USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 193 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 SER H2 : A 1 SER N : A 29 CYS C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -175:sc= 0 (180deg=-0.0178) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -1.69 K(o=-1.7,f=-0.24) USER MOD Single : A 16 THR OG1 : rot 41:sc= 0.863 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0576 USER MOD Single : A 25 GLN : amide:sc= -0.11 X(o=-0.11,f=-0.57) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.170 -0.033 -0.228 1.00 0.00 N ATOM 2 CA SER A 1 1.931 -0.025 -1.472 1.00 0.00 C ATOM 3 C SER A 1 2.302 -1.445 -1.891 1.00 0.00 C ATOM 4 O SER A 1 3.480 -1.780 -2.011 1.00 0.00 O ATOM 5 CB SER A 1 3.196 0.820 -1.316 1.00 0.00 C ATOM 6 OG SER A 1 3.659 1.284 -2.572 1.00 0.00 O ATOM 0 H1 SER A 1 0.856 0.934 -0.007 1.00 0.00 H new ATOM 0 H3 SER A 1 1.770 -0.387 0.544 1.00 0.00 H new ATOM 0 HA SER A 1 1.305 0.413 -2.249 1.00 0.00 H new ATOM 0 HB2 SER A 1 2.991 1.669 -0.664 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.975 0.229 -0.834 1.00 0.00 H new ATOM 0 HG SER A 1 4.468 1.823 -2.444 1.00 0.00 H new ATOM 12 N TRP A 2 1.288 -2.274 -2.111 1.00 0.00 N ATOM 13 CA TRP A 2 1.507 -3.658 -2.516 1.00 0.00 C ATOM 14 C TRP A 2 2.544 -3.741 -3.630 1.00 0.00 C ATOM 15 O TRP A 2 2.547 -2.945 -4.570 1.00 0.00 O ATOM 16 CB TRP A 2 0.192 -4.289 -2.978 1.00 0.00 C ATOM 17 CG TRP A 2 0.345 -5.706 -3.442 1.00 0.00 C ATOM 18 CD1 TRP A 2 0.033 -6.836 -2.742 1.00 0.00 C ATOM 19 CD2 TRP A 2 0.849 -6.143 -4.709 1.00 0.00 C ATOM 20 NE1 TRP A 2 0.313 -7.949 -3.496 1.00 0.00 N ATOM 21 CE2 TRP A 2 0.814 -7.551 -4.708 1.00 0.00 C ATOM 22 CE3 TRP A 2 1.325 -5.483 -5.844 1.00 0.00 C ATOM 23 CZ2 TRP A 2 1.238 -8.307 -5.797 1.00 0.00 C ATOM 24 CZ3 TRP A 2 1.746 -6.234 -6.925 1.00 0.00 C ATOM 25 CH2 TRP A 2 1.699 -7.634 -6.896 1.00 0.00 C ATOM 0 H TRP A 2 0.307 -2.012 -2.016 1.00 0.00 H new ATOM 0 HA TRP A 2 1.883 -4.208 -1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.526 -4.258 -2.158 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.225 -3.691 -3.789 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.374 -6.852 -1.742 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.171 -8.915 -3.202 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.363 -4.404 -5.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.204 -9.386 -5.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.117 -5.733 -7.807 1.00 0.00 H new ATOM 0 HH2 TRP A 2 2.033 -8.193 -7.758 1.00 0.00 H new ATOM 36 N PRO A 3 3.448 -4.727 -3.526 1.00 0.00 N ATOM 37 CA PRO A 3 3.455 -5.680 -2.412 1.00 0.00 C ATOM 38 C PRO A 3 3.868 -5.030 -1.096 1.00 0.00 C ATOM 39 O PRO A 3 3.301 -5.324 -0.043 1.00 0.00 O ATOM 40 CB PRO A 3 4.492 -6.721 -2.843 1.00 0.00 C ATOM 41 CG PRO A 3 5.395 -5.992 -3.776 1.00 0.00 C ATOM 42 CD PRO A 3 4.532 -4.987 -4.488 1.00 0.00 C ATOM 0 HA PRO A 3 2.465 -6.096 -2.225 1.00 0.00 H