USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.193 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0228 USER MOD Single : A 12 ASN : amide:sc= 1.09 K(o=1.1,f=-0.2) USER MOD Single : A 14 ASN : amide:sc= 0.287 X(o=0.29,f=0) USER MOD Single : A 21 THR OG1 : rot 119:sc= 0.725 USER MOD Single : A 28 THR OG1 : rot 76:sc= 0.935 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -87:sc= 0.661 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.353 K(o=-0.35,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.451 -4.633 1.874 1.00 0.00 N ATOM 2 C THR A 1 -6.187 -3.790 1.323 1.00 0.00 C ATOM 3 O THR A 1 -6.587 -3.644 0.184 1.00 0.00 O ATOM 4 CB THR A 1 -6.592 -5.537 3.086 1.00 0.00 C ATOM 5 OG1 THR A 1 -5.349 -5.266 3.716 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.400 -6.610 2.013 1.00 0.00 C ATOM 16 N THR A 2 -4.944 -3.549 1.639 1.00 0.00 N ATOM 17 CA THR A 2 -3.987 -3.087 0.594 1.00 0.00 C ATOM 18 C THR A 2 -2.904 -4.145 0.357 1.00 0.00 C ATOM 19 O THR A 2 -2.557 -4.902 1.242 1.00 0.00 O ATOM 20 CB THR A 2 -3.370 -1.807 1.160 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.146 -1.350 2.260 1.00 0.00 O ATOM 22 CG2 THR A 2 -3.341 -0.732 0.074 1.00 0.00 C ATOM 0 H THR A 2 -4.550 -3.652 2.574 1.00 0.00 H new ATOM 0 HA THR A 2 -4.477 -2.916 -0.365 1.00 0.00 H new ATOM 0 HB THR A 2 -2.353 -2.012 1.495 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.749 -0.531 2.623 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.901 0.180 0.477 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.744 -1.082 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.357 -0.527 -0.262 1.00 0.00 H new ATOM 30 N CYS A 3 -2.367 -4.196 -0.829 1.00 0.00 N ATOM 31 CA CYS A 3 -1.304 -5.197 -1.129 1.00 0.00 C ATOM 32 C CYS A 3 -0.285 -4.591 -2.097 1.00 0.00 C ATOM 33 O CYS A 3 -0.593 -4.300 -3.236 1.00 0.00 O ATOM 34 CB CYS A 3 -2.034 -6.375 -1.778 1.00 0.00 C ATOM 35 SG CYS A 3 -3.285 -7.018 -0.638 1.00 0.00 S ATOM 0 H CYS A 3 -2.619 -3.586 -1.607 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.758 -5.507 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.505 -6.056 -2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.323 -7.160 -2.034 1.00 0.00 H new ATOM 40 N CYS A 4 0.923 -4.388 -1.651 1.00 0.00 N ATOM 41 CA CYS A 4 1.958 -3.792 -2.543 1.00 0.00 C ATOM 42 C CYS A 4 2.863 -4.884 -3.119 1.00 0.00 C ATOM 43 O CYS A 4 3.067 -5.913 -2.505 1.00 0.00 O ATOM 44 CB CYS A 4 2.760 -2.856 -1.638 1.00 0.00 C ATOM 45 SG CYS A 4 1.791 -1.374 -1.232 1.00 0.00 S ATOM 0 H CYS A 4 1.239 -4.609 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 4 1.518 -3.269 -3.392 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.038 -3.377 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.686 -2.567 -2.134 1.00 0.00 H new ATOM 50 N PRO A 5 3.379 -4.617 -4.289 1.00 0.00 N ATOM 51 CA PRO A 5 4.276 -5.580 -4.969 1.00 0.00 C ATOM 52 C PRO A 5 5.670 -5.548 -4.342 1.00 0.00 C ATOM 53 O PRO A 5 5.949 -6.230 -3.376 1.00 0.00 O ATOM 54 CB PRO A 5 4.335 -5.065 -6.403 1.00 0.00 C ATOM 55 CG PRO A 5 4.030 -3.601 -6.306 1.00 0.00 C ATOM 56 CD PRO A 5 3.172 -3.399 -5.081 1.00 0.00 C ATOM 0 HA PRO A 5 3.924 -6.609 -4.896 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.318 -5.234 -6.842 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.610 -5.577 -7.036 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.950 -3.021 -6.230 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.510 -3.257 -7.200 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.472 -2.509 -4.528 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.123 -3.271 -5.347 1.00 0.00 H new ATOM 64 N SER A 6 6.545 -4.758 -4.895 1.00 0.00 N ATOM 65 CA SER A 6 7.923 -4.662 -4.362 1.00 0.00 C ATOM 66 C SER A 6 7.910 -4.122 -2.929 1.00 0.00 C ATOM 67 O SER A 6 7.195 -3.191 -2.607 1.00 0.00 O ATOM 68 CB SER A 6 8.611 -3.676 -5.302 1.00 0.00 C ATOM 69 OG SER A 6 7.691 -3.223 -6.288 1.00 0.00 O ATOM 0 H SER A 6 6.357 -4.168 -5.705 1.00 0.00 H new ATOM 0 HA SER A 6 8.428 -5.627 -4.320 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.996 -2.828 -4.735 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.465 -4.153 -5.782 1.00 0.00 H new ATOM 0 HG SER A 6 8.139 -2.589 -6.887 1.00 0.00 H new ATOM 75 N ILE A 7 8.702 -4.696 -2.065 1.00 0.00 N ATOM 76 CA ILE A 7 8.739 -4.211 -0.657 1.00 0.00 C ATOM 77 C ILE A 7 9.029 -2.709 -0.634 1.00 0.00 C ATOM 78 O ILE A 7 8.542 -1.986 0.213 1.00 0.00 O ATOM 79 CB ILE A 7 9.870 -4.995 0.005 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.480 -6.473 0.089 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.111 -4.450 1.416 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.443 -7.208 1.024 1.00 0.00 C ATOM 0 H ILE A 7 9.323 -5.478 -2.273 1.00 0.00 H new ATOM 0 HA ILE A 7 7.792 -4.360 -0.138 1.00 0.00 H new ATOM 0 