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+ -149:sc= 0.0417 (180deg=0) USER MOD Single : A 1 SER OG : rot 55:sc= 0.386 USER MOD Single : A 7 LYS NZ :NH3+ 143:sc= 1.23 (180deg=0.16) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -1.24 K(o=-1.2,f=-6.8!) USER MOD Single : A 15 HIS : no HD1:sc= -0.604 K(o=-0.6,f=-2.5) USER MOD Single : A 26 LYS NZ :NH3+ -115:sc= 1.14 (180deg=-0.235) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0284 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.0724 USER MOD Single : A 40 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0125) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.033 3.373 -7.935 1.00 0.00 N ATOM 2 CA SER A 1 -3.326 2.211 -8.458 1.00 0.00 C ATOM 3 C SER A 1 -2.694 1.405 -7.328 1.00 0.00 C ATOM 4 O SER A 1 -1.545 1.638 -6.952 1.00 0.00 O ATOM 5 CB SER A 1 -2.248 2.648 -9.452 1.00 0.00 C ATOM 6 OG SER A 1 -1.417 3.651 -8.895 1.00 0.00 O ATOM 0 H1 SER A 1 -4.840 3.595 -8.552 1.00 0.00 H new ATOM 0 H2 SER A 1 -4.377 3.167 -6.975 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.387 4.187 -7.904 1.00 0.00 H new ATOM 0 HA SER A 1 -4.049 1.578 -8.972 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.643 1.788 -9.738 1.00 0.00 H new ATOM 0 HB3 SER A 1 -2.718 3.024 -10.361 1.00 0.00 H new ATOM 0 HG SER A 1 -1.046 3.334 -8.045 1.00 0.00 H new ATOM 12 N GLU A 2 -3.454 0.456 -6.789 1.00 0.00 N ATOM 13 CA GLU A 2 -2.968 -0.384 -5.701 1.00 0.00 C ATOM 14 C GLU A 2 -2.479 -1.730 -6.228 1.00 0.00 C ATOM 15 O GLU A 2 -2.583 -2.016 -7.421 1.00 0.00 O ATOM 16 CB GLU A 2 -4.072 -0.602 -4.664 1.00 0.00 C ATOM 17 CG GLU A 2 -4.329 0.610 -3.784 1.00 0.00 C ATOM 18 CD GLU A 2 -3.275 0.785 -2.709 1.00 0.00 C ATOM 19 OE1 GLU A 2 -2.083 0.906 -3.062 1.00 0.00 O ATOM 20 OE2 GLU A 2 -3.641 0.800 -1.515 1.00 0.00 O ATOM 0 H GLU A 2 -4.407 0.250 -7.088 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.130 0.128 -5.228 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -4.995 -0.869 -5.179 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.803 -1.449 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.361 1.505 -4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.308 0.513 -3.315 1.00 0.00 H new ATOM 27 N ASP A 3 -1.944 -2.551 -5.332 1.00 0.00 N ATOM 28 CA ASP A 3 -1.438 -3.867 -5.706 1.00 0.00 C ATOM 29 C ASP A 3 -2.507 -4.937 -5.506 1.00 0.00 C ATOM 30 O ASP A 3 -2.333 -6.087 -5.910 1.00 0.00 O ATOM 31 CB ASP A 3 -0.195 -4.211 -4.885 1.00 0.00 C ATOM 32 CG ASP A 3 0.742 -3.029 -4.729 1.00 0.00 C ATOM 33 OD1 ASP A 3 1.511 -2.753 -5.674 1.00 0.00 O ATOM 34 OD2 ASP A 3 0.706 -2.380 -3.663 1.00 0.00 O ATOM 0 H ASP A 3 -1.849 -2.329 -4.341 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.170 -3.839 -6.762 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.500 -4.562 -3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 3 0.338 -5.032 -5.365 1.00 0.00 H new ATOM 39 N CYS A 4 -3.613 -4.551 -4.878 1.00 0.00 N ATOM 40 CA CYS A 4 -4.710 -5.476 -4.622 1.00 0.00 C ATOM 41 C CYS A 4 -5.904 -4.749 -4.011 1.00 0.00 C ATOM 42 O CYS A 4 -5.748 -3.711 -3.367 1.00 0.00 O ATOM 43 CB CYS A 4 -4.251 -6.599 -3.689 1.00 0.00 C ATOM 44 SG CYS A 4 -3.930 -6.060 -1.979 1.00 0.00 S ATOM 0 H CYS A 4 -3.773 -3.603 -4.537 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.018 -5.907 -5.575 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.012 -7.380 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.343 -7.045 -4.094 1.00 0.00 H new ATOM 49 N ILE A 5 -7.095 -5.301 -4.218 1.00 0.00 N ATOM 50 CA ILE A 5 -8.315 -4.705 -3.686 1.00 0.00 C ATOM 51 C ILE A 5 -8.545 -5.123 -2.238 1.00 0.00 C ATOM 52 O ILE A 5 -8.658 -6.306 -1.917 1.00 0.00 O ATOM 53 CB ILE A 5 -9.545 -5.101 -4.524 1.00 0.00 C ATOM 54 CG1 ILE A 5 -9.277 -4.856 -6.011 1.00 0.00 C ATOM 55 CG2 ILE A 5 -10.770 -4.323 -4.066 1.00 0.00 C ATOM 56 CD1 ILE A 5 -10.471 -5.142 -6.895 1.00 0.00 C ATOM 0 H ILE A 5 -7.241 -6.159 -4.750 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.185 -3.624 -3.733 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.738 -6.164 -4.379 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.972 -3.819 -6.151 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.442 -5.480 -6.329 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -11.631 -4.614 -4.667 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.969 -4.542 -3.017 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -10.588 -3.255 -4.185 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -10.209 -4.947 -7.935 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.764 -6.186 -6.784 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -11.302 -4.499 -6.603 1.00 0.00 H new ATOM 68 N PRO A 6 -8.616 -4.129 -1.340 1.00 0.00 N ATOM 69 CA PRO A 6 -8.836 -4.368 0.089 1.00 0.00 C ATOM 70 C PRO A 6 -10.246 -4.867 0.384 1.00 0.00 C ATOM 71 O PRO A 6 -11.003 -5.195 -0.530 1.00 0.00 O ATOM 72 CB PRO A 6 -8.615 -2.989 0.717 1.00 0.00 C ATOM 73 CG PRO A 6 -8.915 -2.023 -0.376 1.00 0.00 C ATOM 74 CD PRO A 6 -8.489 -2.695 -1.651 1.00 0.00 C ATOM 0 HA PRO A 6 -8.174 -5.141 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -9.271 -2.834 1.