new ATOM 0 HB2 PRO A 3 5.040 -7.112 -1.986 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.019 -7.572 -3.334 1.00 0.00 H new ATOM 0 HG2 PRO A 3 6.201 -5.499 -3.233 1.00 0.00 H new ATOM 0 HG3 PRO A 3 5.860 -6.678 -4.484 1.00 0.00 H new ATOM 0 HD2 PRO A 3 5.085 -4.078 -4.725 1.00 0.00 H new ATOM 0 HD3 PRO A 3 4.148 -5.381 -5.429 1.00 0.00 H new ATOM 50 N ILE A 4 4.857 -4.145 -1.163 1.00 0.00 N ATOM 51 CA ILE A 4 5.343 -3.453 0.024 1.00 0.00 C ATOM 52 C ILE A 4 4.186 -2.937 0.873 1.00 0.00 C ATOM 53 O ILE A 4 3.081 -2.726 0.373 1.00 0.00 O ATOM 54 CB ILE A 4 6.258 -2.271 -0.349 1.00 0.00 C ATOM 55 CG1 ILE A 4 7.338 -2.724 -1.333 1.00 0.00 C ATOM 56 CG2 ILE A 4 6.889 -1.674 0.900 1.00 0.00 C ATOM 57 CD1 ILE A 4 8.107 -3.941 -0.868 1.00 0.00 C ATOM 0 H ILE A 4 5.337 -3.891 -2.026 1.00 0.00 H new ATOM 0 HA ILE A 4 5.917 -4.179 0.600 1.00 0.00 H new ATOM 0 HB ILE A 4 5.654 -1.502 -0.830 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.873 -2.943 -2.294 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.037 -1.903 -1.496 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.533 -0.840 0.620 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.105 -1.319 1.569 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.482 -2.435 1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 4 8.856 -4.206 -1.615 1.00 0.00 H new ATOM 0 HD12 ILE A 4 8.601 -3.720 0.078 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.419 -4.776 -0.732 1.00 0.00 H new ATOM 69 N CYS A 5 4.448 -2.735 2.160 1.00 0.00 N ATOM 70 CA CYS A 5 3.430 -2.243 3.080 1.00 0.00 C ATOM 71 C CYS A 5 3.915 -0.996 3.812 1.00 0.00 C ATOM 72 O CYS A 5 5.089 -0.887 4.167 1.00 0.00 O ATOM 73 CB CYS A 5 3.058 -3.329 4.091 1.00 0.00 C ATOM 74 SG CYS A 5 1.477 -4.163 3.740 1.00 0.00 S ATOM 0 H CYS A 5 5.357 -2.905 2.589 1.00 0.00 H new ATOM 0 HA CYS A 5 2.547 -1.980 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.852 -4.075 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.009 -2.884 5.085 1.00 0.00 H new ATOM 79 N LYS A 6 3.004 -0.055 4.035 1.00 0.00 N ATOM 80 CA LYS A 6 3.336 1.185 4.727 1.00 0.00 C ATOM 81 C LYS A 6 2.134 1.716 5.500 1.00 0.00 C ATOM 82 O LYS A 6 0.997 1.630 5.035 1.00 0.00 O ATOM 83 CB LYS A 6 3.818 2.238 3.726 1.00 0.00 C ATOM 84 CG LYS A 6 5.322 2.232 3.513 1.00 0.00 C ATOM 85 CD LYS A 6 5.695 1.588 2.188 1.00 0.00 C ATOM 86 CE LYS A 6 7.199 1.606 1.964 1.00 0.00 C ATOM 87 NZ LYS A 6 7.680 2.946 1.528 1.00 0.00 N ATOM 0 H LYS A 6 2.028 -0.128 3.746 1.00 0.00 H new ATOM 0 HA LYS A 6 4.136 0.973 5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.323 2.071 2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.513 3.225 4.074 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.698 3.255 3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.804 1.693 4.329 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.335 0.559 2.168 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.198 