USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 269 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -84:sc= 0.101 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 133:sc= 1.94 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.75 K(o=-1.7,f=-2.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.245 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.802 K(o=-0.8,f=-3.5!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.8) USER MOD Single : A 35 ASN : amide:sc= -4.1 K(o=-4.1,f=-15!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.289 K(o=-0.29,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.329 4.992 0.030 1.00 0.30 N ATOM 2 CA GLY A 1 10.754 4.337 1.190 1.00 72.11 C ATOM 3 C GLY A 1 9.908 5.276 2.027 1.00 44.11 C ATOM 4 O GLY A 1 8.698 5.091 2.148 1.00 51.23 O ATOM 0 H1 GLY A 1 11.898 4.308 -0.509 1.00 0.30 H new ATOM 0 H2 GLY A 1 10.567 5.360 -0.574 1.00 0.30 H new ATOM 0 H3 GLY A 1 11.935 5.778 0.340 1.00 0.30 H new ATOM 0 HA2 GLY A 1 10.142 3.496 0.863 1.00 72.11 H new ATOM 0 HA3 GLY A 1 11.555 3.928 1.806 1.00 72.11 H new ATOM 8 N SER A 2 10.548 6.285 2.609 1.00 61.01 N ATOM 9 CA SER A 2 9.848 7.254 3.444 1.00 12.31 C ATOM 10 C SER A 2 8.860 8.071 2.618 1.00 74.44 C ATOM 11 O SER A 2 7.730 8.312 3.043 1.00 4.52 O ATOM 12 CB SER A 2 10.849 8.187 4.129 1.00 64.50 C ATOM 13 OG SER A 2 12.099 8.172 3.462 1.00 52.14 O ATOM 0 H SER A 2 11.550 6.453 2.518 1.00 61.01 H new ATOM 0 HA SER A 2 9.293 6.705 4.205 1.00 12.31 H new ATOM 0 HB2 SER A 2 10.453 9.203 4.144 1.00 64.50 H new ATOM 0 HB3 SER A 2 10.983 7.882 5.167 1.00 64.50 H new ATOM 0 HG SER A 2 12.631 7.414 3.782 1.00 52.14 H new ATOM 19 N GLN A 3 9.293 8.491 1.434 1.00 45.25 N ATOM 20 CA GLN A 3 8.447 9.281 0.547 1.00 72.14 C ATOM 21 C GLN A 3 7.895 8.422 -0.585 1.00 53.14 C ATOM 22 O GLN A 3 8.227 7.243 -0.702 1.00 51.14 O ATOM 23 CB GLN A 3 9.235 10.459 -0.028 1.00 2.51 C ATOM 24 CG GLN A 3 8.491 11.783 0.047 1.00 52.34 C ATOM 25 CD GLN A 3 9.426 12.976 0.091 1.00 74.14 C ATOM 26 OE1 GLN A 3 9.789 13.456 1.165 1.00 55.32 O ATOM 27 NE2 GLN A 3 9.820 13.461 -1.081 1.00 63.12 N ATOM 0 H GLN A 3 10.225 8.298 1.067 1.00 45.25 H new ATOM 0 HA GLN A 3 7.609 9.664 1.130 1.00 72.14 H new ATOM 0 HB2 GLN A 3 10.179 10.551 0.510 1.00 2.51 H new ATOM 0 HB3 GLN A 3 9.480 10.248 -1.069 1.00 2.51 H new ATOM 0 HG2 GLN A 3 7.832 11.874 -0.816 1.00 52.34 H new ATOM 0 HG3 GLN A 3 7.857 11.790 0.934 1.00 52.34 H new ATOM 0 HE21 GLN A 3 9.494 13.031 -1.947 1.00 63.12 H new ATOM 0 HE22 GLN A 3 10.449 14.263 -1.116 1.00 63.12 H new ATOM 36 N ASP A 4 7.050 9.021 -1.417 1.00 14.12 N ATOM 37 CA ASP A 4 6.451 8.311 -2.541 1.00 54.23 C ATOM 38 C ASP A 4 6.120 9.274 -3.678 1.00 32.42 C ATOM 39 O ASP A 4 4.992 9.753 -3.791 1.00 53.31 O ATOM 40 CB ASP A 4 5.186 7.578 -2.094 1.00 33.13 C ATOM 41 CG ASP A 4 4.738 6.531 -3.095 1.00 61.25 C ATOM 42 OD1 ASP A 4 4.844 6.790 -4.312 1.00 64.14 O ATOM 43 OD2 ASP A 4 4.281 5.453 -2.662 1.00 53.30 O1- ATOM 0 H ASP A 4 6.764 9.997 -1.334 1.00 14.12 H new ATOM 0 HA ASP A 4 7.175 7.582 -2.905 1.00 54.23 H new ATOM 0 HB2 ASP A 4 5.367 7.101 -1.131 1.00 33.13 H new ATOM 0 HB3 ASP A 4 4.384 8.301 -1.946 1.00 33.13 H new ATOM 48 N VAL A 5 7.112 9.553 -4.518 1.00 10.32 N ATOM 49 CA VAL A 5 6.927 10.459 -5.645 1.00 75.04 C ATOM 50 C VAL A 5 5.820 9.966 -6.571 1.00 33.44 C ATOM 51 O VAL A 5 5.703 8.767 -6.834 1.00 44.44 O ATOM 52 CB VAL A 5 8.227 10.617 -6.457 1.00 32.34 C ATOM 53 CG1 VAL A 5 9.227 11.476 -5.700 1.00 41.13 C ATOM 54 CG2 VAL A 5 8.820 9.254 -6.783 1.00 2.31 C ATOM 0 H VAL A 5 8.052 9.164 -4.439 1.00 10.32 H new ATOM 0 HA VAL A 5 6.646 11.427 -5.230 1.00 75.04 H new ATOM 0 HB VAL A 5 7.991 11.118 -7.396 1.00 32.34 H new ATOM 0 HG11 VAL A 5 10.139 11.577 -6.288 1.00 41.13 H new ATOM 0 HG12 VAL A 5 8.799 12.462 -5.523 1.00 41.13 H new ATOM 0 HG13 VAL A 5 9.461 11.005 -4.745 1.00 41.13 H new ATOM 0 HG21 VAL A 5 9.738 9.384 -7.357 1.00 2.31 H new ATOM 0 HG22 VAL A 5 9.043 8.723 -5.857 1.00 2.31 H new ATOM 0 HG23 VAL A 5 8.105 8.677 -7.369 1.00 2.31 H new ATOM 64 N THR A 6 5.007 10.896 -7.062 1.00 24.52 N ATOM 65 CA THR A 6 3.909 10.557 -7.957 1.00 23.40 C ATOM 66 C THR A 6 3.885 11.477 -9.171 1.00 42.44 C ATOM 67 O THR A 6 4.304 12.633 -9.095 1.00 44.35 O ATOM 68 CB THR A 6 2.551 10.641 -7.235 1.00 71.23 C ATOM 69 OG1 THR A 6 2.718 11.230 -5.942 1.00 20.02 O ATOM 70 CG2 THR A 6 1.928 9.260 -7.093 1.00 32.31 C ATOM 0 H THR A 6 5.089 11.891 -6.854 1.00 24.52 H new ATOM 0 HA THR A 6 4.074 9.531 -8.287 1.00 23.40 H new ATOM 0 HB THR A 6 1.885 11.263 -7.833 1.00 71.23 H new ATOM 0 HG1 THR A 6 1.849 11.281 -5.491 1.00 20.02 H new ATOM 0 HG21 THR A 6 0.970 9.344 -6.580 1.00 32.31 H new ATOM 0 HG22 THR A 6 1.774 8.827 -8.081 1.00 32.31 H new ATOM 0 HG23 THR A 6 2.593 8.618 -6.516 1.00 32.31 H new ATOM 78 N CYS A 7 3.392 10.960 -10.290 1.00 55.05 N ATOM 79 CA CYS A 7 3.312 11.736 -11.523 1.00 11.02 C ATOM 80 C CYS A 7 1.927 11.615 -12.153 1.00 3.11 C ATOM 81 O CYS A 7 0.999 11.087 -11.541 1.00 12.43 O ATOM 82 CB CYS A 7 4.378 11.268 -12.514 1.00 44.15 C ATOM 83 SG CYS A 7 6.041 11.094 -11.791 1.00 71.43 S ATOM 0 H CYS A 7 3.041 10.006 -10.370 1.00 55.05 H new ATOM 0 HA CYS A 7 3.489 12.783 -11.277 1.00 11.02 H new ATOM 0 HB2 CYS A 7 4.073 10.309 -12.933 1.00 44.15 H new ATOM 0 HB3 CYS A 7 4.426 11.976 -13.341 1.00 44.15 H new ATOM 88 N SER A 8 1.797 12.108 -13.381 1.00 11.24 N ATOM 89 CA SER A 8 0.525 12.059 -14.093 1.00 20.43 C ATOM 90 C SER A 8 0.515 10.919 -15.107 1.00 62.02 C ATOM 91 O SER A 8 1.409 10.072 -15.117 1.00 2.34 O ATOM 92 CB SER A 8 0.262 13.389 -14.802 1.00 4.24 C ATOM 93 OG SER A 8 1.299 14.319 -14.543 1.00 3.41 O ATOM 0 H SER A 8 2.556 12.545 -13.903 1.00 11.24 H new ATOM 0 HA SER A 8 -0.266 11.882 -13.364 1.00 20.43 H new ATOM 0 HB2 SER A 8 0.179 13.222 -15.876 1.00 4.24 H new ATOM 0 HB3 SER A 8 -0.691 13.800 -14.469 1.00 4.24 H new ATOM 0 HG SER A 8 1.579 14.739 -15.383 1.00 3.41 H new ATOM 99 N LEU A 9 -0.504 10.904 -15.959 1.00 1.01 N ATOM 100 CA LEU A 9 -0.634 9.868 -16.979 1.00 10.04 C ATOM 101 C LEU A 9 0.466 9.997 -18.028 1.00 34.05 C ATOM 102 O LEU A 9 1.333 9.132 -18.144 1.00 34.24 O ATOM 103 CB LEU A 9 -2.007 9.952 -17.648 1.00 4.33 C ATOM 104 CG LEU A 9 -3.210 9.675 -16.748 1.00 51.10 C ATOM 105 CD1 LEU A 9 -4.117 10.895 -16.678 1.00 21.43 C ATOM 106 CD2 LEU A 9 -3.983 8.463 -17.248 1.00 4.30 C ATOM 0 H LEU A 9 -1.252 11.597 -15.964 1.00 1.01 H new ATOM 0 HA LEU A 9 -0.534 8.898 -16.492 1.00 10.04 H new ATOM 0 HB2 LEU A 9 -2.120 10.948 -18.075 1.00 4.33 H new ATOM 0 HB3 LEU A 9 -2.029 9.245 -18.477 1.00 4.33 H new ATOM 0 HG LEU A 9 -2.845 9.460 -15.744 1.00 51.10 H new ATOM 0 HD11 LEU A 9 -4.968 10.679 -16.033 1.00 21.43 H new ATOM 0 HD12 LEU A 9 -3.560 11.740 -16.273 1.00 21.43 H new ATOM 0 HD13 LEU A 9 -4.473 11.141 -17.678 1.00 21.43 H new ATOM 0 HD21 LEU A 9 -4.836 8.281 -16.595 1.00 4.30 H new ATOM 0 HD22 LEU A 9 -4.336 8.650 -18.262 1.00 4.30 H new ATOM 0 HD23 LEU A 9 -3.331 7.589 -17.246 1.00 4.30 H new ATOM 118 N GLY A 10 0.425 11.085 -18.791 1.00 11.33 N ATOM 119 CA GLY A 10 1.424 11.309 -19.819 1.00 73.35 C ATOM 120 C GLY A 10 2.632 12.062 -19.300 1.00 23.50 C ATOM 121 O GLY A 10 3.094 13.015 -19.926 1.00 40.40 O ATOM 0 H GLY A 10 -0.283 11.816 -18.715 1.00 11.33 H new ATOM 0 HA2 GLY A 10 1.745 10.349 -20.225 1.00 73.35 H new ATOM 0 HA3 GLY A 10 0.976 11.869 -20.640 1.00 73.35 H new ATOM 125 N TYR A 11 3.145 11.633 -18.152 1.00 43.22 N ATOM 126 CA TYR A 11 4.306 12.276 -17.546 1.00 52.33 C ATOM 127 C TYR A 11 5.313 11.238 -17.063 1.00 1.14 C ATOM 128 O TYR A 11 4.943 10.127 -16.682 1.00 43.11 O ATOM 129 CB TYR A 11 3.871 13.164 -16.378 1.00 61.43 C ATOM 130 CG TYR A 11 3.170 14.432 -16.810 1.00 65.14 C ATOM 131 CD1 TYR A 11 1.918 14.387 -17.409 1.00 52.42 C ATOM 132 CD2 TYR A 11 3.762 15.675 -16.620 1.00 62.41 C ATOM 133 CE1 TYR A 11 1.274 15.544 -17.805 1.00 52.35 C ATOM 134 CE2 TYR A 11 3.125 16.836 -17.013 1.00 10.03 C ATOM 135 CZ TYR A 11 1.882 16.765 -17.605 1.00 14.53 C ATOM 136 OH TYR A 11 1.244 17.920 -17.998 1.00 3.30 O ATOM 0 H TYR A 11 2.776 10.843 -17.622 1.00 43.22 H new ATOM 0 HA TYR A 11 4.785 12.894 -18.305 1.00 52.33 H new ATOM 0 HB2 TYR A 11 3.207 12.595 -15.728 1.00 61.43 H new ATOM 0 HB3 TYR A 11 4.748 13.427 -15.786 