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.592 -2.876 1.075 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -9.977 -1.778 -0.400 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.375 -1.087 -0.229 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.125 -2.408 -2.488 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.467 -2.432 -1.922 1.00 0.00 H new ATOM 82 N LYS A 7 -10.594 -4.923 1.665 1.00 0.00 N ATOM 83 CA LYS A 7 -11.914 -5.380 2.081 1.00 0.00 C ATOM 84 C LYS A 7 -12.964 -4.299 1.848 1.00 0.00 C ATOM 85 O LYS A 7 -12.891 -3.215 2.428 1.00 0.00 O ATOM 86 CB LYS A 7 -11.896 -5.778 3.559 1.00 0.00 C ATOM 87 CG LYS A 7 -13.089 -6.621 3.976 1.00 0.00 C ATOM 88 CD LYS A 7 -13.065 -6.922 5.465 1.00 0.00 C ATOM 89 CE LYS A 7 -13.146 -5.648 6.293 1.00 0.00 C ATOM 90 NZ LYS A 7 -13.593 -5.920 7.687 1.00 0.00 N ATOM 0 H LYS A 7 -9.979 -4.657 2.434 1.00 0.00 H new ATOM 0 HA LYS A 7 -12.175 -6.250 1.479 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -10.980 -6.331 3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -11.868 -4.875 4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -14.011 -6.098 3.724 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.089 -7.555 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -13.900 -7.576 5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -12.151 -7.461 5.714 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -12.169 -5.165 6.313 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -13.837 -4.951 5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -13.086 -5.292 8.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -14.616 -5.748 7.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -13.390 -6.911 7.930 1.00 0.00 H new ATOM 104 N TRP A 8 -13.938 -4.600 0.997 1.00 0.00 N ATOM 105 CA TRP A 8 -15.003 -3.653 0.688 1.00 0.00 C ATOM 106 C TRP A 8 -14.446 -2.413 -0.003 1.00 0.00 C ATOM 107 O TRP A 8 -14.426 -1.325 0.573 1.00 0.00 O ATOM 108 CB TRP A 8 -15.742 -3.251 1.966 1.00 0.00 C ATOM 109 CG TRP A 8 -16.139 -4.420 2.815 1.00 0.00 C ATOM 110 CD1 TRP A 8 -16.513 -5.660 2.380 1.00 0.00 C ATOM 111 CD2 TRP A 8 -16.204 -4.459 4.245 1.00 0.00 C ATOM 112 NE1 TRP A 8 -16.807 -6.466 3.453 1.00 0.00 N ATOM 113 CE2 TRP A 8 -16.624 -5.753 4.608 1.00 0.00 C ATOM 114 CE3 TRP A 8 -15.946 -3.526 5.253 1.00 0.00 C ATOM 115 CZ2 TRP A 8 -16.792 -6.135 5.936 1.00 0.00 C ATOM 116 CZ3 TRP A 8 -16.114 -3.907 6.571 1.00 0.00 C ATOM 117 CH2 TRP A 8 -16.533 -5.202 6.903 1.00 0.00 C ATOM 0 H TRP A 8 -14.012 -5.492 0.509 1.00 0.00 H new ATOM 0 HA TRP A 8 -15.703 -4.140 0.009 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -15.107 -2.586 2.551 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -16.635 -2.686 1.698 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -16.569 -5.962 1.345 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -17.112 -7.438 3.398 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -15.621 -2.526 5.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -17.115 -7.133 6.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -15.919 -3.194 7.358 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -16.654 -5.469 7.942 1.00 0.00 H new ATOM 128 N LYS A 9 -13.995 -2.584 -1.241 1.00 0.00 N ATOM 129 CA LYS A 9 -13.439 -1.479 -2.013 1.00 0.00 C ATOM 130 C LYS A 9 -14.157 -1.334 -3.351 1.00 0.00 C ATOM 131 O LYS A 9 -14.107 -0.279 -3.982 1.00 0.00 O ATOM 132 CB LYS A 9 -11.942 -1.694 -2.246 1.00 0.00 C ATOM 133 CG LYS A 9 -11.130 -0.411 -2.210 1.00 0.00 C ATOM 134 CD LYS A 9 -11.411 0.460 -3.423 1.00 0.00 C ATOM 135 CE LYS A 9 -10.144 1.128 -3.935 1.00 0.00 C ATOM 136 NZ LYS A 9 -9.909 0.839 -5.377 1.00 0.00 N ATOM 0 H LYS A 9 -14.004 -3.478 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.583 -0.562 -1.442 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.559 -2.377 -1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.799 -2.177 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.363 0.143 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.068 -0.652 -2.172 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.849 -0.148 -4.215 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.146 1.222 -3.163 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.216 2.206 -3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.290 0.783 -3.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.036 1.312 -5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.814 -0.188 -5.