USER MOD reduce.3.24.130724 H: found=0, std=0, add=397, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 392 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 Set 1.1: A 27 HIS :FLIP no HD1:sc= -0.09 F(o=-3.8,f=-0.22) USER MOD Set 1.2: A 47 THR OG1 : rot -81:sc= -0.129 USER MOD Single : A 1 GLY N :NH3+ 168:sc= -0.0186 (180deg=-0.171) USER MOD Single : A 2 THR OG1 : rot 59:sc= 0.754 USER MOD Single : A 6 ASN : amide:sc=-0.00469 X(o=-0.0047,f=-0.1) USER MOD Single : A 7 ASN : amide:sc= -1.17 K(o=-1.2,f=-2.3) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 109:sc= 1.09 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 20:sc= 0.281 USER MOD Single : A 26 HIS : no HD1:sc= -5.31 K(o=-5.3,f=-8) USER MOD Single : A 29 HIS : no HD1:sc= -0.659 X(o=-0.66,f=-0.16) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.221 USER MOD Single : A 45 GLN : amide:sc= -2.04 K(o=-2,f=-3.5) USER MOD Single : A 49 SER OG : rot 180:sc= 0.552 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= 0.697 K(o=0.7,f=-5.7!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.022 -2.432 -5.664 1.00 25.33 N ATOM 2 CA GLY A 1 -6.275 -1.740 -5.896 1.00 55.25 C ATOM 3 C GLY A 1 -6.608 -0.756 -4.792 1.00 72.13 C ATOM 4 O GLY A 1 -7.775 -0.432 -4.569 1.00 51.44 O ATOM 0 H1 GLY A 1 -4.937 -3.228 -6.327 1.00 25.33 H new ATOM 0 H2 GLY A 1 -4.230 -1.774 -5.810 1.00 25.33 H new ATOM 0 H3 GLY A 1 -4.999 -2.791 -4.688 1.00 25.33 H new ATOM 0 HA2 GLY A 1 -6.223 -1.210 -6.847 1.00 55.25 H new ATOM 0 HA3 GLY A 1 -7.079 -2.471 -5.982 1.00 55.25 H new ATOM 8 N THR A 2 -5.580 -0.280 -4.096 1.00 73.02 N ATOM 9 CA THR A 2 -5.769 0.670 -3.007 1.00 71.03 C ATOM 10 C THR A 2 -4.758 1.808 -3.089 1.00 31.11 C ATOM 11 O THR A 2 -3.831 1.906 -2.284 1.00 73.14 O ATOM 12 CB THR A 2 -5.642 -0.017 -1.634 1.00 53.33 C ATOM 13 OG1 THR A 2 -4.331 -0.571 -1.483 1.00 5.52 O ATOM 14 CG2 THR A 2 -6.683 -1.116 -1.481 1.00 11.43 C ATOM 0 H THR A 2 -4.608 -0.537 -4.267 1.00 73.02 H new ATOM 0 HA THR A 2 -6.776 1.074 -3.111 1.00 71.03 H new ATOM 0 HB THR A 2 -5.811 0.732 -0.860 1.00 53.33 H new ATOM 0 HG1 THR A 2 -3.663 0.140 -1.573 1.00 5.52 H new ATOM 0 HG21 THR A 2 -6.574 -1.587 -0.504 1.00 11.43 H new ATOM 0 HG22 THR A 2 -7.681 -0.686 -1.568 1.00 11.43 H new ATOM 0 HG23 THR A 2 -6.541 -1.863 -2.262 1.00 11.43 H new ATOM 22 N PRO A 3 -4.938 2.690 -4.083 1.00 11.42 N ATOM 23 CA PRO A 3 -4.051 3.839 -4.292 1.00 75.21 C ATOM 24 C PRO A 3 -4.199 4.892 -3.199 1.00 22.31 C ATOM 25 O PRO A 3 -5.160 4.873 -2.431 1.00 34.05 O ATOM 26 CB PRO A 3 -4.510 4.400 -5.640 1.00 51.13 C ATOM 27 CG PRO A 3 -5.931 3.969 -5.766 1.00 43.44 C ATOM 28 CD PRO A 3 -6.022 2.635 -5.079 1.00 4.34 C ATOM 0 HA PRO A 3 -3.000 3.552 -4.269 1.00 75.21 H new ATOM 0 HB2 PRO A 3 -4.422 5.486 -5.667 1.00 51.13 H new ATOM 0 HB3 PRO A 3 -3.904 4.010 -6.458 1.00 51.13 H new ATOM 0 HG2 PRO A 3 -6.601 4.693 -5.302 1.00 43.44 H new ATOM 0 HG3 PRO A 3 -6.223 3.889 -6.813 1.00 43.44 H new ATOM 0 HD2 PRO A 3 -6.994 2.491 -4.607 1.00 4.34 H new ATOM 0 HD3 PRO A 3 -5.883 1.812 -5.780 1.00 4.34 H new ATOM 36 N VAL A 4 -3.240 5.810 -3.135 1.00 23.22 N ATOM 37 CA VAL A 4 -3.264 6.872 -2.136 1.00 43.03 C ATOM 38 C VAL A 4 -3.204 8.246 -2.794 1.00 43.01 C ATOM 39 O VAL A 4 -2.970 8.361 -3.997 1.00 32.44 O ATOM 40 CB VAL A 4 -2.092 6.738 -1.146 1.00 31.34 C ATOM 41 CG1 VAL A 4 -2.134 5.387 -0.448 1.00 75.42 C ATOM 42 CG2 VAL A 4 -0.764 6.936 -1.861 1.00 54.12 C ATOM 0 H VAL A 4 -2.437 5.840 -3.763 1.00 23.22 H new ATOM 0 HA VAL A 4 -4.203 6.773 -1.591 1.00 43.03 H new ATOM 0 HB VAL A 4 -2.190 7.515 -0.388 1.00 31.34 H new ATOM 0 HG11 VAL A 4 -1.298 5.311 0.248 1.00 75.42 H new ATOM 0 HG12 VAL A 4 -3.072 5.289 0.099 1.00 75.42 H new ATOM 0 HG13 VAL A 4 -2.062 4.592 -1.190 1.00 75.42 H new ATOM 0 HG21 VAL A 4 0.053 6.838 -1.146 1.00 54.12 H new ATOM 0 HG22 VAL A 4 -0.655 6.183 -2.642 1.00 54.12 H new ATOM 0 HG23 VAL A 4 -0.736 7.929 -2.309 1.00 54.12 H new ATOM 52 N GLY A 5 -3.416 9.288 -1.996 1.00 40.20 N ATOM 53 CA GLY A 5 -3.381 10.642 -2.518 1.00 75.34 C ATOM 54 C GLY A 5 -4.642 11.001 -3.280 1.00 44.52 C ATOM 55 O GLY A 5 -5.026 10.308 -4.221 1.00 24.54 O ATOM 0 H GLY A 5 -3.611 9.219 -0.997 1.00 40.20 H new ATOM 0 HA2 GLY A 5 -3.246 11.343 -1.694 1.00 75.34 H new ATOM 0 HA3 GLY A 5 -2.519 10.753 -3.175 1.00 75.34 H new ATOM 59 N ASN A 6 -5.288 12.089 -2.872 1.00 63.03 N ATOM 60 CA ASN A 6 -6.514 12.538 -3.522 1.00 4.41 C ATOM 61 C ASN A 6 -6.271 12.830 -5.000 1.00 3.44 C ATOM 62 O ASN A 6 -7.076 12.466 -5.855 1.00 53.41 O ATOM 63 CB ASN A 6 -7.056 13.788 -2.826 1.00 4.51 C ATOM 64 CG ASN A 6 -7.485 13.515 -1.397 1.00 63.44 C ATOM 65 OD1 ASN A 6 -8.223 12.566 -1.130 1.00 43.21 O ATOM 66 ND2 ASN A 6 -7.023 14.347 -0.471 1.00 71.12 N ATOM 0 H ASN A 6 -4.983 12.675 -2.095 1.00 63.03 H new ATOM 0 HA ASN A 6 -7.251 11.738 -3.444 1.00 4.41 H new ATOM 0 HB2 ASN A 6 -6.290 14.564 -2.831 1.00 4.51 H new ATOM 0 HB3 ASN A 6 -7.905 14.175 -3.390 1.00 4.51 H new ATOM 0 HD21 ASN A 6 -7.277 14.213 0.508 1.00 71.12 H new ATOM 0 HD22 ASN A 6 -6.414 15.120 -0.738 1.00 71.12 H new ATOM 73 N ASN A 7 -5.154 13.489 -5.291 1.00 40.51 N ATOM 74 CA ASN A 7 -4.804 13.831 -6.665 1.00 73.43 C ATOM 75 C ASN A 7 -4.814 12.590 -7.553 1.00 71.11 C ATOM 76 O ASN A 7 -4.184 11.581 -7.236 1.00 32.40 O ATOM 77 CB ASN A 7 -3.427 14.495 -6.713 1.00 61.22 C ATOM 78 CG ASN A 7 -3.408 15.839 -6.011 1.00 55.04 C ATOM 79 OD1 ASN A 7 -3.107 15.926 -4.821 1.00 11.11 O ATOM 80 ND2 ASN A 7 -3.732 16.895 -6.748 1.00 51.41 N ATOM 0 H ASN A 7 -4.476 13.797 -4.594 1.00 40.51 H new ATOM 0 HA ASN A 7 -5.550 14.531 -7.040 1.00 73.43 H new ATOM 0 HB2 ASN A 7 -2.693 13.836 -6.250 1.00 61.22 H new ATOM 0 HB3 ASN A 7 -3.126 14.627 -7.752 1.00 61.22 H new ATOM 0 HD21 ASN A 7 -3.738 17.826 -6.331 1.00 51.41 H new ATOM 0 HD22 ASN A 7 -3.975 16.775 -7.731 1.00 51.41 H new ATOM 87 N LYS A 8 -5.533 12.672 -8.667 1.00 40.25 N ATOM 88 CA LYS A 8 -5.624 11.558 -9.604 1.00 15.14 C ATOM 89 C LYS A 8 -4.425 11.539 -10.546 1.00 11.22 C ATOM 90 O LYS