2.115 1.373 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.707 1.320 2.885 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.463 0.863 1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.710 2.916 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.215 3.208 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.451 3.651 2.257 1.00 0.00 H new ATOM 101 N ARG A 7 2.393 2.266 6.682 1.00 0.00 N ATOM 102 CA ARG A 7 1.331 2.811 7.520 1.00 0.00 C ATOM 103 C ARG A 7 0.977 4.232 7.092 1.00 0.00 C ATOM 104 O ARG A 7 -0.104 4.480 6.560 1.00 0.00 O ATOM 105 CB ARG A 7 1.755 2.800 8.990 1.00 0.00 C ATOM 106 CG ARG A 7 0.705 3.365 9.931 1.00 0.00 C ATOM 107 CD ARG A 7 -0.009 2.262 10.696 1.00 0.00 C ATOM 108 NE ARG A 7 -0.786 2.786 11.817 1.00 0.00 N ATOM 109 CZ ARG A 7 -1.170 2.050 12.853 1.00 0.00 C ATOM 110 NH1 ARG A 7 -0.852 0.764 12.911 1.00 0.00 N ATOM 111 NH2 ARG A 7 -1.875 2.599 13.834 1.00 0.00 N ATOM 0 H ARG A 7 3.328 2.346 7.081 1.00 0.00 H new ATOM 0 HA ARG A 7 0.448 2.183 7.399 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.982 1.776 9.286 1.00 0.00 H new ATOM 0 HB3 ARG A 7 2.675 3.375 9.098 1.00 0.00 H new ATOM 0 HG2 ARG A 7 1.177 4.051 10.635 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.022 3.944 9.361 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.670 1.721 10.019 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.724 1.545 11.067 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.048 3.772 11.803 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.311 0.338 12.158 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.148 0.201 13.708 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -2.123 3.588 13.793 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.169 2.032 14.629 1.00 0.00 H new ATOM 125 N ASN A 8 1.897 5.162 7.329 1.00 0.00 N ATOM 126 CA ASN A 8 1.682 6.559 6.970 1.00 0.00 C ATOM 127 C ASN A 8 2.542 6.952 5.773 1.00 0.00 C ATOM 128 O ASN A 8 2.993 8.091 5.666 1.00 0.00 O ATOM 129 CB ASN A 8 1.998 7.468 8.159 1.00 0.00 C ATOM 130 CG ASN A 8 0.919 7.424 9.224 1.00 0.00 C ATOM 131 OD1 ASN A 8 0.069 8.312 9.299 1.00 0.00 O ATOM 132 ND2 ASN A 8 0.948 6.388 10.053 1.00 0.00 N ATOM 0 H ASN A 8 2.798 4.973 7.768 1.00 0.00 H new ATOM 0 HA ASN A 8 0.634 6.680 6.697 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.950 7.170 8.598 1.00 0.00 H new ATOM 0 HB3 ASN A 8 2.116 8.493 7.808 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.247 6.304 10.789 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.671 5.675 9.954 1.00 0.00 H new ATOM 139 N GLY A 9 2.765 5.998 4.873 1.00 0.00 N ATOM 140 CA GLY A 9 3.570 6.264 3.695 1.00 0.00 C ATOM 141 C GLY A 9 5.050 6.059 3.946 1.00 0.00 C ATOM 142 O GLY A 9 5.890 6.537 3.182 1.00 0.00 O ATOM 0 H GLY A 9 2.403 5.047 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.248 5.611 2.884 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.399 7.289 3.366 1.00 0.00 