USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 364 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 26 SER OG : rot 65:sc= -0.168! USER MOD Set 1.2: A 49 THR OG1 : rot -67:sc= 0.503! USER MOD Set 2.1: A 44 SER OG : rot -92:sc= 0.228 USER MOD Set 2.2: A 47 THR OG1 : rot -87:sc= 0.824 USER MOD Set 3.1: A 17 THR OG1 : rot 170:sc= 0.0105 USER MOD Set 3.2: A 33 ASN : amide:sc= -0.386 K(o=0.031,f=-8.5!) USER MOD Set 3.3: A 36 ASN : amide:sc= 0.407 K(o=0.031,f=-0.75) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0598 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 0:sc= -1.38 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -3.61! C(o=-3.6!,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 5:sc= 0.609 USER MOD Single : A 31 TYR OH : rot 180:sc= -0.0038 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -4.36! C(o=-4.4!,f=-13!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -8.66! C(o=-8.7!,f=-10!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 3.865 8.599 0.290 1.00 0.00 N ATOM 59 CA SER A 5 3.052 7.734 -0.610 1.00 0.00 C ATOM 60 C SER A 5 3.947 6.647 -1.211 1.00 0.00 C ATOM 61 O SER A 5 5.150 6.795 -1.290 1.00 0.00 O ATOM 62 CB SER A 5 2.455 8.584 -1.733 1.00 0.00 C ATOM 63 OG SER A 5 2.061 7.737 -2.805 1.00 0.00 O ATOM 0 HA SER A 5 2.246 7.270 -0.041 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.597 9.145 -1.363 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.187 9.313 -2.081 1.00 0.00 H new ATOM 0 HG SER A 5 1.677 8.279 -3.526 1.00 0.00 H new ATOM 69 N VAL A 6 3.370 5.555 -1.635 1.00 0.00 N ATOM 70 CA VAL A 6 4.193 4.462 -2.229 1.00 0.00 C ATOM 71 C VAL A 6 3.878 4.336 -3.716 1.00 0.00 C ATOM 72 O VAL A 6 2.931 4.907 -4.217 1.00 0.00 O ATOM 73 CB VAL A 6 3.871 3.142 -1.529 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.404 2.783 -1.759 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.758 2.025 -2.085 1.00 0.00 C ATOM 0 H VAL A 6 2.367 5.373 -1.596 1.00 0.00 H new ATOM 0 HA VAL A 6 5.250 4.695 -2.099 1.00 0.00 H new ATOM 0 HB VAL A 6 4.058 3.253 -0.461 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.177 1.841 -1.259 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.769 3.571 -1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.218 2.680 -2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.522 1.088 -1.581 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.579 1.917 -3.155 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.806 2.274 -1.916 1.00 0.00 H new ATOM 85 N ASP A 7 4.670 3.583 -4.422 1.00 0.00 N ATOM 86 CA ASP A 7 4.431 3.403 -5.881 1.00 0.00 C ATOM 87 C ASP A 7 3.798 2.030 -6.120 1.00 0.00 C ATOM 88 O ASP A 7 4.115 1.066 -5.450 1.00 0.00 O ATOM 89 CB ASP A 7 5.761 3.495 -6.633 1.00 0.00 C ATOM 90 CG ASP A 7 5.500 3.454 -8.139 1.00 0.00 C ATOM 91 OD1 ASP A 7 4.499 4.007 -8.563 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.307 2.869 -8.844 1.00 0.00 O ATOM 0 H ASP A 7 5.477 3.081 -4.051 1.00 0.00 H new ATOM 0 HA ASP A 7 3.761 4.183 -6.243 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.278 4.417 -6.368 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.412 2.670 -6.344 1.00 0.00 H new ATOM 97 N CYS A 8 2.901 1.932 -7.061 1.00 0.00 N ATOM 98 CA CYS A 8 2.244 0.622 -7.333 1.00 0.00 C ATOM 99 C CYS A 8 1.890 0.523 -8.819 1.00 0.00 C ATOM 100 O CYS A 8 0.752 0.303 -9.182 1.00 0.00 O ATOM 101 CB CYS A 8 0.965 0.519 -6.499 1.00 0.00 C ATOM 102 SG CYS A 8 1.298 1.080 -4.810 1.00 0.00 S ATOM 0 H CYS A 8 2.594 2.703 -7.654 1.00 0.00 H new ATOM 0 HA CYS A 8 2.923 -0.188 -7.069 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.177 1.125 -6.946 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.608 -0.511 -6.488 1.00 0.00 H new ATOM 107 N SER A 9 2.856 0.686 -9.682 1.00 0.00 N ATOM 108 CA SER A 9 2.569 0.603 -11.145 1.00 0.00 C ATOM 109 C SER A 9 2.737 -0.838 -11.624 1.00 0.00 C ATOM 110 O SER A 9 2.794 -1.108 -12.807 1.00 0.00 O ATOM 111 CB SER A 9 3.538 1.509 -11.905 1.00 0.00 C ATOM 112 OG SER A 9 2.849 2.674 -12.340 1.00 0.00 O ATOM 0 H SER A 9 3.829 0.873 -9.439 1.00 0.00 H new ATOM 0 HA SER A 9 1.545 0.926 -11.330 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.374 1.786 -11.263 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.955 0.978 -12.761 1.00 0.00 H new ATOM 0 HG SER A 9 3.468 3.258 -12.826 1.00 0.00 H new ATOM 118 N GLU A 10 2.816 -1.766 -10.713 1.00 0.00 N ATOM 119 CA GLU A 10 2.981 -3.192 -11.116 1.00 0.00 C ATOM 120 C GLU A 10 1.866 -4.036 -10.491 1.00 0.00 C ATOM 121 O GLU A 10 1.713 -5.203 -10.795 1.00 0.00 O ATOM 122 CB GLU A 10 4.341 -3.701 -10.633 1.00 0.00 C ATOM 123 CG GLU A 10 5.415 -2.651 -10.932 1.00 0.00 C ATOM 124 CD GLU A 10 5.826 -1.956 -9.632 1.00 0.00 C ATOM 125 OE1 GLU A 10 5.661 -2.557 -8.584 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.299 -0.834 -9.708 1.00 0.00 O ATOM 0 H GLU A 10 2.774 -1.600 -9.707 1.00 0.00 H new ATOM 0 HA GLU A 10 2.926 -3.272 -12.202 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.305 -3.906 -9.563 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.587 -4.640 -11.129 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.282 -3.124 -11.394 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.034 -1.918 -11.644 1.00 0.00 H new ATOM 133 N TYR A 11 1.086 -3.457 -9.619 1.00 0.00 N ATOM 134 CA TYR A 11 -0.008 -4.206 -8.974 1.00 0.00 C ATOM 135 C TYR A 11 -1.223 -4.239 -9.914 1.00 0.00 C ATOM 136 O TYR A 11 -1.338 -3.423 -10.807 1.00 0.00 O ATOM 137 CB TYR A 11 -0.347 -3.504 -7.658 1.00 0.00 C ATOM 138 CG TYR A 11 0.882 -3.514 -6.776 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.817 -2.477 -6.869 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.089 -4.560 -5.866 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.956 -2.484 -6.056 1.00 0.00 C ATOM 142 CE2 TYR A 11 2.229 -4.567 -5.052 1.00 0.00 C ATOM 143 CZ TYR A 11 3.163 -3.529 -5.148 1.00 0.00 C ATOM 144 OH TYR A 11 4.285 -3.535 -4.346 1.00 0.00 O ATOM 0 H TYR A 11 1.169 -2.483 -9.328 1.00 0.00 H new ATOM 0 HA TYR A 11 0.286 -5.235 -8.768 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.669 -2.480 -7.847 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.174 -4.011 -7.161 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.659 -1.670 -7.569 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.369 -5.361 -5.792 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.676 -1.682 -6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.387 -5.373 -4.351 1.00 0.00 H new ATOM 0 HH TYR A 11 4.828 -2.742 -4.537 1.00 0.00 H new ATOM 154 N PRO A 12 -2.075 -5.207 -9.698 1.00 0.00 N ATOM 155 CA PRO A 12 -1.910 -6.181 -8.607 1.00 0.00 C ATOM 156 C PRO A 12 -0.820 -7.212 -8.922 1.00 0.00 C ATOM 157 O PRO A 12 -0.420 -7.393 -10.055 1.00 0.00 O ATOM 158 CB PRO A 12 -3.273 -6.867 -8.526 1.00 0.00 C ATOM 159 CG PRO A 12 -3.931 -6.678 -9.914 1.00 0.00 C ATOM 160 CD PRO A 12 -3.272 -5.434 -10.534 1.00 0.00 C ATOM 0 HA PRO A 12 -1.605 -5.702 -7.676 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.163 -7.925 -8.287 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.886 -6.425 -7.741 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.775 -7.555 -10.542 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.008 -6.542 -9.819 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.004 -5.603 -11.577 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.942 -4.575 -10.512 1.00 0.00 H new ATOM 168 N LYS A 13 -0.353 -7.894 -7.910 1.00 0.00 N ATOM 169 CA LYS A 13 0.698 -8.930 -8.105 1.00 0.00 C ATOM 170 C LYS A 13 0.170 -10.258 -7.552 1.00 0.00 C ATOM 171 O LYS A 13 -0.517 -10.274 -6.550 1.00 0.00 O ATOM 172 CB LYS A 13 1.966 -8.526 -7.348 1.00 0.00 C ATOM 173 CG LYS A 13 2.115 -7.002 -7.337 1.00 0.00 C ATOM 174 CD LYS A 13 3.481 -6.620 -7.912 1.00 0.00 C ATOM 175 CE LYS A 13 4.560 -6.822 -6.847 1.00 0.00 C ATOM 176 NZ LYS A 13 5.899 -6.873 -7.501 1.00 0.00 N ATOM 0 H LYS A 13 -0.661 -7.774 -6.945 1.00 0.00 H new ATOM 0 HA LYS A 13 0.937 -9.030 -9.164 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.923 -8.901 -6.326 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.838 -8.980 -7.818 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.320 -6.544 -7.925 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.018 -6.624 -6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.702 -7.230 -8.788 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.471 -5.581 -8.241 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.528 -6.008 -6.122 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.376 -7.745 -6.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.634 -7.010 -6.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.926 -7.664 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.073 -5.981 -8.006 1.00 0.00 H new ATOM 190 N PRO A 14 0.491 -11.337 -8.223 1.00 0.00 N ATOM 191 CA PRO A 14 0.041 -12.684 -7.818 1.00 0.00 C ATOM 192 C PRO A 14 0.888 -13.223 -6.662 1.00 0.00 C ATOM 193 O PRO A 14 0.860 -14.397 -6.352 1.00 0.00 O ATOM 194 CB PRO A 14 0.238 -13.520 -9.084 1.00 0.00 C ATOM 195 CG PRO A 14 1.294 -12.779 -9.935 1.00 0.00 C ATOM 196 CD PRO A 14 1.315 -11.319 -9.451 1.00 0.00 C ATOM 0 HA PRO A 14 -0.987 -12.698 -7.457 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.575 -14.527 -8.836 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.699 -13.623 -9.631 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.275 -13.239 -9.818 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.042 -12.831 -10.994 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.331 -10.981 -9.245 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.900 -10.644 -10.200 1.00 0.00 H new ATOM 204 N ALA A 15 1.636 -12.371 -6.024 1.00 0.00 N ATOM 205 CA ALA A 15 2.484 -12.824 -4.885 1.00 0.00 C ATOM 206 C ALA A 15 2.788 -11.636 -3.965 1.00 0.00 C ATOM 207 O ALA A 15 3.734 -10.903 -4.176 1.00 0.00 O ATOM 208 CB ALA A 15 3.795 -13.398 -5.425 1.00 0.00 C ATOM 0 H ALA A 15 1.698 -11.376 -6.241 1.00 0.00 H new ATOM 0 HA ALA A 15 1.954 -13.591 -4.321 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.417 -13.730 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.580 -14.244 -6.078 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.324 -12.630 -5.989 1.00 0.00 H new ATOM 214 N CYS A 16 1.995 -11.439 -2.944 1.00 0.00 N ATOM 215 CA CYS A 16 2.248 -10.297 -2.017 1.00 0.00 C ATOM 216 C CYS A 16 3.353 -10.675 -1.031 1.00 0.00 C ATOM 217 O CYS A 16 3.284 -11.688 -0.364 1.00 0.00 O ATOM 218 CB CYS A 16 0.970 -9.963 -1.240 1.00 0.00 C ATOM 219 SG CYS A 16 -0.251 -9.258 -2.373 1.00 0.00 S ATOM 0 H CYS A 16 1.187 -12.017 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 16 2.555 -9.427 -2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.571 -10.862 -0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.191 -9.257 -0.440 1.00 0.00 H new ATOM 224 N THR A 17 4.374 -9.866 -0.930 1.00 0.00 N ATOM 225 CA THR A 17 5.480 -10.183 0.017 1.00 0.00 C ATOM 226 C THR A 17 4.883 -10.570 1.369 1.00 0.00 C ATOM 227 O THR A 17 3.693 -10.468 1.585 1.00 0.00 O ATOM 228 CB THR A 17 6.380 -8.957 0.187 1.00 0.00 C ATOM 229 OG1 THR A 17 5.594 -7.775 0.089 1.00 0.00 O ATOM 230 CG2 THR A 17 7.449 -8.953 -0.906 1.00 0.00 C ATOM 0 H THR A 17 4.489 -9.003 -1.461 1.00 0.00 H new ATOM 0 HA THR A 17 6.072 -11.010 -0.375 1.00 0.00 H new ATOM 0 HB THR A 17 6.862 -8.992 1.164 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.133 -7.001 0.356 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.090 -8.080 -0.785 1.00 0.00 H new ATOM 0 HG22 THR A 17 8.051 -9.858 -0.829 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.969 -8.918 -1.884 1.00 0.00 