A 8 -3.913 10.475 -10.894 1.00 71.22 O ATOM 91 CB LYS A 8 -6.920 11.650 -10.412 1.00 74.14 C ATOM 92 CG LYS A 8 -8.176 11.525 -9.566 1.00 64.33 C ATOM 93 CD LYS A 8 -9.225 10.664 -10.249 1.00 51.05 C ATOM 94 CE LYS A 8 -10.618 11.255 -10.093 1.00 70.43 C ATOM 95 NZ LYS A 8 -11.572 10.697 -11.091 1.00 71.43 N ATOM 0 H LYS A 8 -6.062 13.499 -8.944 1.00 40.25 H new ATOM 0 HA LYS A 8 -5.626 10.632 -9.029 1.00 15.14 H new ATOM 0 HB2 LYS A 8 -6.942 12.603 -10.940 1.00 74.14 H new ATOM 0 HB3 LYS A 8 -6.923 10.866 -11.169 1.00 74.14 H new ATOM 0 HG2 LYS A 8 -7.922 11.092 -8.598 1.00 64.33 H new ATOM 0 HG3 LYS A 8 -8.586 12.516 -9.374 1.00 64.33 H new ATOM 0 HD2 LYS A 8 -8.986 10.568 -11.308 1.00 51.05 H new ATOM 0 HD3 LYS A 8 -9.205 9.660 -9.826 1.00 51.05 H new ATOM 0 HE2 LYS A 8 -10.987 11.055 -9.087 1.00 70.43 H new ATOM 0 HE3 LYS A 8 -10.568 12.338 -10.205 1.00 70.43 H new ATOM 0 HZ1 LYS A 8 -12.510 11.125 -10.952 1.00 71.43 H new ATOM 0 HZ2 LYS A 8 -11.234 10.909 -12.051 1.00 71.43 H new ATOM 0 HZ3 LYS A 8 -11.640 9.667 -10.968 1.00 71.43 H new ATOM 109 N CYS A 9 -3.980 12.723 -10.954 1.00 34.00 N ATOM 110 CA CYS A 9 -2.840 12.843 -11.855 1.00 15.02 C ATOM 111 C CYS A 9 -3.021 11.954 -13.082 1.00 50.20 C ATOM 112 O CYS A 9 -2.307 10.967 -13.256 1.00 44.04 O ATOM 113 CB CYS A 9 -1.547 12.470 -11.127 1.00 53.23 C ATOM 114 SG CYS A 9 -0.068 13.331 -11.752 1.00 31.40 S ATOM 0 H CYS A 9 -4.392 13.613 -10.675 1.00 34.00 H new ATOM 0 HA CYS A 9 -2.777 13.880 -12.186 1.00 15.02 H new ATOM 0 HB2 CYS A 9 -1.663 12.692 -10.066 1.00 53.23 H new ATOM 0 HB3 CYS A 9 -1.392 11.395 -11.212 1.00 53.23 H new ATOM 119 N TRP A 10 -3.980 12.312 -13.928 1.00 62.14 N ATOM 120 CA TRP A 10 -4.254 11.547 -15.140 1.00 12.13 C ATOM 121 C TRP A 10 -3.262 11.899 -16.242 1.00 65.21 C ATOM 122 O TRP A 10 -2.306 12.641 -16.016 1.00 71.30 O ATOM 123 CB TRP A 10 -5.683 11.809 -15.620 1.00 64.10 C ATOM 124 CG TRP A 10 -6.034 13.265 -15.673 1.00 32.13 C ATOM 125 CD1 TRP A 10 -5.171 14.311 -15.831 1.00 1.21 C ATOM 126 CD2 TRP A 10 -7.343 13.835 -15.565 1.00 32.22 C ATOM 127 NE1 TRP A 10 -5.865 15.497 -15.828 1.00 5.40 N ATOM 128 CE2 TRP A 10 -7.199 15.232 -15.667 1.00 43.31 C ATOM 129 CE3 TRP A 10 -8.623 13.301 -15.394 1.00 32.20 C ATOM 130 CZ2 TRP A 10 -8.286 16.099 -15.603 1.00 12.44 C ATOM 131 CZ3 TRP A 10 -9.701 14.163 -15.330 1.00 34.21 C ATOM 132 CH2 TRP A 10 -9.528 15.549 -15.435 1.00 2.32 C ATOM 0 H TRP A 10 -4.581 13.126 -13.798 1.00 62.14 H new ATOM 0 HA TRP A 10 -4.145 10.488 -14.904 1.00 12.13 H new ATOM 0 HB2 TRP A 10 -5.811 11.375 -16.612 1.00 64.10 H new ATOM 0 HB3 TRP A 10 -6.381 11.298 -14.957 1.00 64.10 H new ATOM 0 HD1 TRP A 10 -4.101 14.220 -15.942 1.00 1.21 H new ATOM 0 HE1 TRP A 10 -5.453 16.425 -15.929 1.00 5.40 H new ATOM 0 HE3 TRP A 10 -8.767 12.234 -15.313 1.00 32.20 H new ATOM 0 HZ2 TRP A 10 -8.154 17.168 -15.683 1.00 12.44 H new ATOM 0 HZ3 TRP A 10 -10.694 13.761 -15.197 1.00 34.21 H new ATOM 0 HH2 TRP A 10 -10.391 16.196 -15.382 1.00 2.32 H new ATOM 143 N ALA A 11 -3.494 11.362 -17.435 1.00 71.34 N ATOM 144 CA ALA A 11 -2.621 11.621 -18.573 1.00 41.32 C ATOM 145 C ALA A 11 -2.470 13.119 -18.819 1.00 74.34 C ATOM 146 O ALA A 11 -3.451 13.815 -19.085 1.00 2.15 O ATOM 147 CB ALA A 11 -3.157 10.931 -19.818 1.00 54.15 C ATOM 0 H ALA A 11 -4.280 10.744 -17.639 1.00 71.34 H new ATOM 0 HA ALA A 11 -1.636 11.216 -18.343 1.00 41.32 H new ATOM 0 HB1 ALA A 11 -2.495 11.133 -20.660 1.00 54.15 H new ATOM 0 HB2 ALA A 11 -3.206 9.856 -19.645 1.00 54.15 H new ATOM 0 HB3 ALA A 11 -4.155 11.309 -20.042 1.00 54.15 H new ATOM 153 N ILE A 12 -1.238 13.607 -18.729 1.00 52.53 N ATOM 154 CA ILE A 12 -0.961 15.022 -18.943 1.00 4.42 C ATOM 155 C ILE A 12 -1.554 15.506 -20.262 1.00 10.14 C ATOM 156 O ILE A 12 -1.252 14.967 -21.325 1.00 72.52 O ATOM 157 CB ILE A 12 0.553 15.306 -18.939 1.00 62.13 C ATOM 158 CG1 ILE A 12 1.198 14.737 -17.673 1.00 53.35 C ATOM 159 CG2 ILE A 12 0.812 16.801 -19.046 1.00 42.32 C ATOM 160 CD1 ILE A 12 0.566 15.241 -16.395 1.00 14.11 C ATOM 0 H ILE A 12 -0.416 13.044 -18.510 1.00 52.53 H new ATOM 0 HA ILE A 12 -1.426 15.562 -18.119 1.00 4.42 H new ATOM 0 HB ILE A 12 1.001 14.817 -19.804 1.00 62.13 H new ATOM 0 HG12 ILE A 12 1.131 13.649 -17.698 1.00 53.35 H new ATOM 0 HG13 ILE A 12 2.258 14.991 -17.669 1.00 53.35 H new ATOM 0 HG21 ILE A 12 1.886 16.985 -19.042 1.00 42.32 H new ATOM 0 HG22 ILE A 12 0.382 17.179 -19.974 1.00 42.32 H new ATOM 0 HG23 ILE A 12 0.353 17.311 -18.199 1.00 42.32 H new ATOM 0 HD11 ILE A 12 1.073 14.797 -15.539 1.00 14.11 H new ATOM 0 HD12 ILE A 12 0.657 16.326 -16.348 1.00 14.11 H new ATOM 0 HD13 ILE A 12 -0.488 14.964 -16.376 1.00 14.11 H new ATOM 172 N GLY A 13 -2.400 16.529 -20.184 1.00 44.30 N ATOM 173 CA GLY A 13 -3.021 17.070 -21.379 1.00 0.43 C ATOM 174 C GLY A 13 -4.534 17.095 -21.285 1.00 3.20 C ATOM 175 O GLY A 13 -5.193 17.880 -21.967 1.00 54.21 O ATOM 0 H GLY A 13 -2.666 16.992 -19.315 1.00 44.30 H new ATOM 0 HA2 GLY A 13 -2.654 18.082 -21.549 1.00 0.43 H new ATOM 0 HA3 GLY A 13 -2.723 16.474 -22.241 1.00 0.43 H new ATOM 179 N THR A 14 -5.087 16.232 -20.439 1.00 0.15 N ATOM 180 CA THR A 14 -6.531 16.156 -20.260 1.00 34.10 C ATOM 181 C THR A 14 -7.082 17.451 -19.676 1.00 13.55 C ATOM 182 O THR A 14 -6.366 18.199 -19.008 1.00 63.44 O ATOM 183 CB THR A 14 -6.923 14.984 -19.340 1.00 63.12 C ATOM 184 OG1 THR A 14 -5.778 14.534 -18.606 1.00 74.13 O ATOM 185 CG2 THR A 14 -7.499 13.831 -20.148 1.00 62.12 C ATOM 0 H THR A 14 -4.556 15.575 -19.867 1.00 0.15 H new ATOM 0 HA THR A 14 -6.963 15.993 -21.247 1.00 34.10 H new ATOM 0 HB THR A 14 -7.685 15.336 -18.645 1.00 63.12 H new ATOM 0 HG1 THR A 14 -5.874 14.786 -17.664 1.00 74.13 H new ATOM 0 HG21 THR A 14 -7.768 13.015 -19.477 1.00 62.12 H new ATOM 0 HG22 THR A 14 -8.387 14.169 -20.683 1.00 62.12 H new ATOM 0 HG23 THR A 14 -6.755 13.481 -20.864 1.00 62.12 H new ATOM 193 N THR A 15 -8.361 17.713 -19.929 1.00 41.32 N ATOM 194 CA THR A 15 -9.008 18.919 -19.429 1.00 10.35 C ATOM 195 C THR A 15 -9.144 18.880 -17.911 