1.00 61.43 H new ATOM 0 HD1 TYR A 11 1.440 13.432 -17.568 1.00 52.42 H new ATOM 0 HD2 TYR A 11 4.736 15.734 -16.157 1.00 62.41 H new ATOM 0 HE1 TYR A 11 0.300 15.492 -18.269 1.00 52.35 H new ATOM 0 HE2 TYR A 11 3.598 17.794 -16.857 1.00 10.03 H new ATOM 0 HH TYR A 11 1.807 18.693 -17.785 1.00 3.30 H new ATOM 146 N PHE A 12 6.589 11.609 -17.080 1.00 62.55 N ATOM 147 CA PHE A 12 7.653 10.711 -16.644 1.00 73.40 C ATOM 148 C PHE A 12 8.677 11.454 -15.793 1.00 32.51 C ATOM 149 O PHE A 12 8.867 12.664 -15.920 1.00 33.05 O ATOM 150 CB PHE A 12 8.343 10.077 -17.854 1.00 54.55 C ATOM 151 CG PHE A 12 9.057 11.071 -18.725 1.00 34.43 C ATOM 152 CD1 PHE A 12 8.345 11.937 -19.539 1.00 63.15 C ATOM 153 CD2 PHE A 12 10.441 11.138 -18.729 1.00 65.34 C ATOM 154 CE1 PHE A 12 9.000 12.853 -20.341 1.00 62.33 C ATOM 155 CE2 PHE A 12 11.102 12.051 -19.529 1.00 51.32 C ATOM 156 CZ PHE A 12 10.380 12.910 -20.337 1.00 33.44 C ATOM 0 H PHE A 12 6.912 12.525 -17.391 1.00 62.55 H new ATOM 0 HA PHE A 12 7.204 9.925 -16.037 1.00 73.40 H new ATOM 0 HB2 PHE A 12 9.058 9.332 -17.505 1.00 54.55 H new ATOM 0 HB3 PHE A 12 7.599 9.550 -18.452 1.00 54.55 H new ATOM 0 HD1 PHE A 12 7.266 11.896 -19.547 1.00 63.15 H new ATOM 0 HD2 PHE A 12 11.010 10.469 -18.100 1.00 65.34 H new ATOM 0 HE1 PHE A 12 8.433 13.523 -20.970 1.00 62.33 H new ATOM 0 HE2 PHE A 12 12.181 12.093 -19.523 1.00 51.32 H new ATOM 0 HZ PHE A 12 10.894 13.624 -20.964 1.00 33.44 H new ATOM 166 N PRO A 13 9.354 10.713 -14.902 1.00 5.13 N ATOM 167 CA PRO A 13 10.371 11.281 -14.011 1.00 14.21 C ATOM 168 C PRO A 13 11.628 11.705 -14.763 1.00 20.35 C ATOM 169 O PRO A 13 11.732 11.517 -15.975 1.00 24.24 O ATOM 170 CB PRO A 13 10.684 10.130 -13.051 1.00 54.23 C ATOM 171 CG PRO A 13 10.340 8.897 -13.814 1.00 32.34 C ATOM 172 CD PRO A 13 9.179 9.266 -14.697 1.00 42.10 C ATOM 0 HA PRO A 13 10.019 12.185 -13.514 1.00 14.21 H new ATOM 0 HB2 PRO A 13 11.734 10.134 -12.757 1.00 54.23 H new ATOM 0 HB3 PRO A 13 10.096 10.206 -12.136 1.00 54.23 H new ATOM 0 HG2 PRO A 13 11.188 8.556 -14.407 1.00 32.34 H new ATOM 0 HG3 PRO A 13 10.074 8.083 -13.140 1.00 32.34 H new ATOM 0 HD2 PRO A 13 9.202 8.721 -15.640 1.00 42.10 H new ATOM 0 HD3 PRO A 13 8.225 9.040 -14.222 1.00 42.10 H new ATOM 180 N CYS A 14 12.582 12.276 -14.035 1.00 11.21 N ATOM 181 CA CYS A 14 13.834 12.727 -14.632 1.00 32.34 C ATOM 182 C CYS A 14 15.002 11.868 -14.156 1.00 64.35 C ATOM 183 O CYS A 14 15.536 11.055 -14.909 1.00 61.45 O ATOM 184 CB CYS A 14 14.089 14.194 -14.284 1.00 24.32 C ATOM 185 SG CYS A 14 13.076 15.371 -15.236 1.00 61.21 S ATOM 0 H CYS A 14 12.512 12.437 -13.030 1.00 11.21 H new ATOM 0 HA CYS A 14 13.750 12.627 -15.714 1.00 32.34 H new ATOM 0 HB2 CYS A 14 13.897 14.343 -13.221 1.00 24.32 H new ATOM 0 HB3 CYS A 14 15.142 14.418 -14.452 1.00 24.32 H new ATOM 190 N GLY A 15 15.397 12.057 -12.900 1.00 75.13 N ATOM 191 CA GLY A 15 16.499 11.294 -12.346 1.00 10.13 C ATOM 192 C GLY A 15 16.389 11.124 -10.844 1.00 4.43 C ATOM 193 O GLY A 15 15.418 10.558 -10.346 1.00 35.25 O ATOM 0 H GLY A 15 14.973 12.725 -12.257 1.00 75.13 H new ATOM 0 HA2 GLY A 15 16.531 10.312 -12.818 1.00 10.13 H new ATOM 0 HA3 GLY A 15 17.438 11.793 -12.584 1.00 10.13 H new ATOM 197 N ASN A 16 17.390 11.615 -10.120 1.00 21.34 N ATOM 198 CA ASN A 16 17.402 11.513 -8.665 1.00 62.30 C ATOM 199 C ASN A 16 16.203 12.235 -8.058 1.00 64.34 C ATOM 200 O ASN A 16 15.570 11.734 -7.129 1.00 15.43 O ATOM 201 CB ASN A 16 18.701 12.096 -8.103 1.00 11.20 C ATOM 202 CG ASN A 16 18.816 13.588 -8.345 1.00 44.42 C ATOM 203 OD1 ASN A 16 18.479 14.397 -7.481 1.00 54.32 O ATOM 204 ND2 ASN A 16 19.295 13.961 -9.527 1.00 64.33 N ATOM 0 H ASN A 16 18.203 12.087 -10.517 1.00 21.34 H new ATOM 0 HA ASN A 16 17.340 10.458 -8.399 1.00 62.30 H new ATOM 0 HB2 ASN A 16 18.751 11.899 -7.032 1.00 11.20 H new ATOM 0 HB3 ASN A 16 19.551 11.590 -8.560 1.00 11.20 H new ATOM 0 HD21 ASN A 16 19.395 14.952 -9.747 1.00 64.33 H new ATOM 0 HD22 ASN A 16 19.562 13.256 -10.214 1.00 64.33 H new ATOM 211 N ILE A 17 15.897 13.413 -8.591 1.00 25.54 N ATOM 212 CA ILE A 17 14.774 14.202 -8.103 1.00 12.42 C ATOM 213 C ILE A 17 13.444 13.586 -8.525 1.00 60.13 C ATOM 214 O ILE A 17 12.409 13.831 -7.906 1.00 33.43 O ATOM 215 CB ILE A 17 14.839 15.653 -8.618 1.00 5.33 C ATOM 216 CG1 ILE A 17 16.147 16.314 -8.177 1.00 42.03 C ATOM 217 CG2 ILE A 17 13.642 16.448 -8.116 1.00 31.52 C ATOM 218 CD1 ILE A 17 16.288 17.745 -8.646 1.00 4.22 C ATOM 0 H ILE A 17 16.411 13.842 -9.361 1.00 25.54 H new ATOM 0 HA ILE A 17 14.842 14.207 -7.015 1.00 12.42 H new ATOM 0 HB ILE A 17 14.809 15.639 -9.707 1.00 5.33 H new ATOM 0 HG12 ILE A 17 16.209 16.289 -7.089 1.00 42.03 H new ATOM 0 HG13 ILE A 17 16.986 15.731 -8.557 1.00 42.03 H new ATOM 0 HG21 ILE A 17 13.702 17.471 -8.488 1.00 31.52 H new ATOM 0 HG22 ILE A 17 12.722 15.985 -8.474 1.00 31.52 H new ATOM 0 HG23 ILE A 17 13.643 16.458 -7.026 1.00 31.52 H new ATOM 0 HD11 ILE A 17 17.238 18.150 -8.297 1.00 4.22 H new ATOM 0 HD12 ILE A 17 16.258 17.776 -9.735 1.00 4.22 H new ATOM 0 HD13 ILE A 17 15.469 18.342 -8.244 1.00 4.22 H new ATOM 230 N THR A 18 13.480 12.781 -9.583 1.00 25.41 N ATOM 231 CA THR A 18 12.280 12.128 -10.087 1.00 60.33 C ATOM 232 C THR A 18 11.256 13.151 -10.565 1.00 24.14 C ATOM 233 O THR A 18 10.063 12.860 -10.646 1.00 73.50 O ATOM 234 CB THR A 18 11.633 11.234 -9.012 1.00 12.31 C ATOM 235 OG1 THR A 18 12.602 10.883 -8.018 1.00 55.23 O ATOM 236 CG2 THR A 18 11.056 9.971 -9.634 1.00 71.30 C ATOM 0 H THR A 18 14.328 12.566 -10.107 1.00 25.41 H new ATOM 0 HA THR A 18 12.588 11.507 -10.928 1.00 60.33 H new ATOM 0 HB THR A 18 10.822 11.793 -8.546 1.00 12.31 H new ATOM 0 HG1 THR A 18 12.182 10.316 -7.338 1.00 55.23 H new ATOM 0 HG21 THR A 18 10.605 9.356 -8.856 1.00 71.30 H new ATOM 0 HG22 THR A 18 10.297 10.241 -10.369 1.00 71.30 H new ATOM 0 HG23 THR A 18 11.852 9.410 -10.124 1.00 71.30 H new ATOM 244 N LYS A 19 11.729 14.352 -10.881 1.00 25.42 N ATOM 245 CA LYS A 19 10.857 15.419 -11.353 1.00 50.12 C ATOM 246 C LYS A 19 9.988 14.939 -12.512 1.00 1.11 C ATOM 247 O LYS A 19 10.485 14.679 -13.608 1.00 44.40 O ATOM 248 CB LYS A 19 11.687 16.628 -11.791 1.00 12.40 C ATOM 249 CG LYS A 19 10.868 17.716 -12.465 1.00 72.03 C ATOM 250 CD LYS A 19 11.744 18.865 -12.933 1.00 43.12 C ATOM 251 CE LYS A 19 11.150 19.562 -14.148 1.00 5.11 C ATOM 252 NZ LYS A 19 11.339 21.037 -14.088 1.00 42.33 N1+ ATOM 0 H LYS A 19 12.714 14.610 -10.818 1.00 25.42 H new ATOM 0 HA LYS A 19 10.205 15.712 -10.530 1.00 50.12 H new ATOM 0 HB2 LYS A 19 12.188 17.049 -10.919 1.00 12.40 H new ATOM 0 HB3 LYS A 19 12.466 16.294 -12.476 1.00 12.40 H new ATOM 0 HG2 LYS A 19 10.333 17.295 -13.316 1.00 72.03 H new ATOM 0 HG3 LYS A 19 10.117 18.090 -11.770 1.00 72.03 H new ATOM 0 HD2 LYS A 19 11.865 19.584 -12.123 1.00 43.12 H new ATOM 0 HD3 LYS A 19 12.738 18.490 -13.178 1.00 43.12 H new ATOM 0 HE2 LYS A 19 11.615 19.173 -15.054 1.00 5.11 H new ATOM 0 HE3 LYS A 19 10.086 19.334 -14.213 1.00 5.11 H new ATOM 0 HZ1 LYS A 19 10.921 21.475 -14.933 1.00 42.33 H new ATOM 0 HZ2 LYS A 19 10.873 21.412 -13.237 1.00 42.33 H new ATOM 0 HZ3 LYS A 19 12.355 21.256 -14.052 1.00 42.33 H new ATOM 266 N CYS A 20 8.687 14.825 -12.262 1.00 63.33 N ATOM 267 CA CYS A 20 7.749 14.378 -13.284 1.00 63.54 C ATOM 268 C CYS A 20 7.509 15.473 -14.319 1.00 21.52 C ATOM 269 O CYS A 20 7.131 16.594 -13.975 1.00 74.31 O ATOM 270 CB CYS A 20 6.423 13.967 -12.643 1.00 15.04 C ATOM 271 SG CYS A 20 6.605 12.941 -11.148 1.00 52.20 S ATOM 0 H CYS A 20 8.259 15.036 -11.360 1.00 63.33 H new ATOM 0 HA CYS A 20 8.184 13.515 -13.789 1.00 63.54 H new ATOM 0 HB2 CYS A 20 5.861 14.866 -12.388 1.00 15.04 H new ATOM 0 HB3 CYS A 20 5.832 13.419 -13.377 1.00 15.04 H new ATOM 276 N ILE A 21 7.730 15.141 -15.586 1.00 64.15 N ATOM 277 CA ILE A 21 7.537 16.096 -16.671 1.00 32.30 C ATOM 278 C ILE A 21 6.639 15.517 -17.758 1.00 71.35 C ATOM 279 O ILE A 21 6.496 14.302 -17.899 1.00 35.01 O ATOM 280 CB ILE A 21 8.879 16.515 -17.299 1.00 22.44 C ATOM 281 CG1 ILE A 21 9.767 15.288 -17.524 1.00 52.53 C ATOM 282 CG2 ILE A 21 9.585 17.529 -16.412 1.00 10.13 C ATOM 283 CD1 ILE A 21 10.850 15.508 -18.558 1.00 13.15 C ATOM 0 H ILE A 21 8.043 14.218 -15.887 1.00 64.15 H new ATOM 0 HA ILE A 21 7.059 16.974 -16.237 1.00 32.30 H new ATOM 0 HB ILE