H new ATOM 238 N LEU A 18 5.697 -11.017 2.285 1.00 0.00 N ATOM 239 CA LEU A 18 5.162 -11.412 3.616 1.00 0.00 C ATOM 240 C LEU A 18 5.474 -10.318 4.640 1.00 0.00 C ATOM 241 O LEU A 18 4.817 -10.206 5.656 1.00 0.00 O ATOM 242 CB LEU A 18 5.808 -12.728 4.058 1.00 0.00 C ATOM 243 CG LEU A 18 7.266 -12.474 4.450 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.331 -12.007 5.904 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.069 -13.769 4.295 1.00 0.00 C ATOM 0 H LEU A 18 6.705 -11.125 2.170 1.00 0.00 H new ATOM 0 HA LEU A 18 4.082 -11.544 3.547 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.261 -13.149 4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.759 -13.459 3.251 1.00 0.00 H new ATOM 0 HG LEU A 18 7.686 -11.704 3.802 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.369 -11.826 6.182 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.760 -11.085 6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.910 -12.776 6.552 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.107 -13.589 4.574 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.648 -14.538 4.942 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.024 -14.103 3.258 1.00 0.00 H new ATOM 257 N GLU A 19 6.470 -9.512 4.382 1.00 0.00 N ATOM 258 CA GLU A 19 6.818 -8.426 5.344 1.00 0.00 C ATOM 259 C GLU A 19 5.533 -7.759 5.833 1.00 0.00 C ATOM 260 O GLU A 19 4.706 -7.339 5.047 1.00 0.00 O ATOM 261 CB GLU A 19 7.697 -7.386 4.645 1.00 0.00 C ATOM 262 CG GLU A 19 9.087 -7.974 4.400 1.00 0.00 C ATOM 263 CD GLU A 19 9.405 -7.923 2.904 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.626 -6.833 2.403 1.00 0.00 O ATOM 265 OE2 GLU A 19 9.423 -8.974 2.285 1.00 0.00 O ATOM 0 H GLU A 19 7.056 -9.559 3.549 1.00 0.00 H new ATOM 0 HA GLU A 19 7.360 -8.847 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.244 -7.089 3.699 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.773 -6.488 5.258 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.835 -7.414 4.961 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.126 -9.003 4.756 1.00 0.00 H new ATOM 272 N TYR A 20 5.347 -7.666 7.119 1.00 0.00 N ATOM 273 CA TYR A 20 4.103 -7.034 7.637 1.00 0.00 C ATOM 274 C TYR A 20 4.302 -5.528 7.802 1.00 0.00 C ATOM 275 O TYR A 20 4.845 -5.063 8.785 1.00 0.00 O ATOM 276 CB TYR A 20 3.729 -7.640 8.988 1.00 0.00 C ATOM 277 CG TYR A 20 2.476 -6.965 9.489 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.312 -6.991 8.711 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.477 -6.306 10.724 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.149 -6.360 9.166 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.314 -5.673 11.180 1.00 0.00 C ATOM 282 CZ TYR A 20 0.151 -5.700 10.402 1.00 0.00 C ATOM 283 OH TYR A 20 -0.996 -5.076 10.852 1.00 0.00 O ATOM 0 H TYR A 20 5.998 -7.998 7.830 1.00 0.00 H new ATOM 0 HA TYR A 20 3.302 -7.216 6.921 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.567 -8.713 8.889 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.542 -7.505 9.701 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.312 -7.499 7.758 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.374 -6.286 11.325 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.749 -6.382 8.566 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.315 -5.164 12.132 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.825 -4.667 11.726 1.00 0.00 H new ATOM 293 N ARG A 21 3.842 -4.764 6.853 1.00 0.00 N ATOM 294 CA ARG A 21 3.972 -3.285 6.947 1.00 0.00 C ATOM 295 C ARG A 21 2.600 -2.669 6.663 1.00 0.00 C ATOM 296 O ARG A 21 2.230 -2.484 5.522 1.00 0.00 O ATOM 297 CB ARG A 21 4.985 -2.791 5.913 1.00 0.00 C ATOM 298 CG ARG A 21 6.238 -3.667 5.971 1.00 0.00 C ATOM 299 CD ARG A 21 7.483 -2.795 5.794 1.00 0.00 C ATOM 300 NE ARG A 21 8.530 -3.223 6.765 1.00 0.00 N ATOM 301 CZ ARG A 21 8.933 -2.400 7.695 1.00 0.00 C ATOM 302 NH1 ARG A 21 9.827 -1.492 7.420 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.442 -2.489 8.900 1.00 0.00 N ATOM 0 H ARG A 21 3.378 -5.103 6.010 1.00 0.00 H new ATOM 0 HA ARG A 21 4.317 -2.997 7.940 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.549 -2.826 4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.245 -1.751 6.111 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.283 -4.193 6.925 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.200 -4.426 5.190 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.859 -2.882 4.775 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.231 -1.746 5.952 1.00 0.00 H new ATOM 0 HE ARG A 21 8.931 -4.159 6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.212 -1.424 6.478 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.141 -0.849 8.147 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.744 -3.201 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.756 -1.847 9.627 1.00 0.00 H new ATOM 317 N PRO A 22 1.874 -2.385 7.710 1.00 0.00 N ATOM 318 CA PRO A 22 0.522 -1.818 7.593 1.00 0.00 C ATOM 319 C PRO A 22 0.577 -0.386 7.079 1.00 0.00 C ATOM 320 O PRO A 22 0.919 0.525 7.801 1.00 0.00 O ATOM 321 CB PRO A 22 -0.028 -1.891 9.024 1.00 0.00 C ATOM 322 CG PRO A 22 1.200 -1.990 9.955 1.00 0.00 C ATOM 323 CD PRO A 22 2.341 -2.570 9.100 1.00 0.00 C ATOM 0 HA PRO A 22 -0.108 -2.353 6.882 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.623 -1.008 9.258 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.680 -2.756 9.147 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.469 -1.010 10.350 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.989 -2.632 10.810 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.280 -2.046 9.279 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.515 -3.622 9.326 1.00 0.00 H new ATOM 331 N LEU A 23 0.233 -0.176 5.833 1.00 0.00 N ATOM 332 CA LEU A 23 0.260 1.204 5.283 1.00 0.00 C ATOM 333 C LEU A 23 -1.159 1.760 5.332 1.00 0.00 C ATOM 334 O LEU A 23 -2.080 1.184 4.785 1.00 0.00 O ATOM 335 CB LEU A 23 0.754 1.176 3.833 1.00 0.00 C ATOM 336 CG LEU A 23 1.935 0.211 3.706 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.936 -0.415 2.313 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.244 0.975 3.915 1.00 0.00 C ATOM 0 H LEU A 23 -0.064 -0.900 5.179 1.00 0.00 H new ATOM 0 HA LEU A 23 0.933 1.830 5.868 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.054 0.866 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.055 2.176 3.522 1.00 0.00 H new ATOM 0 HG LEU A 23 1.843 -0.572 4.459 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.777 -1.102 2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.005 -0.960 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.027 0.369 1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.085 0.287 3.825 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.333 1.758 3.162 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.248 1.425 4.908 1.00 0.00 H new ATOM 350 N CYS A 24 -1.350 2.861 6.002 1.00 0.00 N ATOM 351 CA CYS A 24 -2.719 3.429 6.100 1.00 0.00 C ATOM 352 C CYS A 24 -2.974 4.371 4.938 1.00 0.00 C ATOM 353 O CYS A 24 -2.340 5.399 4.802 1.00 0.00 O ATOM 354 CB CYS A 24 -2.867 4.174 7.420 1.00 0.00 C ATOM 355 SG CYS A 24 -3.208 2.974 8.696 1.00 0.00 S ATOM 0 H CYS A 24 -0.621 3.388 6.483 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.449 2.620 6.061 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.956 4.726 7.650 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.675 4.903 7.357 1.00 0.00 H new ATOM 360 N GLY A 25 -3.901 4.024 4.098 1.00 0.00 N ATOM 361 CA GLY A 25 -4.206 4.893 2.945 1.00 0.00 C ATOM 362 C GLY A 25 -4.394 6.323 3.455 1.00 0.00 C ATOM 363 O GLY A 25 -4.343 6.568 4.643 1.00 0.00 O ATOM 0 H GLY A 25 -4.460 3.173 4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.397 4.854 2.216 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.108 4.549 2.439 1.00 0.00 H new ATOM 367 N SER A 26 -4.648 7.270 2.594 1.00 0.00 N ATOM 368 CA SER A 26 -4.873 8.651 3.108 1.00 0.00 C ATOM 369 C SER A 26 -6.316 8.745 3.616 1.00 0.00 C ATOM 370 O SER A 26 -6.770 9.787 4.045 1.00 0.00 O ATOM 371 CB SER A 26 -4.659 9.666 1.990 1.00 0.00 C ATOM 372 OG SER A 26 -4.579 8.988 0.753 1.00 0.00 O ATOM 0 H SER A 26 -4.709 7.154 1.582 1.00 0.00 H new ATOM 0 HA SER A 26 -4.171 8.866 3.914 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.480 10.383 1.972 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.745 10.232 2.167 1.00 0.00 H new ATOM 0 HG SER A 26 -5.437 8.555 0.561 1.00 0.00 H new ATOM 378 N ASP A 27 -7.043 7.655 3.565 1.00 0.00 N ATOM 379 CA ASP A 27 -8.455 7.665 4.039 1.00 0.00 C ATOM 380 C ASP A 27 -8.590 6.775 5.280 1.00 0.00 C ATOM 381 O ASP A 27 -9.671 6.601 5.802 1.00 0.00 O ATOM 382 CB ASP A 27 -9.360 7.127 2.929 1.00 0.00 C ATOM 383 CG ASP A 27 -8.888 5.729 2.526 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.718 4.907 3.410 1.00 0.00 O ATOM 385 OD2 ASP A 27 -8.701 5.506 1.341 1.00 0.00 O ATOM 0 H ASP A 27 -6.714 6.756 3.213 1.00 0.00 H new ATOM 0 HA ASP A 27 -8.746 8.684 4.293 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.394 7.089 3.273 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -9.335 7.794 2.068 1.00 0.00 H new ATOM 390 N ASN A 28 -7.496 6.217 5.745 1.00 0.00 N ATOM 391 CA ASN A 28 -7.527 5.336 6.958 1.00 0.00 C ATOM 392 C ASN A 28 -7.784 3.877 6.557 1.00 0.00 C ATOM 393 O ASN A 28 -8.439 3.141 7.268 1.00 0.00 O ATOM 394 CB ASN A 28 -8.620 5.799 7.927 1.00 0.00 C ATOM 395 CG ASN A 28 -8.377 5.184 9.306 1.00 0.00 C ATOM 396 OD1 ASN A 28 -8.722 4.044 9.544 1.00 0.00 O ATOM 397 ND2 ASN A 28 -7.797 5.896 10.232 1.00 0.00 N ATOM 0 H ASN A 28 -6.572 6.336 5.330 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.558 5.405 7.452 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.620 6.887 7.998 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.600 5.503 7.553 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.633 5.495 11.156 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.507 6.853 10.033 1.00 0.00 H new ATOM 404 N LYS A 29 -7.262 3.445 5.440 1.00 0.00 N ATOM 405 CA LYS A 29 -7.471 2.025 5.022 1.00 0.00 C ATOM 406 C LYS A 29 -6.186 1.234 5.298 1.00 0.00 C ATOM 407 O LYS A 29 -5.216 1.335 4.578 1.00 0.00 O ATOM 408 CB LYS A 29 -7.799 1.967 3.528 1.00 0.00 C ATOM 409 CG LYS A 29 -8.656 0.732 3.243 1.00 0.00 C ATOM 410 CD LYS A 29 -10.135 1.124 3.233 1.00 0.00 C ATOM 411 CE LYS A 29 -10.501 1.706 1.867 1.00 0.00 C ATOM 412 NZ LYS A 29 -11.705 1.008 1.334 1.00 0.00 N ATOM 0 H LYS A 29 -6.702 4.009 4.801 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.300 1.594 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.330 2.869 3.226 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.880 1.928 2.944 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.378 0.298 2.283 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.477 -0.030 4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.754 0.253 3.446 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.333 1.855 4.016 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.697 2.775 1.956 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.666 1.592 1.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.953 1.404 0.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.502 -0.007 1.