HB ILE A 7 10.781 -4.890 -0.585 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.458 -6.569 0.455 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.507 -6.923 -0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.918 -5.009 1.889 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.385 -3.397 1.357 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.201 -4.556 2.007 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.163 -8.260 1.082 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.459 -7.124 0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.394 -6.765 2.019 1.00 0.00 H new ATOM 94 N VAL A 8 9.813 -2.229 -1.562 1.00 0.00 N ATOM 95 CA VAL A 8 10.120 -0.772 -1.591 1.00 0.00 C ATOM 96 C VAL A 8 8.821 0.028 -1.478 1.00 0.00 C ATOM 97 O VAL A 8 8.678 0.885 -0.629 1.00 0.00 O ATOM 98 CB VAL A 8 10.784 -0.527 -2.946 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.792 0.972 -3.247 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.222 -1.049 -2.911 1.00 0.00 C ATOM 0 H VAL A 8 10.252 -2.782 -2.298 1.00 0.00 H new ATOM 0 HA VAL A 8 10.765 -0.466 -0.767 1.00 0.00 H new ATOM 0 HB VAL A 8 10.227 -1.050 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.265 1.147 -4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.768 1.343 -3.273 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.349 1.496 -2.470 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.696 -0.875 -3.877 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.780 -0.527 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.216 -2.118 -2.698 1.00 0.00 H new ATOM 110 N ALA A 9 7.868 -0.253 -2.324 1.00 0.00 N ATOM 111 CA ALA A 9 6.576 0.483 -2.257 1.00 0.00 C ATOM 112 C ALA A 9 5.980 0.341 -0.855 1.00 0.00 C ATOM 113 O ALA A 9 5.450 1.281 -0.297 1.00 0.00 O ATOM 114 CB ALA A 9 5.677 -0.192 -3.294 1.00 0.00 C ATOM 0 H ALA A 9 7.929 -0.959 -3.057 1.00 0.00 H new ATOM 0 HA ALA A 9 6.689 1.548 -2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.703 0.297 -3.304 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.134 -0.110 -4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.553 -1.244 -3.038 1.00 0.00 H new ATOM 120 N ARG A 10 6.073 -0.827 -0.280 1.00 0.00 N ATOM 121 CA ARG A 10 5.520 -1.027 1.090 1.00 0.00 C ATOM 122 C ARG A 10 6.081 0.036 2.040 1.00 0.00 C ATOM 123 O ARG A 10 5.345 0.777 2.661 1.00 0.00 O ATOM 124 CB ARG A 10 5.988 -2.421 1.506 1.00 0.00 C ATOM 125 CG ARG A 10 5.309 -2.816 2.818 1.00 0.00 C ATOM 126 CD ARG A 10 3.804 -2.972 2.588 1.00 0.00 C ATOM 127 NE ARG A 10 3.538 -4.427 2.755 1.00 0.00 N ATOM 128 CZ ARG A 10 2.367 -4.836 3.159 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.283 -4.365 2.603 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.276 -5.715 4.119 1.00 0.00 N ATOM 0 H ARG A 10 6.507 -1.650 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 10 4.434 -0.939 1.118 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.747 -3.145 0.727 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.071 -2.432 1.627 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.729 -3.750 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.495 -2.057 3.578 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.232 -2.381 3.304 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.519 -2.630 1.593 1.00 0.00 H new ATOM 0 HE ARG A 10 4.273 -5.105 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.352 -3.677 1.853 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.367 -4.685 2.919 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.121 -6.083 4.555 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.360 -6.034 4.434 1.00 0.00 H new ATOM 144 N SER A 11 7.379 0.118 2.155 1.00 0.00 N ATOM 145 CA SER A 11 7.983 1.137 3.060 1.00 0.00 C ATOM 146 C SER A 11 7.403 2.519 2.750 1.00 0.00 C ATOM 147 O SER A 11 7.109 3.294 3.639 1.00 0.00 O ATOM 148 CB SER A 11 9.481 1.103 2.756 1.00 0.00 C ATOM 149 OG SER A 11 9.932 -0.245 2.759 1.00 0.00 O ATOM 0 H SER A 11 8.046 -0.476 1.662 1.00 0.00 H new ATOM 0 HA SER A 11 7.779 0.932 4.111 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.677 1.562 1.787 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.028 1.683 3.500 1.00 0.00 H new ATOM 0 HG SER A 11 10.892 -0.269 2.563 1.00 0.00 H new ATOM 155 N ASN A 12 7.231 2.830 1.494 1.00 0.00 N ATOM 156 CA ASN A 12 6.665 4.159 1.124 1.00 0.00 C ATOM 157 C ASN A 12 5.229 4.275 1.641 1.00 0.00 C ATOM 158 O ASN A 12 4.835 5.287 2.187 1.00 0.00 O ATOM 159 CB ASN A 12 6.686 4.189 -0.405 1.00 0.00 C ATOM 160 CG ASN A 12 8.107 4.479 -0.892 1.00 0.00 C ATOM 161 OD1 ASN A 12 8.423 5.596 -1.247 1.00 0.00 O ATOM 162 ND2 ASN A 12 8.983 3.511 -0.922 1.00 0.00 N ATOM 0 H ASN A 12 7.458 2.221 0.708 1.00 0.00 H new ATOM 0 HA ASN A 12 7.231 4.986 1.554 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.342 3.234 -0.802 