USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 HE2:sc= -0.523 F(o=-3.1,f=-2.2) USER MOD Set 1.2: A 47 THR OG1 : rot -50:sc= -1.63 USER MOD Set 2.1: A 7 ASN : amide:sc= -2.88 K(o=-2.7,f=-3.6!) USER MOD Set 2.2: A 53 ASN : amide:sc= 0.229 K(o=-2.7,f=-4.7) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 82:sc= 0.155 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00806 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -5.6 K(o=-5.6,f=-10!) USER MOD Single : A 29 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.1) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.252 X(o=-0.25,f=-0.28) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 4 -4.876 6.522 0.311 1.00 4.12 N ATOM 37 CA VAL A 4 -5.381 7.875 0.515 1.00 22.51 C ATOM 38 C VAL A 4 -4.758 8.849 -0.478 1.00 3.43 C ATOM 39 O VAL A 4 -3.550 8.828 -0.710 1.00 2.34 O ATOM 40 CB VAL A 4 -5.101 8.368 1.947 1.00 12.20 C ATOM 41 CG1 VAL A 4 -5.794 9.699 2.198 1.00 31.21 C ATOM 42 CG2 VAL A 4 -5.543 7.327 2.965 1.00 43.43 C ATOM 0 HA VAL A 4 -6.459 7.839 0.356 1.00 22.51 H new ATOM 0 HB VAL A 4 -4.027 8.518 2.058 1.00 12.20 H new ATOM 0 HG11 VAL A 4 -5.585 10.032 3.215 1.00 31.21 H new ATOM 0 HG12 VAL A 4 -5.424 10.441 1.490 1.00 31.21 H new ATOM 0 HG13 VAL A 4 -6.870 9.579 2.069 1.00 31.21 H new ATOM 0 HG21 VAL A 4 -5.338 7.692 3.971 1.00 43.43 H new ATOM 0 HG22 VAL A 4 -6.612 7.143 2.857 1.00 43.43 H new ATOM 0 HG23 VAL A 4 -4.996 6.399 2.797 1.00 43.43 H new ATOM 52 N GLY A 5 -5.592 9.705 -1.062 1.00 24.23 N ATOM 53 CA GLY A 5 -5.104 10.677 -2.023 1.00 32.30 C ATOM 54 C GLY A 5 -6.221 11.291 -2.843 1.00 50.31 C ATOM 55 O GLY A 5 -7.048 10.579 -3.410 1.00 33.32 O ATOM 0 H GLY A 5 -6.596 9.742 -0.887 1.00 24.23 H new ATOM 0 HA2 GLY A 5 -4.567 11.466 -1.497 1.00 32.30 H new ATOM 0 HA3 GLY A 5 -4.389 10.196 -2.691 1.00 32.30 H new ATOM 59 N ASN A 6 -6.246 12.619 -2.905 1.00 60.32 N ATOM 60 CA ASN A 6 -7.272 13.329 -3.660 1.00 45.43 C ATOM 61 C ASN A 6 -6.851 13.506 -5.116 1.00 62.11 C ATOM 62 O ASN A 6 -7.657 13.338 -6.030 1.00 42.32 O ATOM 63 CB ASN A 6 -7.546 14.695 -3.028 1.00 5.33 C ATOM 64 CG ASN A 6 -8.515 14.610 -1.865 1.00 75.10 C ATOM 65 OD1 ASN A 6 -9.640 14.132 -2.014 1.00 52.03 O ATOM 66 ND2 ASN A 6 -8.083 15.074 -0.699 1.00 0.54 N ATOM 0 H ASN A 6 -5.568 13.224 -2.442 1.00 60.32 H new ATOM 0 HA ASN A 6 -8.185 12.734 -3.633 1.00 45.43 H new ATOM 0 HB2 ASN A 6 -6.607 15.128 -2.684 1.00 5.33 H new ATOM 0 HB3 ASN A 6 -7.949 15.368 -3.785 1.00 5.33 H new ATOM 0 HD21 ASN A 6 -8.691 15.043 0.119 1.00 0.54 H new ATOM 0 HD22 ASN A 6 -7.143 15.462 -0.621 1.00 0.54 H new ATOM 73 N ASN A 7 -5.582 13.845 -5.323 1.00 34.11 N ATOM 74 CA ASN A 7 -5.054 14.044 -6.668 1.00 10.25 C ATOM 75 C ASN A 7 -5.187 12.772 -7.498 1.00 61.44 C ATOM 76 O ASN A 7 -4.611 11.736 -7.165 1.00 30.33 O ATOM 77 CB ASN A 7 -3.587 14.474 -6.603 1.00 21.30 C ATOM 78 CG ASN A 7 -3.404 15.801 -5.892 1.00 23.51 C ATOM 79 OD1 ASN A 7 -3.201 15.844 -4.678 1.00 50.33 O ATOM 80 ND2 ASN A 7 -3.475 16.891 -6.647 1.00 24.14 N ATOM 0 H ASN A 7 -4.901 13.987 -4.577 1.00 34.11 H new ATOM 0 HA ASN A 7 -5.636 14.831 -7.148 1.00 10.25 H new ATOM 0 HB2 ASN A 7 -3.009 13.707 -6.088 1.00 21.30 H new ATOM 0 HB3 ASN A 7 -3.188 14.549 -7.615 1.00 21.30 H new ATOM 0 HD21 ASN A 7 -3.360 17.812 -6.225 1.00 24.14 H new ATOM 0 HD22 ASN A 7 -3.645 16.807 -7.649 1.00 24.14 H new ATOM 87 N LYS A 8 -5.950 12.857 -8.583 1.00 65.31 N ATOM 88 CA LYS A 8 -6.158 11.714 -9.464 1.00 63.22 C ATOM 89 C LYS A 8 -5.018 11.587 -10.470 1.00 1.40 C ATOM 90 O LYS A 8 -4.716 10.493 -10.947 1.00 42.21 O ATOM 91 CB LYS A 8 -7.491 11.849 -10.203 1.00 11.41 C ATOM 92 CG LYS A 8 -8.651 12.229 -9.299 1.00 52.31 C ATOM 93 CD LYS A 8 -8.966 11.126 -8.303 1.00 13.34 C ATOM 94 CE LYS A 8 -10.229 11.433 -7.512 1.00 41.41 C ATOM 95 NZ LYS A 8 -11.294 10.421 -7.753 1.00 21.24 N ATOM 0 H LYS A 8 -6.435 13.706 -8.873 1.00 65.31 H new ATOM 0 HA LYS A 8 -6.179 10.814 -8.850 1.00 63.22 H new ATOM 0 HB2 LYS A 8 -7.389 12.601 -10.985 1.00 11.41 H new ATOM 0 HB3 LYS A 8 -7.720 10.905 -10.697 1.00 11.41 H new ATOM 0 HG2 LYS A 8 -8.410 13.147 -8.763 1.00 52.31 H new ATOM 0 HG3 LYS A 8 -9.533 12.436 -9.905 1.00 52.31 H new ATOM 0 HD2 LYS A 8 -9.087 10.181 -8.832 1.00 13.34 H new ATOM 0 HD3 LYS A 8 -8.127 11.003 -7.618 1.00 13.34 H new ATOM 0 HE2 LYS A 8 -9.993 11.465 -6.448 1.00 41.41 H new ATOM 0 HE3 LYS A 8 -10.598 12.421 -7.786 1.00 41.41 H new ATOM 0 HZ1 LYS A 8 -12.138 10.666 -7.196 1.00 21.24 H new ATOM 0 HZ2 LYS A 8 -11.538 10.408 -8.764 1.00 21.24 H new ATOM 0 HZ3 LYS A 8 -10.951 9.482 -7.467 1.00 21.24 H new ATOM 109 N CYS A 9 -4.387 12.713 -10.787 1.00 53.22 N ATOM 110 CA CYS A 9 -3.280 12.729 -11.735 1.00 61.02 C ATOM 111 C CYS A 9 -3.751 12.323 -13.129 1.00 10.42 C ATOM 112 O CYS A 9 -3.692 11.151 -13.498 1.00 62.32 O ATOM 113 CB CYS A 9 -2.167 11.789 -11.267 1.00 72.14 C ATOM 114 SG CYS A 9 -0.485 12.435 -11.536 1.00 55.42 S ATOM 0 H CYS A 9 -4.624 13.627 -10.401 1.00 53.22 H new ATOM 0 HA CYS A 9 -2.891 13.746 -11.784 1.00 61.02 H new ATOM 0 HB2 CYS A 9 -2.301 11.586 -10.205 1.00 72.14 H new ATOM 0 HB3 CYS A 9 -2.267 10.837 -11.789 1.00 72.14 H new ATOM 119 N TRP A 10 -4.218 13.301 -13.897 1.00 1.12 N ATOM 120 CA TRP A 10 -4.699 13.046 -15.250 1.00 11.31 C ATOM 121 C TRP A 10 -3.536 12.942 -16.230 1.00 72.25 C ATOM 122 O TRP A 10 -2.373 13.022 -15.838 1.00 44.32 O ATOM 123 CB TRP A 10 -5.656 14.155 -15.690 1.00 43.54 C ATOM 124 CG TRP A 10 -6.956 13.639 -16.230 1.00 5.55 C ATOM 125 CD1 TRP A 10 -7.479 13.873 -17.469 1.00 62.52 C ATOM 126 CD2 TRP A 10 -7.896 12.805 -15.545 1.00 13.20 C ATOM 127 NE1 TRP A 10 -8.689 13.233 -17.597 1.00 5.34 N ATOM 128 CE2 TRP A 10 -8.967 12.571 -16.430 