USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 SER N :NH3+ 160:sc= 0.13 (180deg=-0.133) USER MOD Single : A 1 SER OG : rot 180:sc= 0.0802 USER MOD Single : A 7 LYS NZ :NH3+ 138:sc= 1.52 (180deg=0.463) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.221 K(o=-0.22,f=-2!) USER MOD Single : A 15 HIS : no HE2:sc= -1.36 K(o=-1.4,f=-5!) USER MOD Single : A 26 LYS NZ :NH3+ -147:sc= 0.0595 (180deg=-0.625) USER MOD Single : A 30 SER OG : rot 180:sc= 0.122 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0103 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.082 0.587 -11.438 1.00 0.00 N ATOM 2 CA SER A 1 -1.374 1.275 -10.364 1.00 0.00 C ATOM 3 C SER A 1 -1.872 0.809 -8.999 1.00 0.00 C ATOM 4 O SER A 1 -1.997 1.605 -8.069 1.00 0.00 O ATOM 5 CB SER A 1 -1.551 2.789 -10.496 1.00 0.00 C ATOM 6 OG SER A 1 -1.477 3.195 -11.851 1.00 0.00 O ATOM 0 H1 SER A 1 -1.990 1.132 -12.319 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.673 -0.360 -11.572 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.088 0.498 -11.189 1.00 0.00 H new ATOM 0 HA SER A 1 -0.315 1.032 -10.446 1.00 0.00 H new ATOM 0 HB2 SER A 1 -2.513 3.084 -10.077 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.781 3.300 -9.917 1.00 0.00 H new ATOM 0 HG SER A 1 -1.595 4.166 -11.908 1.00 0.00 H new ATOM 12 N GLU A 2 -2.153 -0.485 -8.889 1.00 0.00 N ATOM 13 CA GLU A 2 -2.639 -1.057 -7.638 1.00 0.00 C ATOM 14 C GLU A 2 -2.124 -2.482 -7.456 1.00 0.00 C ATOM 15 O GLU A 2 -2.114 -3.275 -8.397 1.00 0.00 O ATOM 16 CB GLU A 2 -4.168 -1.047 -7.607 1.00 0.00 C ATOM 17 CG GLU A 2 -4.750 -1.245 -6.217 1.00 0.00 C ATOM 18 CD GLU A 2 -4.589 -0.021 -5.337 1.00 0.00 C ATOM 19 OE1 GLU A 2 -5.424 0.901 -5.443 1.00 0.00 O ATOM 20 OE2 GLU A 2 -3.627 0.014 -4.541 1.00 0.00 O ATOM 0 H GLU A 2 -2.053 -1.157 -9.650 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.263 -0.446 -6.818 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.525 -0.099 -8.010 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -4.541 -1.833 -8.263 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.809 -1.490 -6.302 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.263 -2.096 -5.741 1.00 0.00 H new ATOM 27 N ASP A 3 -1.698 -2.799 -6.238 1.00 0.00 N ATOM 28 CA ASP A 3 -1.182 -4.128 -5.931 1.00 0.00 C ATOM 29 C ASP A 3 -2.323 -5.124 -5.748 1.00 0.00 C ATOM 30 O ASP A 3 -2.240 -6.268 -6.196 1.00 0.00 O ATOM 31 CB ASP A 3 -0.320 -4.084 -4.669 1.00 0.00 C ATOM 32 CG ASP A 3 0.662 -5.237 -4.598 1.00 0.00 C ATOM 33 OD1 ASP A 3 0.233 -6.363 -4.268 1.00 0.00 O ATOM 34 OD2 ASP A 3 1.859 -5.014 -4.875 1.00 0.00 O ATOM 0 H ASP A 3 -1.700 -2.154 -5.448 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.568 -4.456 -6.770 1.00 0.00 H new ATOM 0 HB2 ASP A 3 0.227 -3.142 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.965 -4.106 -3.791 1.00 0.00 H new ATOM 39 N CYS A 4 -3.387 -4.683 -5.086 1.00 0.00 N ATOM 40 CA CYS A 4 -4.545 -5.535 -4.842 1.00 0.00 C ATOM 41 C CYS A 4 -5.666 -4.749 -4.169 1.00 0.00 C ATOM 42 O CYS A 4 -5.430 -3.700 -3.569 1.00 0.00 O ATOM 43 CB CYS A 4 -4.150 -6.729 -3.970 1.00 0.00 C ATOM 44 SG CYS A 4 -3.633 -6.279 -2.282 1.00 0.00 S ATOM 0 H CYS A 4 -3.472 -3.739 -4.708 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.907 -5.899 -5.804 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.994 -7.416 -3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.336 -7.267 -4.456 1.00 0.00 H new ATOM 49 N ILE A 5 -6.887 -5.264 -4.273 1.00 0.00 N ATOM 50 CA ILE A 5 -8.045 -4.612 -3.674 1.00 0.00 C ATOM 51 C ILE A 5 -8.208 -5.015 -2.213 1.00 0.00 C ATOM 52 O ILE A 5 -8.257 -6.197 -1.872 1.00 0.00 O ATOM 53 CB ILE A 5 -9.339 -4.950 -4.437 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.165 -4.669 -5.931 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.508 -4.155 -3.876 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.440 -4.828 -6.728 1.00 0.00 C ATOM 0 H ILE A 5 -7.100 -6.131 -4.767 1.00 0.00 H new ATOM 0 HA ILE A 5 -7.869 -3.538 -3.734 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.552 -6.011 -4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.790 -3.654 -6.060 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.408 -5.342 -6.333 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.415 -4.405 -4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.643 -4.400 -2.823 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.305 -3.089 -3.977 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.242 -4.613 -7.778 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.806 -5.850 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.193 -4.135 -6.352 1.00 0.00 H new ATOM 68 N PRO A 6 -8.297 -4.011 -1.328 1.00 0.00 N ATOM 69 CA PRO A 6 -8.460 -4.237 0.111 1.00 0.00 C ATOM 70 C PRO A 6 -9.835 -4.796 0.459 1.00 0.00 C ATOM 71 O PRO A 6 -10.604 -5.176 -0.425 1.00 0.00 O ATOM 72 CB PRO A 6 -8.283 -2.840 0.711 1.00 0.00 C ATOM 73 CG PRO A 6 -8.662 -1.906 -0.386 1.00 0.00 C ATOM 74 CD PRO A 6 -8.247 -2.579 -1.665 1.00 0.00 C ATOM 0 HA PRO A 6 -7.751 -4.973 0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -8.918 -2.702 1.586 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.255 -2.675 1.034 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.734 -1.710 -0.378 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.161 -0.945 -0.271 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.923 -2.335 -2.485 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.247 -2.273 -1.974 1.00 0.00 H new ATOM 82 N LYS A 7 -10.140 -4.843 1.751 1.00 0.00 N ATOM 83 CA LYS A 7 -11.424 -5.354 2.217 1.00 0.00 C ATOM 84 C LYS A 7 -12.531 -4.329 1.992 1.00 0.00 C ATOM 85 O LYS A 7 -12.486 -3.224 2.534 1.00 0.00 O ATOM 86 CB LYS A 7 -11.344 -5.717 3.701 1.00 0.00 C ATOM 87 CG LYS A 7 -12.470 -6.624 4.167 1.00 0.00 C ATOM 88 CD LYS A 7 -12.413 -6.857 5.668 1.00 0.00 C ATOM 89 CE LYS A 7 -12.602 -5.561 6.441 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.093 -5.807 7.825 1.00 0.00 N ATOM 0 H LYS A 7 -9.515 -4.533 2.495 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.660 -6.250 1.643 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.390 -6.207 3.896 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.358 -4.801 4.292 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -13.430 -6.179 3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -12.408 -7.580 3.647 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.186 -7.570 5.956 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -11.454 -7.303 5.932 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -11.656 -5.021 6.482 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.310 -4.923 5.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -12.589 -5.184 8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.113 -5.610 7.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.920 -6.799 8.083 1.00 0.00 H new ATOM 104 N TRP A 8 -13.523 -4.702 1.193 1.00 0.00 N ATOM 105 CA TRP A 8 -14.643 -3.815 0.898 1.00 0.00 C ATOM 106 C TRP A 8 -14.159 -2.528 0.239 1.00 0.00 C ATOM 107 O TRP A 8 -14.141 -1.467 0.864 1.00 0.00 O ATOM 108 CB TRP A 8 -15.412 -3.488 2.180 1.00 0.00 C ATOM 109 CG TRP A 8 -15.732 -4.698 3.005 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.014 -5.952 2.545 1.00 0.00 C ATOM 111 CD2 TRP A 8 -15.803 -4.766 4.433 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.257 -6.797 3.602 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.133 -6.093 4.771 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.619 -3.836 5.460 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.283 -6.510 6.091 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -15.768 -4.251 6.770 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.097 -5.578 7.076 1.00 0.00 C ATOM 0 H TRP A 8 -13.575 -5.613 0.737 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.308 -4.329 0.204 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -14.825 -2.793 2.780 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.340 -2.979 1.919 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.042 -6.238 1.504 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -16.491 -7.787 3.528 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.365 -2.811 5.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -16.537 -7.532 6.329 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.628 -3.540 7.571 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.206 -5.871 8.110 1.00 0.00 H new ATOM 128 N LYS A 9 -13.768 -2.628 -1.026 1.00 0.00 N ATOM 129 CA LYS A 9 -13.285 -1.471 -1.772 1.00 0.00 C ATOM 130 C LYS A 9 -14.059 -1.302 -3.075 1.00 0.00 C ATOM 131 O LYS A 9 -14.065 -0.225 -3.669 1.00 0.00 O ATOM 132 CB LYS A 9 -11.791 -1.618 -2.069 1.00 0.00 C ATOM 133 CG LYS A 9 -11.037 -0.299 -2.063 1.00 0.00 C ATOM 134 CD LYS A 9 -11.125 0.387 -0.710 1.00 0.00 C ATOM 135 CE LYS A 9 -9.942 1.314 -0.478 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.699 1.550 0.972 1.00 0.00 N ATOM 0 H LYS A 9 -13.776 -3.499 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.442 -0.583 -1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.346 -2.285 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.668 -2.093 -3.042 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.991 -0.475 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.444 0.357 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -12.052 0.956 -0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -11.160 -0.365 0.079 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.049 0.883 -0.931 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.124 2.267 -0.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.885 2.187 1.