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.001 4.953 -0.773 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.934 3.693 -1.244 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.717 2.573 -0.624 1.00 0.00 H new ATOM 169 N PHE A 13 4.446 3.245 1.475 1.00 0.00 N ATOM 170 CA PHE A 13 3.038 3.294 1.962 1.00 0.00 C ATOM 171 C PHE A 13 3.014 3.680 3.443 1.00 0.00 C ATOM 172 O PHE A 13 2.057 4.247 3.932 1.00 0.00 O ATOM 173 CB PHE A 13 2.502 1.877 1.763 1.00 0.00 C ATOM 174 CG PHE A 13 0.993 1.910 1.737 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.311 1.840 0.516 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.275 2.009 2.935 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.088 1.870 0.492 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.124 2.040 2.911 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.806 1.970 1.690 1.00 0.00 C ATOM 0 H PHE A 13 4.720 2.372 1.024 1.00 0.00 H new ATOM 0 HA PHE A 13 2.436 4.031 1.430 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.884 1.460 0.831 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.849 1.229 2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.865 1.763 -0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.800 2.061 3.877 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.614 1.816 -0.450 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.678 2.118 3.835 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.886 1.993 1.672 1.00 0.00 H new ATOM 189 N ASN A 14 4.067 3.384 4.157 1.00 0.00 N ATOM 190 CA ASN A 14 4.112 3.742 5.603 1.00 0.00 C ATOM 191 C ASN A 14 4.347 5.245 5.752 1.00 0.00 C ATOM 192 O ASN A 14 3.714 5.910 6.550 1.00 0.00 O ATOM 193 CB ASN A 14 5.295 2.955 6.171 1.00 0.00 C ATOM 194 CG ASN A 14 4.878 1.502 6.405 1.00 0.00 C ATOM 195 OD1 ASN A 14 4.235 1.193 7.389 1.00 0.00 O ATOM 196 ND2 ASN A 14 5.220 0.589 5.538 1.00 0.00 N ATOM 0 H ASN A 14 4.897 2.910 3.801 1.00 0.00 H new ATOM 0 HA ASN A 14 3.183 3.505 6.122 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.137 2.996 5.480 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.628 3.404 7.107 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.948 -0.383 5.686 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.760 0.847 4.712 1.00 0.00 H new ATOM 203 N VAL A 15 5.250 5.786 4.981 1.00 0.00 N ATOM 204 CA VAL A 15 5.526 7.248 5.065 1.00 0.00 C ATOM 205 C VAL A 15 4.274 8.028 4.645 1.00 0.00 C ATOM 206 O VAL A 15 3.840 8.937 5.323 1.00 0.00 O ATOM 207 CB VAL A 15 6.710 7.468 4.099 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.348 8.465 2.990 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.905 8.008 4.889 1.00 0.00 C ATOM 0 H VAL A 15 5.809 5.278 4.296 1.00 0.00 H new ATOM 0 HA VAL A 15 5.772 7.594 6.069 1.00 0.00 H new ATOM 0 HB VAL A 15 6.957 6.514 3.634 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.203 8.598 2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.502 8.083 2.419 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.082 9.424 3.435 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.746 8.166 4.214 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.634 8.954 5.358 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.187 7.289 5.658 1.00 0.00 H new ATOM 219 N CYS A 16 3.695 7.676 3.531 1.00 0.00 N ATOM 220 CA CYS A 16 2.472 8.391 3.066 1.00 0.00 C ATOM 221 C CYS A 16 1.422 8.422 4.179 1.00 0.00 C ATOM 222 O CYS A 16 0.768 9.421 4.400 1.00 0.00 O ATOM 223 CB CYS A 16 1.967 7.576 1.876 1.00 0.00 C ATOM 224 SG CYS A 16 0.422 8.294 1.264 1.00 0.00 S ATOM 0 H CYS A 16 4.016 6.924 2.921 1.00 0.00 H new ATOM 0 HA CYS A 16 2.677 9.427 2.794 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.715 7.568 1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.806 6.540 2.173 1.00 0.00 H new ATOM 229 N ARG A 17 1.253 7.333 4.878 1.00 0.00 N ATOM 230 CA ARG A 17 0.240 7.298 5.974 1.00 0.00 C ATOM 231 C ARG A 17 0.802 7.939 7.245 1.00 0.00 C ATOM 232 O ARG A 17 0.123 8.045 8.248 1.00 0.00 O ATOM 233 CB ARG A 17 -0.039 5.812 6.204 1.00 0.00 C ATOM 234 CG ARG A 17 -1.535 5.604 6.450 1.00 0.00 C ATOM 235 CD ARG A 17 -1.990 4.308 5.773 1.00 0.00 C ATOM 236 NE ARG A 17 -1.660 3.231 6.746 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.485 2.233 6.919 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.701 2.455 7.338 1.00 0.00 N ATOM 239 NH2 ARG A 17 -2.092 1.012 6.673 1.00 0.00 N ATOM 0 H ARG A 17 1.772 6.466 4.739 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.663 7.852 5.716 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.282 5.233 5.338 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.534 5.452 7.058 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.735 5.557 7.520 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.100 6.449 6.057 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.058 