1.00 64.24 C ATOM 129 CE3 TRP A 10 -7.938 12.232 -14.271 1.00 70.44 C ATOM 130 CZ2 TRP A 10 -10.064 11.789 -16.080 1.00 54.23 C ATOM 131 CZ3 TRP A 10 -9.028 11.456 -13.925 1.00 53.34 C ATOM 132 CH2 TRP A 10 -10.079 11.240 -14.827 1.00 10.10 C ATOM 0 H TRP A 10 -4.274 14.277 -13.606 1.00 1.12 H new ATOM 0 HA TRP A 10 -5.233 12.096 -15.247 1.00 11.31 H new ATOM 0 HB2 TRP A 10 -5.857 14.809 -14.842 1.00 43.54 H new ATOM 0 HB3 TRP A 10 -5.170 14.763 -16.453 1.00 43.54 H new ATOM 0 HD1 TRP A 10 -7.011 14.473 -18.236 1.00 62.52 H new ATOM 0 HE1 TRP A 10 -9.283 13.248 -18.426 1.00 5.34 H new ATOM 0 HE3 TRP A 10 -7.133 12.393 -13.569 1.00 70.44 H new ATOM 0 HZ2 TRP A 10 -10.875 11.621 -16.773 1.00 54.23 H new ATOM 0 HZ3 TRP A 10 -9.071 11.008 -12.943 1.00 53.34 H new ATOM 0 HH2 TRP A 10 -10.917 10.628 -14.527 1.00 10.10 H new ATOM 143 N ALA A 11 -3.859 12.762 -17.507 1.00 43.43 N ATOM 144 CA ALA A 11 -2.840 12.649 -18.544 1.00 11.42 C ATOM 145 C ALA A 11 -2.324 14.023 -18.959 1.00 14.11 C ATOM 146 O ALA A 11 -3.103 14.904 -19.326 1.00 31.25 O ATOM 147 CB ALA A 11 -3.394 11.905 -19.749 1.00 54.15 C ATOM 0 H ALA A 11 -4.818 12.691 -17.848 1.00 43.43 H new ATOM 0 HA ALA A 11 -2.002 12.084 -18.136 1.00 11.42 H new ATOM 0 HB1 ALA A 11 -2.623 11.828 -20.515 1.00 54.15 H new ATOM 0 HB2 ALA A 11 -3.707 10.905 -19.447 1.00 54.15 H new ATOM 0 HB3 ALA A 11 -4.250 12.448 -20.149 1.00 54.15 H new ATOM 153 N ILE A 12 -1.009 14.199 -18.898 1.00 41.20 N ATOM 154 CA ILE A 12 -0.390 15.466 -19.268 1.00 53.12 C ATOM 155 C ILE A 12 -0.709 15.832 -20.714 1.00 22.40 C ATOM 156 O ILE A 12 -0.368 15.097 -21.640 1.00 52.45 O ATOM 157 CB ILE A 12 1.138 15.420 -19.087 1.00 4.41 C ATOM 158 CG1 ILE A 12 1.493 14.947 -17.676 1.00 34.22 C ATOM 159 CG2 ILE A 12 1.745 16.788 -19.360 1.00 43.53 C ATOM 160 CD1 ILE A 12 2.980 14.930 -17.400 1.00 33.44 C ATOM 0 H ILE A 12 -0.351 13.480 -18.596 1.00 41.20 H new ATOM 0 HA ILE A 12 -0.803 16.225 -18.604 1.00 53.12 H new ATOM 0 HB ILE A 12 1.552 14.710 -19.803 1.00 4.41 H new ATOM 0 HG12 ILE A 12 1.004 15.597 -16.950 1.00 34.22 H new ATOM 0 HG13 ILE A 12 1.093 13.944 -17.526 1.00 34.22 H new ATOM 0 HG21 ILE A 12 2.826 16.739 -19.228 1.00 43.53 H new ATOM 0 HG22 ILE A 12 1.518 17.089 -20.382 1.00 43.53 H new ATOM 0 HG23 ILE A 12 1.327 17.517 -18.665 1.00 43.53 H new ATOM 0 HD11 ILE A 12 3.157 14.584 -16.382 1.00 33.44 H new ATOM 0 HD12 ILE A 12 3.473 14.258 -18.102 1.00 33.44 H new ATOM 0 HD13 ILE A 12 3.383 15.936 -17.517 1.00 33.44 H new ATOM 172 N GLY A 13 -1.364 16.974 -20.900 1.00 22.14 N ATOM 173 CA GLY A 13 -1.716 17.419 -22.235 1.00 61.53 C ATOM 174 C GLY A 13 -3.213 17.418 -22.470 1.00 54.35 C ATOM 175 O GLY A 13 -3.703 18.046 -23.410 1.00 64.14 O ATOM 0 H GLY A 13 -1.657 17.599 -20.149 1.00 22.14 H new ATOM 0 HA2 GLY A 13 -1.327 18.425 -22.394 1.00 61.53 H new ATOM 0 HA3 GLY A 13 -1.236 16.772 -22.969 1.00 61.53 H new ATOM 179 N THR A 14 -3.945 16.711 -21.615 1.00 72.34 N ATOM 180 CA THR A 14 -5.395 16.629 -21.736 1.00 33.41 C ATOM 181 C THR A 14 -6.080 17.655 -20.841 1.00 53.11 C ATOM 182 O THR A 14 -5.444 18.275 -19.988 1.00 64.13 O ATOM 183 CB THR A 14 -5.911 15.223 -21.373 1.00 44.13 C ATOM 184 OG1 THR A 14 -4.807 14.331 -21.182 1.00 21.00 O ATOM 185 CG2 THR A 14 -6.823 14.683 -22.464 1.00 64.14 C ATOM 0 H THR A 14 -3.557 16.187 -20.831 1.00 72.34 H new ATOM 0 HA THR A 14 -5.637 16.839 -22.778 1.00 33.41 H new ATOM 0 HB THR A 14 -6.482 15.297 -20.448 1.00 44.13 H new ATOM 0 HG1 THR A 14 -4.450 14.442 -20.276 1.00 21.00 H new ATOM 0 HG21 THR A 14 -7.175 13.690 -22.186 1.00 64.14 H new ATOM 0 HG22 THR A 14 -7.677 15.349 -22.587 1.00 64.14 H new ATOM 0 HG23 THR A 14 -6.272 14.623 -23.402 1.00 64.14 H new ATOM 193 N THR A 15 -7.383 17.831 -21.039 1.00 71.25 N ATOM 194 CA THR A 15 -8.155 18.783 -20.251 1.00 22.23 C ATOM 195 C THR A 15 -8.358 18.280 -18.826 1.00 65.20 C ATOM 196 O THR A 15 -8.215 17.088 -18.551 1.00 72.24 O ATOM 197 CB THR A 15 -9.531 19.055 -20.887 1.00 43.24 C ATOM 198 OG1 THR A 15 -9.430 18.996 -22.315 1.00 13.34 O ATOM 199 CG2 THR A 15 -10.061 20.417 -20.467 1.00 54.51 C ATOM 0 H THR A 15 -7.926 17.326 -21.739 1.00 71.25 H new ATOM 0 HA THR A 15 -7.584 19.711 -20.229 1.00 22.23 H new ATOM 0 HB THR A 15 -10.226 18.290 -20.540 1.00 43.24 H new ATOM 0 HG1 THR A 15 -10.309 19.168 -22.713 1.00 13.34 H new ATOM 0 HG21 THR A 15 -11.034 20.587 -20.928 1.00 54.51 H new ATOM 0 HG22 THR A 15 -10.163 20.449 -19.382 1.00 54.51 H new ATOM 0 HG23 THR A 15 -9.366 21.193 -20.789 1.00 54.51 H new ATOM 207 N CYS A 16 -8.691 19.195 -17.922 1.00 73.13 N ATOM 208 CA CYS A 16 -8.914 18.845 -16.525 1.00 32.42 C ATOM 209 C CYS A 16 -10.378 18.491 -16.279 1.00 53.25 C ATOM 210 O CYS A 16 -11.280 19.101 -16.854 1.00 43.35 O ATOM 211 CB CYS A 16 -8.498 20.002 -15.615 1.00 30.35 C ATOM 212 SG CYS A 16 -6.866 20.708 -16.009 1.00 41.21 S ATOM 0 H CYS A 16 -8.812 20.186 -18.133 1.00 73.13 H new ATOM 0 HA CYS A 16 -8.304 17.972 -16.294 1.00 32.42 H new ATOM 0 HB2 CYS A 16 -9.248 20.790 -15.681 1.00 30.35 H new ATOM 0 HB3 CYS A 16 -8.492 19.654 -14.582 1.00 30.35 H new ATOM 217 N SER A 17 -10.607 17.502 -15.421 1.00 42.15 N ATOM 218 CA SER A 17 -11.961 17.065 -15.102 1.00 63.42 C ATOM 219 C SER A 17 -12.364 17.522 -13.704 1.00 23.35 C ATOM 220 O SER A 17 -13.258 16.946 -13.084 1.00 20.42 O ATOM 221 CB SER A 17 -12.064 15.542 -15.203 1.00 33.41 C ATOM 222 OG SER A 17 -12.900 15.157 -16.281 1.00 14.43 O ATOM 0 H SER A 17 -9.872 16.988 -14.934 1.00 42.15 H new ATOM 0 HA SER A 17 -12.642 17.517 -15.823 1.00 63.42 H new ATOM 0 HB2 SER A 17 -11.070 15.116 -15.339 1.00 33.41 H new ATOM 0 HB3 SER A 17 -12.459 15.139 -14.271 1.00 33.41 H new ATOM 0 HG SER A 17 -12.948 14.179 -16.325 