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.712 1.191 -5.937 1.00 0.00 H new ATOM 150 N GLY A 10 -14.827 -2.400 -3.777 1.00 0.00 N ATOM 151 CA GLY A 10 -15.547 -2.370 -5.036 1.00 0.00 C ATOM 152 C GLY A 10 -14.829 -3.132 -6.133 1.00 0.00 C ATOM 153 O GLY A 10 -13.731 -2.757 -6.543 1.00 0.00 O ATOM 0 H GLY A 10 -14.884 -3.284 -3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -16.540 -2.795 -4.893 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -15.685 -1.335 -5.348 1.00 0.00 H new ATOM 157 N CYS A 11 -15.450 -4.207 -6.608 1.00 0.00 N ATOM 158 CA CYS A 11 -14.863 -5.026 -7.662 1.00 0.00 C ATOM 159 C CYS A 11 -15.835 -5.191 -8.827 1.00 0.00 C ATOM 160 O CYS A 11 -16.144 -6.309 -9.238 1.00 0.00 O ATOM 161 CB CYS A 11 -14.472 -6.399 -7.111 1.00 0.00 C ATOM 162 SG CYS A 11 -15.844 -7.303 -6.325 1.00 0.00 S ATOM 0 H CYS A 11 -16.360 -4.531 -6.280 1.00 0.00 H new ATOM 0 HA CYS A 11 -13.969 -4.520 -8.026 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.071 -7.004 -7.924 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.671 -6.272 -6.383 1.00 0.00 H new ATOM 167 N VAL A 12 -16.313 -4.068 -9.355 1.00 0.00 N ATOM 168 CA VAL A 12 -17.248 -4.088 -10.473 1.00 0.00 C ATOM 169 C VAL A 12 -16.521 -4.316 -11.793 1.00 0.00 C ATOM 170 O VAL A 12 -17.122 -4.742 -12.779 1.00 0.00 O ATOM 171 CB VAL A 12 -18.046 -2.773 -10.560 1.00 0.00 C ATOM 172 CG1 VAL A 12 -18.928 -2.601 -9.333 1.00 0.00 C ATOM 173 CG2 VAL A 12 -17.105 -1.589 -10.720 1.00 0.00 C ATOM 0 H VAL A 12 -16.068 -3.134 -9.026 1.00 0.00 H new ATOM 0 HA VAL A 12 -17.938 -4.913 -10.294 1.00 0.00 H new ATOM 0 HB VAL A 12 -18.691 -2.817 -11.438 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -19.484 -1.667 -9.413 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -19.627 -3.435 -9.268 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -18.306 -2.578 -8.438 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -17.685 -0.668 -10.780 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -16.433 -1.539 -9.863 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -16.521 -1.709 -11.632 1.00 0.00 H new ATOM 183 N ASN A 13 -15.223 -4.031 -11.805 1.00 0.00 N ATOM 184 CA ASN A 13 -14.413 -4.206 -13.005 1.00 0.00 C ATOM 185 C ASN A 13 -13.129 -4.967 -12.689 1.00 0.00 C ATOM 186 O ASN A 13 -12.273 -5.147 -13.554 1.00 0.00 O ATOM 187 CB ASN A 13 -14.075 -2.846 -13.620 1.00 0.00 C ATOM 188 CG ASN A 13 -13.292 -1.961 -12.670 1.00 0.00 C ATOM 189 OD1 ASN A 13 -12.961 -2.367 -11.556 1.00 0.00 O ATOM 190 ND2 ASN A 13 -12.992 -0.743 -13.107 1.00 0.00 N ATOM 0 H ASN A 13 -14.710 -3.678 -10.997 1.00 0.00 H new ATOM 0 HA ASN A 13 -14.992 -4.788 -13.722 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -13.497 -2.996 -14.532 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -14.997 -2.340 -13.907 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.467 -0.103 -12.512 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -13.287 -0.448 -14.038 1.00 0.00 H new ATOM 197 N ARG A 14 -13.004 -5.412 -11.443 1.00 0.00 N ATOM 198 CA ARG A 14 -11.825 -6.153 -11.011 1.00 0.00 C ATOM 199 C ARG A 14 -12.196 -7.212 -9.978 1.00 0.00 C ATOM 200 O ARG A 14 -11.984 -7.027 -8.779 1.00 0.00 O ATOM 201 CB ARG A 14 -10.782 -5.199 -10.427 1.00 0.00 C ATOM 202 CG ARG A 14 -10.269 -4.172 -11.423 1.00 0.00 C ATOM 203 CD ARG A 14 -8.809 -3.830 -11.170 1.00 0.00 C ATOM 204 NE ARG A 14 -8.493 -2.458 -11.557 1.00 0.00 N ATOM 205 CZ ARG A 14 -7.282 -1.923 -11.448 1.00 0.00 C ATOM 206 NH1 ARG A 14 -6.278 -2.642 -10.965 1.00 0.00 N ATOM 207 NH2 ARG A 14 -7.073 -0.668 -11.822 1.00 0.00 N ATOM 0 H ARG A 14 -13.705 -5.272 -10.715 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.402 -6.653 -11.882 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -11.216 -4.679 -9.573 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.940 -5.781 -10.052 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -10.383 -4.558 -12.436 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -10.872 -3.267 -11.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.582 -3.970 -10.113 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.174 -4.519 -11.726 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.244 -1.878 -11.932 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.435 -3.608 -10.676 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.349 -2.229 -10.882 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.843 -0.112 -12.194 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.142 -0.259 -11.738 1.00 0.00 H new ATOM 221 N HIS A 15 -12.753 -8.323 -10.451 1.00 0.00 N ATOM 222 CA HIS A 15 -13.154 -9.413 -9.568 1.00 0.00 C ATOM 223 C HIS A 15 -11.937 -10.186 -9.071 1.00 0.00 C ATOM 224 O HIS A 15 -11.774 -10.403 -7.871 1.00 0.00 O ATOM 225 CB HIS A 15 -14.113 -10.358 -10.293 1.00 0.00 C ATOM 226 CG HIS A 15 -15.408 -9.715 -10.682 1.00 0.00 C ATOM 227 ND1 HIS A 15 -15.480 -8.528 -11.379 1.00 0.00 N ATOM 228 CD2 HIS A 15 -16.688 -10.102 -10.468 1.00 0.00 C ATOM 229 CE1 HIS A 15 -16.748 -8.211 -11.576 1.00 0.00 C ATOM 230 NE2 HIS A 15 -17.501 -9.151 -11.033 1.00 0.00 N ATOM 0 H HIS A 15 -12.937 -8.492 -11.440 1.00 0.00 H new ATOM 0 HA HIS A 15 -13.664 -8.981 -8.707 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -13.624 -10.742 -11.188 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -14.320 -11.214 -9.651 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -17.009 -10.993 -9.949 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -17.107 -7.333 -12.093 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -18.521 -9.167 -11.033 1.00 0.00 H new