A 21 8.682 16.980 -18.265 1.00 22.44 H new ATOM 0 HG12 ILE A 21 10.230 15.006 -16.578 1.00 52.53 H new ATOM 0 HG13 ILE A 21 9.143 14.450 -17.835 1.00 52.53 H new ATOM 0 HG21 ILE A 21 10.532 17.815 -16.869 1.00 10.13 H new ATOM 0 HG22 ILE A 21 8.956 18.412 -16.297 1.00 10.13 H new ATOM 0 HG23 ILE A 21 9.774 17.087 -15.433 1.00 10.13 H new ATOM 0 HD11 ILE A 21 11.440 14.598 -18.666 1.00 13.15 H new ATOM 0 HD12 ILE A 21 10.393 15.760 -19.515 1.00 13.15 H new ATOM 0 HD13 ILE A 21 11.497 16.325 -18.239 1.00 13.15 H new ATOM 295 N PRO A 22 6.019 16.406 -18.549 1.00 61.42 N ATOM 296 CA PRO A 22 5.126 16.007 -19.641 1.00 35.52 C ATOM 297 C PRO A 22 5.878 15.354 -20.796 1.00 51.23 C ATOM 298 O PRO A 22 6.946 15.819 -21.192 1.00 62.34 O ATOM 299 CB PRO A 22 4.501 17.329 -20.089 1.00 14.55 C ATOM 300 CG PRO A 22 5.493 18.369 -19.699 1.00 20.05 C ATOM 301 CD PRO A 22 6.144 17.868 -18.439 1.00 2.21 C ATOM 0 HA PRO A 22 4.397 15.263 -19.320 1.00 35.52 H new ATOM 0 HB2 PRO A 22 4.321 17.337 -21.164 1.00 14.55 H new ATOM 0 HB3 PRO A 22 3.540 17.497 -19.603 1.00 14.55 H new ATOM 0 HG2 PRO A 22 6.231 18.519 -20.487 1.00 20.05 H new ATOM 0 HG3 PRO A 22 5.006 19.330 -19.531 1.00 20.05 H new ATOM 0 HD2 PRO A 22 7.187 18.178 -18.375 1.00 2.21 H new ATOM 0 HD3 PRO A 22 5.643 18.248 -17.549 1.00 2.21 H new ATOM 309 N GLN A 23 5.311 14.278 -21.332 1.00 24.43 N ATOM 310 CA GLN A 23 5.930 13.563 -22.442 1.00 71.32 C ATOM 311 C GLN A 23 6.318 14.525 -23.560 1.00 71.14 C ATOM 312 O GLN A 23 7.235 14.253 -24.337 1.00 2.34 O ATOM 313 CB GLN A 23 4.978 12.493 -22.981 1.00 43.55 C ATOM 314 CG GLN A 23 5.438 11.073 -22.700 1.00 71.32 C ATOM 315 CD GLN A 23 4.611 10.393 -21.627 1.00 2.52 C ATOM 316 OE1 GLN A 23 3.406 10.194 -21.787 1.00 41.35 O ATOM 317 NE2 GLN A 23 5.255 10.033 -20.522 1.00 52.42 N ATOM 0 H GLN A 23 4.425 13.883 -21.016 1.00 24.43 H new ATOM 0 HA GLN A 23 6.835 13.081 -22.072 1.00 71.32 H new ATOM 0 HB2 GLN A 23 3.992 12.641 -22.540 1.00 43.55 H new ATOM 0 HB3 GLN A 23 4.869 12.624 -24.058 1.00 43.55 H new ATOM 0 HG2 GLN A 23 5.384 10.489 -23.619 1.00 71.32 H new ATOM 0 HG3 GLN A 23 6.484 11.088 -22.392 1.00 71.32 H new ATOM 0 HE21 GLN A 23 6.254 10.217 -20.431 1.00 52.42 H new ATOM 0 HE22 GLN A 23 4.750 9.573 -19.765 1.00 52.42 H new ATOM 326 N PHE A 24 5.615 15.650 -23.637 1.00 74.04 N ATOM 327 CA PHE A 24 5.885 16.652 -24.662 1.00 13.13 C ATOM 328 C PHE A 24 7.360 17.043 -24.664 1.00 2.31 C ATOM 329 O PHE A 24 7.900 17.463 -25.687 1.00 54.30 O ATOM 330 CB PHE A 24 5.018 17.892 -24.433 1.00 73.12 C ATOM 331 CG PHE A 24 3.933 18.061 -25.459 1.00 33.44 C ATOM 332 CD1 PHE A 24 4.200 18.668 -26.676 1.00 34.44 C ATOM 333 CD2 PHE A 24 2.646 17.614 -25.205 1.00 43.24 C ATOM 334 CE1 PHE A 24 3.204 18.825 -27.621 1.00 25.31 C ATOM 335 CE2 PHE A 24 1.646 17.768 -26.147 1.00 25.41 C ATOM 336 CZ PHE A 24 1.926 18.375 -27.356 1.00 55.53 C ATOM 0 H PHE A 24 4.854 15.891 -23.002 1.00 74.04 H new ATOM 0 HA PHE A 24 5.640 16.219 -25.632 1.00 13.13 H new ATOM 0 HB2 PHE A 24 4.565 17.832 -23.443 1.00 73.12 H new ATOM 0 HB3 PHE A 24 5.654 18.777 -24.439 1.00 73.12 H new ATOM 0 HD1 PHE A 24 5.198 19.022 -26.888 1.00 34.44 H new ATOM 0 HD2 PHE A 24 2.422 17.140 -24.261 1.00 43.24 H new ATOM 0 HE1 PHE A 24 3.425 19.299 -28.566 1.00 25.31 H new ATOM 0 HE2 PHE A 24 0.647 17.414 -25.938 1.00 25.41 H new ATOM 0 HZ PHE A 24 1.146 18.497 -28.093 1.00 55.53 H new ATOM 346 N TRP A 25 8.004 16.902 -23.512 1.00 3.03 N ATOM 347 CA TRP A 25 9.417 17.242 -23.380 1.00 72.22 C ATOM 348 C TRP A 25 10.268 15.985 -23.237 1.00 31.42 C ATOM 349 O TRP A 25 11.216 15.951 -22.453 1.00 4.33 O ATOM 350 CB TRP A 25 9.632 18.158 -22.175 1.00 23.14 C ATOM 351 CG TRP A 25 8.622 19.260 -22.078 1.00 40.31 C ATOM 352 CD1 TRP A 25 7.866 19.770 -23.094 1.00 35.30 C ATOM 353 CD2 TRP A 25 8.259 19.989 -20.900 1.00 34.11 C ATOM 354 NE1 TRP A 25 7.055 20.772 -22.619 1.00 73.31 N ATOM 355 CE2 TRP A 25 7.276 20.925 -21.276 1.00 51.11 C ATOM 356 CE3 TRP A 25 8.667 19.941 -19.565 1.00 30.12 C ATOM 357 CZ2 TRP A 25 6.699 21.804 -20.365 1.00 14.31 C ATOM 358 CZ3 TRP A 25 8.093 20.815 -18.661 1.00 72.21 C ATOM 359 CH2 