1.00 14.43 H new ATOM 228 N ASP A 18 -11.697 18.561 -13.213 1.00 32.22 N ATOM 229 CA ASP A 18 -11.985 19.097 -11.888 1.00 13.32 C ATOM 230 C ASP A 18 -11.740 18.045 -10.810 1.00 51.54 C ATOM 231 O ASP A 18 -11.200 16.974 -11.086 1.00 51.05 O ATOM 232 CB ASP A 18 -13.431 19.590 -11.817 1.00 55.21 C ATOM 233 CG ASP A 18 -13.563 20.891 -11.050 1.00 1.21 C ATOM 234 OD1 ASP A 18 -12.905 21.028 -9.997 1.00 75.32 O ATOM 235 OD2 ASP A 18 -14.324 21.773 -11.502 1.00 21.43 O ATOM 0 H ASP A 18 -10.953 19.049 -13.713 1.00 32.22 H new ATOM 0 HA ASP A 18 -11.313 19.937 -11.710 1.00 13.32 H new ATOM 0 HB2 ASP A 18 -13.815 19.727 -12.828 1.00 55.21 H new ATOM 0 HB3 ASP A 18 -14.049 18.828 -11.342 1.00 55.21 H new ATOM 240 N ASP A 19 -12.139 18.359 -9.583 1.00 12.21 N ATOM 241 CA ASP A 19 -11.963 17.441 -8.464 1.00 1.35 C ATOM 242 C ASP A 19 -10.510 16.989 -8.355 1.00 40.31 C ATOM 243 O ASP A 19 -10.230 15.809 -8.145 1.00 21.33 O ATOM 244 CB ASP A 19 -12.878 16.226 -8.624 1.00 25.10 C ATOM 245 CG ASP A 19 -14.303 16.513 -8.194 1.00 24.14 C ATOM 246 OD1 ASP A 19 -14.527 16.710 -6.981 1.00 74.03 O ATOM 247 OD2 ASP A 19 -15.193 16.540 -9.069 1.00 32.41 O ATOM 0 H ASP A 19 -12.587 19.242 -9.338 1.00 12.21 H new ATOM 0 HA ASP A 19 -12.230 17.968 -7.548 1.00 1.35 H new ATOM 0 HB2 ASP A 19 -12.874 15.906 -9.666 1.00 25.10 H new ATOM 0 HB3 ASP A 19 -12.484 15.398 -8.035 1.00 25.10 H new ATOM 252 N CYS A 20 -9.589 17.936 -8.501 1.00 62.32 N ATOM 253 CA CYS A 20 -8.164 17.636 -8.421 1.00 73.15 C ATOM 254 C CYS A 20 -7.806 16.456 -9.320 1.00 22.31 C ATOM 255 O CYS A 20 -6.886 15.693 -9.023 1.00 44.43 O ATOM 256 CB CYS A 20 -7.766 17.330 -6.976 1.00 53.12 C ATOM 257 SG CYS A 20 -7.129 18.770 -6.060 1.00 61.10 S ATOM 0 H CYS A 20 -9.804 18.918 -8.675 1.00 62.32 H new ATOM 0 HA CYS A 20 -7.614 18.512 -8.764 1.00 73.15 H new ATOM 0 HB2 CYS A 20 -8.632 16.931 -6.448 1.00 53.12 H new ATOM 0 HB3 CYS A 20 -7.006 16.548 -6.977 1.00 53.12 H new ATOM 262 N ASP A 21 -8.538 16.312 -10.419 1.00 35.14 N ATOM 263 CA ASP A 21 -8.298 15.226 -11.362 1.00 24.03 C ATOM 264 C ASP A 21 -6.881 15.297 -11.922 1.00 5.11 C ATOM 265 O ASP A 21 -6.323 14.290 -12.359 1.00 23.25 O ATOM 266 CB ASP A 21 -9.314 15.279 -12.503 1.00 60.44 C ATOM 267 CG ASP A 21 -10.527 14.408 -12.239 1.00 42.15 C ATOM 268 OD1 ASP A 21 -11.001 14.385 -11.084 1.00 52.42 O ATOM 269 OD2 ASP A 21 -11.002 13.750 -13.188 1.00 51.12 O ATOM 0 H ASP A 21 -9.303 16.934 -10.679 1.00 35.14 H new ATOM 0 HA ASP A 21 -8.412 14.282 -10.829 1.00 24.03 H new ATOM 0 HB2 ASP A 21 -9.636 16.310 -12.651 1.00 60.44 H new ATOM 0 HB3 ASP A 21 -8.834 14.958 -13.428 1.00 60.44 H new ATOM 274 N CYS A 22 -6.303 16.494 -11.907 1.00 74.15 N ATOM 275 CA CYS A 22 -4.952 16.698 -12.415 1.00 52.12 C ATOM 276 C CYS A 22 -3.913 16.332 -11.359 1.00 13.40 C ATOM 277 O CYS A 22 -4.230 16.217 -10.174 1.00 44.55 O ATOM 278 CB CYS A 22 -4.763 18.153 -12.850 1.00 63.55 C ATOM 279 SG CYS A 22 -3.502 18.383 -14.145 1.00 70.01 S ATOM 0 H CYS A 22 -6.750 17.338 -11.548 1.00 74.15 H new ATOM 0 HA CYS A 22 -4.812 16.047 -13.278 1.00 52.12 H new ATOM 0 HB2 CYS A 22 -5.716 18.540 -13.212 1.00 63.55 H new ATOM 0 HB3 CYS A 22 -4.488 18.749 -11.980 1.00 63.55 H new ATOM 284 N CYS A 23 -2.672 16.151 -11.796 1.00 63.23 N ATOM 285 CA CYS A 23 -1.585 15.798 -10.891 1.00 12.15 C ATOM 286 C CYS A 23 -1.368 16.892 -9.849 1.00 54.10 C ATOM 287 O CYS A 23 -1.725 18.054 -10.049 1.00 23.51 O ATOM 288 CB CYS A 23 -0.294 15.564 -11.677 1.00 23.25 C ATOM 289 SG CYS A 23 -0.264 13.999 -12.609 1.00 53.21 S ATOM 0 H CYS A 23 -2.393 16.243 -12.773 1.00 63.23 H new ATOM 0 HA CYS A 23 -1.860 14.878 -10.375 1.00 12.15 H new ATOM 0 HB2 CYS A 23 -0.149 16.391 -12.372 1.00 23.25 H new ATOM 0 HB3 CYS A 23 0.548 15.578 -10.985 1.00 23.25 H new ATOM 294 N PRO A 24 -0.770 16.514 -8.710 1.00 3.12 N ATOM 295 CA PRO A 24 -0.491 17.448 -7.615 1.00 21.34 C ATOM 296 C PRO A 24 0.602 18.450 -7.971 1.00 54.01 C ATOM 297 O PRO A 24 0.607 19.577 -7.478 1.00 13.24 O ATOM 298 CB PRO A 24 -0.027 16.533 -6.478 1.00 71.02 C ATOM 299 CG PRO A 24 0.510 15.323 -7.161 1.00 44.02 C ATOM 300 CD PRO A 24 -0.318 15.146 -8.404 1.00 12.44 C ATOM 0 HA PRO A 24 -1.362 18.054 -7.365 1.00 21.34 H new ATOM 0 HB2 PRO A 24 0.737 17.015 -5.868 1.00 71.02 H new ATOM 0 HB3 PRO A 24 -0.852 16.279 -5.813 1.00 71.02 H new ATOM 0 HG2 PRO A 24 1.564 15.451 -7.409 1.00 44.02 H new ATOM 0 HG3 PRO A 24 0.438 14.447 -6.516 1.00 44.02 H new ATOM 0 HD2 PRO A 24 0.268 14.724 -9.221 1.00 12.44 H new ATOM 0 HD3 PRO A 24 -1.159 14.473 -8.234 1.00 12.44 H new ATOM 308 N GLU A 25 1.525 18.031 -8.831 1.00 53.42 N ATOM 309 CA GLU A 25 2.622 18.894 -9.253 1.00 23.03 C ATOM 310 C GLU A 25 2.383 19.430 -10.661 1.00 52.22 C ATOM 311 O GLU A 25 3.327 19.719 -11.397 1.00 4.25 O ATOM 312 CB GLU A 25 3.948 18.131 -9.204 1.00 74.11 C ATOM 313 CG GLU A 25 3.861 16.724 -9.773 1.00 4.44 C ATOM 314 CD GLU A 25 5.034 16.386 -10.672 1.00 62.21 C ATOM 315 OE1 GLU A 25 5.467 17.271 -11.440 1.00 72.31 O ATOM 316 OE2 GLU A 25 5.519 15.237 -10.609 1.00 21.04 O ATOM 0 H GLU A 25 1.535 17.100 -9.249 1.00 53.42 H new ATOM 0 HA GLU A 25 2.671 19.738 -8.566 1.00 23.03 H new ATOM 0 HB2 GLU A 25 4.701 18.692 -9.757 1.00 74.11 H new ATOM 0 HB3 GLU A 25 4.288 18.076 -8.170 1.00 74.11 H new ATOM 0 HG2 GLU A 25 3.817 16.007 -8.954 1.00 4.44 H new ATOM 0 HG3 GLU A 25 2.934 16.621 -10.337 1.00 4.44 H new ATOM 323 N HIS A 26 1.113 19.560 -11.031 1.00 35.14 N ATOM 324 CA HIS A 26 0.748 20.061 -12.351 1.00 13.31 C ATOM 325 C HIS A 26 -0.292 21.172 -12.242 1.00 12.41 C ATOM 326 O HIS A 26 -0.667 21.580 -11.142 1.00 32.00 O ATOM 327 CB HIS A 26 0.208 18.925 -13.220 1.00 12.01 C ATOM 328 CG HIS A 26 1.275 18.022 -13.756 