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.501 1.139 1.990 1.00 0.00 H new ATOM 426 N THR A 30 -6.165 0.462 6.351 1.00 0.00 N ATOM 427 CA THR A 30 -4.930 -0.308 6.686 1.00 0.00 C ATOM 428 C THR A 30 -4.754 -1.511 5.754 1.00 0.00 C ATOM 429 O THR A 30 -5.623 -2.352 5.631 1.00 0.00 O ATOM 430 CB THR A 30 -5.018 -0.822 8.125 1.00 0.00 C ATOM 431 OG1 THR A 30 -5.081 0.277 9.021 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.783 -1.669 8.435 1.00 0.00 C ATOM 0 H THR A 30 -6.947 0.331 6.993 1.00 0.00 H new ATOM 0 HA THR A 30 -4.078 0.362 6.567 1.00 0.00 H new ATOM 0 HB THR A 30 -5.915 -1.430 8.241 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.127 1.113 8.511 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.842 -2.037 9.459 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.739 -2.514 7.748 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.886 -1.061 8.319 1.00 0.00 H new ATOM 440 N TYR A 31 -3.608 -1.618 5.137 1.00 0.00 N ATOM 441 CA TYR A 31 -3.330 -2.785 4.254 1.00 0.00 C ATOM 442 C TYR A 31 -2.161 -3.557 4.874 1.00 0.00 C ATOM 443 O TYR A 31 -1.150 -2.985 5.236 1.00 0.00 O ATOM 444 CB TYR A 31 -3.005 -2.303 2.838 1.00 0.00 C ATOM 445 CG TYR A 31 -4.298 -2.197 2.051 1.00 0.00 C ATOM 446 CD1 TYR A 31 -5.050 -3.348 1.792 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.749 -0.953 1.584 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.245 -3.260 1.069 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.945 -0.866 0.861 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.693 -2.019 0.604 1.00 0.00 C ATOM 451 OH TYR A 31 -7.873 -1.933 -0.107 1.00 0.00 O ATOM 0 H TYR A 31 -2.848 -0.942 5.208 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.198 -3.439 4.174 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.504 -1.336 2.874 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.322 -2.998 2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.707 -4.307 2.151 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.173 -0.061 1.782 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.822 -4.151 0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.290 0.092 0.502 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.039 -0.999 -0.354 1.00 0.00 H new ATOM 461 N GLY A 32 -2.320 -4.842 5.058 1.00 0.00 N ATOM 462 CA GLY A 32 -1.261 -5.655 5.723 1.00 0.00 C ATOM 463 C GLY A 32 0.141 -5.203 5.325 1.00 0.00 C ATOM 464 O GLY A 32 0.947 -4.859 6.168 1.00 0.00 O ATOM 0 H GLY A 32 -3.147 -5.367 4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.372 -5.581 6.805 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.392 -6.705 5.461 1.00 0.00 H new ATOM 468 N ASN A 33 0.461 -5.214 4.066 1.00 0.00 N ATOM 469 CA ASN A 33 1.835 -4.796 3.668 1.00 0.00 C ATOM 470 C ASN A 33 1.804 -3.971 2.391 1.00 0.00 C ATOM 471 O ASN A 33 0.772 -3.508 1.952 1.00 0.00 O ATOM 472 CB ASN A 33 2.716 -6.027 3.449 1.00 0.00 C ATOM 473 CG ASN A 33 2.078 -6.950 2.414 1.00 0.00 C ATOM 474 OD1 ASN A 33 0.945 -6.755 2.024 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.768 -7.952 1.945 1.00 0.00 N ATOM 0 H ASN A 33 -0.157 -5.489 3.302 1.00 0.00 H new ATOM 0 HA ASN A 33 2.247 -4.186 4.472 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.706 -5.720 3.113 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.850 -6.560 4.390 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.356 -8.574 1.249 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.720 -8.114 2.274 1.00 0.00 H new ATOM 482 N LYS A 34 2.947 -3.777 1.811 1.00 0.00 N ATOM 483 CA LYS A 34 3.060 -2.978 0.576 1.00 0.00 C ATOM 484 C LYS A 34 2.220 -3.579 -0.557 1.00 0.00 C ATOM 485 O LYS A 34 1.672 -2.867 -1.366 1.00 0.00 O ATOM 486 CB LYS A 34 4.531 -2.975 0.175 1.00 0.00 C ATOM 487 CG LYS A 34 4.891 -4.315 -0.480 1.00 0.00 C ATOM 488 CD LYS A 34 6.336 -4.269 -0.978 1.00 0.00 C ATOM 489 CE LYS A 34 6.352 -3.860 -2.453 1.00 0.00 C ATOM 490 NZ LYS A 34 7.760 -3.686 -2.906 1.00 0.00 N ATOM 0 H LYS A 34 3.832 -4.151 2.154 1.00 0.00 H new ATOM 0 HA LYS A 34 2.691 -1.968 0.755 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.728 -2.156 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.157 -2.808 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.768 -5.127 0.237 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.215 -4.519 -1.311 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.914 -3.559 -0.386 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.806 -5.245 -0.854 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.856 -4.620 -3.057 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.798 -2.932 -2.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.770 -3.408 -3.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.219 -2.946 -2.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.275 -4.582 -2.790 1.00 0.00 H new ATOM 504 N CYS A 35 2.136 -4.878 -0.644 1.00 0.00 N ATOM 505 CA CYS A 35 1.346 -5.489 -1.750 1.00 0.00 C ATOM 506 C CYS A 35 -0.150 -5.301 -1.492 1.00 0.00 C ATOM 507 O CYS A 35 -0.924 -5.105 -2.406 1.00 0.00 O ATOM 508 CB CYS A 35 1.661 -6.980 -1.847 1.00 0.00 C ATOM 509 SG CYS A 35 0.721 -7.701 -3.214 1.00 0.00 S ATOM 0 H CYS A 35 2.576 -5.538 -0.003 1.00 0.00 H new ATOM 0 HA CYS A 35 1.613 -4.999 -2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 35 2.729 -7.128 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.406 -7.479 -0.912 1.00 0.00 H new ATOM 514 N ASN A 36 -0.565 -5.359 -0.259 1.00 0.00 N ATOM 515 CA ASN A 36 -2.013 -5.181 0.042 1.00 0.00 C ATOM 516 C ASN A 36 -2.363 -3.690 -0.013 1.00 0.00 C ATOM 517 O ASN A 36 -3.495 -3.314 -0.240 1.00 0.00 O ATOM 518 CB ASN A 36 -2.315 -5.735 1.434 1.00 0.00 C ATOM 519 CG ASN A 36 -2.671 -7.218 1.324 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.811 -7.569 1.091 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.733 -8.110 1.483 1.00 0.00 N ATOM 0 H ASN A 36 0.033 -5.521 0.552 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.611 -5.718 -0.694 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.450 -5.605 2.085 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.140 -5.184 1.886 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.956 -9.103 1.412 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.776 -7.815 