7.222 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.014 -9.619 3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.264 -9.346 2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.954 -9.708 4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -11.441 -7.925 4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.438 -7.950 5.564 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.735 -6.414 4.716 1.00 0.00 H new ATOM 146 N GLY A 12 -6.316 -4.036 4.978 1.00 0.00 N ATOM 147 CA GLY A 12 -5.161 -3.488 5.666 1.00 0.00 C ATOM 148 C GLY A 12 -3.895 -4.305 5.480 1.00 0.00 C ATOM 149 O GLY A 12 -3.276 -4.723 6.456 1.00 0.00 O ATOM 0 H GLY A 12 -6.593 -3.526 4.139 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.984 -2.474 5.309 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.384 -3.417 6.731 1.00 0.00 H new ATOM 153 N THR A 13 -3.495 -4.524 4.234 1.00 0.00 N ATOM 154 CA THR A 13 -2.288 -5.290 3.960 1.00 0.00 C ATOM 155 C THR A 13 -1.627 -4.838 2.656 1.00 0.00 C ATOM 156 O THR A 13 -2.302 -4.518 1.681 1.00 0.00 O ATOM 157 CB THR A 13 -2.577 -6.810 3.907 1.00 0.00 C ATOM 158 OG1 THR A 13 -1.363 -7.539 3.675 1.00 0.00 O ATOM 159 CG2 THR A 13 -3.588 -7.148 2.819 1.00 0.00 C ATOM 0 H THR A 13 -3.984 -4.186 3.405 1.00 0.00 H new ATOM 0 HA THR A 13 -1.599 -5.101 4.783 1.00 0.00 H new ATOM 0 HB THR A 13 -2.999 -7.098 4.870 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.558 -8.499 3.645 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.767 -8.223 2.810 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.524 -6.626 3.017 1.00 0.00 H new ATOM 0 HG23 THR A 13 -3.197 -6.837 1.850 1.00 0.00 H new ATOM 167 N CYS A 14 -0.299 -4.825 2.661 1.00 0.00 N ATOM 168 CA CYS A 14 0.492 -4.432 1.501 1.00 0.00 C ATOM 169 C CYS A 14 1.599 -5.444 1.280 1.00 0.00 C ATOM 170 O CYS A 14 2.201 -5.935 2.238 1.00 0.00 O ATOM 171 CB CYS A 14 1.093 -3.039 1.692 1.00 0.00 C ATOM 172 SG CYS A 14 -0.137 -1.709 1.905 1.00 0.00 S ATOM 0 H CYS A 14 0.261 -5.088 3.472 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.161 -4.403 0.629 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.747 -3.055 2.564 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.717 -2.805 0.830 1.00 0.00 H new ATOM 177 N TYR A 15 1.854 -5.763 0.026 1.00 0.00 N ATOM 178 CA TYR A 15 2.878 -6.723 -0.324 1.00 0.00 C ATOM 179 C TYR A 15 4.219 -6.025 -0.465 1.00 0.00 C ATOM 180 O TYR A 15 5.269 -6.606 -0.185 1.00 0.00 O ATOM 181 CB TYR A 15 2.522 -7.444 -1.624 1.00 0.00 C ATOM 182 CG TYR A 15 1.323 -8.367 -1.519 1.00 0.00 C ATOM 183 CD1 TYR A 15 0.072 -7.888 -1.141 1.00 0.00 C ATOM 184 CD2 TYR A 15 1.444 -9.720 -1.809 1.00 0.00 C ATOM 185 CE1 TYR A 15 -1.017 -8.732 -1.052 1.00 0.00 C ATOM 186 CE2 TYR A 15 0.358 -10.569 -1.723 1.00 0.00 C ATOM 187 CZ TYR A 15 -0.870 -10.070 -1.343 1.00 0.00 C ATOM 188 OH TYR A 15 -1.954 -10.914 -1.256 1.00 0.00 O ATOM 0 H TYR A 15 1.360 -5.366 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 15 2.943 -7.464 0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.326 -6.700 -2.396 1.00 0.00 H new ATOM 0 HB3 TYR A 15 3.385 -8.024 -1.952 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.049 -6.839 -0.914 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.404 -10.115 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.980 -8.344 -0.755 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.470 -11.618 -1.952 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.680 -11.824 -1.495 1.00 0.00 H new ATOM 198 N THR A 16 4.181 -4.775 -0.897 1.00 0.00 N ATOM 199 CA THR A 16 5.400 -4.005 -1.067 1.00 0.00 C ATOM 200 C THR A 16 5.901 -3.486 0.280 1.00 0.00 C ATOM 201 O THR A 