TRP A 25 7.117 21.735 -19.063 1.00 14.30 C ATOM 0 H TRP A 25 7.572 16.555 -22.656 1.00 3.03 H new ATOM 0 HA TRP A 25 9.725 17.766 -24.285 1.00 72.22 H new ATOM 0 HB2 TRP A 25 9.597 17.561 -21.263 1.00 23.14 H new ATOM 0 HB3 TRP A 25 10.630 18.593 -22.232 1.00 23.14 H new ATOM 0 HD1 TRP A 25 7.900 19.435 -24.120 1.00 35.30 H new ATOM 0 HE1 TRP A 25 6.395 21.314 -23.176 1.00 73.31 H new ATOM 0 HE3 TRP A 25 9.418 19.234 -19.245 1.00 30.12 H new ATOM 0 HZ2 TRP A 25 5.948 22.516 -20.674 1.00 14.31 H new ATOM 0 HZ3 TRP A 25 8.403 20.788 -17.627 1.00 72.21 H new ATOM 0 HH2 TRP A 25 6.686 22.403 -18.332 1.00 14.30 H new ATOM 370 N ARG A 26 9.923 14.952 -23.999 1.00 33.03 N ATOM 371 CA ARG A 26 10.654 13.692 -23.956 1.00 25.34 C ATOM 372 C ARG A 26 11.428 13.468 -25.251 1.00 63.44 C ATOM 373 O ARG A 26 10.881 13.604 -26.346 1.00 21.34 O ATOM 374 CB ARG A 26 9.693 12.526 -23.716 1.00 0.32 C ATOM 375 CG ARG A 26 10.387 11.238 -23.306 1.00 63.42 C ATOM 376 CD ARG A 26 9.515 10.404 -22.381 1.00 12.31 C ATOM 377 NE ARG A 26 9.647 8.973 -22.646 1.00 2.31 N ATOM 378 CZ ARG A 26 8.930 8.042 -22.026 1.00 51.24 C ATOM 379 NH1 ARG A 26 8.034 8.390 -21.113 1.00 31.52 N1+ ATOM 380 NH2 ARG A 26 9.107 6.761 -22.322 1.00 32.23 N ATOM 0 H ARG A 26 9.141 14.963 -24.654 1.00 33.03 H new ATOM 0 HA ARG A 26 11.365 13.743 -23.131 1.00 25.34 H new ATOM 0 HB2 ARG A 26 8.981 12.807 -22.940 1.00 0.32 H new ATOM 0 HB3 ARG A 26 9.120 12.346 -24.625 1.00 0.32 H new ATOM 0 HG2 ARG A 26 10.634 10.658 -24.195 1.00 63.42 H new ATOM 0 HG3 ARG A 26 11.327 11.473 -22.807 1.00 63.42 H new ATOM 0 HD2 ARG A 26 9.787 10.607 -21.345 1.00 12.31 H new ATOM 0 HD3 ARG A 26 8.473 10.700 -22.501 1.00 12.31 H new ATOM 0 HE ARG A 26 10.326 8.673 -23.345 1.00 2.31 H new ATOM 0 HH11 ARG A 26 7.894 9.374 -20.885 1.00 31.52 H new ATOM 0 HH12 ARG A 26 7.485 7.673 -20.638 1.00 31.52 H new ATOM 0 HH21 ARG A 26 9.794 6.490 -23.026 1.00 32.23 H new ATOM 0 HH22 ARG A 26 8.556 6.047 -21.846 1.00 32.23 H new ATOM 394 N CYS A 27 12.705 13.123 -25.120 1.00 64.03 N ATOM 395 CA CYS A 27 13.556 12.881 -26.279 1.00 52.04 C ATOM 396 C CYS A 27 13.433 14.018 -27.290 1.00 4.24 C ATOM 397 O CYS A 27 13.535 13.801 -28.498 1.00 5.53 O ATOM 398 CB CYS A 27 13.185 11.553 -26.941 1.00 60.21 C ATOM 399 SG CYS A 27 13.005 10.165 -25.775 1.00 4.34 S ATOM 0 H CYS A 27 13.173 13.005 -24.222 1.00 64.03 H new ATOM 0 HA CYS A 27 14.590 12.832 -25.937 1.00 52.04 H new ATOM 0 HB2 CYS A 27 12.249 11.680 -27.485 1.00 60.21 H new ATOM 0 HB3 CYS A 27 13.949 11.300 -27.676 1.00 60.21 H new ATOM 404 N ASP A 28 13.215 15.228 -26.788 1.00 51.31 N ATOM 405 CA ASP A 28 13.080 16.400 -27.646 1.00 21.33 C ATOM 406 C ASP A 28 14.423 17.101 -27.821 1.00 45.35 C ATOM 407 O ASP A 28 14.706 17.666 -28.877 1.00 4.32 O ATOM 408 CB ASP A 28 12.054 17.372 -27.061 1.00 3.01 C ATOM 409 CG ASP A 28 12.689 18.404 -26.150 1.00 23.20 C ATOM 410 OD1 ASP A 28 13.289 18.006 -25.129 1.00 35.15 O ATOM 411 OD2 ASP A 28 12.588 19.609 -26.458 1.00 12.23 O1- ATOM 0 H ASP A 28 13.128 15.424 -25.791 1.00 51.31 H new ATOM 0 HA ASP A 28 12.734 16.067 -28.624 1.00 21.33 H new ATOM 0 HB2 ASP A 28 11.534 17.880 -27.874 1.00 3.01 H new ATOM 0 HB3 ASP A 28 11.304 16.812 -26.503 1.00 3.01 H new ATOM 416 N GLY A 29 15.247 17.063 -26.778 1.00 11.13 N ATOM 417 CA GLY A 29 16.549 17.700 -26.837 1.00 13.23 C ATOM 418 C GLY A 29 16.638 18.922 -25.944 1.00 11.33 C ATOM 419 O GLY A 29 17.116 19.973 -26.367 1.00 11.31 O ATOM 0 H GLY A 29 15.035 16.602 -25.893 1.00 11.13 H new ATOM 0 HA2 GLY A 29 17.315 16.982 -26.543 1.00 13.23 H new ATOM 0 HA3 GLY A 29 16.762 17.990 -27.866 1.00 13.23 H new ATOM 423 N GLN A 30 16.174 18.783 -24.706 1.00 12.31 N ATOM 424 CA GLN A 30 16.201 19.885 -23.753 1.00 4.34 C ATOM 425 C GLN A 30 16.649 19.404 -22.376 1.00 72.35 C ATOM 426 O GLN A 30 16.331 18.289 -21.963 1.00 61.51 O ATOM 427 CB GLN A 30 14.820 20.537 -23.654 1.00 71.20 C ATOM 428 CG GLN A 30 14.683 21.802 -24.485 1.00 64.32 C ATOM 429 CD GLN A 30 15.189 23.034 -23.762 1.00 33.53 C ATOM 430 OE1 GLN A 30 16.248 23.009 -23.135 1.00 62.40 O ATOM 431 NE2 GLN A 30 14.431 24.121 -23.844 1.00 22.31 N