1.679 1.00 0.00 H new ATOM 528 N PHE A 37 -1.392 -2.840 0.186 1.00 0.00 N ATOM 529 CA PHE A 37 -1.648 -1.368 0.140 1.00 0.00 C ATOM 530 C PHE A 37 -1.569 -0.896 -1.283 1.00 0.00 C ATOM 531 O PHE A 37 -2.213 0.045 -1.702 1.00 0.00 O ATOM 532 CB PHE A 37 -0.560 -0.638 0.917 1.00 0.00 C ATOM 533 CG PHE A 37 -0.933 0.810 1.015 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.001 1.239 1.793 1.00 0.00 C ATOM 535 CD2 PHE A 37 -0.207 1.718 0.253 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.345 2.593 1.811 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.537 3.071 0.268 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.611 3.516 1.046 1.00 0.00 C ATOM 0 H PHE A 37 -0.426 -3.102 0.380 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.631 -1.168 0.566 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.452 -1.069 1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.402 -0.748 0.416 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.563 0.529 2.381 1.00 0.00 H new ATOM 0 HD2 PHE A 37 0.617 1.373 -0.354 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.176 2.931 2.413 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.035 3.774 -0.319 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.875 4.563 1.059 1.00 0.00 H new ATOM 548 N CYS A 38 -0.747 -1.546 -2.004 1.00 0.00 N ATOM 549 CA CYS A 38 -0.540 -1.167 -3.424 1.00 0.00 C ATOM 550 C CYS A 38 -1.710 -1.666 -4.265 1.00 0.00 C ATOM 551 O CYS A 38 -2.344 -0.905 -4.950 1.00 0.00 O ATOM 552 CB CYS A 38 0.758 -1.776 -3.949 1.00 0.00 C ATOM 553 SG CYS A 38 2.081 -0.540 -3.889 1.00 0.00 S ATOM 0 H CYS A 38 -0.192 -2.339 -1.682 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.477 -0.081 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.032 -2.645 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.619 -2.125 -4.972 1.00 0.00 H new ATOM 558 N ASN A 39 -2.001 -2.940 -4.221 1.00 0.00 N ATOM 559 CA ASN A 39 -3.139 -3.470 -5.028 1.00 0.00 C ATOM 560 C ASN A 39 -4.316 -2.506 -4.921 1.00 0.00 C ATOM 561 O ASN A 39 -5.102 -2.360 -5.835 1.00 0.00 O ATOM 562 CB ASN A 39 -3.562 -4.840 -4.491 1.00 0.00 C ATOM 563 CG ASN A 39 -2.440 -5.849 -4.721 1.00 0.00 C ATOM 564 OD1 ASN A 39 -1.650 -5.694 -5.625 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.337 -6.883 -3.935 1.00 0.00 N ATOM 0 H ASN A 39 -1.502 -3.633 -3.664 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.830 -3.570 -6.069 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.790 -4.770 -3.427 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.472 -5.173 -4.991 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.590 -7.562 -4.081 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.003 -7.013 -3.173 1.00 0.00 H new ATOM 572 N ALA A 40 -4.433 -1.835 -3.810 1.00 0.00 N ATOM 573 CA ALA A 40 -5.544 -0.864 -3.642 1.00 0.00 C ATOM 574 C ALA A 40 -5.194 0.401 -4.420 1.00 0.00 C ATOM 575 O ALA A 40 -5.999 0.948 -5.147 1.00 0.00 O ATOM 576 CB ALA A 40 -5.702 -0.528 -2.158 1.00 0.00 C ATOM 0 H ALA A 40 -3.805 -1.919 -3.011 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.478 -1.286 -4.013 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.517 0.185 -2.031 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.926 -1.438 -1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.776 -0.091 -1.783 1.00 0.00 H new ATOM 582 N VAL A 41 -3.983 0.857 -4.272 1.00 0.00 N ATOM 583 CA VAL A 41 -3.536 2.077 -4.998 1.00 0.00 C ATOM 584 C VAL A 41 -3.783 1.908 -6.498 1.00 0.00 C ATOM 585 O VAL A 41 -4.136 2.841 -7.193 1.00 0.00 O ATOM 586 CB VAL A 41 -2.037 2.256 -4.778 1.00 0.00 C ATOM 587 CG1 VAL A 41 -1.520 3.360 -5.703 1.00 0.00 C ATOM 588 CG2 VAL A 41 -1.771 2.623 -3.315 1.00 0.00 C ATOM 0 H VAL A 41 -3.276 0.432 -3.672 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.089 2.940 -4.628 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.517 1.325 -5.006 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.449 3.492 -5.549 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.706 3.082 -6.740 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.036 4.294 -5.479 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.699 2.750 -3.161 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.285 3.553 -3.074 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.139 1.827 -2.668 1.00 0.00 H new ATOM 598 N VAL A 42 -3.566 0.727 -7.001 1.00 0.00 N ATOM 599 CA VAL A 42 -3.742 0.473 -8.444 1.00 0.00 C ATOM 600 C VAL A 42 -5.195 0.078 -8.738 1.00 0.00 C ATOM 601 O VAL A 42 -5.686 0.273 -9.831 1.00 0.00 O ATOM 602 CB VAL A 42 -2.790 -0.658 -8.847 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.882 -1.811 -7.847 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.160 -1.159 -10.232 1.00 0.00 C ATOM 0 H VAL A 42 -3.269 -0.084 -6.458 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.516 1.373 -9.016 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.769 -0.276 -8.853 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.200 -2.607 -8.146 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.610 -1.454 -6.854 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.902 -2.195 -7.827 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -2.484 -1.964 -10.521 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -4.184 -1.532 -10.223 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.078 -0.342 -10.949 1.00 0.00 H new ATOM 614 N GLU A 43 -5.894 -0.459 -7.771 1.00 0.00 N ATOM 615 CA GLU A 43 -7.314 -0.841 -8.014 1.00 0.00 C ATOM 616 C GLU A 43 -8.216 0.327 -7.619 1.00 0.00 C ATOM 617 O GLU A 43 -9.409 0.175 -7.442 1.00 0.00 O ATOM 618 CB GLU A 43 -7.675 -2.079 -7.186 1.00 0.00 C ATOM 619 CG GLU A 43 -8.759 -2.879 -7.914 1.00 0.00 C ATOM 620 CD GLU A 43 -9.653 -3.584 -6.890 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.440 -3.380 -5.707 1.00 