1.00 14.42 C ATOM 196 O THR A 15 -9.635 17.902 -17.346 1.00 53.41 O ATOM 197 CB THR A 15 -10.403 19.109 -20.053 1.00 72.13 C ATOM 198 OG1 THR A 15 -10.304 19.109 -21.482 1.00 33.12 O ATOM 199 CG2 THR A 15 -11.034 20.411 -19.584 1.00 0.14 C ATOM 0 H THR A 15 -8.969 17.105 -20.478 1.00 41.32 H new ATOM 0 HA THR A 15 -8.374 19.759 -19.714 1.00 10.35 H new ATOM 0 HB THR A 15 -11.036 18.281 -19.732 1.00 72.13 H new ATOM 0 HG1 THR A 15 -11.195 19.229 -21.872 1.00 33.12 H new ATOM 0 HG21 THR A 15 -12.018 20.523 -20.038 1.00 0.14 H new ATOM 0 HG22 THR A 15 -11.135 20.396 -18.499 1.00 0.14 H new ATOM 0 HG23 THR A 15 -10.402 21.249 -19.878 1.00 0.14 H new ATOM 207 N CYS A 16 -8.708 19.950 -17.255 1.00 2.25 N ATOM 208 CA CYS A 16 -8.781 20.039 -15.801 1.00 52.12 C ATOM 209 C CYS A 16 -10.113 20.638 -15.359 1.00 74.05 C ATOM 210 O CYS A 16 -10.699 21.461 -16.062 1.00 52.53 O ATOM 211 CB CYS A 16 -7.626 20.885 -15.262 1.00 63.41 C ATOM 212 SG CYS A 16 -7.791 22.668 -15.594 1.00 53.11 S ATOM 0 H CYS A 16 -8.300 20.768 -17.707 1.00 2.25 H new ATOM 0 HA CYS A 16 -8.704 19.030 -15.396 1.00 52.12 H new ATOM 0 HB2 CYS A 16 -7.550 20.732 -14.185 1.00 63.41 H new ATOM 0 HB3 CYS A 16 -6.694 20.529 -15.701 1.00 63.41 H new ATOM 217 N SER A 17 -10.586 20.218 -14.190 1.00 42.21 N ATOM 218 CA SER A 17 -11.850 20.710 -13.656 1.00 33.14 C ATOM 219 C SER A 17 -11.835 20.703 -12.130 1.00 63.20 C ATOM 220 O SER A 17 -12.871 20.530 -11.488 1.00 51.24 O ATOM 221 CB SER A 17 -13.012 19.856 -14.169 1.00 44.40 C ATOM 222 OG SER A 17 -13.409 20.264 -15.467 1.00 21.41 O ATOM 0 H SER A 17 -10.113 19.538 -13.595 1.00 42.21 H new ATOM 0 HA SER A 17 -11.984 21.737 -13.996 1.00 33.14 H new ATOM 0 HB2 SER A 17 -12.716 18.807 -14.188 1.00 44.40 H new ATOM 0 HB3 SER A 17 -13.857 19.936 -13.485 1.00 44.40 H new ATOM 0 HG SER A 17 -12.683 20.770 -15.887 1.00 21.41 H new ATOM 228 N ASP A 18 -10.652 20.891 -11.556 1.00 44.41 N ATOM 229 CA ASP A 18 -10.499 20.908 -10.106 1.00 12.11 C ATOM 230 C ASP A 18 -10.824 19.542 -9.510 1.00 24.13 C ATOM 231 O ASP A 18 -10.801 18.528 -10.208 1.00 34.14 O ATOM 232 CB ASP A 18 -11.404 21.976 -9.489 1.00 33.51 C ATOM 233 CG ASP A 18 -10.721 22.738 -8.371 1.00 0.11 C ATOM 234 OD1 ASP A 18 -9.795 23.522 -8.667 1.00 2.23 O ATOM 235 OD2 ASP A 18 -11.113 22.552 -7.200 1.00 70.32 O ATOM 0 H ASP A 18 -9.784 21.034 -12.073 1.00 44.41 H new ATOM 0 HA ASP A 18 -9.460 21.147 -9.877 1.00 12.11 H new ATOM 0 HB2 ASP A 18 -11.716 22.676 -10.264 1.00 33.51 H new ATOM 0 HB3 ASP A 18 -12.308 21.504 -9.104 1.00 33.51 H new ATOM 240 N ASP A 19 -11.123 19.523 -8.216 1.00 14.03 N ATOM 241 CA ASP A 19 -11.452 18.281 -7.525 1.00 53.41 C ATOM 242 C ASP A 19 -10.271 17.316 -7.550 1.00 51.31 C ATOM 243 O ASP A 19 -10.449 16.103 -7.667 1.00 41.51 O ATOM 244 CB ASP A 19 -12.676 17.625 -8.166 1.00 15.43 C ATOM 245 CG ASP A 19 -13.498 16.833 -7.167 1.00 44.25 C ATOM 246 OD1 ASP A 19 -14.392 17.428 -6.530 1.00 73.30 O ATOM 247 OD2 ASP A 19 -13.246 15.619 -7.024 1.00 73.43 O ATOM 0 H ASP A 19 -11.144 20.353 -7.624 1.00 14.03 H new ATOM 0 HA ASP A 19 -11.680 18.521 -6.486 1.00 53.41 H new ATOM 0 HB2 ASP A 19 -13.302 18.394 -8.618 1.00 15.43 H new ATOM 0 HB3 ASP A 19 -12.351 16.964 -8.970 1.00 15.43 H new ATOM 252 N CYS A 20 -9.065 17.863 -7.441 1.00 22.35 N ATOM 253 CA CYS A 20 -7.853 17.052 -7.452 1.00 75.30 C ATOM 254 C CYS A 20 -7.770 16.216 -8.726 1.00 52.44 C ATOM 255 O CYS A 20 -7.080 15.198 -8.769 1.00 44.15 O ATOM 256 CB CYS A 20 -7.815 16.137 -6.226 1.00 74.02 C ATOM 257 SG CYS A 20 -6.483 16.528 -5.048 1.00 3.35 S ATOM 0 H CYS A 20 -8.901 18.865 -7.344 1.00 22.35 H new ATOM 0 HA CYS A 20 -6.996 17.724 -7.422 1.00 75.30 H new ATOM 0 HB2 CYS A 20 -8.773 16.200 -5.709 1.00 74.02 H new ATOM 0 HB3 CYS A 20 -7.700 15.106 -6.559 1.00 74.02 H new ATOM 262 N ASP A 21 -8.478 16.655 -9.761 1.00 71.45 N ATOM 263 CA ASP A 21 -8.484 15.949 -11.038 1.00 22.14 C ATOM 264 C ASP A 21 -7.087 15.925 -11.652 1.00 15.14 C ATOM 265 O ASP A 21 -6.808 15.137 -12.555 1.00 73.43 O ATOM 266 CB ASP A 21 -9.468 16.608 -12.005 1.00 35.02 C ATOM 267 CG ASP A 21 -10.890 16.120 -11.805 1.00 40.05 C ATOM 268 OD1 ASP A 21 -11.141 15.414 -10.806 1.00 63.11 O ATOM 269 OD2 ASP A 21 -11.752 16.445 -12.648 1.00 61.04 O ATOM 0 H ASP A 21 -9.055 17.496 -9.741 1.00 71.45 H new ATOM 0 HA ASP A 21 -8.799 14.922 -10.856 1.00 22.14 H new ATOM 0 HB2 ASP A 21 -9.436 17.689 -11.871 1.00 35.02 H new ATOM 0 HB3 ASP A 21 -9.158 16.404 -13.030 1.00 35.02 H new ATOM 274 N CYS A 22 -6.214 16.795 -11.156 1.00 22.12 N ATOM 275 CA CYS A 22 -4.847 16.876 -11.656 1.00 23.33 C ATOM 276 C CYS A 22 -3.842 16.640 -10.532 1.00 3.02 C ATOM 277 O CYS A 22 -4.219 16.325 -9.403 1.00 23.13 O ATOM 278 CB CYS A 22 -4.597 18.241 -12.300 1.00 61.42 C ATOM 279 SG CYS A 22 -5.146 18.356 -14.033 1.00 52.22 S ATOM 0 H CYS A 22 -6.429 17.454 -10.408 1.00 22.12 H new ATOM 0 HA CYS A 22 -4.715 16.098 -12.408 1.00 23.33 H new ATOM 0 HB2 CYS A 22 -5.109 19.006 -11.716 1.00 61.42 H new ATOM 0 HB3 CYS A 22 -3.531 18.464 -12.252 1.00 61.42 H new ATOM 284 N CYS A 23 -2.561 16.795 -10.849 1.00 3.30 N ATOM 285 CA CYS A 23 -1.500 16.600 -9.868 1.00 33.22 C ATOM 286 C CYS A 23 -1.321 17.846 -9.005 1.00 32.40 C ATOM 287 O CYS A 23 -1.684 18.957 -9.392 1.00 62.31 O ATOM 288 CB CYS A 23 -0.184 16.258 -10.569 1.00 53.44 C ATOM 289 SG CYS A 23 -0.380 15.220 -12.053 1.00 53.24 S ATOM 0 H CYS A 23 -2.232 17.055 -11.779 1.00 3.30 H new ATOM 0 HA CYS A 23 -1.785 15.770 -9.222 1.00 33.22 H new ATOM 0 HB2 CYS A 23 0.317 17.184 -10.850 1.00 53.44 H new ATOM 0 HB3 CYS A 23 0.469 15.744 -9.863 1.00 53.44 H new ATOM 294 N PRO A 24 -0.748 17.658 -7.807 1.00 10.01 N ATOM 295 CA PRO A 24 -0.507 18.755 -6.864 1.00 63.44 C ATOM 296 C PRO A 24 0.584 19.704 -7.347 1.00 4.20 C ATOM 297 O PRO A 24 0.583 20.888 -7.010 1.00 30.52 O ATOM 298 CB PRO A 24 -0.063 18.035 -5.589 1.00 31.45 C ATOM 299 CG PRO A 24 0.504 16.741 -6.061 1.00 72.44 C ATOM 300 CD PRO A 24 -0.291 16.361 -7.280 1.00 40.12 C ATOM 0 HA PRO A 24 -1.390 19.380 -6.731 1.00 63.44 H new ATOM 0 HB2 PRO A 24 0.680 18.617 -5.044 1.00 31.45 H new ATOM 0 HB3 PRO A 24 -0.902 17.876 -4.912 1.00 31.45 H new ATOM 0 HG2 PRO A 24 1.562 16.843 -6.301 1.00 72.44 H new ATOM 0 HG3 PRO A 24 0.425 15.975 -5.289 1.00 72.44 H new ATOM 0 HD2 PRO A 24 0.319 15.824 -8.007 1.00 40.12 H new ATOM 0 HD3 PRO A 24 -1.129 15.712 -7.027 1.00 40.12 H new ATOM 308 N GLU A 25 1.514 19.177 -8.138 1.00 51.21 N ATOM 309 CA GLU A 25 2.611 19.980 -8.666 1.00 70.31 C ATOM 310 C GLU A 25 2.365 20.342 -10.128 1.00 4.10 C ATOM 311 O GLU A 25 3.298 20.669 -10.863 1.00 74.44 O ATOM 312 CB GLU A 25 3.935 19.225 -8.532 1.00 20.31 C ATOM 313 CG GLU A 25 3.852 17.769 -8.959 1.00 73.04 C ATOM 314 CD GLU A 25 5.181 17.227 -9.447 1.00 24.15 C ATOM 315 OE1 GLU A 25 6.063 16.969 -8.601 1.00 44.50 O ATOM 316 OE2 GLU A 25 5.339 17.060 -10.674 1.00 44.01 O ATOM 0 H GLU A 25 1.530 18.199 -8.427 1.00 51.21 H new ATOM 0 HA GLU A 25 2.666 20.901 -8.086 1.00 70.31 H new ATOM 0 HB2 GLU A 25 4.693 19.728 -9.133 1.00 20.31 H new ATOM 0 HB3 GLU A 25 4.267 19.272 -7.495 1.00 20.31 H new ATOM 0 HG2 GLU A 25 3.505 17.167 -8.119 1.00 73.04 H new ATOM 0 HG3 GLU A 25 3.110 17.668 -9.751 1.00 73.04 H new ATOM 323 N HIS A 26 1.104 20.282 -10.543 1.00 31.53 N ATOM 324 CA HIS A 26 0.735 20.603 -11.917 1.00 14.13 C ATOM 325 C HIS A 26 -0.156 21.841 -11.964 1.00 72.12 C ATOM 326 O HIS A 26 -0.416 22.471 -10.939 1.00 13.04 O ATOM 327 CB HIS A 26 0.017 19.419 -12.565 1.00 31.22 C ATOM 328 CG HIS A 26 0.946 18.352 -13.056 1.00 32.50 C ATOM 329 ND1 HIS A 26 2.095 17.987 -12.386 1.00 50.45 N ATOM 330 CD2 HIS A 26 0.889 17.567 -14.157 1.00 62.24 C ATOM 331 CE1 HIS A 26 2.706 17.026 -13.056 1.00 10.22 C ATOM 332 NE2 HIS A 26 1.994 16.752 -14.134 1.00 45.23 N ATOM 0 H HIS A 26 0.320 20.014 -9.948 1.00 31.53 H new ATOM 0 HA HIS A 26 1.649 20.812 -12.473 1.00 14.13 H new ATOM 0 HB2 HIS A 26 -0.674 18.984 -11.843 1.00 31.22 H new ATOM 0 HB3 HIS A 26 -0.582 19.781 -13.401 1.00 31.22 H new ATOM 0 HD2 HIS A 26 0.118 17.579 -14.913 1.00 62.24 H new ATOM 0 HE1 HIS A 26 3.630 16.546 -12.771 1.00 10.22 H new ATOM 0 HE2 HIS A 26 2.227 16.049 -14.836 1.00 45.23 H new ATOM 340 N HIS A 27 -0.621 22.184 -13.162 1.00 4.35 N ATOM 341 CA HIS A 27 -1.482 23.347 -13.343 1.00 12.24 C ATOM 342 C HIS A 27 -2.346 23.194 -14.591 1.00 13.13 C ATOM 343 O HIS A 27 -2.234 22.207 -15.319 1.00 14.33 O ATOM 344 CB HIS A 27 -0.642 24.620 -13.443 1.00 3.40 C ATOM 345 CG HIS A 27 0.046 24.781 -14.764 1.00 1.44 C ATOM 346 ND1 HIS A 27 0.860 23.942 -15.446 1.00 53.42 N flip ATOM 347 CD2 HIS A 27 -0.066 25.917 -15.537 1.00 41.40 C flip ATOM 348 CE1 HIS A 27 1.220 24.580 -16.608 1.00 43.41 C flip ATOM 349 NE2 HIS A 27 0.647 25.769 -16.639 1.00 71.50 N flip ATOM 0 H HIS A 27 -0.416 21.673 -14.021 1.00 4.35 H new ATOM 0 HA HIS A 27 -2.138 23.421 -12.475 1.00 12.24 H new ATOM 0 HB2 HIS A 27 -1.284 25.484 -13.269 1.00 3.40 H new ATOM 0 HB3 HIS A 27 0.107 24.615 -12.651 1.00 3.40 H new ATOM 0 HD2 HIS A 27 -0.646 26.791 -15.281 1.00 41.40 H new ATOM 0 HE1 HIS A 27 1.867 24.175 -17.372 1.00 43.41 H new ATOM 0 HE2 HIS A 27 0.739 26.456 -17.387 1.00 71.50 H new ATOM 357 N CYS A 28 -3.208 24.176 -14.832 1.00 14.13 N ATOM 358 CA CYS A 28 -4.093 24.151 -15.990 1.00 63.24 C ATOM 359 C CYS A 28 -3.552 25.040 -17.107 1.00 13.04 C ATOM 360 O CYS A 28 -3.139 26.175 -16.866 1.00 60.11 O ATOM 361 CB CYS A 28 -5.499 24.607 -15.595 1.00 44.13 C ATOM 362 SG CYS A 28 -6.358 23.470 -14.461 1.00 30.11 S ATOM 0 H CYS A 28 -3.312 25.000 -14.240 1.00 14.13 H new ATOM 0 HA CYS A 28 -4.142 23.126 -16.357 1.00 63.24 H new ATOM 0 HB2 CYS A 28 -5.433 25.589 -15.127 1.00 44.13 H new ATOM 0 HB3 CYS A 28 -6.098 24.724 -16.498 1.00 44.13 H new ATOM 367 N HIS A 29 -3.559 24.516 -18.328 1.00 40.54 N ATOM 368 CA HIS A 29 -3.070 25.263 -19.483 1.00 35.34 C ATOM 369 C HIS A 29 -4.209 25.575 -20.449 1.00 61.12 C ATOM 370 O HIS A 29 -4.737 24.682 -21.112 1.00 71.41 O ATOM 371 CB HIS A 29 -1.977 24.472 -20.202 1.00 53.21 C ATOM 372 CG HIS A 29 -1.242 25.270 -21.235 1.00 12.13 C ATOM 373 ND1 HIS A 29 -0.612 26.464 -20.955 1.00 3.11 N ATOM 374 CD2 HIS A 29 -1.038 25.038 -22.552 1.00 43.15 C ATOM 375 CE1 HIS A 29 -0.053 26.933 -22.056 1.00 63.22 C ATOM 376 NE2 HIS A 29 -0.296 26.086 -23.040 1.00 71.11 N ATOM 0 H HIS A 29 -3.897 23.578 -18.544 1.00 40.54 H new ATOM 0 HA HIS A 29 -2.652 26.204 -19.127 1.00 35.34 H new ATOM 0 HB2 HIS A 29 -1.264 24.101 -19.466 1.00 53.21 H new ATOM 0 HB3 HIS A 29 -2.425 23.600 -20.679 1.00 53.21 H new ATOM 0 HD2 HIS A 29 -1.392 24.187 -23.115 1.00 43.15 H new ATOM 0 HE1 HIS A 29 0.507 27.853 -22.138 1.00 63.22 H new ATOM 0 HE2 HIS A 29 0.016 26.193 -24.005 1.00 71.11 H new ATOM 384 N CYS A 30 -4.583 26.848 -20.524 1.00 21.21 N ATOM 385 CA CYS A 30 -5.659 27.278 -21.408 1.00 12.41 C ATOM 386 C CYS A 30 -5.122 28.166 -22.527 1.00 63.42 C ATOM 387 O CYS A 30 -5.276 29.387 -22.514 1.00 32.14 O ATOM 388 CB CYS A 30 -6.729 28.032 -20.614 1.00 63.44 C ATOM 389 SG CYS A 30 -8.153 27.006 -20.127 1.00 20.22 S ATOM 0 H CYS A 30 -4.156 27.600 -19.983 1.00 21.21 H new ATOM 0 HA CYS A 30 -6.105 26.389 -21.855 1.00 12.41 H new ATOM 0 HB2 CYS A 30 -6.273 28.451 -19.717 1.00 63.44 H new ATOM 0 HB3 CYS A 30 -7.086 28.871 -21.212 1.00 63.44 H new ATOM 394 N PRO A 31 -4.475 27.538 -23.521 1.00 20.14 N ATOM 395 CA PRO A 31 -3.902 28.250 -24.667 1.00 12.34 C ATOM 396 C PRO A 31 -4.974 28.818 -25.591 1.00 61.21 C ATOM 397 O PRO A 31 -6.155 28.842 -25.246 1.00 41.12 O ATOM 398 CB PRO A 31 -3.092 27.170 -25.387 1.00 70.31 C ATOM 399 CG PRO A 31 -3.746 25.887 -25.003 1.00 43.24 C ATOM 400 CD PRO A 31 -4.254 26.084 -23.602 1.00 4.41 C ATOM 0 HA PRO A 31 -3.309 29.111 -24.357 1.00 12.34 H new ATOM 0 HB2 PRO A 31 -3.110 27.316 -26.467 1.00 70.31 H new ATOM 0 HB3 PRO A 31 -2.046 27.189 -25.080 1.00 70.31 H new ATOM 0 HG2 PRO A 31 -4.562 25.646 -25.684 1.00 43.24 H new ATOM 0 HG3 PRO A 31 -3.038 25.059 -25.049 1.00 43.24 H new ATOM 0 HD2 PRO A 31 -5.174 25.527 -23.426 1.00 4.41 H new ATOM 0 HD3 PRO A 