ATOM 0 H GLN A 30 15.775 17.918 -24.340 1.00 12.31 H new ATOM 0 HA GLN A 30 16.918 20.623 -24.111 1.00 4.34 H new ATOM 0 HB2 GLN A 30 14.065 19.819 -23.974 1.00 71.20 H new ATOM 0 HB3 GLN A 30 14.613 20.774 -22.610 1.00 71.20 H new ATOM 0 HG2 GLN A 30 15.234 21.681 -25.417 1.00 64.32 H new ATOM 0 HG3 GLN A 30 13.636 21.946 -24.750 1.00 64.32 H new ATOM 0 HE21 GLN A 30 13.560 24.097 -24.375 1.00 22.31 H new ATOM 0 HE22 GLN A 30 14.719 24.980 -23.376 1.00 22.31 H new ATOM 440 N VAL A 31 17.389 20.253 -21.670 1.00 34.43 N ATOM 441 CA VAL A 31 17.880 19.914 -20.339 1.00 54.42 C ATOM 442 C VAL A 31 16.856 20.273 -19.268 1.00 3.21 C ATOM 443 O VAL A 31 17.169 20.294 -18.078 1.00 23.23 O ATOM 444 CB VAL A 31 19.205 20.636 -20.030 1.00 73.42 C ATOM 445 CG1 VAL A 31 19.890 20.002 -18.829 1.00 64.53 C ATOM 446 CG2 VAL A 31 20.118 20.618 -21.246 1.00 75.44 C ATOM 0 H VAL A 31 17.662 21.180 -21.997 1.00 34.43 H new ATOM 0 HA VAL A 31 18.050 18.837 -20.328 1.00 54.42 H new ATOM 0 HB VAL A 31 18.984 21.675 -19.786 1.00 73.42 H new ATOM 0 HG11 VAL A 31 20.824 20.525 -18.625 1.00 64.53 H new ATOM 0 HG12 VAL A 31 19.237 20.073 -17.959 1.00 64.53 H new ATOM 0 HG13 VAL A 31 20.100 18.954 -19.041 1.00 64.53 H new ATOM 0 HG21 VAL A 31 21.049 21.133 -21.009 1.00 75.44 H new ATOM 0 HG22 VAL A 31 20.334 19.586 -21.524 1.00 75.44 H new ATOM 0 HG23 VAL A 31 19.626 21.122 -22.078 1.00 75.44 H new ATOM 456 N ASP A 32 15.632 20.557 -19.699 1.00 22.51 N ATOM 457 CA ASP A 32 14.560 20.914 -18.776 1.00 25.11 C ATOM 458 C ASP A 32 14.646 20.086 -17.498 1.00 52.33 C ATOM 459 O ASP A 32 14.463 20.604 -16.396 1.00 10.53 O ATOM 460 CB ASP A 32 13.198 20.711 -19.441 1.00 11.33 C ATOM 461 CG ASP A 32 13.111 21.379 -20.799 1.00 23.13 C ATOM 462 OD1 ASP A 32 13.614 22.514 -20.935 1.00 63.21 O ATOM 463 OD2 ASP A 32 12.541 20.766 -21.725 1.00 40.42 O1- ATOM 0 H ASP A 32 15.357 20.547 -20.681 1.00 22.51 H new ATOM 0 HA ASP A 32 14.674 21.966 -18.514 1.00 25.11 H new ATOM 0 HB2 ASP A 32 13.006 19.644 -19.552 1.00 11.33 H new ATOM 0 HB3 ASP A 32 12.418 21.109 -18.793 1.00 11.33 H new ATOM 468 N CYS A 33 14.922 18.795 -17.652 1.00 22.22 N ATOM 469 CA CYS A 33 15.029 17.894 -16.511 1.00 72.12 C ATOM 470 C CYS A 33 16.078 18.393 -15.521 1.00 72.41 C ATOM 471 O CYS A 33 17.128 18.898 -15.915 1.00 51.35 O ATOM 472 CB CYS A 33 15.387 16.482 -16.982 1.00 4.32 C ATOM 473 SG CYS A 33 13.970 15.339 -17.048 1.00 23.03 S ATOM 0 H CYS A 33 15.076 18.349 -18.557 1.00 22.22 H new ATOM 0 HA CYS A 33 14.063 17.868 -16.007 1.00 72.12 H new ATOM 0 HB2 CYS A 33 15.837 16.544 -17.973 1.00 4.32 H new ATOM 0 HB3 CYS A 33 16.143 16.069 -16.314 1.00 4.32 H new ATOM 478 N ASP A 34 15.784 18.246 -14.234 1.00 32.33 N ATOM 479 CA ASP A 34 16.701 18.680 -13.186 1.00 72.44 C ATOM 480 C ASP A 34 18.068 18.025 -13.355 1.00 31.13 C ATOM 481 O ASP A 34 19.097 18.627 -13.051 1.00 23.13 O ATOM 482 CB ASP A 34 16.128 18.346 -11.807 1.00 42.14 C ATOM 483 CG ASP A 34 15.033 19.306 -11.388 1.00 4.14 C ATOM 484 OD1 ASP A 34 15.234 20.531 -11.522 1.00 24.24 O1- ATOM 485 OD2 ASP A 34 13.975 18.833 -10.922 1.00 60.11 O ATOM 0 H ASP A 34 14.918 17.830 -13.891 1.00 32.33 H new ATOM 0 HA ASP A 34 16.823 19.760 -13.268 1.00 72.44 H new ATOM 0 HB2 ASP A 34 15.733 17.330 -11.817 1.00 42.14 H new ATOM 0 HB3 ASP A 34 16.929 18.369 -11.068 1.00 42.14 H new ATOM 490 N ASN A 35 18.070 16.789 -13.842 1.00 73.21 N ATOM 491 CA ASN A 35 19.311 16.051 -14.050 1.00 40.52 C ATOM 492 C ASN A 35 19.584 15.854 -15.539 1.00 31.04 C ATOM 493 O ASN A 35 20.514 15.146 -15.921 1.00 32.15 O ATOM 494 CB ASN A 35 19.245 14.694 -13.347 1.00 65.45 C ATOM 495 CG ASN A 35 17.835 14.141 -13.288 1.00 61.01 C ATOM 496 OD1 ASN A 35 17.394 13.433 -14.194 1.00 10.34 O ATOM 497 ND2 ASN A 35 17.119 14.462 -12.217 1.00 2.33 N ATOM 0 H ASN A 35 17.226 16.277 -14.100 1.00 73.21 H new ATOM 0 HA ASN A 35 20.128 16.634 -13.624 1.00 40.52 H new ATOM 0 HB2 ASN A 35 19.888 13.986 -13.869 1.00 65.45 H new ATOM 0 HB3 ASN A 35 19.636 14.793 -12.334 1.00 65.45 H new ATOM 0 HD21 ASN A 35 16.163 14.119 -12.121 1.00 2.33 H new ATOM 0 HD22 ASN A 35 17.525 15.052 -11.490 1.00 2.33 H