0.00 O ATOM 622 OE2 GLU A 43 -10.535 -4.316 -7.309 1.00 0.00 O ATOM 0 H GLU A 43 -5.545 -0.648 -6.831 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.453 -1.075 -9.070 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -6.791 -2.698 -7.033 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.029 -1.780 -6.199 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -9.357 -2.215 -8.538 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.300 -3.612 -8.577 1.00 0.00 H new ATOM 629 N SER A 44 -7.649 1.492 -7.466 1.00 0.00 N ATOM 630 CA SER A 44 -8.469 2.671 -7.067 1.00 0.00 C ATOM 631 C SER A 44 -8.095 3.882 -7.925 1.00 0.00 C ATOM 632 O SER A 44 -8.360 5.012 -7.565 1.00 0.00 O ATOM 633 CB SER A 44 -8.197 2.992 -5.596 1.00 0.00 C ATOM 634 OG SER A 44 -6.972 3.705 -5.490 1.00 0.00 O ATOM 0 H SER A 44 -6.655 1.679 -7.600 1.00 0.00 H new ATOM 0 HA SER A 44 -9.525 2.443 -7.212 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.013 3.585 -5.184 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.147 2.072 -5.014 1.00 0.00 H new ATOM 0 HG SER A 44 -6.238 3.073 -5.342 1.00 0.00 H new ATOM 640 N ASN A 45 -7.478 3.662 -9.054 1.00 0.00 N ATOM 641 CA ASN A 45 -7.087 4.811 -9.918 1.00 0.00 C ATOM 642 C ASN A 45 -6.095 5.691 -9.155 1.00 0.00 C ATOM 643 O ASN A 45 -5.945 6.864 -9.432 1.00 0.00 O ATOM 644 CB ASN A 45 -8.327 5.633 -10.279 1.00 0.00 C ATOM 645 CG ASN A 45 -8.947 5.088 -11.567 1.00 0.00 C ATOM 646 OD1 ASN A 45 -9.661 4.105 -11.542 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.704 5.689 -12.699 1.00 0.00 N ATOM 0 H ASN A 45 -7.229 2.741 -9.414 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.626 4.441 -10.834 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.053 5.590 -9.467 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.056 6.681 -10.409 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.113 5.334 -13.563 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.105 6.514 -12.720 1.00 0.00 H new ATOM 654 N GLY A 46 -5.419 5.127 -8.192 1.00 0.00 N ATOM 655 CA GLY A 46 -4.437 5.921 -7.401 1.00 0.00 C ATOM 656 C GLY A 46 -5.172 6.988 -6.593 1.00 0.00 C ATOM 657 O GLY A 46 -4.639 8.039 -6.297 1.00 0.00 O ATOM 0 H GLY A 46 -5.505 4.148 -7.918 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.878 5.266 -6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.713 6.390 -8.067 1.00 0.00 H new ATOM 661 N THR A 47 -6.392 6.718 -6.223 1.00 0.00 N ATOM 662 CA THR A 47 -7.164 7.705 -5.418 1.00 0.00 C ATOM 663 C THR A 47 -7.011 7.362 -3.932 1.00 0.00 C ATOM 664 O THR A 47 -7.486 8.071 -3.068 1.00 0.00 O ATOM 665 CB THR A 47 -8.644 7.639 -5.810 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.210 6.438 -5.307 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.775 7.669 -7.333 1.00 0.00 C ATOM 0 H THR A 47 -6.889 5.855 -6.444 1.00 0.00 H new ATOM 0 HA THR A 47 -6.788 8.711 -5.605 1.00 0.00 H new ATOM 0 HB THR A 47 -9.170 8.495 -5.388 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.067 5.714 -5.951 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.829 7.622 -7.609 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.340 8.592 -7.717 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.250 6.815 -7.760 1.00 0.00 H new ATOM 675 N LEU A 48 -6.346 6.277 -3.636 1.00 0.00 N ATOM 676 CA LEU A 48 -6.150 5.871 -2.219 1.00 0.00 C ATOM 677 C LEU A 48 -4.972 6.650 -1.629 1.00 0.00 C ATOM 678 O LEU A 48 -5.146 7.582 -0.883 1.00 0.00 O ATOM 679 CB LEU A 48 -5.871 4.359 -2.180 1.00 0.00 C ATOM 680 CG LEU A 48 -5.113 3.980 -0.905 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.859 4.518 0.312 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.014 2.457 -0.804 1.00 0.00 C ATOM 0 H LEU A 48 -5.927 5.651 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.041 6.090 -1.630 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -6.811 3.810 -2.227 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.289 4.069 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.112 4.410 -0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -5.318 4.248 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.932 5.603 0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.860 4.088 0.344 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.474 2.187 0.104 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.016 2.029 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.481 2.069 -1.672 1.00 0.00 H new ATOM 694 N THR A 49 -3.782 6.247 -1.957 1.00 0.00 N ATOM 695 CA THR A 49 -2.551 6.907 -1.427 1.00 0.00 C ATOM 696 C THR A 49 -2.527 6.689 0.076 1.00 0.00 C ATOM 697 O THR A 49 -3.396 6.053 0.611 1.00 0.00 O ATOM 698 CB THR A 49 -2.524 8.415 -1.747 1.00 0.00 C ATOM 699 OG1 THR A 49 -2.681 9.160 -0.548 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.638 8.790 -2.728 1.00 0.00 C ATOM 0 H THR A 49 -3.601 5.466 -2.588 1.00 0.00 H new ATOM 0 HA THR A 49 -1.672 6.471 -1.902 1.00 0.00 H new ATOM 0 HB THR A 49 -1.564 8.649 -2.208 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.579 9.011 -0.186 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.595 9.859 -2.936 1.00 0.00 H new ATOM 0 HG22 THR A 49 -3.507 8.234 -3.657 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.606 8.544 -2.291 1.00 0.00 H new ATOM 708 N LEU A 50 -1.532 7.165 0.762 1.00 0.00 N ATOM 709 CA LEU A 50 -1.486 6.934 2.216 1.00 0.00 C ATOM 710 C LEU A 50 -1.168 8.239 2.949 1.00 0.00 C ATOM 711 O LEU A 50 -0.730 9.209 2.364 1.00 0.00 O ATOM 712 CB LEU A 50 -0.447 5.842 2.458 1.00 0.00 C ATOM 713 CG LEU A 50 0.559 6.227 3.529 1.00 0.00 C ATOM 714 CD1 LEU A 50 1.159 4.948 4.060 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.660 7.101 2.920 1.00 0.00 C ATOM 0 H LEU A 50 -0.755 7.701 0.376 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.448 6.604 2.608 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.952 