31 -3.530 25.746 -22.861 1.00 4.41 H new ATOM 408 N ALA A 32 -4.554 29.273 -26.767 1.00 21.10 N ATOM 409 CA ALA A 32 -5.479 29.838 -27.742 1.00 24.21 C ATOM 410 C ALA A 32 -5.127 29.389 -29.156 1.00 72.32 C ATOM 411 O ALA A 32 -3.976 29.484 -29.580 1.00 72.41 O ATOM 412 CB ALA A 32 -5.477 31.357 -27.653 1.00 21.44 C ATOM 0 H ALA A 32 -3.579 29.261 -27.068 1.00 21.10 H new ATOM 0 HA ALA A 32 -6.480 29.473 -27.511 1.00 24.21 H new ATOM 0 HB1 ALA A 32 -6.172 31.765 -28.387 1.00 21.44 H new ATOM 0 HB2 ALA A 32 -5.784 31.663 -26.653 1.00 21.44 H new ATOM 0 HB3 ALA A 32 -4.474 31.732 -27.856 1.00 21.44 H new ATOM 418 N GLY A 33 -6.127 28.898 -29.882 1.00 53.24 N ATOM 419 CA GLY A 33 -5.903 28.441 -31.241 1.00 64.12 C ATOM 420 C GLY A 33 -5.633 29.583 -32.200 1.00 42.33 C ATOM 421 O GLY A 33 -4.858 30.491 -31.895 1.00 74.43 O ATOM 0 H GLY A 33 -7.088 28.809 -29.553 1.00 53.24 H new ATOM 0 HA2 GLY A 33 -5.059 27.752 -31.255 1.00 64.12 H new ATOM 0 HA3 GLY A 33 -6.775 27.883 -31.582 1.00 64.12 H new ATOM 425 N LYS A 34 -6.271 29.540 -33.365 1.00 34.44 N ATOM 426 CA LYS A 34 -6.097 30.578 -34.373 1.00 1.20 C ATOM 427 C LYS A 34 -6.964 31.793 -34.058 1.00 42.23 C ATOM 428 O LYS A 34 -8.166 31.666 -33.825 1.00 62.22 O ATOM 429 CB LYS A 34 -6.446 30.035 -35.760 1.00 72.33 C ATOM 430 CG LYS A 34 -5.246 29.904 -36.682 1.00 53.22 C ATOM 431 CD LYS A 34 -4.993 28.456 -37.066 1.00 24.03 C ATOM 432 CE LYS A 34 -3.630 28.283 -37.720 1.00 32.04 C ATOM 433 NZ LYS A 34 -3.553 27.027 -38.516 1.00 4.01 N ATOM 0 H LYS A 34 -6.914 28.796 -33.634 1.00 34.44 H new ATOM 0 HA LYS A 34 -5.052 30.887 -34.363 1.00 1.20 H new ATOM 0 HB2 LYS A 34 -6.918 29.058 -35.650 1.00 72.33 H new ATOM 0 HB3 LYS A 34 -7.180 30.693 -36.224 1.00 72.33 H new ATOM 0 HG2 LYS A 34 -5.411 30.496 -37.582 1.00 53.22 H new ATOM 0 HG3 LYS A 34 -4.362 30.311 -36.190 1.00 53.22 H new ATOM 0 HD2 LYS A 34 -5.054 27.827 -36.178 1.00 24.03 H new ATOM 0 HD3 LYS A 34 -5.772 28.118 -37.750 1.00 24.03 H new ATOM 0 HE2 LYS A 34 -3.427 29.136 -38.367 1.00 32.04 H new ATOM 0 HE3 LYS A 34 -2.857 28.274 -36.952 1.00 32.04 H new ATOM 0 HZ1 LYS A 34 -2.609 26.945 -38.945 1.00 4.01 H new ATOM 0 HZ2 LYS A 34 -3.722 26.211 -37.894 1.00 4.01 H new ATOM 0 HZ3 LYS A 34 -4.274 27.046 -39.265 1.00 4.01 H new ATOM 447 N TRP A 35 -6.347 32.969 -34.055 1.00 2.12 N ATOM 448 CA TRP A 35 -7.064 34.207 -33.770 1.00 45.22 C ATOM 449 C TRP A 35 -7.910 34.069 -32.510 1.00 22.25 C ATOM 450 O TRP A 35 -9.005 34.625 -32.421 1.00 74.21 O ATOM 451 CB TRP A 35 -7.951 34.591 -34.955 1.00 61.15 C ATOM 452 CG TRP A 35 -8.514 35.976 -34.852 1.00 42.11 C ATOM 453 CD1 TRP A 35 -9.831 36.331 -34.905 1.00 14.43 C ATOM 454 CD2 TRP A 35 -7.775 37.191 -34.681 1.00 32.45 C ATOM 455 NE1 TRP A 35 -9.956 37.694 -34.776 1.00 74.22 N ATOM 456 CE2 TRP A 35 -8.710 38.244 -34.636 1.00 63.24 C ATOM 457 CE3 TRP A 35 -6.416 37.491 -34.558 1.00 20.23 C ATOM 458 CZ2 TRP A 35 -8.326 39.573 -34.476 1.00 71.41 C ATOM 459 CZ3 TRP A 35 -6.037 38.810 -34.399 1.00 41.20 C ATOM 460 CH2 TRP A 35 -6.989 39.838 -34.359 1.00 22.35 C ATOM 0 H TRP A 35 -5.353 33.092 -34.246 1.00 2.12 H new ATOM 0 HA TRP A 35 -6.328 34.994 -33.606 1.00 45.22 H new ATOM 0 HB2 TRP A 35 -7.371 34.510 -35.875 1.00 61.15 H new ATOM 0 HB3 TRP A 35 -8.772 33.878 -35.031 1.00 61.15 H new ATOM 0 HD1 TRP A 35 -10.654 35.643 -35.030 1.00 14.43 H new ATOM 0 HE1 TRP A 35 -10.835 38.212 -34.783 1.00 74.22 H new ATOM 0 HE3 TRP A 35 -5.675 36.706 -34.587 1.00 20.23 H new ATOM 0 HZ2 TRP A 35 -9.058 40.367 -34.445 1.00 71.41 H new ATOM 0 HZ3 TRP A 35 -4.989 39.053 -34.304 1.00 41.20 H new ATOM 0 HH2 TRP A 35 -6.661 40.859 -34.233 1.00 22.35 H new ATOM 471 N LEU A 36 -7.396 33.325 -31.536 1.00 40.11 N ATOM 472 CA LEU A 36 -8.105 33.114 -30.279 1.00 12.12 C ATOM 473 C LEU A 36 -9.545 32.680 -30.532 1.00 55.43 C ATOM 474 O LEU A 36 -10.482 33.477 -30.458 1.00 23.41 O ATOM 475 CB LEU A 36 -8.086 34.392 -29.439 1.00 2.32 C ATOM 476 CG LEU A 36 -6.846 34.605 -28.569 1.00 51.23 C ATOM 477 CD1 LEU A 36 -5.669 35.058 -29.419 1.00 71.55 C ATOM 478 CD2 LEU A 36 -7.133 35.618 -27.470 1.00 50.14 C ATOM 0 H LEU A 36 -6.491 32.858 -31.593 1.00 40.11 H new ATOM 0 HA LEU A 36 -7.596 32.320 -29.733 1.00 12.12 H new ATOM 0 HB2 LEU A 36 -8.186 35.245 -30.110 1.00 2.32 H new ATOM 0 HB3 LEU A 36 -8.963 34.391 -28.792 1.00 2.32 H new ATOM 0 HG LEU A 36 -6.586 33.655 -28.102 1.00 51.23 H new ATOM 0 HD11 LEU A 36 -4.796 35.204 -28.783 1.00 71.55 H new ATOM 0 HD12 LEU A 36 -5.448 34.299 -30.169 1.00 71.55 H new ATOM 0 HD13 LEU A 36 -5.918 35.996 -29.915 1.00 71.55 H new ATOM 0 HD21 LEU A 36 -6.240 35.757 -26.861 1.00 50.14 H new ATOM 0 HD22 LEU A 36 -7.418 36.570 -27.918 1.00 50.14 H new ATOM 0 HD23 LEU A 36 -7.947 35.254 -26.843 1.00 50.14 H new ATOM 490 N PRO A 37 -9.729 31.387 -30.837 1.00 15.20 N ATOM 491 CA PRO A 37 -11.053 30.818 -31.105 1.00 34.44 C ATOM 492 C PRO A 37 -11.918 30.746 -29.851 1.00 11.43 C ATOM 493 O PRO A 37 -11.462 30.313 -28.794 1.00 23.41 O ATOM 494 CB PRO A 37 -10.737 29.410 -31.617 1.00 10.23 C ATOM 495 CG PRO A 37 -9.410 29.081 -31.025 1.00 11.12 C ATOM 496 CD PRO A 37 -8.659 30.381 -30.943 1.00 52.41 C ATOM 0 HA PRO A 37 -11.622 31.425 -31.809 1.00 34.44 H new ATOM 0 HB2 PRO A 37 -11.498 28.695 -31.305 1.00 10.23 H new ATOM 0 HB3 PRO A 37 -10.702 29.383 -32.706 1.00 10.23 H new ATOM 0 HG2 PRO A 37 -9.523 28.633 -30.038 1.00 11.12 H new ATOM 0 HG3 PRO A 37 -8.875 28.360 -31.643 1.00 11.12 H new ATOM 0 HD2 PRO A 37 -7.995 30.408 -30.079 1.00 52.41 H new ATOM 0 HD3 PRO A 37 -8.040 30.544 -31.825 1.00 52.41 H new ATOM 504 N GLY A 38 -13.171 31.175 -29.976 1.00 4.22 N ATOM 505 CA GLY A 38 -14.079 31.151 -28.845 1.00 13.15 C ATOM 506 C GLY A 38 -14.117 29.799 -28.159 1.00 45.44 C ATOM 507 O GLY A 38 -14.276 29.717 -26.941 1.00 34.21 O ATOM 0 H GLY A 38 -13.573 31.538 -30.840 1.00 4.22 H new ATOM 0 HA2 GLY A 38 -13.777 31.912 -28.125 1.00 13.15 H new ATOM 0 HA3 GLY A 38 -15.082 31.412 -29.183 1.00 13.15 H new ATOM 511 N LEU A 39 -13.970 28.737 -28.943 1.00 34.30 N ATOM 512 CA LEU A 39 -13.990 27.381 -28.405 1.00 24.12 C ATOM 513 C LEU A 39 -12.640 27.019 -27.793 1.00 60.44 C ATOM 514 O LEU A 39 -12.007 26.042 -28.195 1.00 21.22 O ATOM 515 CB LEU A 39 -14.350 26.380 -29.504 1.00 23.10 C ATOM 516 CG LEU A 39 -15.064 25.108 -29.046 1.00 20.13 C ATOM 517 CD1 LEU A 39 -16.567 25.331 -28.987 1.00 51.52 C ATOM 518 CD2 LEU A 39 -14.731 23.947 -29.971 1.00 32.51 C ATOM 0 H LEU A 39 -13.836 28.788 -29.953 1.00 34.30 H new ATOM 0 HA LEU A 39 -14.747 27.338 -27.622 1.00 24.12 H new ATOM 0 HB2 LEU A 39 -14.982 26.885 -30.234 1.00 23.10 H new ATOM 0 HB3 LEU A 39 -13.434 26.093 -30.020 1.00 23.10 H new ATOM 0 HG LEU A 39 -14.715 24.859 -28.044 1.00 20.13 H new ATOM 0 HD11 LEU A 39 -17.058 24.415 -28.659 1.00 51.52 H new ATOM 0 HD12 LEU A 39 -16.788 26.133 -28.283 1.00 51.52 H new ATOM 0 HD13 LEU A 39 -16.933 25.605 -29.976 1.00 51.52 H new ATOM 0 HD21 LEU A 39 -15.248 23.050 -29.630 1.00 32.51 H new ATOM 0 HD22 LEU A 39 -15.051 24.186 -30.985 1.00 32.51 H new ATOM 0 HD23 LEU A 39 -13.655 23.771 -29.962 1.00 32.51 H new ATOM 530 N PHE A 40 -12.206 27.811 -26.819 1.00 30.34 N ATOM 531 CA PHE A 40 -10.932 27.573 -26.150 1.00 61.13 C ATOM 532 C PHE A 40 -11.067 26.479 -25.095 1.00 13.54 C ATOM 533 O PHE A 40 -12.025 26.464 -24.321 1.00 4.23 O ATOM 534 CB PHE A 40 -10.423 28.862 -25.503 1.00 1.41 C ATOM 535 CG PHE A 40 -11.350 29.415 -24.458 1.00 24.21 C ATOM 536 CD1 PHE A 40 -11.261 28.993 -23.141 1.00 62.42 C ATOM 537 CD2 PHE A 40 -12.310 30.356 -24.792 1.00 61.14 C ATOM 538 CE1 PHE A 40 -12.112 29.499 -22.177 1.00 2.20 C ATOM 539 CE2 PHE A 40 -13.163 30.866 -23.832 1.00 53.35 C ATOM 540 CZ PHE A 40 -13.065 30.437 -22.523 1.00 61.55 C ATOM 0 H PHE A 40 -12.718 28.624 -26.475 1.00 30.34 H new ATOM 0 HA PHE A 40 -10.213 27.243 -26.900 1.00 61.13 H new ATOM 0 HB2 PHE A 40 -9.450 28.672 -25.050 1.00 1.41 H new ATOM 0 HB3 PHE A 40 -10.273 29.613 -26.278 1.00 1.41 H new ATOM 0 HD1 PHE A 40 -10.518 28.260 -22.865 1.00 62.42 H new ATOM 0 HD2 PHE A 40 -12.393 30.695 -25.814 1.00 61.14 H new ATOM 0 HE1 PHE A 40 -12.032 29.161 -21.154 1.00 2.20 H new ATOM 0 HE2 PHE A 40 -13.906 31.600 -24.105 1.00 53.35 H new ATOM 0 HZ PHE A 40 -13.732 30.834 -21.772 1.00 61.55 H new ATOM 550 N ARG A 41 -10.102 25.566 -25.070 1.00 53.04 N ATOM 551 CA ARG A 41 -10.114 24.468 -24.112 1.00 21.33 C ATOM 552 C ARG A 41 -8.918 24.557 -23.168 1.00 61.23 C ATOM 553 O ARG A 41 -8.103 25.475 -23.267 1.00 22.43 O ATOM 554 CB ARG A 41 -10.101 23.124 -24.843 1.00 52.11 C ATOM 555 CG ARG A 41 -9.257 23.127 -26.107 1.00 72.31 C ATOM 556 CD ARG A 41 -10.098 23.425 -27.338 1.00 55.51 C ATOM 557 NE ARG A 41 -9.515 24.485 -28.156 1.00 2.41 N ATOM 558 CZ ARG A 41 -8.502 24.294 -28.994 1.00 20.32 C ATOM 559 NH1 ARG A 41 -7.964 23.089 -29.124 1.00 2.00 N ATOM 560 NH2 ARG A 41 -8.026 25.308 -29.704 1.00 42.40 N ATOM 0 H ARG A 41 -9.302 25.565 -25.703 1.00 53.04 H new ATOM 0 HA ARG A 41 -11.028 24.544 -23.522 1.00 21.33 H new ATOM 0 HB2 ARG A 41 -9.725 22.356 -24.167 1.00 52.11 H new ATOM 0 HB3 ARG A 41 -11.124 22.850 -25.100 1.00 52.11 H new ATOM 0 HG2 ARG A 41 -8.467 23.872 -26.016 1.00 72.31 H new ATOM 0 HG3 ARG A 41 -8.770 22.159 -26.223 1.00 72.31 H new ATOM 0 HD2 ARG A 41 -10.198 22.519 -27.936 1.00 55.51 H new ATOM 0 HD3 ARG A 41 -11.102 23.716 -27.029 1.00 55.51 H new ATOM 0 HE ARG A 41 -9.907 25.424 -28.080 1.00 2.41 H new ATOM 0 HH11 ARG A 41 -8.328 22.307 -28.580 1.00 2.00 H new ATOM 0 HH12 ARG A 41 -7.186 22.944 -29.768 1.00 2.00 H new ATOM 0 HH21 ARG A 41 -8.438 26.236 -29.607 1.00 42.40 H new ATOM 0 HH22 ARG A 41 -7.248 25.160 -30.347 1.00 42.40 H new ATOM 574 N CYS A 42 -8.819 23.598 -22.254 1.00 34.41 N ATOM 575 CA CYS A 42 -7.725 23.567 -21.292 1.00 4.22 C ATOM 576 C CYS A 42 -7.051 22.198 -21.278 1.00 3.12 C ATOM 577 O CYS A 42 -7.608 21.214 -21.765 1.00 20.34 O ATOM 578 CB CYS A 42 -8.238 23.909 -19.892 1.00 15.21 C ATOM 579 SG CYS A 42 -7.474 25.392 -19.161 1.00 4.12 S ATOM 0 H CYS A 42 -9.485 22.831 -22.160 1.00 34.41 H new ATOM 0 HA CYS A 42 -6.989 24.312 -21.594 1.00 4.22 H new ATOM 0 HB2 CYS A 42 -9.317 24.055 -19.938 1.00 15.21 H new ATOM 0 HB3 CYS A 42 -8.059 23.059 -19.233 1.00 15.21 H new ATOM 584 N THR A 43 -5.847 22.143 -20.716 1.00 31.32 N ATOM 585 CA THR A 43 -5.096 20.896 -20.639 1.00 13.05 C ATOM 586 C THR A 43 -4.231 20.852 -19.384 1.00 41.24 C ATOM 587 O THR A 43 -3.697 21.873 -18.950 1.00 42.21 O ATOM 588 CB THR A 43 -4.198 20.704 -21.875 1.00 73.51 C ATOM 589 OG1 THR A 43 -3.354 21.847 -22.050 1.00 73.05 O ATOM 590 CG2 THR A 43 -5.038 20.490 -23.126 1.00 22.04 C ATOM 0 H THR A 43 -5.371 22.948 -20.308 1.00 31.32 H new ATOM 0 HA THR A 43 -5.827 20.088 -20.602 1.00 13.05 H new ATOM 0 HB THR A 43 -3.581 19.820 -21.715 1.00 73.51 H new ATOM 0 HG1 THR A 43 -2.785 21.716 -22.837 1.00 73.05 H new ATOM 0 HG21 THR A 43 -4.382 20.357 -23.986 1.00 22.04 H new ATOM 0 HG22 THR A 43 -5.657 19.602 -23.001 1.00 22.04 H new ATOM 0 HG23 THR A 43 -5.677 21.358 -23.288 1.00 22.04 H new ATOM 598 N CYS A 44 -4.095 19.664 -18.806 1.00 73.50 N ATOM 599 CA CYS A 44 -3.294 19.486 -17.601 1.00 71.21 C ATOM 600 C CYS A 44 -1.808 19.412 -17.942 1.00 35.13 C ATOM 601 O CYS A 44 -1.401 18.656 -18.824 1.00 12.34 O ATOM 602 CB CYS A 44 -3.723 18.217 -16.861 1.00 44.10 C ATOM 603 SG CYS A 44 -3.476 18.289 -15.058 1.00 3.14 S ATOM 0 H CYS A 44 -4.530 18.809 -19.153 1.00 73.50 H new ATOM 0 HA CYS A 44 -3.458 20.348 -16.955 1.00 71.21 H new ATOM 0 HB2 CYS A 44 -4.777 18.029 -17.065 1.00 44.10 H new ATOM 0 HB3 CYS A 44 -3.165 17.370 -17.260 1.00 44.10 H new ATOM 608 N GLN A 45 -1.005 20.201 -17.236 1.00 53.40 N ATOM 609 CA GLN A 45 0.435 20.226 -17.464 1.00 73.51 C ATOM 610 C GLN A 45 1.192 20.355 -16.147 1.00 24.52 C ATOM 611 O GLN A 45 0.620 20.729 -15.123 1.00 72.04 O ATOM 612 CB GLN A 45 0.806 21.381 -18.395 1.00 13.31 C ATOM 613 CG GLN A 45 0.404 21.150 -19.842 1.00 75.15 C ATOM 614 CD GLN A 45 0.878 19.811 -20.373 1.00 42.52 C ATOM 615 OE1 GLN A 45 1.931 19.311 -19.976 1.00 51.21 