H new ATOM 146 N LEU A 10 5.373 5.348 5.021 1.00 0.00 N ATOM 147 CA LEU A 10 6.764 5.082 5.373 1.00 0.00 C ATOM 148 C LEU A 10 6.958 3.619 5.758 1.00 0.00 C ATOM 149 O LEU A 10 6.037 2.947 6.224 1.00 0.00 O ATOM 150 CB LEU A 10 7.201 5.988 6.526 1.00 0.00 C ATOM 151 CG LEU A 10 6.944 7.484 6.339 1.00 0.00 C ATOM 152 CD1 LEU A 10 6.359 8.087 7.606 1.00 0.00 C ATOM 153 CD2 LEU A 10 8.229 8.201 5.949 1.00 0.00 C ATOM 0 H LEU A 10 4.691 4.945 5.664 1.00 0.00 H new ATOM 0 HA LEU A 10 7.381 5.293 4.500 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.689 5.662 7.432 1.00 0.00 H new ATOM 0 HB3 LEU A 10 8.268 5.841 6.693 1.00 0.00 H new ATOM 0 HG LEU A 10 6.221 7.611 5.533 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.183 9.152 7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.416 7.593 7.842 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.058 7.949 8.431 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.028 9.264 5.820 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.974 8.065 6.733 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.607 7.787 5.014 1.00 0.00 H new ATOM 165 N PRO A 11 8.185 3.114 5.563 1.00 0.00 N ATOM 166 CA PRO A 11 8.529 1.726 5.886 1.00 0.00 C ATOM 167 C PRO A 11 8.556 1.470 7.390 1.00 0.00 C ATOM 168 O PRO A 11 9.625 1.367 7.993 1.00 0.00 O ATOM 169 CB PRO A 11 9.930 1.560 5.291 1.00 0.00 C ATOM 170 CG PRO A 11 10.494 2.938 5.261 1.00 0.00 C ATOM 171 CD PRO A 11 9.330 3.857 5.012 1.00 0.00 C ATOM 0 HA PRO A 11 7.796 1.022 5.491 1.00 0.00 H new ATOM 0 HB2 PRO A 11 10.542 0.895 5.900 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.887 1.128 4.291 1.00 0.00 H new ATOM 0 HG2 PRO A 11 10.986 3.179 6.203 1.00 0.00 H new ATOM 0 HG3 PRO A 11 11.243 3.036 4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.463 4.818 5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 11 9.201 4.064 3.950 1.00 0.00 H new ATOM 179 N VAL A 12 7.375 1.369 7.989 1.00 0.00 N ATOM 180 CA VAL A 12 7.263 1.124 9.422 1.00 0.00 C ATOM 181 C VAL A 12 6.470 -0.148 9.702 1.00 0.00 C ATOM 182 O VAL A 12 5.948 -0.338 10.801 1.00 0.00 O ATOM 183 CB VAL A 12 6.587 2.306 10.143 1.00 0.00 C ATOM 184 CG1 VAL A 12 7.327 3.602 9.851 1.00 0.00 C ATOM 185 CG2 VAL A 12 5.126 2.412 9.736 1.00 0.00 C ATOM 0 H VAL A 12 6.481 1.453 7.504 1.00 0.00 H new ATOM 0 HA VAL A 12 8.278 1.008 9.803 1.00 0.00 H new ATOM 0 HB VAL A 12 6.628 2.127 11.217 1.00 0.00 H new ATOM 0 HG11 VAL A 12 6.836 4.426 10.368 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.357 3.519 10.