4.922 2.752 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.080 5.633 1.527 1.00 0.00 H new ATOM 0 HG LEU A 50 0.076 6.791 4.327 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.889 5.183 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.371 4.324 4.482 1.00 0.00 H new ATOM 0 HD13 LEU A 50 1.651 4.412 3.248 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.378 7.373 3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 50 2.169 6.548 2.131 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.217 8.005 2.501 1.00 0.00 H new ATOM 727 N SER A 51 -1.398 8.260 4.232 1.00 0.00 N ATOM 728 CA SER A 51 -1.131 9.480 5.023 1.00 0.00 C ATOM 729 C SER A 51 -0.026 9.171 6.029 1.00 0.00 C ATOM 730 O SER A 51 0.705 10.044 6.456 1.00 0.00 O ATOM 731 CB SER A 51 -2.401 9.887 5.775 1.00 0.00 C ATOM 732 OG SER A 51 -2.807 11.183 5.355 1.00 0.00 O ATOM 0 H SER A 51 -1.764 7.472 4.767 1.00 0.00 H new ATOM 0 HA SER A 51 -0.825 10.294 4.366 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.196 9.166 5.584 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.217 9.882 6.849 1.00 0.00 H new ATOM 0 HG SER A 51 -3.621 11.442 5.835 1.00 0.00 H new ATOM 738 N HIS A 52 0.102 7.929 6.413 1.00 0.00 N ATOM 739 CA HIS A 52 1.158 7.560 7.394 1.00 0.00 C ATOM 740 C HIS A 52 1.464 6.064 7.287 1.00 0.00 C ATOM 741 O HIS A 52 0.575 5.242 7.142 1.00 0.00 O ATOM 742 CB HIS A 52 0.678 7.892 8.809 1.00 0.00 C ATOM 743 CG HIS A 52 -0.512 7.039 9.164 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.533 6.247 10.302 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.736 6.858 8.560 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.729 5.634 10.349 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.501 5.974 9.315 1.00 0.00 N ATOM 0 H HIS A 52 -0.479 7.156 6.089 1.00 0.00 H new ATOM 0 HA HIS A 52 2.065 8.125 7.179 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.483 7.723 9.524 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.411 8.947 8.873 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.222 6.147 10.981 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.054 7.329 7.642 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.028 4.950 11.129 1.00 0.00 H new ATOM 755 N PHE A 53 2.718 5.703 7.355 1.00 0.00 N ATOM 756 CA PHE A 53 3.084 4.265 7.257 1.00 0.00 C ATOM 757 C PHE A 53 2.838 3.583 8.599 1.00 0.00 C ATOM 758 O PHE A 53 3.495 3.860 9.582 1.00 0.00 O ATOM 759 CB PHE A 53 4.559 4.133 6.891 1.00 0.00 C ATOM 760 CG PHE A 53 4.808 4.781 5.550 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.976 6.168 5.464 1.00 0.00 C ATOM 762 CD2 PHE A 53 4.870 3.994 4.394 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.206 6.769 4.221 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.102 4.595 3.151 1.00 0.00 C ATOM 765 CZ PHE A 53 5.270 5.981 3.065 1.00 0.00 C ATOM 0 H PHE A 53 3.503 6.344 7.474 1.00 0.00 H new ATOM 0 HA PHE A 53 2.474 3.792 6.487 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.177 4.605 7.655 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.843 3.081 6.856 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.928 6.774 6.357 1.00 0.00 H new ATOM 0 HD2 PHE A 53 4.739 2.924 4.461 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.334 7.839 4.153 1.00 0.00 H new ATOM 0 HE2 PHE A 53 5.151 3.989 2.259 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.449 6.444 2.106 1.00 0.00 H new ATOM 775 N GLY A 54 1.889 2.697 8.643 1.00 0.00 N ATOM 776 CA GLY A 54 1.576 1.991 9.903 1.00 0.00 C ATOM 777 C GLY A 54 0.077 1.715 9.943 1.00 0.00 C ATOM 778 O GLY A 54 -0.650 2.017 9.018 1.00 0.00 O ATOM 0 H GLY A 54 1.311 2.430 7.846 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.135 1.057 9.963 1.00 0.00 H new ATOM 0 HA3 GLY A 54 1.873 2.596 10.760 1.00 0.00 H new ATOM 782 N LYS A 55 -0.387 1.165 11.015 1.00 0.00 N ATOM 783 CA LYS A 55 -1.847 0.888 11.141 1.00 0.00 C ATOM 784 C LYS A 55 -2.556 2.180 11.534 1.00 0.00 C ATOM 785 O LYS A 55 -1.985 3.052 12.160 1.00 0.00 O ATOM 786 CB LYS A 55 -2.126 -0.202 12.192 1.00 0.00 C ATOM 787 CG LYS A 55 -0.822 -0.727 12.800 1.00 0.00 C ATOM 788 CD LYS A 55 -1.090 -2.049 13.521 1.00 0.00 C ATOM 789 CE LYS A 55 -0.500 -1.989 14.931 1.00 0.00 C ATOM 790 NZ LYS A 55 0.986 -2.083 14.853 1.00 0.00 N ATOM 0 H LYS A 55 0.178 0.890 11.819 1.00 0.00 H new ATOM 0 HA LYS A 55 -2.220 0.524 10.183 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.762 0.202 12.980 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.673 -1.024 11.731 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.076 -0.872 12.018 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.414 0.004 13.498 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.162 -2.237 13.572 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.647 -2.875 12.965 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.791 -1.059 15.419 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.895 -2.804 15.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.387 -2.042 15.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.254 -2.982 14.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.355 -1.291 14.289 1.00 0.00 H new ATOM 804 N CYS A 56 -3.778 2.329 11.120 1.00 0.00 N ATOM 805 CA CYS A 56 -4.519 3.582 11.403 1.00 0.00 C ATOM 806 C CYS A 56 -5.080 3.539 12.824 1.00 0.00 C ATOM 807 O CYS A 56 -4.468 2.897 13.661 1.00 0.00 O ATOM 808 CB CYS A 56 -5.666 3.736 10.398 1.00 0.00 C ATOM 809 SG CYS A 56 -5.235 2.983 8.797 1.00 0.00 S ATOM 810 OXT CYS A 56 -6.112 4.147 13.051 1.00 0.00 O ATOM 0 H CYS A 56 -4.300 1.629 10.592 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.842 4.431 11.311 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.567 3.267 10.794 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.892 4.793 10.258 1.00 0.00 H new