ATOM 238 N GLY A 16 -11.084 -10.601 -10.003 1.00 0.00 N ATOM 239 CA GLY A 16 -9.893 -11.347 -9.640 1.00 0.00 C ATOM 240 C GLY A 16 -8.707 -10.445 -9.361 1.00 0.00 C ATOM 241 O GLY A 16 -7.656 -10.578 -9.989 1.00 0.00 O ATOM 0 H GLY A 16 -11.197 -10.434 -11.003 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.102 -11.951 -8.757 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.640 -12.036 -10.446 1.00 0.00 H new ATOM 245 N ASP A 17 -8.875 -9.523 -8.419 1.00 0.00 N ATOM 246 CA ASP A 17 -7.810 -8.595 -8.059 1.00 0.00 C ATOM 247 C ASP A 17 -7.834 -8.294 -6.564 1.00 0.00 C ATOM 248 O ASP A 17 -7.186 -7.356 -6.098 1.00 0.00 O ATOM 249 CB ASP A 17 -7.946 -7.296 -8.856 1.00 0.00 C ATOM 250 CG ASP A 17 -8.201 -7.544 -10.329 1.00 0.00 C ATOM 251 OD1 ASP A 17 -9.334 -7.938 -10.676 1.00 0.00 O ATOM 252 OD2 ASP A 17 -7.268 -7.345 -11.135 1.00 0.00 O ATOM 0 H ASP A 17 -9.739 -9.399 -7.891 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.856 -9.063 -8.302 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.763 -6.704 -8.444 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.036 -6.706 -8.742 1.00 0.00 H new ATOM 257 N CYS A 18 -8.586 -9.095 -5.816 1.00 0.00 N ATOM 258 CA CYS A 18 -8.696 -8.915 -4.374 1.00 0.00 C ATOM 259 C CYS A 18 -7.455 -9.447 -3.663 1.00 0.00 C ATOM 260 O CYS A 18 -6.893 -10.470 -4.053 1.00 0.00 O ATOM 261 CB CYS A 18 -9.944 -9.624 -3.844 1.00 0.00 C ATOM 262 SG CYS A 18 -11.444 -9.329 -4.836 1.00 0.00 S ATOM 0 H CYS A 18 -9.129 -9.876 -6.186 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.779 -7.847 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.751 -10.696 -3.806 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.128 -9.297 -2.821 1.00 0.00 H new ATOM 267 N CYS A 19 -7.034 -8.745 -2.616 1.00 0.00 N ATOM 268 CA CYS A 19 -5.860 -9.145 -1.850 1.00 0.00 C ATOM 269 C CYS A 19 -5.973 -10.598 -1.399 1.00 0.00 C ATOM 270 O CYS A 19 -7.065 -11.165 -1.369 1.00 0.00 O ATOM 271 CB CYS A 19 -5.686 -8.234 -0.632 1.00 0.00 C ATOM 272 SG CYS A 19 -5.640 -6.458 -1.033 1.00 0.00 S ATOM 0 H CYS A 19 -7.489 -7.896 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.987 -9.050 -2.495 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.504 -8.417 0.065 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.763 -8.504 -0.119 1.00 0.00 H new ATOM 277 N GLU A 20 -4.837 -11.194 -1.051 1.00 0.00 N ATOM 278 CA GLU A 20 -4.810 -12.582 -0.603 1.00 0.00 C ATOM 279 C GLU A 20 -5.805 -12.807 0.532 1.00 0.00 C ATOM 280 O GLU A 20 -5.791 -12.094 1.535 1.00 0.00 O ATOM 281 CB GLU A 20 -3.401 -12.965 -0.144 1.00 0.00 C ATOM 282 CG GLU A 20 -3.308 -14.371 0.424 1.00 0.00 C ATOM 283 CD GLU A 20 -1.887 -14.763 0.782 1.00 0.00 C ATOM 284 OE1 GLU A 20 -0.966 -13.963 0.517 1.00 0.00 O ATOM 285 OE2 GLU A 20 -1.697 -15.870 1.328 1.00 0.00 O ATOM 0 H GLU A 20 -3.925 -10.739 -1.070 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.095 -13.214 -1.444 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.716 -12.877 -0.988 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.068 -12.254 0.612 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.935 -14.442 1.313 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.704 -15.080 -0.303 1.00 0.00 H new ATOM 292 N GLY A 21 -6.668 -13.804 0.366 1.00 0.00 N ATOM 293 CA GLY A 21 -7.659 -14.106 1.383 1.00 0.00 C ATOM 294 C GLY A 21 -8.968 -13.379 1.150 1.00 0.00 C ATOM 295 O GLY A 21 -9.848 -13.377 2.013 1.00 0.00 O ATOM 0 H GLY A 21 -6.699 -14.409 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.842 -15.180 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.265 -13.834 2.362 1.00 0.00 H new ATOM 299 N LEU A 22 -9.099 -12.758 -0.017 1.00 0.00 N ATOM 300 CA LEU A 22 -10.311 -12.021 -0.360 1.00 0.00 C ATOM 301 C LEU A 22 -10.976 -12.614 -1.598 1.00 0.00 C ATOM 302 O LEU A 22 -10.352 -13.360 -2.352 1.00 0.00 O ATOM 303 CB LEU A 22 -9.985 -10.546 -0.599 1.00 0.00 C ATOM 304 CG LEU A 22 -9.292 -9.817 0.552 1.00 0.00 C ATOM 305 CD1 LEU A 22 -9.121 -8.342 0.224 1.00 0.00 C ATOM 306 CD2 LEU A 22 -10.078 -9.990 1.844 1.00 0.00 C ATOM 0 H LEU A 22 -8.381 -12.750 -0.742 1.00 0.00 H new ATOM 0 HA LEU A 22 -11.005 -12.102 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -9.351 -10.473 -1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -10.913 -10.022 -0.828 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.303 -10.255 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.626 -7.840 1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.515 -8.237 -0.676 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -10.099 -7.890 0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.570 -9.464 2.652 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -11.080 -9.580 1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -10.148 -11.050 2.088 1.00 0.00 H new ATOM 318 N GLU A 23 -12.245 -12.275 -1.801 1.00 0.00 N ATOM 319 CA GLU A 23 -12.994 -12.773 -2.949 1.00 0.00 C ATOM 320 C GLU A 23 -14.107 -11.804 -3.335 1.00 0.00 C ATOM 321 O GLU A 23 -14.854 -11.326 -2.480 1.00 0.00 O ATOM 322 CB GLU A 23 -13.585 -14.151 -2.642 1.00 0.00 C ATOM 323 CG GLU A 23 -14.232 -14.243 -1.270 1.00 0.00 C ATOM 324 CD GLU A 23 -15.149 -15.443 -1.137 1.00 0.00 C ATOM 325 OE1 GLU A 23 -14.718 -16.562 -1.484 1.00 0.00 O ATOM 326 OE2 GLU A 23 -16.299 -15.262 -0.685 1.00 0.00 O ATOM 0 H GLU A 23 -12.776 -11.658 -1.186 1.00 0.00 H new ATOM 0 HA GLU A 23 -12.305 -12.860 -3.789 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -14.327 -14.396 -3.402 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -12.796 -14.900 -2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -13.454 -14.299 -0.509 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -14.801 -13.333 -1.079 1.00 0.00 H new ATOM 333 N CYS A 24 -14.213 -11.517 -4.628 1.00 0.00 N ATOM 334 CA CYS A 24 -15.233 -10.605 -5.129 1.00 0.00 C ATOM 335 C CYS A 24 -16.626 -11.208 -4.974 1.00 0.00 C ATOM 336 O CYS A 24 -16.906 -12.290 -5.491 1.00 0.00 O ATOM 337 CB CYS A 24 -14.971 -10.270 -6.599 1.00 0.00 C ATOM 338 SG CYS A 24 -16.109 -9.029 -7.293 1.00 0.00 S ATOM 0 H CYS A 24 -13.604 -11.904 -5.349 1.00 0.00 H new ATOM 0 HA CYS A 24 -15.185 -9.689 -4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -13.948 -9.907 -6.701 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -15.045 -11.184 -7.188 1.00 0.00 H new ATOM 343 N TRP A 25 -17.495 -10.502 -4.260 1.00 0.00 N ATOM 344 CA TRP A 25 -18.859 -10.968 -4.038 1.00 0.00 C ATOM 345 C TRP A 25 -19.872 -9.943 -4.535 1.00 0.00 C ATOM 346 O TRP A 25 -19.622 -8.738 -4.497 1.00 0.00 O ATOM 347 CB TRP A 25 -19.087 -11.249 -2.552 1.00 0.00 C ATOM 348 CG TRP A 25 -20.475 -11.725 -2.244 1.00 0.00 C ATOM 349 CD1 TRP A 25 -21.527 -10.964 -1.819 1.00 0.00 C ATOM 350 CD2 TRP A 25 -20.960 -13.069 -2.335 1.00 0.00 C ATOM 351 NE1 TRP A 25 -22.637 -11.754 -1.640 1.00 0.00 N ATOM 352 CE2 TRP A 25 -22.316 -13.049 -1.951 1.00 0.00 C ATOM 353 CE3 TRP A 25 -20.383 -14.286 -2.706 1.00 0.00 C ATOM 354 CZ2 TRP A 25 -23.099 -14.200 -1.927 1.00 0.00 C ATOM 355 CZ3 TRP A 25 -21.162 -15.427 -2.681 1.00 0.00 C ATOM 356 CH2 TRP A 25 -22.508 -15.378 -2.295 1.00 0.00 C ATOM 0 H TRP A 25 -17.280 -9.605 -3.825 1.00 0.00 H new ATOM 0 HA TRP A 25 -18.998 -11.891 -4.601 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -18.371 -11.999 -2.217 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -18.887 -10.341 -1.983 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -21.491 -9.898 -1.649 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -23.552 -11.429 -1.326 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -19.347 -14.334 -3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -24.136 -14.164 -1.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -20.726 -16.373 -2.964 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -23.090 -16.288 -2.288 1.00 0.00 H new ATOM 367 N LYS A 26 -21.018 -10.428 -5.002 1.00 0.00 N ATOM 368 CA LYS A 26 -22.071 -9.554 -5.506 1.00 0.00 C ATOM 369 C LYS A 26 -23.151 -9.339 -4.450 1.00 0.00 C ATOM 370 O LYS A 26 -23.560 -10.278 -3.767 1.00 0.00 O ATOM 371 CB LYS A 26 -22.691 -10.147 -6.773 1.00 0.00 C ATOM 372 CG LYS A 26 -21.666 -10.611 -7.793 1.00 0.00 C ATOM 373 CD LYS A 26 -22.319 -11.376 -8.932 1.00 0.00 C ATOM 374 CE LYS A 26 -22.895 -10.434 -9.978 1.00 0.00 C ATOM 375 NZ LYS A 26 -21.928 -10.172 -11.080 1.00 0.00 N ATOM 0 H LYS A 26 -21.241 -11.423 -5.042 1.00 0.00 H new ATOM 0 HA LYS A 26 -21.625 -8.589 -5.745 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -23.324 -10.990 -6.497 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -23.338 -9.401 -7.234 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -21.132 -9.748 -8.192 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -20.927 -11.245 -7.304 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -21.585 -12.034 -9.398 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -23.112 -12.012 -8.537 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -23.808 -10.864 -10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -23.171 -9.491 -9.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -21.657 -9.168 -11.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -21.081 -10.761 -10.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -22.370 -10.404 -11.992 1.00 0.00 H new ATOM 389 N ARG A 27 -23.609 -8.098 -4.324 1.00 0.00 N ATOM 390 CA ARG A 27 -24.642 -7.761 -3.352 1.00 0.00 C ATOM 391 C ARG A 27 -25.759 -6.951 -4.004 1.00 0.00 C ATOM 392 O ARG A 27 -25.518 -6.181 -4.935 1.00 0.00 O ATOM 393 CB ARG A 27 -24.039 -6.973 -2.188 1.00 0.00 C ATOM 394 CG ARG A 27 -24.681 -7.283 -0.845 1.00 0.00 C ATOM 395 CD ARG A 27 -24.094 -6.423 0.264 1.00 0.00 C ATOM 396 NE ARG A 27 -22.974 -7.081 0.932 1.00 0.00 N ATOM 397 CZ ARG A 27 -22.343 -6.571 1.984 1.00 0.00 C ATOM 398 NH1 ARG A 27 -22.721 -5.403 2.485 1.00 0.00 N ATOM 399 NH2 ARG A 27 -21.332 -7.229 2.536 1.00 0.00 N ATOM 0 H ARG A 27 -23.281 -7.310 -4.882 1.00 0.00 H new ATOM 0 HA ARG A 27 -25.065 -8.691 -2.972 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -22.972 -7.188 -2.129 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -24.139 -5.907 -2.392 