16 5.261 -2.638 0.915 1.00 0.00 O ATOM 202 CB THR A 16 5.195 -2.821 -2.030 1.00 0.00 C ATOM 203 OG1 THR A 16 4.487 -3.260 -3.194 1.00 0.00 O ATOM 204 CG2 THR A 16 6.531 -2.223 -2.447 1.00 0.00 C ATOM 0 H THR A 16 3.324 -4.275 -1.135 1.00 0.00 H new ATOM 0 HA THR A 16 6.145 -4.673 -1.498 1.00 0.00 H new ATOM 0 HB THR A 16 4.616 -2.056 -1.512 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.524 -3.150 -3.052 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.360 -1.389 -3.127 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.062 -1.868 -1.564 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.129 -2.983 -2.949 1.00 0.00 H new ATOM 212 N ALA A 17 7.047 -4.000 0.709 1.00 0.00 N ATOM 213 CA ALA A 17 7.639 -3.598 1.974 1.00 0.00 C ATOM 214 C ALA A 17 7.917 -2.101 1.985 1.00 0.00 C ATOM 215 O ALA A 17 8.579 -1.573 1.089 1.00 0.00 O ATOM 216 CB ALA A 17 8.919 -4.381 2.233 1.00 0.00 C ATOM 0 H ALA A 17 7.585 -4.698 0.196 1.00 0.00 H new ATOM 0 HA ALA A 17 6.930 -3.819 2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.350 -4.069 3.184 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.693 -5.447 2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.632 -4.189 1.431 1.00 0.00 H new ATOM 222 N GLY A 18 7.399 -1.421 2.996 1.00 0.00 N ATOM 223 CA GLY A 18 7.591 0.005 3.098 1.00 0.00 C ATOM 224 C GLY A 18 6.350 0.783 2.711 1.00 0.00 C ATOM 225 O GLY A 18 6.263 1.985 2.959 1.00 0.00 O ATOM 0 H GLY A 18 6.848 -1.835 3.748 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.872 0.259 4.120 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.419 0.304 2.456 1.00 0.00 H new ATOM 229 N CYS A 19 5.385 0.108 2.100 1.00 0.00 N ATOM 230 CA CYS A 19 4.156 0.770 1.689 1.00 0.00 C ATOM 231 C CYS A 19 3.129 0.751 2.815 1.00 0.00 C ATOM 232 O CYS A 19 2.831 -0.298 3.388 1.00 0.00 O ATOM 233 CB CYS A 19 3.580 0.111 0.431 1.00 0.00 C ATOM 234 SG CYS A 19 4.612 0.326 -1.059 1.00 0.00 S ATOM 0 H CYS A 19 5.429 -0.887 1.880 1.00 0.00 H new ATOM 0 HA CYS A 19 4.393 1.808 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.449 -0.955 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.590 0.524 0.238 1.00 0.00 H new ATOM 239 N SER A 20 2.594 1.922 3.123 1.00 0.00 N ATOM 240 CA SER A 20 1.596 2.075 4.166 1.00 0.00 C ATOM 241 C SER A 20 0.205 1.878 3.577 1.00 0.00 C ATOM 242 O SER A 20 0.001 2.088 2.381 1.00 0.00 O ATOM 243 CB SER A 20 1.720 3.459 4.799 1.00 0.00 C ATOM 244 OG SER A 20 3.056 3.707 5.201 1.00 0.00 O ATOM 0 H SER A 20 2.841 2.794 2.655 1.00 0.00 H new ATOM 0 HA SER A 20 1.758 1.323 4.939 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.402 4.220 4.087 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.056 3.531 5.660 1.00 0.00 H new ATOM 0 HG SER A 20 3.117 4.599 5.603 1.00 0.00 H new ATOM 250 N CYS A 21 -0.743 1.461 4.397 1.00 0.00 N ATOM 251 CA CYS A 21 -2.091 1.227 3.909 1.00 0.00 C ATOM 252 C CYS A 21 -2.945 2.485 3.962 1.00 0.00 C ATOM 253 O CYS A 21 -3.644 2.743 4.941 1.00 0.00 O ATOM 254 CB CYS A 21 -2.778 0.107 4.692 1.00 0.00 C ATOM 255 SG CYS A 21 -4.506 -0.211 4.183 1.00 0.00 S ATOM 0 H CYS A 21 -0.608 1.279 5.392 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.994 0.925 2.866 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.201 -0.810 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.764 0.358 5.753 1.00 0.00 H new ATOM 260 N SER A 22 -2.932 3.225 2.870 1.00 0.00 N ATOM 261 CA SER A 22 -3.754 4.406 2.735 1.00 0.00 C ATOM 262 C SER A 22 -5.026 3.953 2.042 1.00 0.00 C ATOM 263 O SER A 22 -5.291 4.321 0.895 1.00 0.00 O ATOM 264 CB SER A 22 -3.026 5.480 1.924 1.00 0.00 C ATOM 265 OG SER A 22 -1.759 5.768 2.498 1.00 0.00 O ATOM 