4.330 5.555 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.474 4.155 4.825 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.790 3.272 7.277 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.008 3.408 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.344 1.675 7.473 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.142 0.838 6.346 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -2.736 0.232 6.808 1.00 0.00 H new ATOM 253 N LEU A 18 2.034 8.368 7.217 1.00 0.00 N ATOM 254 CA LEU A 18 2.628 8.999 8.430 1.00 0.00 C ATOM 255 C LEU A 18 1.712 10.116 8.951 1.00 0.00 C ATOM 256 O LEU A 18 1.332 10.107 10.104 1.00 0.00 O ATOM 257 CB LEU A 18 3.985 9.547 7.977 1.00 0.00 C ATOM 258 CG LEU A 18 4.569 10.463 9.057 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.446 9.640 10.003 1.00 0.00 C ATOM 260 CD2 LEU A 18 5.418 11.549 8.395 1.00 0.00 C ATOM 0 H LEU A 18 2.654 8.309 6.409 1.00 0.00 H new ATOM 0 HA LEU A 18 2.745 8.293 9.252 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.671 8.723 7.778 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.870 10.099 7.044 1.00 0.00 H new ATOM 0 HG LEU A 18 3.758 10.925 9.621 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.862 10.291 10.772 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.844 8.862 10.473 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.257 9.180 9.439 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.835 12.202 9.161 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.229 11.085 7.833 1.00 0.00 H new ATOM 0 HD23 LEU A 18 4.796 12.135 7.718 1.00 0.00 H new ATOM 272 N PRO A 19 1.376 11.044 8.088 1.00 0.00 N ATOM 273 CA PRO A 19 0.487 12.164 8.494 1.00 0.00 C ATOM 274 C PRO A 19 -0.936 11.653 8.743 1.00 0.00 C ATOM 275 O PRO A 19 -1.516 11.890 9.783 1.00 0.00 O ATOM 276 CB PRO A 19 0.523 13.105 7.292 1.00 0.00 C ATOM 277 CG PRO A 19 0.881 12.230 6.136 1.00 0.00 C ATOM 278 CD PRO A 19 1.778 11.151 6.678 1.00 0.00 C ATOM 0 HA PRO A 19 0.803 12.648 9.418 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.442 13.589 7.139 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.258 13.897 7.431 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.013 11.800 5.683 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.388 12.802 5.359 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.637 10.209 6.148 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.830 11.418 6.580 1.00 0.00 H new ATOM 286 N GLY A 20 -1.500 10.955 7.795 1.00 0.00 N ATOM 287 CA GLY A 20 -2.884 10.431 7.980 1.00 0.00 C ATOM 288 C GLY A 20 -3.615 10.427 6.637 1.00 0.00 C ATOM 289 O GLY A 20 -4.788 10.736 6.557 1.00 0.00 O ATOM 0 H GLY A 20 -1.064 10.725 6.902 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.850 9.422 8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.424 11.048 8.698 1.00 0.00 H new ATOM 293 N THR A 21 -2.935 10.076 5.580 1.00 0.00 N ATOM 294 CA THR A 21 -3.591 10.047 4.245 1.00 0.00 C ATOM 295 C THR A 21 -4.252 8.683 4.022 1.00 0.00 C ATOM 296 O THR A 21 -3.815 7.689 4.568 1.00 0.00 O ATOM 297 CB THR A 21 -2.453 10.269 3.245 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.239 10.509 3.946 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.771 11.474 2.357 1.00 0.00 C ATOM 0 H THR A 21 -1.951 9.808 5.585 1.00 0.00 H new ATOM 0 HA THR A 21 -4.372 10.800 4.143 1.00 0.00 H new ATOM 0 HB THR A 21 -2.346 9.379 2.625 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.587 9.813 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.958 11.628 1.647 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.698 11.291 1.813 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.884 12.363 2.977 1.00 0.00 H new ATOM 307 N PRO A 22 -5.289 8.680 3.229 1.00 0.00 N ATOM 308 CA PRO A 22 -6.020 7.421 2.940 1.00 0.00 C ATOM 309 C PRO A 22 -5.177 6.501 2.051 1.00 0.00 C ATOM 310 O PRO A 22 -4.310 6.943 1.323 1.00 0.00 O ATOM 311 CB PRO A 22 -7.272 7.894 2.208 1.00 0.00 C ATOM 312 CG PRO A 22 -6.896 9.214 1.614 1.00 0.00 C ATOM 313 CD PRO A 22 -5.875 9.831 2.534 1.00 0.00 C ATOM 0 HA PRO A 22 -6.250 6.844 3.836 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.570 7.184 1.436 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -8.115 7.994 2.892 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.486 9.084 0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.770 9.858 1.519 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.121 10.389 1.978 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.336 10.528 3.233 1.00 0.00 H new ATOM 321 N GLU A 23 -5.425 5.221 2.111 1.00 0.00 N ATOM 322 CA GLU A 23 -4.642 4.264 1.279 1.00 0.00 C ATOM 323 C GLU A 23 -4.684 4.676 -0.196 1.00 0.00 C ATOM 324 O GLU A 23 -3.668 4.755 -0.858 1.00 0.00 O ATOM 325 CB GLU A 23 -5.334 2.916 1.479 1.00 0.00 C ATOM 326 CG