1.00 64.21 C ATOM 329 ND1 HIS A 26 2.162 17.342 -12.948 1.00 34.51 N ATOM 330 CD2 HIS A 26 1.596 17.687 -15.028 1.00 55.30 C ATOM 331 CE1 HIS A 26 2.982 16.629 -13.699 1.00 73.05 C ATOM 332 NE2 HIS A 26 2.659 16.821 -14.966 1.00 21.12 N ATOM 0 H HIS A 26 0.319 19.325 -10.435 1.00 35.14 H new ATOM 0 HA HIS A 26 1.644 20.470 -12.817 1.00 13.31 H new ATOM 0 HB2 HIS A 26 -0.496 18.334 -12.634 1.00 12.01 H new ATOM 0 HB3 HIS A 26 -0.349 19.350 -14.054 1.00 12.01 H new ATOM 0 HD1 HIS A 26 2.182 17.383 -11.929 1.00 34.51 H new ATOM 0 HD2 HIS A 26 1.106 18.036 -15.925 1.00 55.30 H new ATOM 0 HE1 HIS A 26 3.780 15.997 -13.339 1.00 73.05 H new ATOM 340 N HIS A 27 -0.754 21.659 -13.389 1.00 43.25 N ATOM 341 CA HIS A 27 -1.750 22.724 -13.423 1.00 34.33 C ATOM 342 C HIS A 27 -2.519 22.707 -14.740 1.00 52.24 C ATOM 343 O HIS A 27 -2.150 21.999 -15.678 1.00 11.12 O ATOM 344 CB HIS A 27 -1.081 24.084 -13.226 1.00 40.22 C ATOM 345 CG HIS A 27 -0.062 24.408 -14.276 1.00 35.34 C ATOM 346 ND1 HIS A 27 0.367 23.694 -15.342 1.00 34.31 N flip ATOM 347 CD2 HIS A 27 0.646 25.591 -14.298 1.00 71.25 C flip ATOM 348 CE1 HIS A 27 1.316 24.451 -15.984 1.00 41.30 C flip ATOM 349 NE2 HIS A 27 1.465 25.591 -15.334 1.00 52.20 N flip ATOM 0 H HIS A 27 -0.454 21.333 -14.308 1.00 43.25 H new ATOM 0 HA HIS A 27 -2.455 22.554 -12.609 1.00 34.33 H new ATOM 0 HB2 HIS A 27 -1.847 24.860 -13.223 1.00 40.22 H new ATOM 0 HB3 HIS A 27 -0.602 24.106 -12.247 1.00 40.22 H new ATOM 0 HD1 HIS A 27 0.045 22.766 -15.618 1.00 34.31 H new ATOM 0 HD2 HIS A 27 0.546 26.392 -13.580 1.00 71.25 H new ATOM 0 HE1 HIS A 27 1.853 24.161 -16.875 1.00 41.30 H new ATOM 357 N CYS A 28 -3.590 23.491 -14.805 1.00 12.12 N ATOM 358 CA CYS A 28 -4.412 23.566 -16.006 1.00 53.34 C ATOM 359 C CYS A 28 -4.031 24.778 -16.852 1.00 5.13 C ATOM 360 O CYS A 28 -4.461 25.899 -16.579 1.00 53.25 O ATOM 361 CB CYS A 28 -5.894 23.638 -15.632 1.00 50.12 C ATOM 362 SG CYS A 28 -6.500 22.187 -14.713 1.00 21.20 S ATOM 0 H CYS A 28 -3.909 24.084 -14.039 1.00 12.12 H new ATOM 0 HA CYS A 28 -4.235 22.665 -16.593 1.00 53.34 H new ATOM 0 HB2 CYS A 28 -6.063 24.532 -15.031 1.00 50.12 H new ATOM 0 HB3 CYS A 28 -6.483 23.750 -16.543 1.00 50.12 H new ATOM 367 N HIS A 29 -3.220 24.545 -17.879 1.00 24.43 N ATOM 368 CA HIS A 29 -2.780 25.616 -18.765 1.00 11.40 C ATOM 369 C HIS A 29 -3.902 26.033 -19.712 1.00 23.23 C ATOM 370 O HIS A 29 -4.350 25.245 -20.545 1.00 22.51 O ATOM 371 CB HIS A 29 -1.557 25.173 -19.568 1.00 40.43 C ATOM 372 CG HIS A 29 -0.872 26.296 -20.285 1.00 54.12 C ATOM 373 ND1 HIS A 29 0.073 26.096 -21.269 1.00 72.51 N ATOM 374 CD2 HIS A 29 -1.002 27.637 -20.158 1.00 3.44 C ATOM 375 CE1 HIS A 29 0.496 27.265 -21.714 1.00 65.14 C ATOM 376 NE2 HIS A 29 -0.140 28.217 -21.057 1.00 33.15 N ATOM 0 H HIS A 29 -2.854 23.623 -18.118 1.00 24.43 H new ATOM 0 HA HIS A 29 -2.509 26.474 -18.150 1.00 11.40 H new ATOM 0 HB2 HIS A 29 -0.845 24.694 -18.896 1.00 40.43 H new ATOM 0 HB3 HIS A 29 -1.863 24.421 -20.296 1.00 40.43 H new ATOM 0 HD2 HIS A 29 -1.661 28.155 -19.477 1.00 3.44 H new ATOM 0 HE1 HIS A 29 1.237 27.417 -22.485 1.00 65.14 H new ATOM 0 HE2 HIS A 29 -0.012 29.220 -21.194 1.00 33.15 H new ATOM 384 N CYS A 30 -4.352 27.276 -19.578 1.00 23.14 N ATOM 385 CA CYS A 30 -5.422 27.797 -20.419 1.00 44.44 C ATOM 386 C CYS A 30 -4.910 28.922 -21.315 1.00 11.21 C ATOM 387 O CYS A 30 -5.196 30.100 -21.099 1.00 4.14 O ATOM 388 CB CYS A 30 -6.578 28.305 -19.555 1.00 62.52 C ATOM 389 SG CYS A 30 -7.384 27.010 -18.559 1.00 14.43 S ATOM 0 H CYS A 30 -3.992 27.941 -18.894 1.00 23.14 H new ATOM 0 HA CYS A 30 -5.780 26.985 -21.052 1.00 44.44 H new ATOM 0 HB2 CYS A 30 -6.205 29.082 -18.888 1.00 62.52 H new ATOM 0 HB3 CYS A 30 -7.324 28.769 -20.200 1.00 62.52 H new ATOM 394 N PRO A 31 -4.136 28.552 -22.345 1.00 44.05 N ATOM 395 CA PRO A 31 -3.568 29.514 -23.295 1.00 54.10 C ATOM 396 C PRO A 31 -4.632 30.139 -24.192 1.00 4.34 C ATOM 397 O PRO A 31 -5.825 29.893 -24.019 1.00 50.52 O ATOM 398 CB PRO A 31 -2.601 28.666 -24.124 1.00 71.23 C ATOM 399 CG PRO A 31 -3.137 27.279 -24.030 1.00 21.11 C ATOM 400 CD PRO A 31 -3.754 27.166 -22.664 1.00 34.35 C ATOM 0 HA PRO A 31 -3.093 30.354 -22.789 1.00 54.10 H new ATOM 0 HB2 PRO A 31 -2.563 29.006 -25.159 1.00 71.23 H new ATOM 0 HB3 PRO A 31 -1.586 28.726 -23.732 1.00 71.23 H new ATOM 0 HG2 PRO A 31 -3.876 27.093 -24.809 1.00 21.11 H new ATOM 0 HG3 PRO A 31 -2.343 26.544 -24.162 1.00 21.11 H new ATOM 0 HD2 PRO A 31 -4.618 26.502 -22.667 1.00 34.35 H new ATOM 0 HD3 PRO A 31 -3.048 26.766 -21.936 1.00 34.35 H new ATOM 408 N ALA A 32 -4.190 30.948 -25.149 1.00 55.32 N ATOM 409 CA ALA A 32 -5.104 31.607 -26.074 1.00 75.54 C ATOM 410 C ALA A 32 -5.155 30.874 -27.411 1.00 21.12 C ATOM 411 O ALA A 32 -4.263 30.092 -27.735 1.00 24.50 O ATOM 412 CB ALA A 32 -4.693 33.057 -26.281 1.00 31.24 C ATOM 0 H ALA A 32 -3.205 31.163 -25.304 1.00 55.32 H new ATOM 0 HA ALA A 32 -6.102 31.583 -25.637 1.00 75.54 H new ATOM 0 HB1 ALA A 32 -5.385 33.536 -26.974 1.00 31.24 H new ATOM 0 HB2 ALA A 32 -4.715 33.581 -25.326 1.00 31.24 H new ATOM 0 HB3 ALA A 32 -3.684 33.094 -26.692 1.00 31.24 H new ATOM 418 N GLY A 33 -6.206 31.132 -28.183 1.00 40.41 N ATOM 419 CA GLY A 33 -6.353 30.489 -29.475 1.00 73.53 C ATOM 420 C GLY A 33 -6.620 31.480 -30.590 1.00 43.33 C ATOM 421 O GLY A 33 -7.587 32.240 -30.538 1.00 75.44 O ATOM 0 H GLY A 33 -6.958 31.775 -27.936 1.00 40.41 H new ATOM 0 HA2 GLY A 33 -5.447 29.927 -29.702 1.00 73.53 H new ATOM 0 HA3 GLY A 33 -7.171 29.770 -29.428 1.00 73.53 H new ATOM 425 N LYS A 34 -5.758 31.476 -31.602 1.00 12.21 N ATOM 426 CA LYS A 34 -5.904 32.382 -32.735 1.00 43.10 C ATOM 427 C LYS A 34 -7.279 32.233 -33.378 1.00 63.52 C ATOM 428 O LYS A 34 -8.009 31.284 -33.090 1.00 42.23 O ATOM 429 CB LYS A 34 -4.812 32.113 -33.773 1.00 4.42 C ATOM 430 CG LYS A 34 -4.035 33.356 -34.175 1.00 34.43 C ATOM 431 CD LYS A 34 -2.978 33.039 -35.219 1.00 53.03 C ATOM 432 CE LYS A 34 -2.155 34.269 -35.569 1.00 62.13 C ATOM 433 NZ LYS A 34 -1.314 34.048 -36.779 1.00 33.14 N ATOM 0 H LYS A 34 -4.951 30.855 -31.660 1.00 12.21 H new ATOM 0 HA LYS A 34 -5.804 33.403 -32.367 1.00 43.10 H new ATOM 0 HB2 LYS A 34 -4.117 31.374 -33.374 1.00 4.42 H new ATOM 0 HB3 LYS A 34 -5.267 31.676 -34.662 1.00 4.42 H new ATOM 0 HG2 LYS A 34 -4.723 34.105 -34.568 1.00 34.43 H new ATOM 0 HG3 LYS A 34 -3.560 33.790 -33.295 1.00 34.43 H new ATOM 0 HD2 LYS A 34 -2.320 32.254 -34.846 1.00 53.03 H new ATOM 0 HD3 LYS A 34 -3.458 32.653 -36.118 1.00 53.03 H new ATOM 0 HE2 LYS A 34 -2.821 35.115 -35.739 1.00 62.13 H new ATOM 0 HE3 LYS A 34 -1.516 34.531 -34.725 1.00 62.13 H new ATOM 0 HZ1 LYS A 34 -0.768 34.909 -36.985 1.00 33.14 H new ATOM 0 HZ2 LYS A 34 -0.661 33.257 -36.608 1.00 33.14 H new ATOM 0 HZ3 LYS A 34 -1.925 33.823 -37.590 1.00 33.14 H new ATOM 447 N TRP A 35 -7.624 33.173 -34.250 1.00 72.21 N ATOM 448 CA TRP A 35 -8.912 33.144 -34.935 1.00 65.11 C ATOM 449 C TRP A 35 -10.055 32.986 -33.939 1.00 22.22 C ATOM 450 O TRP A 35 -10.474 31.869 -33.632 1.00 72.10 O ATOM 451 CB TRP A 35 -8.945 32.003 -35.954 1.00 1.42 C ATOM 452 CG TRP A 35 -10.310 31.752 -36.519 1.00 20.50 C ATOM 453 CD1 TRP A 35 -11.112 30.673 -36.275 1.00 42.22 C ATOM 454 CD2 TRP A 35 -11.032 32.594 -37.424 1.00 44.11 C ATOM 455 NE1 TRP A 35 -12.288 30.795 -36.974 1.00 74.33 N ATOM 456 CE2 TRP A 35 -12.264 31.965 -37.686 1.00 73.21 C ATOM 457 CE3 TRP A 35 -10.757 33.820 -38.037 1.00 35.31 C ATOM 458 CZ2 TRP A 35 -13.218 32.520 -38.535 1.00 2.40 C ATOM 459 CZ3 TRP A 35 -11.705 34.370 -38.879 1.00 63.34 C ATOM 460 CH2 TRP A 35 -12.923 33.721 -39.122 1.00 1.04 C ATOM 0 H TRP A 35 -7.031 33.964 -34.500 1.00 72.21 H new ATOM 0 HA TRP A 35 -9.039 34.092 -35.457 1.00 65.11 H new ATOM 0 HB2 TRP A 35 -8.259 32.233 -36.769 1.00 1.42 H new ATOM 0 HB3 TRP A 35 -8.582 31.091 -35.480 1.00 1.42 H new ATOM 0 HD1 TRP A 35 -10.859 29.846 -35.628 1.00 42.22 H new ATOM 0 HE1 TRP A 35 -13.055 30.123 -36.964 1.00 74.33 H new ATOM 0 HE3 TRP A 35 -9.821 34.328 -37.856 1.00 35.31 H new ATOM 0 HZ2 TRP A 35 -14.157 32.021 -38.724 1.00 2.40 H new ATOM 0 HZ3 TRP A 35 -11.504 35.317 -39.358 1.00 63.34 H new ATOM 0 HH2 TRP A 35 -13.643 34.177 -39.785 1.00 1.04 H new ATOM 471 N LEU A 36 -10.556 34.109 -33.437 1.00 23.14 N ATOM 472 CA LEU A 36 -11.652 34.095 -32.474 1.00 60.32 C ATOM 473 C LEU A 36 -11.262 33.326 -31.216 1.00 21.21 C ATOM 474 O LEU A 36 -11.709 32.203 -30.981 1.00 52.02 O ATOM 475 CB LEU A 36 -12.899 33.470 -33.102 1.00 33.45 C ATOM 476 CG LEU A 36 -13.886 34.443 -33.746 1.00 51.44 C ATOM 477 CD1 LEU A 36 -13.623 34.559 -35.240 1.00 33.11 C ATOM 478 CD2 LEU A 36 -15.319 34.000 -33.488 1.00 2.32 C ATOM 0 H LEU A 36 -10.221 35.041 -33.681 1.00 23.14 H new ATOM 0 HA LEU A 36 -11.871 35.125 -32.194 1.00 60.32 H new ATOM 0 HB2 LEU A 36 -12.580 32.754 -33.859 1.00 33.45 H new ATOM 0 HB3 LEU A 36 -13.426 32.906 -32.332 1.00 33.45 H new ATOM 0 HG LEU A 36 -13.744 35.425 -33.295 1.00 51.44 H new ATOM 0 HD11 LEU A 36 -14.335 35.256 -35.682 1.00 33.11 H new ATOM 0 HD12 LEU A 36 -12.609 34.924 -35.404 1.00 33.11 H new ATOM 0 HD13 LEU A 36 -13.736 33.580 -35.706 1.00 33.11 H new ATOM 0 HD21 LEU A 36 -16.007 34.705 -33.954 1.00 2.32 H new ATOM 0 HD22 LEU A 36 -15.475 33.007 -33.911 1.00 2.32 H new ATOM 0 HD23 LEU A 36 -15.503 33.970 -32.414 1.00 2.32 H new ATOM 490 N PRO A 37 -10.409 33.944 -30.385 1.00 35.20 N ATOM 491 CA PRO A 37 -9.943 33.337 -29.135 1.00 23.02 C ATOM 492 C PRO A 37 -11.048 33.242 -28.088 1.00 43.44 C ATOM 493 O PRO A 37 -11.672 34.243 -27.738 1.00 41.03 O ATOM 494 CB PRO A 37 -8.843 34.292 -28.666 1.00 5.51 C ATOM 495 CG PRO A 37 -9.192 35.604 -29.281 1.00 61.53 C ATOM 496 CD PRO A 37 -9.836 35.283 -30.602 1.00 31.35 C ATOM 0 HA PRO A 37 -9.603 32.312 -29.282 1.00 23.02 H new ATOM 0 HB2 PRO A 37 -8.815 34.360 -27.578 1.00 5.51 H new ATOM 0 HB3 PRO A 37 -7.859 33.952 -28.990 1.00 5.51 H new ATOM 0 HG2 PRO A 37 -9.872 36.166 -28.641 1.00 61.53 H new ATOM 0 HG3 PRO A 37 -8.303 36.219 -29.419 1.00 61.53 H new ATOM 0 HD2 PRO A 37 -10.604 36.011 -30.862 1.00 31.35 H new ATOM 0 HD3 PRO A 37 -9.109 35.282 -31.414 1.00 31.35 H new ATOM 504 N GLY A 38 -11.284 32.032 -27.592 1.00 32.24 N ATOM 505 CA GLY A 38 -12.314 31.829 -26.590 1.00 12.55 C ATOM 506 C GLY A 38 -12.774 30.387 -26.514 1.00 53.11 C ATOM 507 O GLY A 38 -13.105 29.889 -25.437 1.00 72.44 O ATOM 0 H GLY A 38 -10.780 31.188 -27.866 1.00 32.24 H new ATOM 0 HA2 GLY A 38 -11.935 32.138 -25.616 1.00 12.55 H new ATOM 0 HA3 GLY A 38 -13.168 32.468 -26.817 1.00 12.55 H new ATOM 511 N LEU A 39 -12.798 29.715 -27.659 1.00 64.35 N ATOM 512 CA LEU A 39 -13.223 28.320 -27.720 1.00 5.44 C ATOM 513 C LEU A 39 -12.096 27.389 -27.284 1.00 71.44 C ATOM 514 O LEU A 39 -12.331 26.227 -26.949 1.00 53.52 O ATOM 515 CB LEU A 39 -13.675 27.965 -29.137 1.00 44.22 C ATOM 516 CG LEU A 39 -12.711 28.343 -30.263 1.00 75.32 C ATOM 517 CD1 LEU A 39 -12.240 27.100 -31.002 1.00 35.41 C ATOM 518 CD2 LEU A 39 -13.372 29.319 -31.226 1.00 35.24 C ATOM 0 H LEU A 39 -12.528 30.113 -28.559 1.00 64.35 H new ATOM 0 HA LEU A 39 -14.062 28.191 -27.036 1.00 5.44 H new ATOM 0 HB2 LEU A 39 -13.851 26.890 -29.182 1.00 44.22 H new ATOM 0 HB3 LEU A 39 -14.631 28.453 -29.325 1.00 44.22 H new ATOM 0 HG LEU A 39 -11.841 28.831 -29.822 1.00 75.32 H new ATOM 0 HD11 LEU A 39 -11.555 27.388 -31.799 1.00 35.41 H new ATOM 0 HD12 LEU A 39 -11.728 26.435 -30.306 1.00 35.41 H new ATOM 0 HD13 LEU A 39 -13.099 