0 H SER A 22 -2.352 3.023 2.055 1.00 0.00 H new ATOM 0 HA SER A 22 -3.978 4.854 3.703 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.897 5.142 0.896 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.629 6.387 1.888 1.00 0.00 H new ATOM 0 HG SER A 22 -1.522 6.701 2.315 1.00 0.00 H new ATOM 271 N TRP A 23 -5.739 3.065 2.744 1.00 0.00 N ATOM 272 CA TRP A 23 -6.953 2.411 2.262 1.00 0.00 C ATOM 273 C TRP A 23 -7.727 3.238 1.242 1.00 0.00 C ATOM 274 O TRP A 23 -8.036 4.408 1.468 1.00 0.00 O ATOM 275 CB TRP A 23 -7.873 2.056 3.430 1.00 0.00 C ATOM 276 CG TRP A 23 -8.898 1.025 3.065 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.687 -0.314 2.898 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.285 1.251 2.787 1.00 0.00 C ATOM 279 NE1 TRP A 23 -9.861 -0.937 2.551 1.00 0.00 N ATOM 280 CE2 TRP A 23 -10.856 0.002 2.477 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.100 2.386 2.777 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.204 -0.142 2.160 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.439 2.242 2.462 1.00 0.00 C ATOM 284 CH2 TRP A 23 -12.979 0.986 2.159 1.00 0.00 C ATOM 0 H TRP A 23 -5.478 2.776 3.687 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.620 1.506 1.754 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.272 1.687 4.261 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.378 2.958 3.777 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.736 -0.811 3.021 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.974 -1.936 2.377 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.692 3.358 3.011 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.623 -1.109 1.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.078 3.112 2.450 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.029 0.906 1.920 1.00 0.00 H new ATOM 295 N PRO A 24 -8.041 2.623 0.092 1.00 0.00 N ATOM 296 CA PRO A 24 -7.691 1.236 -0.202 1.00 0.00 C ATOM 297 C PRO A 24 -6.404 1.072 -1.025 1.00 0.00 C ATOM 298 O PRO A 24 -6.255 0.085 -1.742 1.00 0.00 O ATOM 299 CB PRO A 24 -8.896 0.799 -1.029 1.00 0.00 C ATOM 300 CG PRO A 24 -9.310 2.028 -1.785 1.00 0.00 C ATOM 301 CD PRO A 24 -8.786 3.226 -1.017 1.00 0.00 C ATOM 0 HA PRO A 24 -7.493 0.661 0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.636 -0.014 -1.707 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.702 0.437 -0.392 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.904 2.012 -2.796 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.395 2.075 -1.878 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.145 3.852 -1.638 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.598 3.859 -0.658 1.00 0.00 H new ATOM 309 N VAL A 25 -5.481 2.024 -0.944 1.00 0.00 N ATOM 310 CA VAL A 25 -4.243 1.941 -1.723 1.00 0.00 C ATOM 311 C VAL A 25 -2.993 2.025 -0.842 1.00 0.00 C ATOM 312 O VAL A 25 -2.968 2.745 0.150 1.00 0.00 O ATOM 313 CB VAL A 25 -4.184 3.064 -2.790 1.00 0.00 C ATOM 314 CG1 VAL A 25 -2.968 2.907 -3.692 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.460 3.090 -3.620 1.00 0.00 C ATOM 0 H VAL A 25 -5.561 2.854 -0.356 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.254 0.966 -2.211 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.093 4.014 -2.263 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.956 3.710 -4.