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 7.319 3.791 8.778 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.664 3.252 10.255 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.059 2.569 8.659 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.607 1.491 10.002 1.00 0.00 H new ATOM 195 N CYS A 13 6.385 -1.018 8.701 1.00 0.00 N ATOM 196 CA CYS A 13 5.656 -2.273 8.838 1.00 0.00 C ATOM 197 C CYS A 13 6.536 -3.458 8.451 1.00 0.00 C ATOM 198 O CYS A 13 6.506 -4.504 9.097 1.00 0.00 O ATOM 199 CB CYS A 13 4.397 -2.253 7.968 1.00 0.00 C ATOM 200 SG CYS A 13 3.459 -0.694 8.053 1.00 0.00 S ATOM 0 H CYS A 13 6.812 -0.877 7.786 1.00 0.00 H new ATOM 0 HA CYS A 13 5.366 -2.384 9.883 1.00 0.00 H new ATOM 0 HB2 CYS A 13 4.681 -2.437 6.932 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.746 -3.073 8.271 1.00 0.00 H new ATOM 205 N GLY A 14 7.320 -3.285 7.391 1.00 0.00 N ATOM 206 CA GLY A 14 8.198 -4.347 6.936 1.00 0.00 C ATOM 207 C GLY A 14 7.465 -5.658 6.734 1.00 0.00 C ATOM 208 O GLY A 14 7.985 -6.724 7.062 1.00 0.00 O ATOM 0 H GLY A 14 7.363 -2.428 6.839 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.668 -4.049 5.999 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.998 -4.490 7.663 1.00 0.00 H new ATOM 212 N GLU A 15 6.253 -5.580 6.195 1.00 0.00 N ATOM 213 CA GLU A 15 5.446 -6.771 5.953 1.00 0.00 C ATOM 214 C GLU A 15 4.798 -6.717 4.572 1.00 0.00 C ATOM 215 O GLU A 15 3.624 -6.370 4.438 1.00 0.00 O ATOM 216 CB GLU A 15 4.369 -6.912 7.030 1.00 0.00 C ATOM 217 CG GLU A 15 3.602 -5.627 7.295 1.00 0.00 C ATOM 218 CD GLU A 15 2.680 -5.735 8.494 1.00 0.00 C ATOM 219 OE1 GLU A 15 3.153 -6.156 9.570 1.00 0.00 O ATOM 220 OE2 GLU A 15 1.486 -5.397 8.356 1.00 0.00 O ATOM 0 H GLU A 15 5.808 -4.705 5.917 1.00 0.00 H new ATOM 0 HA GLU A 15 6.104 -7.639 5.993 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.666 -7.689 6.730 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.836 -7.245 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.309 -4.813 7.457 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.016 -5.369 6.413 1.00 0.00 H new ATOM 227 N THR A 16 5.571 -7.063 3.548 1.00 0.00 N ATOM 228 CA THR A 16 5.074 -7.054 2.178 1.00 0.00 C ATOM 229 C THR A 16 3.839 -7.936 2.034 1.00 0.00 C ATOM 230 O THR A 16 3.923 -9.160 2.139 1.00 0.00 O ATOM 231 CB THR A 16 6.151 -7.532 1.186 1.00 0.00 C ATOM 232 OG1 THR A 16 6.532 -8.879 1.488 1.00 0.00 O ATOM 233 CG2 THR A 16 7.375 -6.630 1.239 1.00 0.00 C ATOM 0 H THR A 16 6.544 -7.353 3.642 1.00 0.00 H new ATOM 0 HA THR A 16 4.809 -6.023 1.946 1.00 0.00 H new ATOM 0 HB THR A 16 5.731 -7.490 0.181 1.00 0.00 H new ATOM 0 HG1 THR A 16 5.734 -9.402 1.711 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.122 -6.988 0.530 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.088 -5.611 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.794 -6.644 2.245 1.00 0.00 H new ATOM 241 N CYS A 17 2.693 -7.308 1.794 1.00 0.00 N ATOM 242 CA CYS A 17 1.440 -8.036 1.635 1.00 0.00 C ATOM 243 C CYS A 17 1.354 -8.677 0.253 1.00 0.00 C ATOM 244 O CYS A 17 1.737 -8.072 -0.749 1.00 0.00 O ATOM 245 CB CYS A 17 0.251 -7.098 1.850 1.00 0.00 C ATOM 246 SG CYS A 17 0.220 -5.667 0.723 1.00 0.00 S ATOM 0 H CYS A 17 2.606 -6.296 1.705 1.00 0.00 H new ATOM 0 HA CYS A 17 1.411 -8.827 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.672 -7.664 1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.268 -6.737 2.878 1.00 0.00 H new ATOM 251 N THR A 18 0.849 -9.906 0.207 1.00 0.00 N ATOM 252 CA THR A 18 0.713 -10.629 -1.051 1.00 0.00 C ATOM 253 C THR A 18 -0.735 -11.039 -1.296 1.00 0.00 C ATOM 254 O THR A 18 -1.012 -11.919 -2.112 1.00 0.00 O ATOM 255 CB THR A 18 1.601 -11.887 -1.074 1.00 0.00 C ATOM 256 OG1 THR A 18 1.707 -12.436 0.244 1.00 0.00 O ATOM 257 CG2 THR A 18 2.989 -11.561 -1.606 1.00 0.00 C ATOM 0 H THR A 18 0.528 -10.421 1.027 1.00 0.00 H new ATOM 0 HA THR A 18 1.035 -9.951 -1.842 1.00 0.00 H new ATOM 0 HB THR A 18 1.138 -12.619 -1.736 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.272 -13.237 0.220 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.598 -12.465 -1.613 1.00 0.00 H new ATOM 0 HG22 THR A 18 2.907 -11.171 -2.621 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.457 -10.813 -0.966 1.00 0.00 H new ATOM 265 N LEU A 19 -1.655 -10.395 -0.586 1.00 0.00 N ATOM 266 CA LEU A 19 -3.076 -10.692 -0.728 1.00 0.00 C ATOM 267 C LEU A 19 -3.898 -9.408 -0.787 1.00 0.00 C ATOM 268 O LEU A 19 -5.125 -9.440 -0.703 1.00 0.00 O ATOM 269 CB LEU A 19 -3.553 -11.563 0.436 1.00 0.00 C ATOM 270 CG LEU A 19 -2.640 -11.606 1.661 1.00 0.00 C ATOM 271 CD1 LEU A 19 -2.556 -10.235 2.313 1.00 0.00 C ATOM 272 CD2 LEU A 19 -3.133 -12.644 2.658 1.00 0.00 C ATOM 0 H LEU A 19 -1.442 -9.664 0.093 1.00 0.00 H new ATOM 0 HA LEU A 19 -3.217 -11.235 -1.663 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.534 -11.207 0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.686 -12.581 0.071 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.640 -11.892 1.335 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.902 -10.285 3.183 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.155 -9.516 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -3.551 -9.919 2.625 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.471 -12.660 3.524 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -4.143 -12.389 2.979 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.139 -13.627 2.187 1.00 0.00 H new ATOM 284 N GLY A 20 -3.211 -8.279 -0.934 1.00 0.00 N ATOM 285 CA GLY A 20 -3.894 -7.000 -1.004 1.00 0.00 C ATOM 286 C GLY A 20 -4.349 -6.510 0.356 1.00 0.00 C ATOM 287 O GLY A 20 -5.446 -5.968 0.495 1.00 0.00 O ATOM 0 H GLY A 20 -2.195 -8.227 -1.006 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.229 -6.260 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.758 -7.089 -1.662 1.00 0.00 H new ATOM 291 N THR A 21 -3.504 -6.701 1.365 1.00 0.00 N ATOM 292 CA THR A 21 -3.826 -6.277 2.722 1.00 0.00 C ATOM 293 C THR A 21 -2.700 -6.625 3.688 1.00 0.00 C ATOM 294 O THR A 21 -2.338 -7.792 3.842 1.00 0.00 O ATOM 295 CB THR A 21 -5.132 -6.926 3.218 1.00 0.00 C ATOM 296 OG1 THR A 21 -5.317 -6.651 4.611 1.00 0.00 O ATOM 297 CG2 THR A 21 -5.109 -8.430 2.991 1.00 0.00 C ATOM 0 H THR A 21 -2.592 -7.147 1.268 