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.542 1.984 1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.500 0.644 1.443 1.00 0.00 H new ATOM 150 N GLY A 10 -14.713 -2.373 -3.513 1.00 0.00 N ATOM 151 CA GLY A 10 -15.483 -2.321 -4.742 1.00 0.00 C ATOM 152 C GLY A 10 -14.853 -3.134 -5.856 1.00 0.00 C ATOM 153 O GLY A 10 -13.744 -2.836 -6.300 1.00 0.00 O ATOM 0 H GLY A 10 -14.723 -3.276 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.491 -2.691 -4.552 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.579 -1.284 -5.063 1.00 0.00 H new ATOM 157 N CYS A 11 -15.560 -4.164 -6.307 1.00 0.00 N ATOM 158 CA CYS A 11 -15.064 -5.024 -7.375 1.00 0.00 C ATOM 159 C CYS A 11 -16.098 -5.162 -8.488 1.00 0.00 C ATOM 160 O CYS A 11 -16.347 -6.259 -8.987 1.00 0.00 O ATOM 161 CB CYS A 11 -14.708 -6.405 -6.821 1.00 0.00 C ATOM 162 SG CYS A 11 -16.116 -7.298 -6.088 1.00 0.00 S ATOM 0 H CYS A 11 -16.479 -4.424 -5.949 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.168 -4.564 -7.791 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.287 -7.009 -7.624 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.930 -6.292 -6.066 1.00 0.00 H new ATOM 167 N VAL A 12 -16.697 -4.039 -8.874 1.00 0.00 N ATOM 168 CA VAL A 12 -17.703 -4.033 -9.929 1.00 0.00 C ATOM 169 C VAL A 12 -17.107 -4.483 -11.258 1.00 0.00 C ATOM 170 O VAL A 12 -17.829 -4.895 -12.166 1.00 0.00 O ATOM 171 CB VAL A 12 -18.324 -2.635 -10.105 1.00 0.00 C ATOM 172 CG1 VAL A 12 -19.247 -2.310 -8.940 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.235 -1.582 -10.242 1.00 0.00 C ATOM 0 H VAL A 12 -16.503 -3.122 -8.472 1.00 0.00 H new ATOM 0 HA VAL A 12 -18.482 -4.733 -9.627 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.917 -2.633 -11.019 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.677 -1.318 -9.082 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -20.047 -3.049 -8.893 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.679 -2.330 -8.010 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.692 -0.600 -10.366 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.613 -1.583 -9.347 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.618 -1.807 -11.112 1.00 0.00 H new ATOM 183 N ASN A 13 -15.785 -4.402 -11.366 1.00 0.00 N ATOM 184 CA ASN A 13 -15.092 -4.801 -12.585 1.00 0.00 C ATOM 185 C ASN A 13 -13.710 -5.364 -12.266 1.00 0.00 C ATOM 186 O ASN A 13 -12.836 -5.419 -13.131 1.00 0.00 O ATOM 187 CB ASN A 13 -14.961 -3.609 -13.536 1.00 0.00 C ATOM 188 CG ASN A 13 -16.234 -3.354 -14.321 1.00 0.00 C ATOM 189 OD1 ASN A 13 -16.980 -4.281 -14.634 1.00 0.00 O ATOM 190 ND2 ASN A 13 -16.486 -2.090 -14.643 1.00 0.00 N ATOM 0 H ASN A 13 -15.172 -4.064 -10.624 1.00 0.00 H new ATOM 0 HA ASN A 13 -15.680 -5.581 -13.068 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -14.705 -2.717 -12.964 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.140 -3.789 -14.229 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -17.327 -1.856 -15.171 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -15.839 -1.353 -14.362 1.00 0.00 H new ATOM 197 N ARG A 14 -13.522 -5.782 -11.019 1.00 0.00 N ATOM 198 CA ARG A 14 -12.247 -6.340 -10.584 1.00 0.00 C ATOM 199 C ARG A 14 -12.462 -7.491 -9.606 1.00 0.00 C ATOM 200 O ARG A 14 -12.196 -7.362 -8.411 1.00 0.00 O ATOM 201 CB ARG A 14 -11.387 -5.256 -9.932 1.00 0.00 C ATOM 202 CG ARG A 14 -11.368 -3.947 -10.703 1.00 0.00 C ATOM 203 CD ARG A 14 -10.052 -3.208 -10.516 1.00 0.00 C ATOM 204 NE ARG A 14 -9.702 -2.407 -11.686 1.00 0.00 N ATOM 205 CZ ARG A 14 -9.264 -2.926 -12.827 1.00 0.00 C ATOM 206 NH1 ARG A 14 -9.123 -4.239 -12.952 1.00 0.00 N ATOM 207 NH2 ARG A 14 -8.966 -2.132 -13.847 1.00 0.00 N ATOM 0 H ARG A 14 -14.236 -5.745 -10.292 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.729 -6.725 -11.463 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.757 -5.069 -8.924 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -10.366 -5.625 -9.834 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -11.527 -4.146 -11.763 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -12.192 -3.315 -10.370 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -10.121 -2.561 -9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.257 -3.927 -10.319 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.799 -1.394 -11.623 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.351 -4.853 -12.170 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.786 -4.634 -13.830 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.073 -1.122 -13.755 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.630 -2.532 -14.723 1.00 0.00 H new ATOM 221 N HIS A 15 -12.948 -8.616 -10.122 1.00 0.00 N ATOM 222 CA HIS A 15 -13.199 -9.790 -9.294 1.00 0.00 C ATOM 223 C HIS A 15 -11.891 -10.477 -8.913 1.00 0.00 C ATOM 224 O HIS A 15 -11.641 -10.753 -7.740 1.00 0.00 O ATOM 225 CB HIS A 15 -14.110 -10.774 -10.029 1.00 0.00 C ATOM 226 CG HIS A 15 -15.498 -10.255 -10.248 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.763 -8.977 -10.690 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.702 -10.852 -10.083 1.00 0.00 C ATOM 229 CE1 HIS A 15 -17.070 -8.809 -10.787 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.663 -9.932 -10.425 1.00 0.00 N ATOM 0 H HIS A 15 -13.176 -8.739 -11.109 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.695 -9.460 -8.381 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.665 -11.017 -10.994 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.163 -11.702 -9.460 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -15.060 -8.271 -10.908 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -16.875 -11.863 -9.745 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.569 -7.906 -11.108 1.00 0.00 H new ATOM 238 N GLY A 16 -11.060 -10.752 -9.914 1.00 0.00 N ATOM 239 CA GLY A 16 -9.788 -11.406 -9.663 1.00 0.00 C ATOM 240 C GLY A 16 -8.667 -10.416 -9.415 1.00 0.00 C ATOM 241 O GLY A 16 -7.599 -10.513 -10.019 1.00 0.00 O ATOM 0 H GLY A 16 -11.244 -10.534 -10.893 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.885 -12.064 -8.800 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.532 -12.035 -10.516 1.00 0.00 H new ATOM 245 N ASP A 17 -8.910 -9.461 -8.524 1.00 0.00 N ATOM 246 CA ASP A 17 -7.912 -8.449 -8.196 1.00 0.00 C ATOM 247 C ASP A 17 -7.877 -8.186 -6.694 1.00 0.00 C ATOM 248 O ASP A 17 -7.206 -7.264 -6.230 1.00 0.00 O ATOM 249 CB ASP A 17 -8.208 -7.150 -8.947 1.00 0.00 C ATOM 250 CG ASP A 17 -7.890 -7.251 -10.426 1.00 0.00 C ATOM 251 OD1 ASP A 17 -6.699 -7.405 -10.767 1.00 0.00 O ATOM 252 OD2 ASP A 17 -8.832 -7.174 -11.243 1.00 0.00 O ATOM 0 H ASP A 17 -9.789 -9.366 -8.016 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.936 -8.824 -8.503 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.260 -6.893 -8.821 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.627 -6.339 -8.508 1.00 0.00 H new ATOM 257 N CYS A 18 -8.605 -9.002 -5.939 1.00 0.00 N ATOM 258 CA CYS A 18 -8.660 -8.858 -4.489 1.00 0.00 C ATOM 259 C CYS A 18 -7.393 -9.409 -3.840 1.00 0.00 C ATOM 260 O CYS A 18 -6.851 -10.426 -4.275 1.00 0.00 O ATOM 261 CB CYS A 18 -9.888 -9.578 -3.929 1.00 0.00 C ATOM 262 SG CYS A 18 -11.430 -9.230 -4.834 1.00 0.00 S ATOM 0 H CYS A 18 -9.165 -9.770 -6.308 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.734 -7.796 -4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.705 -10.652 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.019 -9.292 -2.885 1.00 0.00 H new ATOM 267 N CYS A 19 -6.927 -8.731 -2.796 1.00 0.00 N ATOM 268 CA CYS A 19 -5.725 -9.151 -2.086 1.00 0.00 C ATOM 269 C CYS A 19 -5.811 -10.624 -1.694 1.00 0.00 C ATOM 270 O CYS A 19 -6.895 -11.206 -1.669 1.00 0.00 O ATOM 271 CB CYS A 19 -5.518 -8.291 -0.838 1.00 0.00 C ATOM 272 SG CYS A 19 -5.274 -6.520 -1.188 1.00 0.00 S ATOM 0 H CYS A 19 -7.364 -7.888 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.874 -9.020 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.382 -8.405 -0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.652 -8.665 -0.291 1.00 0.00 H new ATOM 277 N GLU A 20 -4.662 -11.217 -1.389 1.00 0.00 N ATOM 278 CA GLU A 20 -4.608 -12.621 -0.998 1.00 0.00 C ATOM 279 C GLU A 20 -5.515 -12.888 0.200 1.00 0.00 C ATOM 280 O GLU A 20 -5.371 -12.266 1.252 1.00 0.00 O ATOM 281 CB GLU A 20 -3.171 -13.026 -0.664 1.00 0.00 C ATOM 282 CG GLU A 20 -3.044 -14.450 -0.148 1.00 0.00 C ATOM 283 CD GLU A 20 -1.633 -14.787 0.293 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.720 -14.745 -0.559 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.441 -15.091 1.488 1.00 0.00 O ATOM 0 H GLU A 20 -3.756 -10.748 -1.405 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.960 -13.219 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.555 -12.916 -1.556 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.774 -12.340 0.085 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.726 -14.591 0.690 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.352 -15.145 -0.930 1.00 0.00 H new ATOM 292 N GLY A 21 -6.451 -13.817 0.031 1.00 0.00 N ATOM 293 CA GLY A 21 -7.368 -14.150 1.106 1.00 0.00 C ATOM 294 C GLY A 21 -8.701 -13.442 0.970 1.00 0.00 C ATOM 295 O GLY A 21 -9.540 -13.504 1.870 1.00 0.00 O ATOM 0 H GLY A 21 -6.591 -14.345 -0.831 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.532 -15.228 1.119 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.915 -13.885 2.061 1.00 0.00 H new ATOM 299 N LEU A 22 -8.899 -12.767 -0.157 1.00 0.00 N ATOM 300 CA LEU A 22 -10.140 -12.043 -0.407 1.00 0.00 C ATOM 301 C LEU A 22 -10.899 -12.653 -1.581 1.00 0.00 C ATOM 302 O LEU A 22 -10.344 -13.435 -2.352 1.00 0.00 O ATOM 303 CB LEU A 22 -9.845 -10.568 -0.688 1.00 0.00 C ATOM 304 CG LEU A 22 -9.149 -9.797 0.435 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.062 -8.318 0.092 1.00 0.00 C ATOM 306 CD2 LEU A 22 -9.881 -9.999 1.753 1.00 0.00 C ATOM 0 H LEU A 22 -8.216 -12.706 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 22 -10.763 -12.120 0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.225 -10.506 -1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.786 -10.067 -0.917 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.136 -10.184 0.542 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.564 -7.785 0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.493 -8.191 -0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.066 -7.916 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.372 -9.443 2.541 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.906 -9.639 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.891 -11.059 2.005 1.00 0.00 H new ATOM 318 N GLU A 23 -12.172 -12.289 -1.709 1.00 0.00 N ATOM 319 CA GLU A 23 -13.006 -12.801 -2.790 1.00 0.00 C ATOM 320 C GLU A 23 -14.126 -11.820 -3.124 1.00 0.00 C ATOM 321 O GLU A 23 -14.865 -11.380 -2.242 1.00 0.00 O ATOM 322 CB GLU A 23 -13.600 -14.158 -2.407 1.00 0.00 C ATOM 323 CG GLU A 23 -14.213 -14.184 -1.017 1.00 0.00 C ATOM 324 CD GLU A 23 -14.909 -15.496 -0.711 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.482 -16.536 -1.255 1.00 0.00 O ATOM 326 OE2 GLU A 23 -15.880 -15.483 0.074 1.00 0.00 O ATOM 0 H GLU A 23 -12.647 -11.643 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.378 -12.923 -3.672 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.363 -14.430 -3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.819 -14.916 -2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.432 -14.010 -0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.929 -13.367 -0.924 1.00 0.00 H new ATOM 333 N CYS A 24 -14.246 -11.480 -4.403 1.00 0.00 N ATOM 334 CA CYS A 24 -15.274 -10.551 -4.855 1.00 0.00 C ATOM 335 C CYS A 24 -16.667 -11.136 -4.645 1.00 0.00 C ATOM 336 O CYS A 24 -16.930 -12.284 -5.004 1.00 0.00 O ATOM 337 CB CYS A 24 -15.069 -10.210 -6.332 1.00 0.00 C ATOM 338 SG CYS A 24 -16.307 -9.057 -7.008 1.00 0.00 S ATOM 0 H CYS A 24 -13.643 -11.835 -5.145 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.190 -9.639 -4.263 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -14.077 -9.777 -6.459 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.091 -11.132 -6.913 1.00 0.00 H new ATOM 343 N TRP A 25 -17.555 -10.340 -4.061 1.00 0.00 N ATOM 344 CA TRP A 25 -18.922 -10.779 -3.803 1.00 0.00 C ATOM 345 C TRP A 25 -19.929 -9.796 -4.390 1.00 0.00 C ATOM 346 O TRP A 25 -19.792 -8.583 -4.234 1.00 0.00 O ATOM 347 CB TRP A 25 -19.155 -10.930 -2.299 1.00 0.00 C ATOM 348 CG TRP A 25 -20.503 -11.491 -1.960 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.539 -10.832 -1.363 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.960 -12.827 -2.199 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.612 -11.678 -1.215 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.283 -12.907 -1.720 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.381 -13.963 -2.771 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.032 -14.078 -1.797 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.126 -15.125 -2.846 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.440 -15.175 -2.362 1.00 0.00 C ATOM 0 H TRP A 25 -17.353 -9.387 -3.757 1.00 0.00 H new ATOM 0 HA TRP A 25 -19.064 -11.746 -4.285 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.384 -11.579 -1.883 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -19.044 -9.956 -1.822 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.518 -9.798 -1.053 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.509 -11.430 -0.797 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.369 -13.934 -3.148 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.045 -14.119 -1.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.688 -16.009 -3.285 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -22.997 -16.097 -2.436 1.00 0.00 H new ATOM 367 N LYS A 26 -20.943 -10.327 -5.065 1.00 0.00 N ATOM 368 CA LYS A 26 -21.975 -9.497 -5.675 1.00 0.00 C ATOM 369 C LYS A 26 -22.969 -9.008 -4.626 1.00 0.00 C ATOM 370 O LYS A 26 -22.973 -9.484 -3.491 1.00 0.00 O ATOM 371 CB LYS A 26 -22.711 -10.281 -6.764 1.00 0.00 C ATOM 372 CG LYS A 26 -21.828 -10.663 -7.940 1.00 0.00 C ATOM 373 CD LYS A 26 -22.048 -9.740 -9.126 1.00 0.00 C ATOM 374 CE LYS A 26 -20.819 -9.679 -10.020 1.00 0.00 C ATOM 375 NZ LYS A 26 -20.784 -8.430 -10.830 1.00 0.00 N ATOM 0 H LYS A 26 -21.072 -11.329 -5.203 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.491 -8.630 -6.124 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.132 -11.187 -6.327 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.548 -9.684 -7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -20.781 -10.625 -7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -22.038 -11.691 -8.234 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -22.904 -10.087 -9.705 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -22.290 -8.739 -8.769 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -19.920 -9.739 -9.406 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -20.810 -10.543 -10.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -20.339 -8.625 -11.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -21.754 -8.087 -10.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -20.234 -7.705 -10.326 1.00 0.00 H new ATOM 389 N ARG A 27 -23.811 -8.056 -5.015 1.00 0.00 N ATOM 390 CA ARG A 27 -24.810 -7.503 -4.108 1.00 0.00 C ATOM 391 C ARG A 27 -25.881 -6.738 -4.880 1.00 0.00 C ATOM 392 O ARG A 27 -25.579 -6.024 -5.836 1.00 0.00 O ATOM 393 CB ARG A 27 -24.146 -6.580 -3.085 1.00 0.00 C ATOM 394 CG ARG A 27 -24.882 -6.512 -1.757 1.00 0.00 C ATOM 395 CD ARG A 27 -24.538 -7.697 -0.868 1.00 0.00 C ATOM 396 NE ARG A 27 -25.384 -8.854 -1.147 1.00 0.00 N ATOM 397 CZ ARG A 27 -26.667 -8.925 -0.809 1.00 0.00 C ATOM 398 NH1 ARG A 27 -27.248 -7.912 -0.182 1.00 0.00 N ATOM 399 NH2 ARG A 27 -27.371 -10.013 -1.097 1.00 0.00 N ATOM 0 H ARG A 27 -23.821 -7.652 -5.951 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.286 -8.331 -3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -23.126 -6.922 -2.908 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.078 -5.576 -3.505 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -24.625 -5.585 -1.245 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -25.957 -6.490 -1.936 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.493 -7.969 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.649 -7.410 0.178 1.00 0.00 H new ATOM 0 HE ARG A 27 -24.967 -9.651 -1.628 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -26.710 -7.075 0.042 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -28.233 -7.969 0.076 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -26.927 -10.795 -1.578 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -28.356 -10.067 -0.837 1.00 0.00 H new ATOM 413 N ARG A 28 -27.132 -6.893 -4.458 1.00 0.00 N ATOM 414 CA ARG A 28 -28.247 -6.218 -5.111 1.00 0.00 C ATOM 415 C ARG A 28 -28.418 -4.802 -4.569 1.00 0.00 C ATOM 416 O ARG A 28 -28.272 -3.824 -5.303 1.00 0.00 O ATOM 417 CB ARG A 28 -29.539 -7.012 -4.909 1.00 0.00 C ATOM 418 CG ARG A 28 -30.775 -6.310 -5.449 1.00 0.00 C ATOM 419 CD ARG A 28 -31.824 -7.309 -5.914 1.00 0.00 C ATOM 420 NE ARG A 28 -31.617 -7.713 -7.302 1.00 0.00 N ATOM 421 CZ ARG A 28 -31.792 -6.901 -8.338 1.00 0.00 C ATOM 422 NH1 ARG A 28 -32.175 -5.647 -8.144 1.00 0.00 N ATOM 423 NH2 ARG A 28 -31.583 -7.343 -9.572 1.00 0.00 N ATOM 0 H ARG A 28 -27.398 -7.480 -3.667 1.00 0.00 H new ATOM 0 HA ARG A 28 -28.028 -6.156 -6.177 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.440 -7.982 -5.397 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.676 -7.203 -3.845 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.198 -5.670 -4.675 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.494 -5.663 -6.280 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.796 -8.189 -5.272 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -32.816 -6.869 -5.808 1.00 0.00 H new ATOM 0 HE ARG A 28 -31.322 -8.672 -7.486 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -32.336 -5.304 -7.197 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -32.309 -5.025 -8.942 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -31.288 -8.307 -9.725 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -31.718 -6.718 -10.367 1.00 0.00 H new ATOM 437 N ARG A 29 -28.727 -4.700 -3.281 1.00 0.00 N ATOM 438 CA ARG A 29 -28.919 -3.404 -2.641 1.00 0.00 C ATOM 439 C ARG A 29 -27.653 -2.558 -2.735 1.00 0.00 C ATOM 440 O ARG A 29 -27.718 -1.338 -2.887 1.00 0.00 O ATOM 441 CB ARG A 29 -29.315 -3.588 -1.175 1.00 0.00 C ATOM 442 CG ARG A 29 -30.758 -4.024 -0.984 1.00 0.00 C ATOM 443 CD ARG A 29 -30.941 -5.499 -1.302 1.00 0.00 C ATOM 444 NE ARG A 29 -32.084 -6.074 -0.598 1.00 0.00 N ATOM 445 CZ ARG A 29 -33.341 -5.942 -1.006 1.00 0.00 C ATOM 446 NH1 ARG A 29 -33.615 -5.260 -2.110 1.00 0.00 N ATOM 447 NH2 ARG A 29 -34.328 -6.494 -0.311 1.00 0.00 N ATOM 0 H ARG A 29 -28.850 -5.499 -2.660 1.00 0.00 H new ATOM 0 HA ARG A 29 -29.722 -2.885 -3.164 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -28.657 -4.329 -0.720 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -29.154 -2.650 -0.644 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -31.064 -3.832 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -31.407 -3.429 -1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -31.077 -5.624 -2.376 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -30.037 -6.043 -1.030 1.00 0.00 H new ATOM 0 HE ARG A 29 -31.907 -6.606 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -32.859 -4.835 -2.648 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -34.581 -5.160 -2.421 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -34.122 -7.021 0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -35.293 -6.392 -0.626 1.00 0.00 H new ATOM 461 N SER A 30 -26.501 -3.215 -2.643 1.00 0.00 N ATOM 462 CA SER A 30 -25.219 -2.523 -2.713 1.00 0.00 C ATOM 463 C SER A 30 -24.451 -2.928 -3.968 1.00 0.00 C ATOM 464 O SER A 30 -24.990 -3.596 -4.851 1.00 0.00 O ATOM 465 CB SER A 30 -24.382 -2.828 -1.469 1.00 0.00 C ATOM 466 OG SER A 30 -23.430 -1.806 -1.232 1.00 0.00 O ATOM 0 H SER A 30 -26.429 -4.225 -2.520 1.00 0.00 H new ATOM 0 HA SER A 30 -25.414 -1.452 -2.757 1.00 0.00 H new ATOM 0 HB2 SER A 30 -25.036 -2.928 -0.603 1.00 0.00 H new ATOM 0 HB3 SER A 30 -23.871 -3.783 -1.595 1.00 0.00 H new ATOM 0 HG SER A 30 -22.909 -2.024 -0.431 1.00 0.00 H new ATOM 472 N PHE A 31 -23.189 -2.518 -4.040 1.00 0.00 N ATOM 473 CA PHE A 31 -22.346 -2.836 -5.186 1.00 0.00 C ATOM 474 C PHE A 31 -21.345 -3.934 -4.837 1.00 0.00 C ATOM 475 O PHE A 31 -21.029 -4.150 -3.668 1.00 0.00 O ATOM 476 CB PHE A 31 -21.603 -1.586 -5.663 1.00 0.00 C ATOM 477 CG PHE A 31 -20.910 -0.843 -4.557 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.612 -1.163 -4.196 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.558 0.177 -3.878 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.971 -0.480 -3.179 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.923 0.863 -2.861 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.628 0.534 -2.510 1.00 0.00 C ATOM 0 H PHE A 31 -22.728 -1.965 -3.318 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.989 -3.196 -5.989 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.867 -1.875 -6.413 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.311 -0.917 -6.152 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.094 -1.956 -4.715 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.571 0.438 -4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.958 -0.739 -2.908 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -21.439 1.656 -2.340 1.00 0.00 H new ATOM 0 HZ PHE A 31 -19.131 1.069 -1.714 1.00 0.00 H new ATOM 492 N GLU A 32 -20.851 -4.624 -5.861 1.00 0.00 N ATOM 493 CA GLU A 32 -19.888 -5.700 -5.662 1.00 0.00 C ATOM 494 C GLU A 32 -18.634 -5.185 -4.962 1.00 0.00 C ATOM 495 O GLU A 32 -18.108 -4.126 -5.306 1.00 0.00 O ATOM 496 CB GLU A 32 -19.513 -6.333 -7.004 1.00 0.00 C ATOM 497 CG GLU A 32 -20.710 -6.649 -7.884 1.00 0.00 C ATOM 498 CD GLU A 32 -20.978 -5.570 -8.915 1.00 0.00 C ATOM 499 OE1 GLU A 32 -21.647 -4.573 -8.569 1.00 0.00 O ATOM 500 OE2 GLU A 32 -20.519 -5.721 -10.066 1.00 0.00 O ATOM 0 H GLU A 32 -21.102 -4.457 -6.835 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.352 -6.456 -5.029 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.846 -5.658 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -18.956 -7.251 -6.820 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -20.542 -7.598 -8.393 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.593 -6.775 -7.258 1.00 0.00 H new ATOM 507 N VAL A 33 -18.160 -5.942 -3.977 1.00 0.00 N ATOM 508 CA VAL A 33 -16.967 -5.564 -3.228 1.00 0.00 C ATOM 509 C VAL A 33 -16.162 -6.792 -2.820 1.00 0.00 C ATOM 510 O VAL A 33 -16.714 -7.876 -2.632 1.00 0.00 O ATOM 511 CB VAL A 33 -17.330 -4.758 -1.966 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.855 -3.382 -2.343 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.348 -5.515 -1.126 1.00 0.00 C ATOM 0 H VAL A 33 -18.584 -6.821 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.363 -4.941 -3.887 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.428 -4.624 -1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.106 -2.828 -1.438 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.090 -2.841 -2.900 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.746 -3.489 -2.962 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.593 -4.932 -0.239 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.252 -5.681 -1.712 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.929 -6.475 -0.825 1.00 0.00 H new ATOM 523 N CYS A 34 -14.852 -6.615 -2.685 1.00 0.00 N ATOM 524 CA CYS A 34 -13.968 -7.708 -2.299 1.00 0.00 C ATOM 525 C CYS A 34 -14.127 -8.039 -0.818 1.00 0.00 C ATOM 526 O CYS A 34 -13.606 -7.334 0.047 1.00 0.00 O ATOM 527 CB CYS A 34 -12.512 -7.345 -2.598 1.00 0.00 C ATOM 528 SG CYS A 34 -12.077 -7.412 -4.366 1.00 0.00 S ATOM 0 H CYS A 34 -14.379 -5.724 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.243 -8.587 -2.882 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.315 -6.340 -2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -11.859 -8.023 -2.048 1.00 0.00 H new ATOM 533 N VAL A 35 -14.851 -9.117 -0.533 1.00 0.00 N ATOM 534 CA VAL A 35 -15.078 -9.543 0.843 1.00 0.00 C ATOM 535 C VAL A 35 -14.036 -10.567 1.281 1.00 0.00 C ATOM 536 O VAL A 35 -13.494 -11.321 0.473 1.00 0.00 O ATOM 537 CB VAL A 35 -16.483 -10.150 1.018 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.553 -9.095 0.784 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.673 -11.332 0.080 1.00 0.00 C ATOM 0 H VAL A 35 -15.290 -9.711 -1.236 1.00 0.00 H new ATOM 0 HA VAL A 35 -14.994 -8.654 1.467 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.580 -10.510 2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.539 -9.542 0.912 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.427 -8.284 1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.461 -8.702 -0.229 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.671 -11.749 0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.557 -11.000 -0.952 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -15.928 -12.096 0.301 1.00 0.00 H new ATOM 549 N PRO A 36 -13.749 -10.596 2.590 1.00 0.00 N ATOM 550 CA PRO A 36 -12.770 -11.523 3.166 1.00 0.00 C ATOM 551 C PRO A 36 -13.257 -12.968 3.141 1.00 0.00 C ATOM 552 O PRO A 36 -14.385 -13.261 3.539 1.00 0.00 O ATOM 553 CB PRO A 36 -12.623 -11.034 4.609 1.00 0.00 C ATOM 554 CG PRO A 36 -13.908 -10.341 4.907 1.00 0.00 C ATOM 555 CD PRO A 36 -14.357 -9.725 3.611 1.00 0.00 C ATOM 0 HA PRO A 36 -11.835 -11.527 2.606 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.454 -11.865 5.293 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.775 -10.357 4.713 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.652 -11.043 5.284 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.772 -9.579 5.675 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -15.444 -9.708 3.529 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.014 -8.695 3.516 1.00 0.00 H new ATOM 563 N LYS A 37 -12.400 -13.869 2.672 1.00 0.00 N ATOM 564 CA LYS A 37 -12.741 -15.284 2.597 1.00 0.00 C ATOM 565 C LYS A 37 -12.928 -15.874 3.991 1.00 0.00 C ATOM 566 O LYS A 37 -12.164 -15.576 4.910 1.00 0.00 O ATOM 567 