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.060 2.953 -3.090 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.016 1.946 -4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.395 3.886 -4.362 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.585 2.132 -4.125 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.315 3.270 -2.968 1.00 0.00 H new ATOM 325 N CYS A 26 -1.949 1.296 -1.219 1.00 0.00 N ATOM 326 CA CYS A 26 -0.703 1.312 -0.472 1.00 0.00 C ATOM 327 C CYS A 26 0.194 2.441 -0.968 1.00 0.00 C ATOM 328 O CYS A 26 0.407 2.597 -2.174 1.00 0.00 O ATOM 329 CB CYS A 26 0.021 -0.024 -0.623 1.00 0.00 C ATOM 330 SG CYS A 26 -0.894 -1.450 0.038 1.00 0.00 S ATOM 0 H CYS A 26 -1.943 0.688 -2.038 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.933 1.475 0.581 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.225 -0.196 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.985 0.040 -0.119 1.00 0.00 H new ATOM 335 N THR A 27 0.712 3.231 -0.040 1.00 0.00 N ATOM 336 CA THR A 27 1.578 4.346 -0.381 1.00 0.00 C ATOM 337 C THR A 27 3.002 4.107 0.106 1.00 0.00 C ATOM 338 O THR A 27 3.228 3.771 1.265 1.00 0.00 O ATOM 339 CB THR A 27 1.053 5.662 0.220 1.00 0.00 C ATOM 340 OG1 THR A 27 0.772 5.484 1.615 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.202 6.129 -0.501 1.00 0.00 C ATOM 0 H THR A 27 0.546 3.118 0.960 1.00 0.00 H new ATOM 0 HA THR A 27 1.581 4.426 -1.468 1.00 0.00 H new ATOM 0 HB THR A 27 1.823 6.423 0.097 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.196 5.526 1.762 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.552 7.061 -0.056 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.023 6.292 -1.555 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.978 5.369 -0.409 1.00 0.00 H new ATOM 349 N ARG A 28 3.960 4.299 -0.778 1.00 0.00 N ATOM 350 CA ARG A 28 5.357 4.124 -0.433 1.00 0.00 C ATOM 351 C ARG A 28 5.952 5.464 -0.036 1.00 0.00 C ATOM 352 O ARG A 28 6.144 6.344 -0.880 1.00 0.00 O ATOM 353 CB ARG A 28 6.129 3.521 -1.610 1.00 0.00 C ATOM 354 CG ARG A 28 7.584 3.221 -1.296 1.00 0.00 C ATOM 355 CD ARG A 28 7.712 2.336 -0.067 1.00 0.00 C ATOM 356 NE ARG A 28 9.103 2.006 0.237 1.00 0.00 N ATOM 357 CZ ARG A 28 9.818 1.095 -0.426 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.255 0.378 -1.395 1.00 0.00 N ATOM 359 NH2 ARG A 28 11.092 0.890 -0.106 1.00 0.00 N ATOM 0 H ARG A 28 3.796 4.578 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 28 5.434 3.436 0.409 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.637 2.600 -1.922 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.083 4.209 -2.454 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.049 2.730 -2.151 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.123 4.154 -1.133 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.265 2.841 0.790 1.00 0.00 H new ATOM 0 HD3 ARG A 28 7.149 1.416 -0.224 1.00 0.00 H new ATOM 0 HE ARG A 28 9.556 2.503 1.004 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.274 0.524 -1.633 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.804 -0.318 -1.900 1.00 0.00 H new ATOM 0 HH21 ARG A 28 11.522 1.429 0.646 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.639 0.194 -0.612 1.00 0.00 H new ATOM 373 N ASN A 29 6.222 5.614 1.256 1.00 0.00 N ATOM 374 CA ASN A 29 6.783 6.850 1.796 1.00 0.00 C ATOM 375 C ASN A 29 5.937 8.050 1.380 1.00 0.00 C ATOM 376 O ASN A 29 6.459 9.129 1.101 1.00 0.00 O ATOM 377 CB ASN A 29 8.238 7.039 1.337 1.00 0.00 C ATOM 378 CG ASN A 29 9.186 6.010 1.931 1.00 0.00 C ATOM 379 OD1 ASN A 29 9.062 4.808 1.686 1.00 0.00 O ATOM 380 ND2 ASN A 29 10.147 6.476 2.715 1.00 0.00 N ATOM 0 H ASN A 29 6.060 4.889 1.955 1.00 0.00 H new ATOM 0 HA ASN A 29 6.774 6.777 2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.281 6.979 0.249 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.574 8.038 1.615 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.816 5.833 3.139 1.00 0.00 H new ATOM 0 HD22 ASN A 29 10.218 7.478 2.895 1.00 0.00 H new TER 387 ASN A 29