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -25.756 -7.115 -0.907 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -24.536 -8.336 -0.606 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -23.760 -5.473 -0.152 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -24.869 -6.196 0.995 1.00 0.00 H new ATOM 0 HE ARG A 27 -22.659 -7.981 0.571 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -23.498 -4.894 2.063 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -22.235 -5.013 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -21.038 -8.127 2.153 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -20.848 -6.836 3.344 1.00 0.00 H new ATOM 413 N ARG A 28 -26.979 -7.129 -3.509 1.00 0.00 N ATOM 414 CA ARG A 28 -28.133 -6.417 -4.045 1.00 0.00 C ATOM 415 C ARG A 28 -28.306 -5.067 -3.355 1.00 0.00 C ATOM 416 O ARG A 28 -28.879 -4.137 -3.924 1.00 0.00 O ATOM 417 CB ARG A 28 -29.401 -7.255 -3.875 1.00 0.00 C ATOM 418 CG ARG A 28 -30.667 -6.540 -4.316 1.00 0.00 C ATOM 419 CD ARG A 28 -30.611 -6.166 -5.789 1.00 0.00 C ATOM 420 NE ARG A 28 -30.543 -7.343 -6.651 1.00 0.00 N ATOM 421 CZ ARG A 28 -30.847 -7.326 -7.944 1.00 0.00 C ATOM 422 NH1 ARG A 28 -31.240 -6.198 -8.521 1.00 0.00 N ATOM 423 NH2 ARG A 28 -30.760 -8.438 -8.662 1.00 0.00 N ATOM 0 H ARG A 28 -27.194 -7.760 -2.737 1.00 0.00 H new ATOM 0 HA ARG A 28 -27.961 -6.244 -5.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -29.296 -8.177 -4.447 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -29.501 -7.539 -2.828 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -31.530 -7.181 -4.135 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -30.806 -5.641 -3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -31.492 -5.578 -6.047 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -29.742 -5.534 -5.970 1.00 0.00 H new ATOM 0 HE ARG A 28 -30.246 -8.227 -6.237 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -31.309 -5.341 -7.972 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -31.473 -6.187 -9.514 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -30.459 -9.307 -8.221 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -30.994 -8.424 -9.655 1.00 0.00 H new ATOM 437 N ARG A 29 -27.808 -4.968 -2.127 1.00 0.00 N ATOM 438 CA ARG A 29 -27.910 -3.733 -1.359 1.00 0.00 C ATOM 439 C ARG A 29 -26.769 -2.781 -1.706 1.00 0.00 C ATOM 440 O ARG A 29 -26.891 -1.566 -1.549 1.00 0.00 O ATOM 441 CB ARG A 29 -27.896 -4.037 0.141 1.00 0.00 C ATOM 442 CG ARG A 29 -29.265 -4.383 0.704 1.00 0.00 C ATOM 443 CD ARG A 29 -30.090 -3.134 0.969 1.00 0.00 C ATOM 444 NE ARG A 29 -29.864 -2.602 2.310 1.00 0.00 N ATOM 445 CZ ARG A 29 -30.278 -1.403 2.705 1.00 0.00 C ATOM 446 NH1 ARG A 29 -30.936 -0.616 1.866 1.00 0.00 N ATOM 447 NH2 ARG A 29 -30.034 -0.990 3.942 1.00 0.00 N ATOM 0 H ARG A 29 -27.330 -5.728 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 29 -28.853 -3.252 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -27.215 -4.867 0.329 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -27.501 -3.173 0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -29.795 -5.029 0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -29.147 -4.946 1.630 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -29.841 -2.372 0.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -31.148 -3.365 0.845 1.00 0.00 H new ATOM 0 HE ARG A 29 -29.361 -3.183 2.980 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -31.126 -0.930 0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -31.253 0.304 2.172 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -29.528 -1.593 4.591 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -30.352 -0.069 4.244 1.00 0.00 H new ATOM 461 N SER A 30 -25.660 -3.342 -2.177 1.00 0.00 N ATOM 462 CA SER A 30 -24.496 -2.544 -2.543 1.00 0.00 C ATOM 463 C SER A 30 -23.778 -3.149 -3.746 1.00 0.00 C ATOM 464 O SER A 30 -23.925 -4.336 -4.038 1.00 0.00 O ATOM 465 CB SER A 30 -23.531 -2.439 -1.360 1.00 0.00 C ATOM 466 OG SER A 30 -24.235 -2.396 -0.130 1.00 0.00 O ATOM 0 H SER A 30 -25.543 -4.346 -2.314 1.00 0.00 H new ATOM 0 HA SER A 30 -24.841 -1.546 -2.812 1.00 0.00 H new ATOM 0 HB2 SER A 30 -22.851 -3.291 -1.364 1.00 0.00 H new ATOM 0 HB3 SER A 30 -22.919 -1.543 -1.464 1.00 0.00 H new ATOM 0 HG SER A 30 -23.596 -2.330 0.610 1.00 0.00 H new ATOM 472 N PHE A 31 -23.003 -2.323 -4.441 1.00 0.00 N ATOM 473 CA PHE A 31 -22.263 -2.775 -5.613 1.00 0.00 C ATOM 474 C PHE A 31 -21.293 -3.894 -5.247 1.00 0.00 C ATOM 475 O PHE A 31 -20.952 -4.076 -4.078 1.00 0.00 O ATOM 476 CB PHE A 31 -21.498 -1.607 -6.241 1.00 0.00 C ATOM 477 CG PHE A 31 -20.692 -0.817 -5.250 1.00 0.00 C ATOM 478 CD1 PHE A 31 -19.450 -1.267 -4.832 1.00 0.00 C ATOM 479 CD2 PHE A 31 -21.176 0.375 -4.736 1.00 0.00 C ATOM 480 CE1 PHE A 31 -18.705 -0.542 -3.921 1.00 0.00 C ATOM 481 CE2 PHE A 31 -20.436 1.104 -3.825 1.00 0.00 C ATOM 482 CZ PHE A 31 -19.199 0.645 -3.416 1.00 0.00 C ATOM 0 H PHE A 31 -22.871 -1.338 -4.213 1.00 0.00 H new ATOM 0 HA PHE A 31 -22.980 -3.163 -6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -20.833 -1.992 -7.014 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -22.207 -0.942 -6.734 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -19.059 -2.195 -5.223 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -22.143 0.739 -5.051 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -17.738 -0.903 -3.604 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -20.825 2.032 -3.433 1.00 0.00 H new ATOM 0 HZ PHE A 31 -18.620 1.213 -2.703 1.00 0.00 H new ATOM 492 N GLU A 32 -20.853 -4.642 -6.254 1.00 0.00 N ATOM 493 CA GLU A 32 -19.924 -5.744 -6.037 1.00 0.00 C ATOM 494 C GLU A 32 -18.655 -5.258 -5.341 1.00 0.00 C ATOM 495 O GLU A 32 -18.056 -4.261 -5.744 1.00 0.00 O ATOM 496 CB GLU A 32 -19.565 -6.408 -7.369 1.00 0.00 C ATOM 497 CG GLU A 32 -20.772 -6.715 -8.240 1.00 0.00 C ATOM 498 CD GLU A 32 -20.443 -7.661 -9.379 1.00 0.00 C ATOM 499 OE1 GLU A 32 -19.525 -8.491 -9.215 1.00 0.00 O ATOM 500 OE2 GLU A 32 -21.106 -7.570 -10.434 1.00 0.00 O ATOM 0 H GLU A 32 -21.125 -4.505 -7.227 1.00 0.00 H new ATOM 0 HA GLU A 32 -20.413 -6.476 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -18.887 -5.756 -7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -19.026 -7.334 -7.170 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -21.558 -7.153 -7.624 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -21.167 -5.785 -8.648 1.00 0.00 H new ATOM 507 N VAL A 33 -18.252 -5.970 -4.293 1.00 0.00 N ATOM 508 CA VAL A 33 -17.056 -5.613 -3.541 1.00 0.00 C ATOM 509 C VAL A 33 -16.292 -6.856 -3.100 1.00 0.00 C ATOM 510 O VAL A 33 -16.864 -7.941 -2.984 1.00 0.00 O ATOM 511 CB VAL A 33 -17.405 -4.770 -2.299 1.00 0.00 C ATOM 512 CG1 VAL A 33 -17.942 -3.409 -2.712 1.00 0.00 C ATOM 513 CG2 VAL A 33 -18.407 -5.505 -1.422 1.00 0.00 C ATOM 0 H VAL A 33 -18.737 -6.798 -3.946 1.00 0.00 H new ATOM 0 HA VAL A 33 -16.428 -5.022 -4.207 1.00 0.00 H new ATOM 0 HB VAL A 33 -16.495 -4.614 -1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -18.183 -2.828 -1.822 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -17.188 -2.882 -3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -18.841 -3.540 -3.314 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -18.642 -4.896 -0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -19.318 -5.693 -1.990 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -17.979 -6.454 -1.097 1.00 0.00 H new ATOM 523 N CYS A 34 -14.997 -6.692 -2.854 1.00 0.00 N ATOM 524 CA CYS A 34 -14.153 -7.801 -2.425 1.00 0.00 C ATOM 525 C CYS A 34 -14.385 -8.123 -0.952 1.00 0.00 C ATOM 526 O CYS A 34 -13.898 -7.419 -0.067 1.00 0.00 O ATOM 527 CB CYS A 34 -12.678 -7.467 -2.659 1.00 0.00 C ATOM 528 SG CYS A 34 -12.172 -7.525 -4.408 1.00 0.00 S ATOM 0 H CYS A 34 -14.509 -5.801 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 34 -14.419 -8.677 -3.017 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -12.475 -6.471 -2.266 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -12.064 -8.165 -2.091 1.00 0.00 H new ATOM 533 N VAL A 35 -15.132 -9.192 -0.696 1.00 0.00 N ATOM 534 CA VAL A 35 -15.428 -9.609 0.670 1.00 0.00 C ATOM 535 C VAL A 35 -14.345 -10.537 1.208 1.00 0.00 C ATOM 536 O VAL A 35 -13.661 -11.233 0.458 1.00 0.00 O ATOM 537 CB VAL A 35 -16.790 -10.323 0.756 1.00 0.00 C ATOM 538 CG1 VAL A 35 -17.923 -9.349 0.473 1.00 0.00 C ATOM 539 CG2 VAL A 35 -16.835 -11.501 -0.207 1.00 0.00 C ATOM 0 H VAL A 35 -15.543 -9.785 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 35 -15.462 -8.704 1.277 1.00 0.00 H new ATOM 0 HB VAL A 35 -16.917 -10.705 1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -18.877 -9.872 0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -17.901 -8.542 1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -17.805 -8.934 -0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -17.804 -11.994 -0.133 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -16.686 -11.144 -1.226 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -16.047 -12.210 0.048 1.00 0.00 H new ATOM 549 N PRO A 36 -14.184 -10.549 2.540 1.00 0.00 N ATOM 550 CA PRO A 36 -13.186 -11.388 3.209 1.00 0.00 C ATOM 551 C PRO A 36 -13.535 -12.871 3.140 1.00 0.00 C ATOM 552 O PRO A 36 -14.655 -13.271 3.459 1.00 0.00 O ATOM 553 CB PRO A 36 -13.224 -10.897 4.658 1.00 0.00 C ATOM 554 CG PRO A 36 -14.589 -10.326 4.829 1.00 0.00 C ATOM 555 CD PRO A 36 -14.965 -9.744 3.494 1.00 0.00 C ATOM 0 HA PRO A 36 -12.205 -11.305 2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.046 -11.714 5.358 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.455 -10.147 4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -15.299 -11.096 5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.597 -9.560 5.605 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -16.036 -9.826 3.307 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -14.710 -8.686 3.430 1.00 0.00 H new ATOM 563 N LYS A 37 -12.569 -13.682 2.722 1.00 0.00 N ATOM 564 CA LYS A 37 -12.773 -15.122 2.612 1.00 0.00 C ATOM 565 C LYS A 37 -13.076 -15.734 3.976 1.00 0.00 C ATOM 566 O LYS A 37 -12.503 -15.333 4.990 1.00 0.00 O ATOM 567 CB LYS A 