26.584 -31.431 1.00 35.41 H new ATOM 0 HD21 LEU A 39 -12.672 29.577 -32.020 1.00 35.24 H new ATOM 0 HD22 LEU A 39 -14.259 28.858 -31.660 1.00 35.24 H new ATOM 0 HD23 LEU A 39 -13.659 30.223 -30.688 1.00 35.24 H new ATOM 530 N PHE A 40 -10.872 27.906 -27.290 1.00 61.41 N ATOM 531 CA PHE A 40 -9.709 27.120 -26.895 1.00 5.44 C ATOM 532 C PHE A 40 -9.933 26.461 -25.537 1.00 11.42 C ATOM 533 O PHE A 40 -10.611 27.015 -24.671 1.00 23.13 O ATOM 534 CB PHE A 40 -8.462 28.006 -26.844 1.00 40.32 C ATOM 535 CG PHE A 40 -8.612 29.202 -25.948 1.00 31.14 C ATOM 536 CD1 PHE A 40 -8.561 29.062 -24.570 1.00 40.11 C ATOM 537 CD2 PHE A 40 -8.805 30.465 -26.482 1.00 40.54 C ATOM 538 CE1 PHE A 40 -8.698 30.160 -23.742 1.00 54.41 C ATOM 539 CE2 PHE A 40 -8.943 31.567 -25.659 1.00 44.35 C ATOM 540 CZ PHE A 40 -8.891 31.414 -24.288 1.00 5.53 C ATOM 0 H PHE A 40 -10.660 28.865 -27.564 1.00 61.41 H new ATOM 0 HA PHE A 40 -9.561 26.337 -27.639 1.00 5.44 H new ATOM 0 HB2 PHE A 40 -7.616 27.410 -26.502 1.00 40.32 H new ATOM 0 HB3 PHE A 40 -8.226 28.345 -27.853 1.00 40.32 H new ATOM 0 HD1 PHE A 40 -8.412 28.083 -24.138 1.00 40.11 H new ATOM 0 HD2 PHE A 40 -8.848 30.590 -27.554 1.00 40.54 H new ATOM 0 HE1 PHE A 40 -8.654 30.038 -22.670 1.00 54.41 H new ATOM 0 HE2 PHE A 40 -9.091 32.547 -26.088 1.00 44.35 H new ATOM 0 HZ PHE A 40 -9.001 32.273 -23.643 1.00 5.53 H new ATOM 550 N ARG A 41 -9.360 25.275 -25.359 1.00 40.54 N ATOM 551 CA ARG A 41 -9.499 24.539 -24.109 1.00 5.55 C ATOM 552 C ARG A 41 -8.208 24.599 -23.297 1.00 64.51 C ATOM 553 O ARG A 41 -7.245 25.259 -23.689 1.00 61.41 O ATOM 554 CB ARG A 41 -9.872 23.082 -24.388 1.00 44.51 C ATOM 555 CG ARG A 41 -9.085 22.461 -25.530 1.00 70.34 C ATOM 556 CD ARG A 41 -9.836 22.571 -26.848 1.00 64.43 C ATOM 557 NE ARG A 41 -9.402 21.562 -27.811 1.00 63.11 N ATOM 558 CZ ARG A 41 -9.997 21.359 -28.981 1.00 60.51 C ATOM 559 NH1 ARG A 41 -11.045 22.091 -29.331 1.00 73.24 N ATOM 560 NH2 ARG A 41 -9.543 20.421 -29.804 1.00 13.43 N ATOM 0 H ARG A 41 -8.795 24.804 -26.065 1.00 40.54 H new ATOM 0 HA ARG A 41 -10.295 25.005 -23.529 1.00 5.55 H new ATOM 0 HB2 ARG A 41 -9.710 22.495 -23.484 1.00 44.51 H new ATOM 0 HB3 ARG A 41 -10.936 23.026 -24.618 1.00 44.51 H new ATOM 0 HG2 ARG A 41 -8.118 22.956 -25.618 1.00 70.34 H new ATOM 0 HG3 ARG A 41 -8.887 21.412 -25.309 1.00 70.34 H new ATOM 0 HD2 ARG A 41 -10.905 22.462 -26.666 1.00 64.43 H new ATOM 0 HD3 ARG A 41 -9.684 23.564 -27.270 1.00 64.43 H new ATOM 0 HE ARG A 41 -8.598 20.982 -27.572 1.00 63.11 H new ATOM 0 HH11 ARG A 41 -11.396 22.812 -28.701 1.00 73.24 H new ATOM 0 HH12 ARG A 41 -11.500 21.933 -30.230 1.00 73.24 H new ATOM 0 HH21 ARG A 41 -8.737 19.856 -29.538 1.00 13.43 H new ATOM 0 HH22 ARG A 41 -10.001 20.266 -30.702 1.00 13.43 H new ATOM 574 N CYS A 42 -8.195 23.905 -22.164 1.00 21.40 N ATOM 575 CA CYS A 42 -7.024 23.878 -21.296 1.00 41.01 C ATOM 576 C CYS A 42 -6.388 22.491 -21.283 1.00 30.13 C ATOM 577 O CYS A 42 -7.038 21.494 -21.598 1.00 73.24 O ATOM 578 CB CYS A 42 -7.408 24.289 -19.873 1.00 73.52 C ATOM 579 SG CYS A 42 -8.406 25.810 -19.782 1.00 72.22 S ATOM 0 H CYS A 42 -8.983 23.353 -21.825 1.00 21.40 H new ATOM 0 HA CYS A 42 -6.296 24.588 -21.688 1.00 41.01 H new ATOM 0 HB2 CYS A 42 -7.964 23.474 -19.408 1.00 73.52 H new ATOM 0 HB3 CYS A 42 -6.499 24.428 -19.289 1.00 73.52 H new ATOM 584 N THR A 43 -5.112 22.434 -20.915 1.00 3.43 N ATOM 585 CA THR A 43 -4.387 21.171 -20.861 1.00 10.12 C ATOM 586 C THR A 43 -3.558 21.067 -19.586 1.00 32.34 C ATOM 587 O THR A 43 -3.070 22.071 -19.066 1.00 71.13 O ATOM 588 CB THR A 43 -3.458 21.004 -22.078 1.00 74.33 C ATOM 589 OG1 THR A 43 -2.565 22.119 -22.170 1.00 51.11 O ATOM 590 CG2 THR A 43 -4.266 20.887 -23.362 1.00 65.24 C ATOM 0 H THR A 43 -4.559 23.249 -20.650 1.00 3.43 H new ATOM 0 HA THR A 43 -5.134 20.377 -20.872 1.00 10.12 H new ATOM 0 HB THR A 43 -2.882 20.089 -21.945 1.00 74.33 H new ATOM 0 HG1 THR A 43 -1.977 22.004 -22.945 1.00 51.11 H new ATOM 0 HG21 THR A 43 -3.589 20.770 -24.208 1.00 65.24 H new ATOM 0 HG22 THR A 43 -4.923 20.020 -23.300 1.00 65.24 H new ATOM 0 HG23 THR A 43 -4.865 21.787 -23.498 1.00 65.24 H new ATOM 598 N CYS A 44 -3.402 19.846 -19.085 1.00 61.34 N ATOM 599 CA CYS A 44 -2.632 19.609 -17.871 1.00 5.35 C ATOM 600 C CYS A 44 -1.135 19.593 -18.170 1.00 33.02 C ATOM 601 O CYS A 44 -0.662 18.786 -18.969 1.00 45.12 O ATOM 602 CB CYS A 44 -3.048 18.285 -17.227 1.00 14.53 C ATOM 603 SG CYS A 44 -4.329 18.454 -15.942 1.00 50.31 S ATOM 0 H CYS A 44 -3.800 19.005 -19.502 1.00 61.34 H new ATOM 0 HA CYS A 44 -2.838 20.423 -17.176 1.00 5.35 H new ATOM 0 HB2 CYS A 44 -3.414 17.614 -18.004 1.00 14.53 H new ATOM 0 HB3 CYS A 44 -2.168 17.814 -16.788 1.00 14.53 H new ATOM 608 N GLN A 45 -0.398 20.489 -17.522 1.00 51.30 N ATOM 609 CA GLN A 45 1.044 20.578 -17.719 1.00 71.03 C ATOM 610 C GLN A 45 1.780 20.530 -16.384 1.00 70.35 C ATOM 611 O GLN A 45 1.187 20.752 -15.329 1.00 4.44 O ATOM 612 CB GLN A 45 1.400 21.865 -18.465 1.00 53.21 C ATOM 613 CG GLN A 45 1.021 21.840 -19.937 1.00 70.02 C ATOM 614 CD GLN A 45 1.627 20.663 -20.676 1.00 34.45 C ATOM 615 OE1 GLN A 45 2.812 20.363 -20.525 1.00 15.53 O ATOM 616 NE2 GLN A 45 0.815 19.987 -21.480 1.00 34.31 N ATOM 0 H GLN A 45 -0.775 21.163 -16.856 1.00 51.30 H new ATOM 0 HA GLN A 45 1.357 19.722 -18.317 1.00 71.03 H new ATOM 0 HB2 GLN A 45 0.899 22.705 -17.984 1.00 53.21 H new ATOM 0 HB3 GLN A 45 2.472 22.041 -18.377 1.00 53.21 H new ATOM 0 HG2 GLN A 45 -0.064 21.801 -20.028 1.00 70.02 H new ATOM 0 HG3 GLN A 45 1.348 22.767 -20.408 1.00 70.02 H new ATOM 0 HE21 GLN A 45 -0.160 20.270 -21.575 1.00 34.31 H new ATOM 0 HE22 GLN A 45 1.166 19.184 -22.002 1.00 34.31 H new ATOM 625 N VAL A 46 3.075 20.237 -16.439 