O ATOM 616 NE2 GLN A 45 0.102 19.223 -21.276 1.00 0.40 N ATOM 0 H GLN A 45 -1.327 20.831 -16.501 1.00 53.40 H new ATOM 0 HA GLN A 45 0.719 19.285 -17.935 1.00 73.51 H new ATOM 0 HB2 GLN A 45 0.330 22.293 -18.036 1.00 13.31 H new ATOM 0 HB3 GLN A 45 1.883 21.543 -18.347 1.00 13.31 H new ATOM 0 HG2 GLN A 45 -0.681 21.207 -19.927 1.00 75.15 H new ATOM 0 HG3 GLN A 45 0.814 21.948 -20.461 1.00 75.15 H new ATOM 0 HE21 GLN A 45 -0.762 19.673 -21.576 1.00 0.40 H new ATOM 0 HE22 GLN A 45 0.370 18.321 -21.669 1.00 0.40 H new ATOM 625 N VAL A 46 2.484 20.042 -16.180 1.00 31.45 N ATOM 626 CA VAL A 46 3.321 20.123 -14.988 1.00 53.24 C ATOM 627 C VAL A 46 3.817 21.547 -14.762 1.00 64.32 C ATOM 628 O VAL A 46 4.003 22.310 -15.711 1.00 15.25 O ATOM 629 CB VAL A 46 4.533 19.178 -15.088 1.00 52.01 C ATOM 630 CG1 VAL A 46 5.305 19.433 -16.374 1.00 11.44 C ATOM 631 CG2 VAL A 46 5.435 19.339 -13.874 1.00 12.02 C ATOM 0 H VAL A 46 2.974 19.730 -17.019 1.00 31.45 H new ATOM 0 HA VAL A 46 2.702 19.819 -14.144 1.00 53.24 H new ATOM 0 HB VAL A 46 4.170 18.150 -15.109 1.00 52.01 H new ATOM 0 HG11 VAL A 46 6.158 18.756 -16.427 1.00 11.44 H new ATOM 0 HG12 VAL A 46 4.652 19.262 -17.230 1.00 11.44 H new ATOM 0 HG13 VAL A 46 5.659 20.464 -16.388 1.00 11.44 H new ATOM 0 HG21 VAL A 46 6.286 18.664 -13.961 1.00 12.02 H new ATOM 0 HG22 VAL A 46 5.792 20.368 -13.820 1.00 12.02 H new ATOM 0 HG23 VAL A 46 4.874 19.101 -12.970 1.00 12.02 H new ATOM 641 N THR A 47 4.033 21.899 -13.498 1.00 74.23 N ATOM 642 CA THR A 47 4.507 23.231 -13.146 1.00 64.13 C ATOM 643 C THR A 47 5.423 23.184 -11.928 1.00 52.32 C ATOM 644 O THR A 47 5.317 22.284 -11.096 1.00 2.31 O ATOM 645 CB THR A 47 3.335 24.187 -12.857 1.00 11.00 C ATOM 646 OG1 THR A 47 2.099 23.465 -12.872 1.00 74.34 O ATOM 647 CG2 THR A 47 3.286 25.309 -13.883 1.00 75.12 C ATOM 0 H THR A 47 3.887 21.279 -12.701 1.00 74.23 H new ATOM 0 HA THR A 47 5.066 23.604 -14.004 1.00 64.13 H new ATOM 0 HB THR A 47 3.487 24.625 -11.871 1.00 11.00 H new ATOM 0 HG1 THR A 47 1.800 23.348 -13.798 1.00 74.34 H new ATOM 0 HG21 THR A 47 2.450 25.971 -13.658 1.00 75.12 H new ATOM 0 HG22 THR A 47 4.217 25.875 -13.848 1.00 75.12 H new ATOM 0 HG23 THR A 47 3.156 24.886 -14.879 1.00 75.12 H new ATOM 655 N GLU A 48 6.320 24.160 -11.830 1.00 42.23 N ATOM 656 CA GLU A 48 7.254 24.229 -10.713 1.00 20.05 C ATOM 657 C GLU A 48 7.006 25.478 -9.872 1.00 51.43 C ATOM 658 O GLU A 48 7.390 25.540 -8.704 1.00 41.55 O ATOM 659 CB GLU A 48 8.696 24.222 -11.223 1.00 45.50 C ATOM 660 CG GLU A 48 9.731 24.423 -10.128 1.00 54.40 C ATOM 661 CD GLU A 48 10.962 23.560 -10.323 1.00 33.12 C ATOM 662 OE1 GLU A 48 10.803 22.346 -10.569 1.00 50.35 O ATOM 663 OE2 GLU A 48 12.084 24.099 -10.229 1.00 25.15 O ATOM 0 H GLU A 48 6.419 24.913 -12.510 1.00 42.23 H new ATOM 0 HA GLU A 48 7.094 23.352 -10.085 1.00 20.05 H new ATOM 0 HB2 GLU A 48 8.890 23.274 -11.725 1.00 45.50 H new ATOM 0 HB3 GLU A 48 8.812 25.008 -11.969 1.00 45.50 H new ATOM 0 HG2 GLU A 48 10.028 25.472 -10.102 1.00 54.40 H new ATOM 0 HG3 GLU A 48 9.281 24.195 -9.162 1.00 54.40 H new ATOM 670 N SER A 49 6.362 26.472 -10.476 1.00 35.11 N ATOM 671 CA SER A 49 6.066 27.722 -9.786 1.00 35.12 C ATOM 672 C SER A 49 5.203 27.471 -8.553 1.00 34.31 C ATOM 673 O SER A 49 4.941 26.324 -8.188 1.00 3.43 O ATOM 674 CB SER A 49 5.356 28.694 -10.730 1.00 14.54 C ATOM 675 OG SER A 49 3.955 28.479 -10.725 1.00 61.42 O ATOM 0 H SER A 49 6.035 26.436 -11.442 1.00 35.11 H new ATOM 0 HA SER A 49 7.009 28.163 -9.464 1.00 35.12 H new ATOM 0 HB2 SER A 49 5.571 29.720 -10.430 1.00 14.54 H new ATOM 0 HB3 SER A 49 5.742 28.571 -11.742 1.00 14.54 H new ATOM 0 HG SER A 49 3.524 29.114 -11.335 1.00 61.42 H new ATOM 681 N ASP A 50 4.763 28.551 -7.916 1.00 64.42 N ATOM 682 CA ASP A 50 3.929 28.449 -6.725 1.00 12.14 C ATOM 683 C ASP A 50 2.452 28.580 -7.083 1.00 32.51 C ATOM 684 O ASP A 50 1.583 28.531 -6.211 1.00 45.34 O ATOM 685 CB ASP A 50 4.317 29.526 -5.710 1.00 44.05 C ATOM 686 CG ASP A 50 5.656 29.248 -5.055 1.00 50.22 C ATOM 687 OD1 ASP A 50 5.692 28.451 -4.095 1.00 12.34 O ATOM 688 OD2 ASP A 50 6.668 29.828 -5.502 1.00 53.34 O ATOM 0 H ASP A 50 4.970 29.507 -8.205 1.00 64.42 H new ATOM 0 HA ASP A 50 4.092 27.467 -6.281 1.00 12.14 H new ATOM 0 HB2 ASP A 50 4.354 30.495 -6.208 1.00 44.05 H new ATOM 0 HB3 ASP A 50 3.547 29.592 -4.942 1.00 44.05 H new ATOM 693 N LYS A 51 2.173 28.746 -8.371 1.00 43.24 N ATOM 694 CA LYS A 51 0.802 28.884 -8.847 1.00 32.32 C ATOM 695 C LYS A 51 0.244 27.537 -9.297 1.00 44.21 C ATOM 696 O LYS A 51 -0.703 27.477 -10.080 1.00 75.14 O ATOM 697 CB LYS A 51 0.739 29.886 -10.002 1.00 34.23 C ATOM 698 CG LYS A 51 -0.215 31.042 -9.752 1.00 64.24 C ATOM 699 CD LYS A 51 -0.439 31.861 -11.012 1.00 51.03 C ATOM 700 CE LYS A 51 0.702 32.838 -11.253 1.00 33.13 C ATOM 701 NZ LYS A 51 0.219 34.125 -11.825 1.00 74.23 N ATOM 0 H LYS A 51 2.880 28.788 -9.105 1.00 43.24 H new ATOM 0 HA LYS A 51 0.193 29.252 -8.022 1.00 32.32 H new ATOM 0 HB2 LYS A 51 1.738 30.283 -10.183 1.00 34.23 H new ATOM 0 HB3 LYS A 51 0.434 29.364 -10.909 1.00 34.23 H new ATOM 0 HG2 LYS A 51 -1.169 30.657 -9.393 1.00 64.24 H new ATOM 0 HG3 LYS A 51 0.186 31.683 -8.967 1.00 64.24 H new ATOM 0 HD2 LYS A 51 -0.535 31.194 -11.869 1.00 51.03 H new ATOM 0 HD3 LYS A 51 -1.377 32.409 -10.929 1.00 51.03 H new ATOM 0 HE2 LYS A 51 1.220 33.030 -10.313 1.00 33.13 H new ATOM 0 HE3 LYS A 51 1.428 32.389 -11.931 1.00 33.13 H new ATOM 0 HZ1 LYS A 51 1.026 34.763 -11.974 1.00 74.23 H new ATOM 0 HZ2 LYS A 51 -0.253 33.945 -12.734 1.00 74.23 H new ATOM 0 HZ3 LYS A 51 -0.454 34.567 -11.167 1.00 74.23 H new ATOM 715 N VAL A 52 0.838 26.459 -8.796 1.00 21.50 N ATOM 716 CA VAL A 52 0.399 25.113 -9.145 1.00 30.32 C ATOM 717 C VAL A 52 -0.917 24.769 -8.457 1.00 74.41 C ATOM 718 O VAL A 52 -1.551 25.625 -7.842 1.00 44.52 O ATOM 719 CB VAL A 52 1.456 24.060 -8.761 1.00 43.33 C ATOM 720 CG1 VAL A 52 2.803 24.407 -9.377 1.00 42.40 C ATOM 721 CG2 VAL A 52 1.567 23.943 -7.249 1.00 15.23 C ATOM 0 H VAL A 52 1.624 26.491 -8.147 