GLU A 23 -5.149 2.458 2.928 1.00 0.00 C ATOM 327 CD GLU A 23 -6.496 2.500 3.652 1.00 0.00 C ATOM 328 OE1 GLU A 23 -7.071 1.444 3.855 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.930 3.588 3.991 1.00 0.00 O ATOM 0 H GLU A 23 -6.139 4.796 2.703 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.591 4.234 1.565 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.395 3.002 1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.917 2.176 0.796 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.743 1.447 2.952 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.431 3.102 3.435 1.00 0.00 H new ATOM 336 N ALA A 24 -5.852 4.936 -0.716 1.00 0.00 N ATOM 337 CA ALA A 24 -5.960 5.338 -2.149 1.00 0.00 C ATOM 338 C ALA A 24 -4.852 6.330 -2.508 1.00 0.00 C ATOM 339 O ALA A 24 -4.157 6.170 -3.493 1.00 0.00 O ATOM 340 CB ALA A 24 -7.331 6.002 -2.273 1.00 0.00 C ATOM 0 H ALA A 24 -6.737 4.888 -0.211 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.855 4.488 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.486 6.327 -3.302 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.107 5.288 -1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.379 6.865 -1.609 1.00 0.00 H new ATOM 346 N LEU A 25 -4.684 7.356 -1.721 1.00 0.00 N ATOM 347 CA LEU A 25 -3.625 8.361 -2.016 1.00 0.00 C ATOM 348 C LEU A 25 -2.244 7.697 -2.031 1.00 0.00 C ATOM 349 O LEU A 25 -1.422 7.974 -2.882 1.00 0.00 O ATOM 350 CB LEU A 25 -3.724 9.373 -0.875 1.00 0.00 C ATOM 351 CG LEU A 25 -3.664 10.791 -1.441 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.789 11.633 -0.835 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.314 11.421 -1.094 1.00 0.00 C ATOM 0 H LEU A 25 -5.236 7.542 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.756 8.827 -2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.655 9.228 -0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.910 9.219 -0.167 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.782 10.754 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.745 12.644 -1.240 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.752 11.185 -1.081 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.673 11.670 0.248 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.270 12.433 -1.497 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.197 11.457 -0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.512 10.823 -1.526 1.00 0.00 H new ATOM 365 N CYS A 26 -1.980 6.827 -1.095 1.00 0.00 N ATOM 366 CA CYS A 26 -0.649 6.152 -1.057 1.00 0.00 C ATOM 367 C CYS A 26 -0.585 5.034 -2.103 1.00 0.00 C ATOM 368 O CYS A 26 0.346 4.950 -2.880 1.00 0.00 O ATOM 369 CB CYS A 26 -0.540 5.570 0.352 1.00 0.00 C ATOM 370 SG CYS A 26 -0.956 6.847 1.567 1.00 0.00 S ATOM 0 H CYS A 26 -2.627 6.554 -0.355 1.00 0.00 H new ATOM 0 HA CYS A 26 0.166 6.841 -1.281 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.213 4.719 0.458 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.471 5.201 0.528 1.00 0.00 H new ATOM 375 N ALA A 27 -1.565 4.172 -2.125 1.00 0.00 N ATOM 376 CA ALA A 27 -1.557 3.057 -3.118 1.00 0.00 C ATOM 377 C ALA A 27 -1.605 3.613 -4.544 1.00 0.00 C ATOM 378 O ALA A 27 -1.252 2.940 -5.492 1.00 0.00 O ATOM 379 CB ALA A 27 -2.820 2.253 -2.816 1.00 0.00 C ATOM 0 H ALA A 27 -2.371 4.191 -1.500 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.656 2.448 -3.047 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.889 1.411 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.778 1.881 -1.792 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.695 2.892 -2.935 1.00 0.00 H new ATOM 385 N THR A 28 -2.042 4.831 -4.704 1.00 0.00 N ATOM 386 CA THR A 28 -2.115 5.423 -6.070 1.00 0.00 C ATOM 387 C THR A 28 -0.786 6.092 -6.433 1.00 0.00 C ATOM 388 O THR A 28 -0.439 6.215 -7.592 1.00 0.00 O ATOM 389 CB THR A 28 -3.235 6.461 -5.992 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.474 5.802 -5.779 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.293 7.249 -7.302 1.00 0.00 C ATOM 0 H THR A 28 -2.352 5.442 -3.949 1.00 0.00 H new ATOM 0 HA THR A 28 -2.308 4.671 -6.835 1.00 0.00 H new ATOM 0 HB THR A 28 -3.041 7.146 -5.166 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.537 5.519 -4.843 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.091 7.989 -7.246 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.341 7.754 -7.465 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.488 6.566 -8.129 1.00 0.00 H new ATOM 399 N TYR A 29 -0.039 6.526 -5.455 1.00 0.00 N ATOM 400 CA TYR A 29 1.264 7.186 -5.754 1.00 0.00 C ATOM 401 C TYR A 29 2.423 6.213 -5.514 1.00 0.00 C ATOM 402 O TYR A 29 3.552 6.480 -5.874 1.00 0.00 O ATOM 403 CB TYR A 29 1.343 8.365 -4.783 1.00 0.00 C ATOM 404 CG TYR A 29 2.272 9.415 -5.342 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.520 9.631 -4.748 1.00 0.00 C ATOM 406 