1.00 25.22 N ATOM 626 CA VAL A 46 3.893 20.160 -15.234 1.00 61.11 C ATOM 627 C VAL A 46 4.030 21.527 -14.574 1.00 54.43 C ATOM 628 O VAL A 46 3.919 22.562 -15.234 1.00 25.33 O ATOM 629 CB VAL A 46 5.298 19.609 -15.543 1.00 73.33 C ATOM 630 CG1 VAL A 46 6.032 19.266 -14.256 1.00 43.12 C ATOM 631 CG2 VAL A 46 5.204 18.393 -16.453 1.00 42.33 C ATOM 0 H VAL A 46 3.581 20.049 -17.305 1.00 25.22 H new ATOM 0 HA VAL A 46 3.386 19.479 -14.551 1.00 61.11 H new ATOM 0 HB VAL A 46 5.866 20.381 -16.062 1.00 73.33 H new ATOM 0 HG11 VAL A 46 7.022 18.878 -14.494 1.00 43.12 H new ATOM 0 HG12 VAL A 46 6.131 20.162 -13.644 1.00 43.12 H new ATOM 0 HG13 VAL A 46 5.470 18.511 -13.706 1.00 43.12 H new ATOM 0 HG21 VAL A 46 6.205 18.016 -16.661 1.00 42.33 H new ATOM 0 HG22 VAL A 46 4.619 17.616 -15.962 1.00 42.33 H new ATOM 0 HG23 VAL A 46 4.721 18.675 -17.388 1.00 42.33 H new ATOM 641 N THR A 47 4.271 21.526 -13.267 1.00 12.41 N ATOM 642 CA THR A 47 4.422 22.767 -12.517 1.00 20.44 C ATOM 643 C THR A 47 5.523 22.645 -11.469 1.00 35.32 C ATOM 644 O THR A 47 5.559 21.681 -10.704 1.00 43.41 O ATOM 645 CB THR A 47 3.107 23.165 -11.820 1.00 5.42 C ATOM 646 OG1 THR A 47 1.988 22.754 -12.613 1.00 3.41 O ATOM 647 CG2 THR A 47 3.050 24.668 -11.593 1.00 12.54 C ATOM 0 H THR A 47 4.366 20.680 -12.706 1.00 12.41 H new ATOM 0 HA THR A 47 4.692 23.541 -13.236 1.00 20.44 H new ATOM 0 HB THR A 47 3.068 22.665 -10.852 1.00 5.42 H new ATOM 0 HG1 THR A 47 2.112 23.058 -13.536 1.00 3.41 H new ATOM 0 HG21 THR A 47 2.113 24.926 -11.100 1.00 12.54 H new ATOM 0 HG22 THR A 47 3.887 24.973 -10.965 1.00 12.54 H new ATOM 0 HG23 THR A 47 3.109 25.183 -12.552 1.00 12.54 H new ATOM 655 N GLU A 48 6.417 23.628 -11.440 1.00 20.34 N ATOM 656 CA GLU A 48 7.519 23.629 -10.484 1.00 72.24 C ATOM 657 C GLU A 48 7.396 24.800 -9.514 1.00 21.45 C ATOM 658 O GLU A 48 7.797 24.703 -8.354 1.00 21.12 O ATOM 659 CB GLU A 48 8.859 23.699 -11.219 1.00 5.24 C ATOM 660 CG GLU A 48 8.965 22.733 -12.387 1.00 2.23 C ATOM 661 CD GLU A 48 10.399 22.498 -12.821 1.00 71.21 C ATOM 662 OE1 GLU A 48 11.267 23.325 -12.472 1.00 42.13 O ATOM 663 OE2 GLU A 48 10.653 21.487 -13.509 1.00 55.54 O ATOM 0 H GLU A 48 6.400 24.433 -12.066 1.00 20.34 H new ATOM 0 HA GLU A 48 7.474 22.701 -9.913 1.00 72.24 H new ATOM 0 HB2 GLU A 48 9.011 24.715 -11.584 1.00 5.24 H new ATOM 0 HB3 GLU A 48 9.662 23.491 -10.512 1.00 5.24 H new ATOM 0 HG2 GLU A 48 8.513 21.781 -12.109 1.00 2.23 H new ATOM 0 HG3 GLU A 48 8.394 23.123 -13.229 1.00 2.23 H new ATOM 670 N SER A 49 6.839 25.906 -9.997 1.00 23.41 N ATOM 671 CA SER A 49 6.667 27.097 -9.174 1.00 43.22 C ATOM 672 C SER A 49 5.755 26.810 -7.986 1.00 21.35 C ATOM 673 O SER A 49 5.422 25.657 -7.709 1.00 55.25 O ATOM 674 CB SER A 49 6.089 28.241 -10.010 1.00 64.21 C ATOM 675 OG SER A 49 6.772 29.456 -9.754 1.00 23.35 O ATOM 0 H SER A 49 6.499 26.002 -10.954 1.00 23.41 H new ATOM 0 HA SER A 49 7.646 27.391 -8.795 1.00 43.22 H new ATOM 0 HB2 SER A 49 6.163 27.995 -11.069 1.00 64.21 H new ATOM 0 HB3 SER A 49 5.029 28.361 -9.784 1.00 64.21 H new ATOM 0 HG SER A 49 6.385 30.171 -10.302 1.00 23.35 H new ATOM 681 N ASP A 50 5.356 27.866 -7.286 1.00 35.34 N ATOM 682 CA ASP A 50 4.481 27.729 -6.127 1.00 30.42 C ATOM 683 C ASP A 50 3.014 27.774 -6.544 1.00 44.33 C ATOM 684 O ASP A 50 2.119 27.834 -5.701 1.00 41.43 O ATOM 685 CB ASP A 50 4.769 28.834 -5.110 1.00 3.02 C ATOM 686 CG ASP A 50 5.227 28.286 -3.773 1.00 22.53 C ATOM 687 OD1 ASP A 50 4.461 27.520 -3.151 1.00 54.10 O ATOM 688 OD2 ASP A 50 6.353 28.621 -3.348 1.00 55.03 O ATOM 0 H ASP A 50 5.624 28.826 -7.501 1.00 35.34 H new ATOM 0 HA ASP A 50 4.679 26.761 -5.666 1.00 30.42 H new ATOM 0 HB2 ASP A 50 5.535 29.499 -5.508 1.00 3.02 H new ATOM 0 HB3 ASP A 50 3.870 29.433 -4.965 1.00 3.02 H new ATOM 693 N LYS A 51 2.775 27.747 -7.851 1.00 65.41 N ATOM 694 CA LYS A 51 1.418 27.785 -8.382 1.00 61.42 C ATOM 695 C LYS A 51 0.930 26.382 -8.730 1.00 24.21 C ATOM 696 O LYS A 51 0.018 26.214 -9.539 1.00 31.30 O ATOM 697 CB LYS A 51 1.359 28.679 -9.623 1.00 33.23 C ATOM 698 CG LYS A 51 0.374 29.829 -9.497 1.00 64.30 C ATOM 699 CD LYS A 51 1.068 31.174 -9.634 1.00 32.21 C ATOM 700 CE LYS A 51 1.838 31.535 -8.373 1.00 35.02 C ATOM 701 NZ LYS A 51 0.972 32.218 -7.371 1.00 64.04 N ATOM 0 H LYS A 51 3.504 27.699 -8.562 1.00 65.41 H new ATOM 0 HA LYS A 51 0.765 28.197 -7.613 1.00 61.42 H new ATOM 0 HB2 LYS A 51 2.353 29.082 -9.818 1.00 33.23 H new ATOM 0 HB3 LYS A 51 1.087 28.071 -10.486 1.00 33.23 H new ATOM 0 HG2 LYS A 51 -0.396 29.736 -10.263 1.00 64.30 H new ATOM 0 HG3 LYS A 51 -0.129 29.775 -8.532 1.00 64.30 H new ATOM 0 HD2 LYS A 51 1.751 31.147 -10.483 1.00 32.21 H new ATOM 0 HD3 LYS A 51 0.328 31.947 -9.844 1.00 32.21 H new ATOM 0 HE2 LYS A 51 2.259 30.631 -7.933 1.00 35.02 H new ATOM 0 HE3 LYS A 51 2.675 32.183 -8.632 1.00 35.02 H new ATOM 0 HZ1 LYS A 51 1.533 32.448 -6.526 1.00 64.04 H new ATOM 0 HZ2 LYS A 51 0.590 33.094 -7.782 1.00 64.04 H new ATOM 0 HZ3 LYS A 51 0.187 31.590 -7.105 1.00 64.04 H new ATOM 715 N VAL A 52 1.543 25.377 -8.112 1.00 64.12 N ATOM 716 CA VAL A 52 1.170 23.989 -8.355 1.00 33.45 C ATOM 717 C VAL A 52 -0.204 23.679 -7.770 1.00 2.12 C ATOM 718 O VAL A 52 -0.893 24.569 -7.272 1.00 65.23 O ATOM 719 CB VAL A 52 2.202 23.016 -7.754 1.00 2.42 C ATOM 720 CG1 VAL A 52 3.590 23.304 -8.305 1.00 64.44 C ATOM 721 CG2 VAL A 52 2.195 23.103 -6.235 1.00 55.21 C ATOM 0 H VAL A 52 2.300 25.499 -7.439 1.00 64.12 H new ATOM 0 HA VAL A 52 1.141 23.854 -9.436 1.00 33.45 H new ATOM 0 HB VAL A 52 1.927 22.000 -8.038 1.00 2.42 H new ATOM 0 HG11 VAL A 52 4.306 22.607 -7.869 1.00 64.44 H new ATOM 0 HG12 VAL A 52 3.583 23.187 -9.389 1.00 64.44 H new ATOM 0 HG13 VAL A 52 3.877 24.325 -8.052 1.00 