CB LYS A 37 -11.651 -16.054 1.848 1.00 0.00 C ATOM 568 CG LYS A 37 -11.425 -15.562 0.429 1.00 0.00 C ATOM 569 CD LYS A 37 -10.135 -16.115 -0.154 1.00 0.00 C ATOM 570 CE LYS A 37 -10.228 -17.614 -0.391 1.00 0.00 C ATOM 571 NZ LYS A 37 -10.781 -17.930 -1.737 1.00 0.00 N ATOM 0 H LYS A 37 -11.463 -13.643 2.338 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.681 -15.376 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.716 -15.977 2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.919 -17.110 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.266 -15.859 -0.198 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.391 -14.473 0.422 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.914 -15.610 -1.094 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.308 -15.903 0.524 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.238 -18.059 -0.291 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.859 -18.064 0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.828 -18.962 -1.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.736 -17.527 -1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.166 -17.522 -2.470 1.00 0.00 H new ATOM 585 N THR A 38 -13.948 -16.713 4.142 1.00 0.00 N ATOM 586 CA THR A 38 -14.235 -17.344 5.424 1.00 0.00 C ATOM 587 C THR A 38 -13.715 -18.777 5.460 1.00 0.00 C ATOM 588 O THR A 38 -13.478 -19.403 4.426 1.00 0.00 O ATOM 589 CB THR A 38 -15.746 -17.351 5.722 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.486 -17.441 4.499 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.154 -16.096 6.477 1.00 0.00 C ATOM 0 H THR A 38 -14.589 -16.971 3.392 1.00 0.00 H new ATOM 0 HA THR A 38 -13.725 -16.755 6.187 1.00 0.00 H new ATOM 0 HB THR A 38 -15.968 -18.218 6.344 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.446 -17.447 4.697 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.225 -16.123 6.676 1.00 0.00 H new ATOM 0 HG22 THR A 38 -15.611 -16.046 7.421 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.919 -15.217 5.876 1.00 0.00 H new ATOM 599 N PRO A 39 -13.532 -19.311 6.676 1.00 0.00 N ATOM 600 CA PRO A 39 -13.039 -20.677 6.875 1.00 0.00 C ATOM 601 C PRO A 39 -14.062 -21.729 6.460 1.00 0.00 C ATOM 602 O PRO A 39 -15.188 -21.744 6.956 1.00 0.00 O ATOM 603 CB PRO A 39 -12.783 -20.746 8.383 1.00 0.00 C ATOM 604 CG PRO A 39 -13.697 -19.726 8.969 1.00 0.00 C ATOM 605 CD PRO A 39 -13.793 -18.623 7.952 1.00 0.00 C ATOM 0 HA PRO A 39 -12.157 -20.884 6.269 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.996 -21.740 8.776 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.742 -20.526 8.618 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.678 -20.154 9.175 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.308 -19.351 9.916 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -14.776 -18.153 7.961 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.062 -17.837 8.142 1.00 0.00 H new ATOM 613 N LYS A 40 -13.663 -22.608 5.547 1.00 0.00 N ATOM 614 CA LYS A 40 -14.543 -23.665 5.065 1.00 0.00 C ATOM 615 C LYS A 40 -14.040 -25.036 5.506 1.00 0.00 C ATOM 616 O LYS A 40 -12.949 -25.461 5.124 1.00 0.00 O ATOM 617 CB LYS A 40 -14.647 -23.615 3.539 1.00 0.00 C ATOM 618 CG LYS A 40 -15.827 -24.394 2.983 1.00 0.00 C ATOM 619 CD LYS A 40 -15.491 -25.865 2.808 1.00 0.00 C ATOM 620 CE LYS A 40 -16.319 -26.499 1.701 1.00 0.00 C ATOM 621 NZ LYS A 40 -16.383 -27.980 1.835 1.00 0.00 N ATOM 0 H LYS A 40 -12.734 -22.609 5.126 1.00 0.00 H new ATOM 0 HA LYS A 40 -15.531 -23.504 5.496 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -14.728 -22.575 3.223 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -13.727 -24.009 3.108 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -16.680 -24.292 3.654 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -16.124 -23.971 2.023 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -14.431 -25.972 2.578 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -15.669 -26.394 3.745 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -17.329 -26.089 1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -15.890 -26.240 0.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -16.956 -28.374 1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -15.422 -28.375 1.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -16.816 -28.228 2.748 1.00 0.00 H new ATOM 635 N THR A 41 -14.843 -25.725 6.312 1.00 0.00 N ATOM 636 CA THR A 41 -14.479 -27.047 6.804 1.00 0.00 C ATOM 637 C THR A 41 -15.232 -28.140 6.055 1.00 0.00 C ATOM 638 O THR A 41 -15.048 -29.328 6.318 1.00 0.00 O ATOM 639 CB THR A 41 -14.765 -27.183 8.312 1.00 0.00 C ATOM 640 OG1 THR A 41 -16.019 -26.568 8.630 1.00 0.00 O ATOM 641 CG2 THR A 41 -13.657 -26.543 9.133 1.00 0.00 C ATOM 0 H THR A 41 -15.749 -25.389 6.637 1.00 0.00 H new ATOM 0 HA THR A 41 -13.409 -27.164 6.632 1.00 0.00 H new ATOM 0 HB THR A 41 -14.809 -28.244 8.557 1.00 0.00 H new ATOM 0 HG1 THR A 41 -16.194 -26.660 9.590 1.00 0.00 H new ATOM 0 HG21 THR A 41 -13.881 -26.652 10.194 1.00 0.00 H new ATOM 0 HG22 THR A 41 -12.709 -27.033 8.910 1.00 0.00 H new ATOM 0 HG23 THR A 41 -13.585 -25.484 8.884 1.00 0.00 H new TER 649 THR A 41