CD2 TYR A 29 1.885 10.175 -6.454 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.383 10.605 -5.265 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.748 11.149 -6.971 1.00 0.00 C ATOM 409 CZ TYR A 29 3.997 11.363 -6.377 1.00 0.00 C ATOM 410 OH TYR A 29 4.847 12.323 -6.886 1.00 0.00 O ATOM 0 H TYR A 29 -0.273 6.453 -4.465 1.00 0.00 H new ATOM 0 HA TYR A 29 1.333 7.507 -6.793 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.351 8.788 -4.626 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.702 8.026 -3.811 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.818 9.046 -3.890 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.921 10.009 -6.912 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.346 10.771 -4.806 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.450 11.735 -7.828 1.00 0.00 H new ATOM 0 HH TYR A 29 4.426 12.756 -7.658 1.00 0.00 H new ATOM 420 N THR A 30 2.154 5.088 -4.910 1.00 0.00 N ATOM 421 CA THR A 30 3.244 4.103 -4.651 1.00 0.00 C ATOM 422 C THR A 30 3.157 2.941 -5.646 1.00 0.00 C ATOM 423 O THR A 30 4.145 2.308 -5.962 1.00 0.00 O ATOM 424 CB THR A 30 3.001 3.608 -3.225 1.00 0.00 C ATOM 425 OG1 THR A 30 1.733 2.968 -3.157 1.00 0.00 O ATOM 426 CG2 THR A 30 3.029 4.795 -2.261 1.00 0.00 C ATOM 0 H THR A 30 1.229 4.808 -4.585 1.00 0.00 H new ATOM 0 HA THR A 30 4.234 4.544 -4.766 1.00 0.00 H new ATOM 0 HB THR A 30 3.781 2.899 -2.947 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.039 3.636 -2.977 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.856 4.442 -1.244 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.002 5.284 -2.315 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.250 5.506 -2.536 1.00 0.00 H new ATOM 434 N GLY A 31 1.985 2.658 -6.142 1.00 0.00 N ATOM 435 CA GLY A 31 1.838 1.538 -7.114 1.00 0.00 C ATOM 436 C GLY A 31 1.224 0.329 -6.406 1.00 0.00 C ATOM 437 O GLY A 31 1.465 -0.805 -6.770 1.00 0.00 O ATOM 0 H GLY A 31 1.122 3.153 -5.917 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.206 1.845 -7.947 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.810 1.274 -7.532 1.00 0.00 H new ATOM 441 N CYS A 32 0.432 0.564 -5.395 1.00 0.00 N ATOM 442 CA CYS A 32 -0.197 -0.571 -4.660 1.00 0.00 C ATOM 443 C CYS A 32 -1.640 -0.773 -5.129 1.00 0.00 C ATOM 444 O CYS A 32 -2.120 -0.084 -6.008 1.00 0.00 O ATOM 445 CB CYS A 32 -0.167 -0.153 -3.189 1.00 0.00 C ATOM 446 SG CYS A 32 0.004 -1.623 -2.147 1.00 0.00 S ATOM 0 H CYS A 32 0.193 1.492 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 32 0.326 -1.512 -4.829 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.663 0.530 -3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.081 0.383 -2.933 1.00 0.00 H new ATOM 451 N ILE A 33 -2.335 -1.711 -4.548 1.00 0.00 N ATOM 452 CA ILE A 33 -3.747 -1.957 -4.959 1.00 0.00 C ATOM 453 C ILE A 33 -4.616 -2.233 -3.729 1.00 0.00 C ATOM 454 O ILE A 33 -4.161 -2.780 -2.746 1.00 0.00 O ATOM 455 CB ILE A 33 -3.691 -3.193 -5.858 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.771 -4.242 -5.231 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.153 -2.799 -7.234 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.000 -5.594 -5.908 1.00 0.00 C ATOM 0 H ILE A 33 -1.987 -2.318 -3.806 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.181 -1.098 -5.471 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.693 -3.608 -5.965 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.730 -3.940 -5.342 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.968 -4.321 -4.162 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.113 -3.680 -7.875 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.810 -2.054 -7.682 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.152 -2.382 -7.127 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.344 -6.341 -5.461 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.039 -5.897 -5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.781 -5.510 -6.972 1.00 0.00 H new ATOM 470 N ILE A 34 -5.865 -1.863 -3.782 1.00 0.00 N ATOM 471 CA ILE A 34 -6.765 -2.109 -2.619 1.00 0.00 C ATOM 472 C ILE A 34 -7.823 -3.151 -2.988 1.00 0.00 C ATOM 473 O ILE A 34 -8.432 -3.085 -4.038 1.00 0.00 O ATOM 474 CB ILE A 34 -7.421 -0.759 -2.328 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.341 0.280 -2.021 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.353 -0.895 -1.123 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.834 1.667 -2.437 1.00 0.00 C ATOM 0 H ILE A 34 -6.302 -1.401 -4.579 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.226 -2.492 -1.752 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.994 -0.440 -3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.104 0.271 -0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.423 0.034 -2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.821 0.067 -0.915 