1.00 21.50 H new ATOM 0 HA VAL A 52 0.257 25.097 -10.226 1.00 30.32 H new ATOM 0 HB VAL A 52 1.141 23.094 -9.155 1.00 43.33 H new ATOM 0 HG11 VAL A 52 3.537 23.652 -9.095 1.00 42.40 H new ATOM 0 HG12 VAL A 52 2.710 24.435 -10.463 1.00 42.40 H new ATOM 0 HG13 VAL A 52 3.128 25.382 -9.015 1.00 42.40 H new ATOM 0 HG21 VAL A 52 2.318 23.195 -6.996 1.00 15.23 H new ATOM 0 HG22 VAL A 52 1.859 24.906 -6.830 1.00 15.23 H new ATOM 0 HG23 VAL A 52 0.604 23.644 -6.835 1.00 15.23 H new ATOM 731 N ASN A 53 -1.323 23.508 -8.565 1.00 73.44 N ATOM 732 CA ASN A 53 -2.565 23.049 -7.954 1.00 14.33 C ATOM 733 C ASN A 53 -2.631 23.457 -6.485 1.00 12.10 C ATOM 734 O ASN A 53 -1.608 23.733 -5.859 1.00 4.00 O ATOM 735 CB ASN A 53 -2.689 21.529 -8.079 1.00 13.44 C ATOM 736 CG ASN A 53 -4.132 21.063 -8.049 1.00 62.43 C ATOM 737 OD1 ASN A 53 -5.042 21.841 -7.766 1.00 53.43 O ATOM 738 ND2 ASN A 53 -4.346 19.785 -8.342 1.00 52.23 N ATOM 0 H ASN A 53 -0.810 22.786 -9.070 1.00 73.44 H new ATOM 0 HA ASN A 53 -3.395 23.518 -8.481 1.00 14.33 H new ATOM 0 HB2 ASN A 53 -2.224 21.204 -9.010 1.00 13.44 H new ATOM 0 HB3 ASN A 53 -2.140 21.054 -7.266 1.00 13.44 H new ATOM 0 HD21 ASN A 53 -5.296 19.413 -8.338 1.00 52.23 H new ATOM 0 HD22 ASN A 53 -3.561 19.176 -8.571 1.00 52.23 H new ATOM 745 N LYS A 54 -3.843 23.492 -5.940 1.00 44.53 N ATOM 746 CA LYS A 54 -4.044 23.864 -4.545 1.00 11.31 C ATOM 747 C LYS A 54 -4.363 22.638 -3.696 1.00 3.04 C ATOM 748 O LYS A 54 -4.575 22.745 -2.487 1.00 54.24 O ATOM 749 CB LYS A 54 -5.176 24.888 -4.427 1.00 23.24 C ATOM 750 CG LYS A 54 -6.492 24.409 -5.014 1.00 13.33 C ATOM 751 CD LYS A 54 -7.270 23.561 -4.022 1.00 23.25 C ATOM 752 CE LYS A 54 -7.620 22.201 -4.606 1.00 30.25 C ATOM 753 NZ LYS A 54 -8.890 21.665 -4.041 1.00 42.32 N ATOM 0 H LYS A 54 -4.701 23.267 -6.444 1.00 44.53 H new ATOM 0 HA LYS A 54 -3.120 24.309 -4.176 1.00 11.31 H new ATOM 0 HB2 LYS A 54 -5.325 25.133 -3.375 1.00 23.24 H new ATOM 0 HB3 LYS A 54 -4.877 25.808 -4.930 1.00 23.24 H new ATOM 0 HG2 LYS A 54 -7.094 25.268 -5.310 1.00 13.33 H new ATOM 0 HG3 LYS A 54 -6.299 23.829 -5.917 1.00 13.33 H new ATOM 0 HD2 LYS A 54 -6.681 23.428 -3.115 1.00 23.25 H new ATOM 0 HD3 LYS A 54 -8.184 24.081 -3.735 1.00 23.25 H new ATOM 0 HE2 LYS A 54 -7.711 22.283 -5.689 1.00 30.25 H new ATOM 0 HE3 LYS A 54 -6.809 21.500 -4.406 1.00 30.25 H new ATOM 0 HZ1 LYS A 54 -9.094 20.737 -4.464 1.00 42.32 H new ATOM 0 HZ2 LYS A 54 -8.795 21.562 -3.010 1.00 42.32 H new ATOM 0 HZ3 LYS A 54 -9.669 22.321 -4.254 1.00 42.32 H new ATOM 767 N CYS A 55 -4.393 21.473 -4.334 1.00 43.23 N ATOM 768 CA CYS A 55 -4.684 20.226 -3.638 1.00 30.01 C ATOM 769 C CYS A 55 -3.504 19.799 -2.769 1.00 51.53 C ATOM 770 O CYS A 55 -2.348 20.114 -3.052 1.00 24.15 O ATOM 771 CB CYS A 55 -5.017 19.122 -4.643 1.00 64.23 C ATOM 772 SG CYS A 55 -6.757 18.585 -4.609 1.00 20.50 S ATOM 0 H CYS A 55 -4.219 21.367 -5.333 1.00 43.23 H new ATOM 0 HA CYS A 55 -5.546 20.393 -2.992 1.00 30.01 H new ATOM 0 HB2 CYS A 55 -4.776 19.474 -5.646 1.00 64.23 H new ATOM 0 HB3 CYS A 55 -4.378 18.261 -4.445 1.00 64.23 H new ATOM 777 N PRO A 56 -3.801 19.066 -1.687 1.00 33.44 N ATOM 778 CA PRO A 56 -2.779 18.579 -0.755 1.00 12.30 C ATOM 779 C PRO A 56 -1.903 17.494 -1.371 1.00 3.12 C ATOM 780 O PRO A 56 -2.203 16.948 -2.433 1.00 11.23 O ATOM 781 CB PRO A 56 -3.599 18.010 0.405 1.00 32.14 C ATOM 782 CG PRO A 56 -4.911 17.646 -0.200 1.00 42.21 C ATOM 783 CD PRO A 56 -5.158 18.654 -1.289 1.00 21.42 C ATOM 0 HA PRO A 56 -2.088 19.368 -0.459 1.00 12.30 H new ATOM 0 HB2 PRO A 56 -3.111 17.140 0.845 1.00 32.14 H new ATOM 0 HB3 PRO A 56 -3.721 18.744 1.201 1.00 32.14 H new ATOM 0 HG2 PRO A 56 -4.888 16.634 -0.603 1.00 42.21 H new ATOM 0 HG3 PRO A 56 -5.706 17.674 0.545 1.00 42.21 H new ATOM 0 HD2 PRO A 56 -5.706 18.217 -2.124 1.00 21.42 H new ATOM 0 HD3 PRO A 56 -5.745 19.499 -0.929 1.00 21.42 H new ATOM 791 N PRO A 57 -0.793 17.172 -0.690 1.00 44.15 N ATOM 792 CA PRO A 57 0.150 16.148 -1.152 1.00 53.40 C ATOM 793 C PRO A 57 -0.432 14.742 -1.061 1.00 70.21 C ATOM 794 O PRO A 57 -1.620 14.568 -0.790 1.00 63.53 O ATOM 795 CB PRO A 57 1.335 16.300 -0.195 1.00 72.21 C ATOM 796 CG PRO A 57 0.751 16.893 1.040 1.00 34.24 C ATOM 797 CD PRO A 57 -0.372 17.782 0.582 1.00 10.01 C ATOM 0 HA PRO A 57 0.413 16.279 -2.202 1.00 53.40 H new ATOM 0 HB2 PRO A 57 1.803 15.338 0.011 1.00 72.21 H new ATOM 0 HB3 PRO A 57 2.105 16.945 -0.618 1.00 72.21 H new ATOM 0 HG2 PRO A 57 0.385 16.116 1.710 1.00 34.24 H new ATOM 0 HG3 PRO A 57 1.499 17.462 1.591 1.00 34.24 H new ATOM 0 HD2 PRO A 57 -1.187 17.805 1.306 1.00 10.01 H new ATOM 0 HD3 PRO A 57 -0.039 18.811 0.444 1.00 10.01 H new ATOM 805 N ALA A 58 0.413 13.741 -1.289 1.00 14.33 N ATOM 806 CA ALA A 58 -0.018 12.350 -1.230 1.00 23.12 C ATOM 807 C ALA A 58 0.920 11.522 -0.358 1.00 32.32 C ATOM 808 O ALA A 58 2.022 11.169 -0.777 1.00 12.41 O ATOM 809 CB ALA A 58 -0.096 11.762 -2.631 1.00 23.21 C ATOM 0 H ALA A 58 1.399 13.868 -1.516 1.00 14.33 H new ATOM 0 HA ALA A 58 -1.010 12.321 -0.780 1.00 23.12 H new ATOM 0 HB1 ALA A 58 -0.419 10.723 -2.572 1.00 23.21 H new ATOM 0 HB2 ALA A 58 -0.811 12.331 -3.225 1.00 23.21 H new ATOM 0 HB3 ALA A 58 0.886 11.810 -3.101 1.00 23.21 H new ATOM 815 N GLU A 59 0.475 11.215 0.857 1.00 53.32 N ATOM 816 CA GLU A 59 1.276 10.430 1.788 1.00 62.43 C ATOM 817 C GLU A 59 2.624 11.098 2.044 1.00 14.54 C ATOM 818 O GLU A 59 3.301 10.794 3.025 1.00 5.22 O ATOM 819 CB GLU A 59 1.492 9.016 1.243 1.00 53.23 C ATOM 820 CG GLU A 59 0.493 8.001 1.773 1.00 65.32 C ATOM 821 CD GLU A 59 0.997 6.575 1.661 1.00 31.32 C ATOM 822 OE1 GLU A 59 2.214 6.391 1.448 1.00 73.21 O ATOM 823 OE2 GLU A 59 0.175 5.643 1.787 1.00 51.23 O ATOM 0 H GLU A 59 -0.436 11.498 1.219 1.00 53.32 H new ATOM 0 HA GLU A 59 0.734 10.370 2.732 1.00 62.43 H new ATOM 0 HB2 GLU A 59 1.429 9.041 0.155 1.00 53.23 H new ATOM 0 HB3 GLU A 59 2.500 8.688 1.497 1.00 53.23 H new ATOM 0 HG2 GLU A 59 0.273 8.224 2.817 1.00 65.32 H new ATOM 0 HG3 GLU A 59 -0.443 8.096 1.223 1.00 65.32 H new TER 830 GLU A 59