64.44 H new ATOM 0 HG21 VAL A 52 2.930 22.409 -5.827 1.00 55.21 H new ATOM 0 HG22 VAL A 52 2.445 24.118 -5.928 1.00 55.21 H new ATOM 0 HG23 VAL A 52 1.205 22.844 -5.860 1.00 55.21 H new ATOM 731 N ASN A 53 -0.596 22.411 -7.833 1.00 63.30 N ATOM 732 CA ASN A 53 -1.888 21.983 -7.309 1.00 61.15 C ATOM 733 C ASN A 53 -1.963 22.201 -5.801 1.00 52.54 C ATOM 734 O ASN A 53 -1.201 21.608 -5.038 1.00 2.51 O ATOM 735 CB ASN A 53 -2.130 20.508 -7.635 1.00 75.21 C ATOM 736 CG ASN A 53 -3.605 20.179 -7.763 1.00 74.11 C ATOM 737 OD1 ASN A 53 -4.459 20.882 -7.222 1.00 42.21 O ATOM 738 ND2 ASN A 53 -3.912 19.105 -8.482 1.00 23.14 N ATOM 0 H ASN A 53 -0.038 21.662 -8.242 1.00 63.30 H new ATOM 0 HA ASN A 53 -2.662 22.585 -7.784 1.00 61.15 H new ATOM 0 HB2 ASN A 53 -1.622 20.256 -8.566 1.00 75.21 H new ATOM 0 HB3 ASN A 53 -1.689 19.889 -6.854 1.00 75.21 H new ATOM 0 HD21 ASN A 53 -4.888 18.834 -8.603 1.00 23.14 H new ATOM 0 HD22 ASN A 53 -3.172 18.551 -8.913 1.00 23.14 H new ATOM 745 N LYS A 54 -2.888 23.056 -5.379 1.00 11.55 N ATOM 746 CA LYS A 54 -3.066 23.353 -3.962 1.00 50.21 C ATOM 747 C LYS A 54 -3.423 22.092 -3.183 1.00 21.45 C ATOM 748 O LYS A 54 -3.269 22.040 -1.962 1.00 33.51 O ATOM 749 CB LYS A 54 -4.159 24.408 -3.774 1.00 61.12 C ATOM 750 CG LYS A 54 -3.942 25.663 -4.602 1.00 72.44 C ATOM 751 CD LYS A 54 -5.255 26.212 -5.136 1.00 5.34 C ATOM 752 CE LYS A 54 -5.872 25.280 -6.167 1.00 25.23 C ATOM 753 NZ LYS A 54 -7.358 25.265 -6.081 1.00 72.55 N ATOM 0 H LYS A 54 -3.526 23.556 -5.998 1.00 11.55 H new ATOM 0 HA LYS A 54 -2.124 23.742 -3.577 1.00 50.21 H new ATOM 0 HB2 LYS A 54 -5.123 23.972 -4.037 1.00 61.12 H new ATOM 0 HB3 LYS A 54 -4.210 24.682 -2.720 1.00 61.12 H new ATOM 0 HG2 LYS A 54 -3.450 26.421 -3.993 1.00 72.44 H new ATOM 0 HG3 LYS A 54 -3.274 25.440 -5.434 1.00 72.44 H new ATOM 0 HD2 LYS A 54 -5.953 26.356 -4.311 1.00 5.34 H new ATOM 0 HD3 LYS A 54 -5.085 27.191 -5.585 1.00 5.34 H new ATOM 0 HE2 LYS A 54 -5.569 25.592 -7.166 1.00 25.23 H new ATOM 0 HE3 LYS A 54 -5.489 24.270 -6.019 1.00 25.23 H new ATOM 0 HZ1 LYS A 54 -7.741 24.618 -6.800 1.00 72.55 H new ATOM 0 HZ2 LYS A 54 -7.648 24.943 -5.136 1.00 72.55 H new ATOM 0 HZ3 LYS A 54 -7.725 26.224 -6.247 1.00 72.55 H new ATOM 767 N CYS A 55 -3.899 21.076 -3.895 1.00 64.02 N ATOM 768 CA CYS A 55 -4.276 19.814 -3.271 1.00 34.20 C ATOM 769 C CYS A 55 -3.129 19.256 -2.434 1.00 62.11 C ATOM 770 O CYS A 55 -1.952 19.453 -2.739 1.00 13.35 O ATOM 771 CB CYS A 55 -4.686 18.796 -4.337 1.00 54.12 C ATOM 772 SG CYS A 55 -6.445 18.325 -4.278 1.00 71.02 S ATOM 0 H CYS A 55 -4.033 21.103 -4.906 1.00 64.02 H new ATOM 0 HA CYS A 55 -5.124 20.003 -2.613 1.00 34.20 H new ATOM 0 HB2 CYS A 55 -4.464 19.208 -5.322 1.00 54.12 H new ATOM 0 HB3 CYS A 55 -4.077 17.900 -4.221 1.00 54.12 H new ATOM 777 N PRO A 56 -3.477 18.542 -1.354 1.00 33.43 N ATOM 778 CA PRO A 56 -2.492 17.940 -0.451 1.00 24.40 C ATOM 779 C PRO A 56 -1.745 16.778 -1.099 1.00 13.50 C ATOM 780 O PRO A 56 -2.122 16.282 -2.160 1.00 74.35 O ATOM 781 CB PRO A 56 -3.341 17.442 0.721 1.00 74.42 C ATOM 782 CG PRO A 56 -4.696 17.224 0.141 1.00 71.44 C ATOM 783 CD PRO A 56 -4.861 18.266 -0.930 1.00 44.24 C ATOM 0 HA PRO A 56 -1.717 18.650 -0.162 1.00 24.40 H new ATOM 0 HB2 PRO A 56 -2.936 16.520 1.139 1.00 74.42 H new ATOM 0 HB3 PRO A 56 -3.369 18.173 1.529 1.00 74.42 H new ATOM 0 HG2 PRO A 56 -4.786 16.220 -0.274 1.00 71.44 H new ATOM 0 HG3 PRO A 56 -5.468 17.323 0.904 1.00 71.44 H new ATOM 0 HD2 PRO A 56 -5.469 17.899 -1.757 1.00 44.24 H new ATOM 0 HD3 PRO A 56 -5.350 19.162 -0.547 1.00 44.24 H new ATOM 791 N PRO A 57 -0.661 16.334 -0.447 1.00 63.31 N ATOM 792 CA PRO A 57 0.161 15.225 -0.942 1.00 33.34 C ATOM 793 C PRO A 57 -0.562 13.885 -0.855 1.00 23.31 C ATOM 794 O PRO A 57 -1.727 13.821 -0.466 1.00 14.43 O ATOM 795 CB PRO A 57 1.375 15.239 -0.009 1.00 54.22 C ATOM 796 CG PRO A 57 0.881 15.872 1.246 1.00 73.31 C ATOM 797 CD PRO A 57 -0.153 16.879 0.823 1.00 20.31 C ATOM 0 HA PRO A 57 0.415 15.344 -1.995 1.00 33.34 H new ATOM 0 HB2 PRO A 57 1.744 14.230 0.175 1.00 54.22 H new ATOM 0 HB3 PRO A 57 2.200 15.806 -0.441 1.00 54.22 H new ATOM 0 HG2 PRO A 57 0.450 15.127 1.915 1.00 73.31 H new ATOM 0 HG3 PRO A 57 1.696 16.353 1.787 1.00 73.31 H new ATOM 0 HD2 PRO A 57 -0.946 16.976 1.564 1.00 20.31 H new ATOM 0 HD3 PRO A 57 0.282 17.870 0.690 1.00 20.31 H new ATOM 805 N ALA A 58 0.138 12.816 -1.220 1.00 24.53 N ATOM 806 CA ALA A 58 -0.436 11.476 -1.180 1.00 40.44 C ATOM 807 C ALA A 58 0.552 10.472 -0.598 1.00 4.05 C ATOM 808 O ALA A 58 1.298 9.824 -1.332 1.00 13.24 O ATOM 809 CB ALA A 58 -0.868 11.046 -2.574 1.00 51.44 C ATOM 0 H ALA A 58 1.104 12.852 -1.547 1.00 24.53 H new ATOM 0 HA ALA A 58 -1.311 11.502 -0.531 1.00 40.44 H new ATOM 0 HB1 ALA A 58 -1.295 10.044 -2.530 1.00 51.44 H new ATOM 0 HB2 ALA A 58 -1.616 11.742 -2.954 1.00 51.44 H new ATOM 0 HB3 ALA A 58 -0.004 11.043 -3.238 1.00 51.44 H new ATOM 815 N GLU A 59 0.553 10.349 0.726 1.00 32.02 N ATOM 816 CA GLU A 59 1.452 9.424 1.406 1.00 34.14 C ATOM 817 C GLU A 59 0.711 8.640 2.486 1.00 75.24 C ATOM 818 O GLU A 59 -0.491 8.396 2.375 1.00 45.30 O ATOM 819 CB GLU A 59 2.626 10.183 2.028 1.00 71.03 C ATOM 820 CG GLU A 59 3.975 9.806 1.438 1.00 54.21 C ATOM 821 CD GLU A 59 5.137 10.294 2.281 1.00 52.22 C ATOM 822 OE1 GLU A 59 5.035 11.404 2.845 1.00 71.11 O ATOM 823 OE2 GLU A 59 6.148 9.567 2.376 1.00 14.52 O ATOM 0 H GLU A 59 -0.058 10.878 1.348 1.00 32.02 H new ATOM 0 HA GLU A 59 1.834 8.720 0.667 1.00 34.14 H new ATOM 0 HB2 GLU A 59 2.467 11.253 1.895 1.00 71.03 H new ATOM 0 HB3 GLU A 59 2.642 9.994 3.101 1.00 71.03 H new ATOM 0 HG2 GLU A 59 4.034 8.722 1.338 1.00 54.21 H new ATOM 0 HG3 GLU A 59 4.058 10.224 0.435 1.00 54.21 H new