37 -11.535 -15.788 2.007 1.00 0.00 C ATOM 568 CG LYS A 37 -11.316 -15.446 0.543 1.00 0.00 C ATOM 569 CD LYS A 37 -10.078 -16.132 -0.010 1.00 0.00 C ATOM 570 CE LYS A 37 -10.421 -17.465 -0.657 1.00 0.00 C ATOM 571 NZ LYS A 37 -9.205 -18.287 -0.912 1.00 0.00 N ATOM 0 H LYS A 37 -11.637 -13.367 2.454 1.00 0.00 H new ATOM 0 HA LYS A 37 -13.628 -15.294 1.958 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -10.656 -15.488 2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.628 -16.869 2.109 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -12.189 -15.746 -0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.215 -14.366 0.432 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.598 -15.483 -0.743 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.359 -16.291 0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.104 -18.017 -0.011 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.944 -17.289 -1.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -9.481 -19.187 -1.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.564 -17.771 -1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -8.720 -18.477 -0.012 1.00 0.00 H new ATOM 585 N THR A 38 -13.981 -16.707 3.995 1.00 0.00 N ATOM 586 CA THR A 38 -14.360 -17.375 5.234 1.00 0.00 C ATOM 587 C THR A 38 -13.470 -18.582 5.503 1.00 0.00 C ATOM 588 O THR A 38 -12.829 -19.124 4.602 1.00 0.00 O ATOM 589 CB THR A 38 -15.831 -17.833 5.198 1.00 0.00 C ATOM 590 OG1 THR A 38 -16.211 -18.155 3.855 1.00 0.00 O ATOM 591 CG2 THR A 38 -16.749 -16.751 5.745 1.00 0.00 C ATOM 0 H THR A 38 -14.466 -17.050 3.166 1.00 0.00 H new ATOM 0 HA THR A 38 -14.233 -16.648 6.036 1.00 0.00 H new ATOM 0 HB THR A 38 -15.928 -18.719 5.825 1.00 0.00 H new ATOM 0 HG1 THR A 38 -17.146 -18.447 3.841 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.782 -17.098 5.709 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.476 -16.530 6.777 1.00 0.00 H new ATOM 0 HG23 THR A 38 -16.648 -15.849 5.142 1.00 0.00 H new ATOM 599 N PRO A 39 -13.427 -19.016 6.771 1.00 0.00 N ATOM 600 CA PRO A 39 -12.618 -20.166 7.188 1.00 0.00 C ATOM 601 C PRO A 39 -13.166 -21.484 6.652 1.00 0.00 C ATOM 602 O PRO A 39 -14.374 -21.721 6.673 1.00 0.00 O ATOM 603 CB PRO A 39 -12.711 -20.129 8.715 1.00 0.00 C ATOM 604 CG PRO A 39 -13.991 -19.424 9.001 1.00 0.00 C ATOM 605 CD PRO A 39 -14.165 -18.418 7.897 1.00 0.00 C ATOM 0 HA PRO A 39 -11.598 -20.107 6.808 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -12.711 -21.134 9.136 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -11.863 -19.601 9.150 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -14.826 -20.125 9.026 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -13.958 -18.934 9.974 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -15.217 -18.267 7.653 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -13.759 -17.445 8.172 1.00 0.00 H new ATOM 613 N LYS A 40 -12.271 -22.341 6.173 1.00 0.00 N ATOM 614 CA LYS A 40 -12.663 -23.637 5.633 1.00 0.00 C ATOM 615 C LYS A 40 -12.815 -24.667 6.748 1.00 0.00 C ATOM 616 O LYS A 40 -12.001 -24.725 7.670 1.00 0.00 O ATOM 617 CB LYS A 40 -11.630 -24.122 4.613 1.00 0.00 C ATOM 618 CG LYS A 40 -11.713 -23.404 3.277 1.00 0.00 C ATOM 619 CD LYS A 40 -10.845 -22.157 3.259 1.00 0.00 C ATOM 620 CE LYS A 40 -10.553 -21.701 1.838 1.00 0.00 C ATOM 621 NZ LYS A 40 -11.794 -21.299 1.119 1.00 0.00 N ATOM 0 H LYS A 40 -11.267 -22.161 6.148 1.00 0.00 H new ATOM 0 HA LYS A 40 -13.626 -23.519 5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -10.631 -23.987 5.027 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.766 -25.191 4.451 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.399 -24.078 2.480 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -12.748 -23.131 3.074 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.346 -21.356 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.908 -22.358 3.778 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.859 -20.861 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.061 -22.506 1.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.549 -20.963 0.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -12.432 -22.117 1.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.268 -20.537 1.644 1.00 0.00 H new ATOM 635 N THR A 41 -13.862 -25.481 6.656 1.00 0.00 N ATOM 636 CA THR A 41 -14.120 -26.510 7.656 1.00 0.00 C ATOM 637 C THR A 41 -13.687 -27.883 7.157 1.00 0.00 C ATOM 638 O THR A 41 -13.365 -28.054 5.981 1.00 0.00 O ATOM 639 CB THR A 41 -15.612 -26.561 8.037 1.00 0.00 C ATOM 640 OG1 THR A 41 -16.401 -26.877 6.885 1.00 0.00 O ATOM 641 CG2 THR A 41 -16.067 -25.232 8.621 1.00 0.00 C ATOM 0 H THR A 41 -14.545 -25.448 5.899 1.00 0.00 H new ATOM 0 HA THR A 41 -13.536 -26.247 8.538 1.00 0.00 H new ATOM 0 HB THR A 41 -15.745 -27.336 8.792 1.00 0.00 H new ATOM 0 HG1 THR A 41 -17.348 -26.909 7.136 1.00 0.00 H new ATOM 0 HG21 THR A 41 -17.123 -25.292 8.882 1.00 0.00 H new ATOM 0 HG22 THR A 41 -15.484 -25.009 9.515 1.00 0.00 H new ATOM 0 HG23 THR A 41 -15.920 -24.442 7.885 1.00 0.00 H new TER 649 THR A 41