1.00 0.00 H new ATOM 0 HA THR A 21 -3.955 -5.195 2.693 1.00 0.00 H new ATOM 0 HB THR A 21 -5.961 -6.502 2.651 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.150 -7.066 4.918 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.041 -8.866 3.349 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.997 -8.636 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.272 -8.867 3.535 1.00 0.00 H new ATOM 305 N CYS A 22 -2.149 -5.606 4.339 1.00 0.00 N ATOM 306 CA CYS A 22 -1.063 -5.804 5.292 1.00 0.00 C ATOM 307 C CYS A 22 -1.456 -6.818 6.362 1.00 0.00 C ATOM 308 O CYS A 22 -2.639 -7.090 6.569 1.00 0.00 O ATOM 309 CB CYS A 22 -0.684 -4.475 5.948 1.00 0.00 C ATOM 310 SG CYS A 22 0.038 -3.258 4.800 1.00 0.00 S ATOM 0 H CYS A 22 -2.437 -4.634 4.224 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.202 -6.192 4.748 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.573 -4.042 6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.028 -4.668 6.751 1.00 0.00 H new ATOM 315 N SER A 23 -0.457 -7.374 7.038 1.00 0.00 N ATOM 316 CA SER A 23 -0.697 -8.361 8.085 1.00 0.00 C ATOM 317 C SER A 23 -1.198 -7.689 9.360 1.00 0.00 C ATOM 318 O SER A 23 -2.215 -8.089 9.929 1.00 0.00 O ATOM 319 CB SER A 23 0.582 -9.147 8.378 1.00 0.00 C ATOM 320 OG SER A 23 0.694 -10.274 7.527 1.00 0.00 O ATOM 0 H SER A 23 0.527 -7.158 6.880 1.00 0.00 H new ATOM 0 HA SER A 23 -1.465 -9.050 7.732 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.449 -8.500 8.245 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.583 -9.472 9.419 1.00 0.00 H new ATOM 0 HG SER A 23 1.520 -10.759 7.733 1.00 0.00 H new ATOM 326 N THR A 24 -0.477 -6.664 9.804 1.00 0.00 N ATOM 327 CA THR A 24 -0.846 -5.937 11.012 1.00 0.00 C ATOM 328 C THR A 24 -2.190 -5.238 10.844 1.00 0.00 C ATOM 329 O THR A 24 -2.792 -5.282 9.772 1.00 0.00 O ATOM 330 CB THR A 24 0.221 -4.891 11.386 1.00 0.00 C ATOM 331 OG1 THR A 24 -0.033 -4.379 12.699 1.00 0.00 O ATOM 332 CG2 THR A 24 0.231 -3.746 10.383 1.00 0.00 C ATOM 0 H THR A 24 0.366 -6.319 9.345 1.00 0.00 H new ATOM 0 HA THR A 24 -0.920 -6.672 11.813 1.00 0.00 H new ATOM 0 HB THR A 24 1.196 -5.377 11.369 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.651 -3.716 12.930 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.992 -3.020 10.668 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.454 -4.135 9.389 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.746 -3.263 10.373 1.00 0.00 H new ATOM 340 N GLN A 25 -2.654 -4.593 11.910 1.00 0.00 N ATOM 341 CA GLN A 25 -3.927 -3.884 11.878 1.00 0.00 C ATOM 342 C GLN A 25 -3.711 -2.374 11.901 1.00 0.00 C ATOM 343 O GLN A 25 -3.724 -1.751 12.961 1.00 0.00 O ATOM 344 CB GLN A 25 -4.798 -4.303 13.064 1.00 0.00 C ATOM 345 CG GLN A 25 -6.183 -3.676 13.054 1.00 0.00 C ATOM 346 CD GLN A 25 -7.289 -4.700 13.209 1.00 0.00 C ATOM 347 OE1 GLN A 25 -7.214 -5.800 12.659 1.00 0.00 O ATOM 348 NE2 GLN A 25 -8.324 -4.345 13.961 1.00 0.00 N ATOM 0 H