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.124 -1.634 -1.341 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.779 -1.215 -0.253 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.065 2.407 -2.218 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.049 1.671 -3.506 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.741 1.912 -1.884 1.00 0.00 H new ATOM 489 N ILE A 35 -8.049 -4.111 -2.134 1.00 0.00 N ATOM 490 CA ILE A 35 -9.069 -5.153 -2.440 1.00 0.00 C ATOM 491 C ILE A 35 -10.173 -5.137 -1.379 1.00 0.00 C ATOM 492 O ILE A 35 -9.950 -4.724 -0.258 1.00 0.00 O ATOM 493 CB ILE A 35 -8.306 -6.479 -2.410 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.469 -6.560 -1.131 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.382 -6.565 -3.627 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.807 -7.937 -1.037 1.00 0.00 C ATOM 0 H ILE A 35 -7.572 -4.219 -1.239 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.554 -4.989 -3.402 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.017 -7.305 -2.433 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.709 -5.779 -1.132 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.101 -6.389 -0.259 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.839 -7.510 -3.605 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.976 -6.509 -4.539 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.673 -5.738 -3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.211 -7.993 -0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.576 -8.710 -1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.162 -8.090 -1.902 1.00 0.00 H new ATOM 508 N PRO A 36 -11.331 -5.585 -1.777 1.00 0.00 N ATOM 509 CA PRO A 36 -12.494 -5.622 -0.855 1.00 0.00 C ATOM 510 C PRO A 36 -12.311 -6.715 0.201 1.00 0.00 C ATOM 511 O PRO A 36 -12.975 -6.723 1.219 1.00 0.00 O ATOM 512 CB PRO A 36 -13.670 -5.940 -1.776 1.00 0.00 C ATOM 513 CG PRO A 36 -13.062 -6.637 -2.951 1.00 0.00 C ATOM 514 CD PRO A 36 -11.665 -6.097 -3.110 1.00 0.00 C ATOM 0 HA PRO A 36 -12.632 -4.693 -0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.403 -6.574 -1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -14.190 -5.032 -2.081 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.043 -7.715 -2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.649 -6.458 -3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -10.969 -6.875 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.624 -5.309 -3.862 1.00 0.00 H new ATOM 522 N GLY A 37 -11.415 -7.634 -0.029 1.00 0.00 N ATOM 523 CA GLY A 37 -11.191 -8.718 0.968 1.00 0.00 C ATOM 524 C GLY A 37 -10.476 -8.141 2.192 1.00 0.00 C ATOM 525 O GLY A 37 -10.488 -6.949 2.422 1.00 0.00 O ATOM 0 H GLY A 37 -10.829 -7.681 -0.863 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.143 -9.159 1.263 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.594 -9.516 0.527 1.00 0.00 H new ATOM 529 N ALA A 38 -9.852 -8.973 2.977 1.00 0.00 N ATOM 530 CA ALA A 38 -9.137 -8.463 4.183 1.00 0.00 C ATOM 531 C ALA A 38 -7.713 -9.021 4.229 1.00 0.00 C ATOM 532 O ALA A 38 -7.015 -8.888 5.214 1.00 0.00 O ATOM 533 CB ALA A 38 -9.952 -8.971 5.373 1.00 0.00 C ATOM 0 H ALA A 38 -9.805 -9.982 2.838 1.00 0.00 H new ATOM 0 HA ALA A 38 -9.052 -7.376 4.183 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.488 -8.636 6.301 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.967 -8.579 5.313 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.982 -10.060 5.355 1.00 0.00 H new ATOM 539 N THR A 39 -7.276 -9.647 3.170 1.00 0.00 N ATOM 540 CA THR A 39 -5.899 -10.215 3.156 1.00 0.00 C ATOM 541 C THR A 39 -5.248 -9.997 1.787 1.00 0.00 C ATOM 542 O THR A 39 -5.894 -9.598 0.838 1.00 0.00 O ATOM 543 CB THR A 39 -6.092 -11.708 3.428 1.00 0.00 C ATOM 544 OG1 THR A 39 -4.833 -12.305 3.705 1.00 0.00 O ATOM 545 CG2 THR A 39 -6.717 -12.373 2.201 1.00 0.00 C ATOM 0 H THR A 39 -7.813 -9.789 2.315 1.00 0.00 H new ATOM 0 HA THR A 39 -5.248 -9.744 3.892 1.00 0.00 H new ATOM 0 HB THR A 39 -6.751 -11.840 4.286 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.956 -13.261 3.881 1.00 0.00 H new ATOM 0 HG21 THR A 39 -6.855 -13.437 2.394 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.683 -11.914 1.991 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.059 -12.243 1.342 1.00 0.00 H new ATOM 553 N CYS A 40 -3.973 -10.257 1.677 1.00 0.00 N ATOM 554 CA CYS A 40 -3.281 -10.067 0.368 1.00 0.00 C ATOM 555 C CYS A 40 -3.033 -11.426 -0.295 1.00 0.00 C ATOM 556 O CYS A 40 -3.159 -12.457 0.336 1.00 0.00 O ATOM 557 CB CYS A 40 -1.955 -9.387 0.711 1.00 0.00 C ATOM 558 SG CYS A 40 -2.230 -7.616 0.979 1.00 0.00 S ATOM 0 H CYS A 40 -3.380 -10.593 2.436 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.871 -9.473 -0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.524 -9.838 1.605 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.239 -9.536 -0.097 1.00 0.00 H new ATOM 563 N PRO A 41 -2.687 -11.378 -1.552 1.00 0.00 N ATOM 564 CA PRO A 41 -2.418 -12.621 -2.319 1.00 0.00 C ATOM 565 C PRO A 41 -1.117 -13.275 -1.844 1.00 0.00 C ATOM 566 O PRO A 41 -0.471 -12.802 -0.932 1.00 0.00 O ATOM 567 CB PRO A 41 -2.288 -12.130 -3.760 1.00 0.00 C ATOM 568 CG PRO A 41 -1.890 -10.694 -3.641 1.00 0.00 C ATOM 569 CD PRO A 41 -2.513 -10.175 -2.372 1.00 0.00 C ATOM 0 HA PRO A 41 -3.195 -13.376 -2.199 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.540 -12.704 -4.307 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.229 -12.236 -4.300 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.805 -10.595 -3.608 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.236 -10.124 -4.503 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.870 -9.445 -1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.465 -9.682 -2.566 1.00 0.00 H new ATOM 577 N GLY A 42 -0.733 -14.363 -2.455 1.00 0.00 N ATOM 578 CA GLY A 42 0.521 -15.050 -2.037 1.00 0.00 C ATOM 579 C GLY A 42 1.676 -14.608 -2.938 1.00 0.00 C ATOM 580 O GLY A 42 2.823 -14.916 -2.688 1.00 0.00 O ATOM 0 H GLY A 42 -1.234 -14.805 -3.226 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.747 -14.814 -0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.393 -16.131 -2.098 1.00 0.00 H new ATOM 584 N ASP A 43 1.382 -13.884 -3.984 1.00 0.00 N ATOM 585 CA ASP A 43 2.466 -13.422 -4.897 1.00 0.00 C ATOM 586 C ASP A 43 2.573 -11.896 -4.854 1.00 0.00 C ATOM 587 O ASP A 43 3.631 -11.331 -5.056 1.00 0.00 O ATOM 588 CB ASP A 43 2.041 -13.892 -6.289 1.00 0.00 C ATOM 589 CG ASP A 43 3.256 -14.449 -7.032 1.00 0.00 C ATOM 590 OD1 ASP A 43 4.353 -14.311 -6.517 1.00 0.00 O ATOM 591 OD2 ASP A 43 3.069 -15.003 -8.102 1.00 0.00 O ATOM 0 H ASP A 43 0.440 -13.593 -4.245 1.00 0.00 H new ATOM 0 HA ASP A 43 3.442 -13.818 -4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.270 -14.658 -6.206 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.608 -13.063 -6.848 1.00 0.00 H new ATOM 596 N TYR A 44 1.486 -11.223 -4.590 1.00 0.00 N ATOM 597 CA TYR A 44 1.528 -9.734 -4.532 1.00 0.00 C ATOM 598 C TYR A 44 1.409 -9.259 -3.081 1.00 0.00 C ATOM 599 O TYR A 44 1.252 -8.085 -2.813 1.00 0.00 O ATOM 600 CB TYR A 44 0.322 -9.273 -5.350 1.00 0.00 C ATOM 601 CG TYR A 44 0.739 -8.146 -6.265 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.677 -6.822 -5.818 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.193 -8.428 -7.560 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.067 -5.778 -6.666 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.582 -7.385 -8.408 1.00 0.00 C ATOM 606 CZ TYR A 44 1.519 -6.060 -7.961 1.00 0.00 C ATOM 607 OH TYR A 44 1.904 -5.030 -8.796 1.00 0.00 O ATOM 0 H TYR A 44 0.572 -11.639 -4.412 1.00 0.00 H new ATOM 0 HA TYR A 44 2.462 -9.330 -4.922 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.074 -10.103 -5.935 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.476 -8.941 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.328 -6.605 -4.819 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.243 -9.451 -7.904 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.019 -4.756 -6.321 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.931 -7.602 -9.407 1.00 0.00 H new ATOM 0 HH TYR A 44 2.192 -5.398 -9.658 1.00 0.00 H new ATOM 617 N ALA A 45 1.483 -10.165 -2.145 1.00 0.00 N ATOM 618 CA ALA A 45 1.374 -9.766 -0.712 1.00 0.00 C ATOM 619 C ALA A 45 2.649 -9.048 -0.263 1.00 0.00 C ATOM 620 O ALA A 45 3.591 -9.663 0.195 1.00 0.00 O ATOM 621 CB ALA A 45 1.203 -11.079 0.050 1.00 0.00 C ATOM 0 H ALA A 45 1.614 -11.163 -2.309 1.00 0.00 H new ATOM 0 HA ALA A 45 0.546 -9.080 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.115 -10.872 1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.303 -11.586 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.069 -11.717 -0.126 1.00 0.00 H new ATOM 627 N ASN A 46 2.687 -7.748 -0.386 1.00 0.00 N ATOM 628 CA ASN A 46 3.900 -6.993 0.039 1.00 0.00 C ATOM 629 C ASN A 46 3.546 -5.525 0.292 1.00 0.00 C ATOM 630 O ASN A 46 4.432 -4.694 0.175 1.00 0.00 O ATOM 631 CB ASN A 46 4.877 -7.115 -1.129 1.00 0.00 C ATOM 632 CG ASN A 46 6.076 -7.963 -0.704 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.334 -8.127 0.472 1.00 0.00 O ATOM 634 ND2 ASN A 46 6.827 -8.515 -1.618 1.00 0.00 N ATOM 635 OXT ASN A 46 2.395 -5.257 0.598 1.00 0.00 O ATOM 0 H ASN A 46 1.930 -7.177 -0.762 1.00 0.00 H new ATOM 0 HA ASN A 46 4.324 -7.383 0.964 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.381 -7.571 -1.986 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.211 -6.126 -1.443 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.629 -9.083 -1.345 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.612 -8.378 -2.606 1.00 0.00 H new TER 642 ASN A 46