GLN A 25 -2.168 -4.547 12.805 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.436 -4.146 10.950 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.900 -5.388 13.064 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -4.292 -4.030 13.990 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.253 -2.947 13.861 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.325 -3.133 12.120 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -8.345 -3.424 14.398 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -9.098 -4.994 14.102 1.00 0.00 H new ATOM 357 N GLY A 26 -3.511 -1.792 10.722 1.00 0.00 N ATOM 358 CA GLY A 26 -3.294 -0.360 10.629 1.00 0.00 C ATOM 359 C GLY A 26 -2.491 0.026 9.403 1.00 0.00 C ATOM 360 O GLY A 26 -2.708 1.088 8.818 1.00 0.00 O ATOM 0 H GLY A 26 -3.495 -2.287 9.830 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -4.257 0.149 10.604 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.774 -0.015 11.523 1.00 0.00 H new ATOM 364 N CYS A 27 -1.558 -0.837 9.013 1.00 0.00 N ATOM 365 CA CYS A 27 -0.717 -0.580 7.850 1.00 0.00 C ATOM 366 C CYS A 27 -1.501 -0.783 6.556 1.00 0.00 C ATOM 367 O CYS A 27 -2.468 -1.545 6.515 1.00 0.00 O ATOM 368 CB CYS A 27 0.506 -1.499 7.867 1.00 0.00 C ATOM 369 SG CYS A 27 1.777 -1.021 9.081 1.00 0.00 S ATOM 0 H CYS A 27 -1.366 -1.720 9.486 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.385 0.457 7.894 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.180 -2.517 8.080 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.953 -1.509 6.873 1.00 0.00 H new ATOM 374 N THR A 28 -1.078 -0.096 5.500 1.00 0.00 N ATOM 375 CA THR A 28 -1.739 -0.199 4.205 1.00 0.00 C ATOM 376 C THR A 28 -0.741 -0.532 3.103 1.00 0.00 C ATOM 377 O THR A 28 0.400 -0.070 3.124 1.00 0.00 O ATOM 378 CB THR A 28 -2.471 1.107 3.843 1.00 0.00 C ATOM 379 OG1 THR A 28 -3.202 0.936 2.623 1.00 0.00 O ATOM 380 CG2 THR A 28 -1.485 2.256 3.693 1.00 0.00 C ATOM 0 H THR A 28 -0.280 0.539 5.516 1.00 0.00 H new ATOM 0 HA THR A 28 -2.468 -1.005 4.285 1.00 0.00 H new ATOM 0 HB THR A 28 -3.163 1.346 4.650 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.666 1.770 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.025 3.168 3.437 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.951 2.402 4.632 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.772 2.023 2.902 1.00 0.00 H new ATOM 388 N CYS A 29 -1.177 -1.337 2.139 1.00 0.00 N ATOM 389 CA CYS A 29 -0.322 -1.732 1.027 1.00 0.00 C ATOM 390 C CYS A 29 -0.122 -0.572 0.056 1.00 0.00 C ATOM 391 O CYS A 29 -0.989 -0.283 -0.769 1.00 0.00 O ATOM 392 CB CYS A 29 -0.928 -2.928 0.290 1.00 0.00 C ATOM 393 SG CYS A 29 -1.191 -4.393 1.341 1.00 0.00 S ATOM 0 H CYS A 29 -2.118 -1.728 2.106 1.00 0.00 H new ATOM 0 HA CYS A 29 0.649 -2.017 1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.882 -2.629 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.274 -3.201 -0.538 1.00 0.00 H new TER 398 CYS A 29