new ATOM 504 N GLY A 36 18.765 16.486 -16.373 1.00 51.03 N ATOM 505 CA GLY A 36 18.934 16.368 -17.810 1.00 61.22 C ATOM 506 C GLY A 36 19.019 14.925 -18.267 1.00 14.25 C ATOM 507 O GLY A 36 19.690 14.617 -19.253 1.00 11.44 O ATOM 0 H GLY A 36 17.987 17.078 -16.080 1.00 51.03 H new ATOM 0 HA2 GLY A 36 18.099 16.856 -18.312 1.00 61.22 H new ATOM 0 HA3 GLY A 36 19.839 16.895 -18.111 1.00 61.22 H new ATOM 511 N SER A 37 18.338 14.037 -17.549 1.00 0.00 N ATOM 512 CA SER A 37 18.344 12.618 -17.883 1.00 72.12 C ATOM 513 C SER A 37 17.560 12.359 -19.165 1.00 70.15 C ATOM 514 O SER A 37 17.786 11.363 -19.855 1.00 13.53 O ATOM 515 CB SER A 37 17.750 11.800 -16.735 1.00 12.55 C ATOM 516 OG SER A 37 17.838 10.411 -17.000 1.00 61.30 O ATOM 0 H SER A 37 17.775 14.276 -16.732 1.00 0.00 H new ATOM 0 HA SER A 37 19.378 12.311 -18.041 1.00 72.12 H new ATOM 0 HB2 SER A 37 18.277 12.031 -15.809 1.00 12.55 H new ATOM 0 HB3 SER A 37 16.707 12.080 -16.587 1.00 12.55 H new ATOM 0 HG SER A 37 17.453 9.910 -16.251 1.00 61.30 H new ATOM 522 N ASP A 38 16.637 13.262 -19.481 1.00 30.43 N ATOM 523 CA ASP A 38 15.819 13.133 -20.681 1.00 21.05 C ATOM 524 C ASP A 38 16.687 13.163 -21.936 1.00 22.02 C ATOM 525 O ASP A 38 16.312 12.620 -22.974 1.00 14.33 O ATOM 526 CB ASP A 38 14.779 14.253 -20.738 1.00 63.00 C ATOM 527 CG ASP A 38 15.344 15.590 -20.297 1.00 52.12 C ATOM 528 OD1 ASP A 38 16.572 15.782 -20.412 1.00 44.24 O ATOM 529 OD2 ASP A 38 14.556 16.444 -19.839 1.00 61.11 O1- ATOM 0 H ASP A 38 16.437 14.091 -18.922 1.00 30.43 H new ATOM 0 HA ASP A 38 15.305 12.173 -20.639 1.00 21.05 H new ATOM 0 HB2 ASP A 38 14.399 14.340 -21.756 1.00 63.00 H new ATOM 0 HB3 ASP A 38 13.933 13.992 -20.103 1.00 63.00 H new ATOM 534 N GLU A 39 17.847 13.803 -21.830 1.00 62.55 N ATOM 535 CA GLU A 39 18.766 13.905 -22.959 1.00 25.13 C ATOM 536 C GLU A 39 19.994 13.026 -22.741 1.00 5.10 C ATOM 537 O GLU A 39 21.113 13.409 -23.083 1.00 44.04 O ATOM 538 CB GLU A 39 19.197 15.359 -23.164 1.00 64.11 C ATOM 539 CG GLU A 39 18.049 16.351 -23.085 1.00 34.21 C ATOM 540 CD GLU A 39 16.765 15.806 -23.679 1.00 61.45 C ATOM 541 OE1 GLU A 39 16.837 15.131 -24.727 1.00 71.54 O ATOM 542 OE2 GLU A 39 15.688 16.053 -23.098 1.00 44.12 O1- ATOM 0 H GLU A 39 18.173 14.258 -20.977 1.00 62.55 H new ATOM 0 HA GLU A 39 18.245 13.558 -23.851 1.00 25.13 H new ATOM 0 HB2 GLU A 39 19.942 15.618 -22.412 1.00 64.11 H new ATOM 0 HB3 GLU A 39 19.680 15.452 -24.137 1.00 64.11 H new ATOM 0 HG2 GLU A 39 17.877 16.620 -22.043 1.00 34.21 H new ATOM 0 HG3 GLU A 39 18.327 17.266 -23.608 1.00 34.21 H new ATOM 549 N GLN A 40 19.777 11.846 -22.168 1.00 51.00 N ATOM 550 CA GLN A 40 20.865 10.913 -21.904 1.00 11.34 C ATOM 551 C GLN A 40 20.622 9.581 -22.604 1.00 63.44 C ATOM 552 O GLN A 40 20.465 8.547 -21.956 1.00 52.14 O ATOM 553 CB GLN A 40 21.020 10.691 -20.398 1.00 35.21 C ATOM 554 CG GLN A 40 21.913 11.717 -19.720 1.00 31.32 C ATOM 555 CD GLN A 40 22.681 11.138 -18.548 1.00 32.24 C ATOM 556 OE1 GLN A 40 22.915 9.931 -18.479 1.00 74.31 O ATOM 557 NE2 GLN A 40 23.078 11.998 -17.617 1.00 64.30 N ATOM 0 H GLN A 40 18.857 11.514 -21.878 1.00 51.00 H new ATOM 0 HA GLN A 40 21.785 11.346 -22.297 1.00 11.34 H new ATOM 0 HB2 GLN A 40 20.035 10.715 -19.932 1.00 35.21 H new ATOM 0 HB3 GLN A 40 21.429 9.695 -20.226 1.00 35.21 H new ATOM 0 HG2 GLN A 40 22.617 12.118 -20.449 1.00 31.32 H new ATOM 0 HG3 GLN A 40 21.303 12.551 -19.373 1.00 31.32 H new ATOM 0 HE21 GLN A 40 22.862 12.990 -17.714 1.00 64.30 H new ATOM 0 HE22 GLN A 40 23.598 11.666 -16.805 1.00 64.30 H new ATOM 566 N GLY A 41 20.594 9.614 -23.933 1.00 35.50 N ATOM 567 CA GLY A 41 20.369 8.402 -24.700 1.00 20.43 C ATOM 568 C GLY A 41 19.238 8.549 -25.699 1.00 60.41 C ATOM 569 O GLY A 41 19.057 7.699 -26.572 1.00 44.43 O ATOM 0 H GLY A 41 20.723 10.457 -24.492 1.00 35.50 H new ATOM 0 HA2 GLY A 41 21.284 8.135 -25.229 1.00 20.43 H new ATOM 0 HA3 GLY A 41 20.144 7.581 -24.019 1.00 20.43 H new ATOM 573 N CYS A 42 18.474 9.629 -25.571 1.00 65.34 N ATOM 574 CA CYS A 42 17.355 9.884 -26.468 1.00 41.42 C ATOM 575 C CYS A 42 17.688 11.005 -27.449 1.00 3.12 C ATOM 576 O CYS A 42 18.818 11.491 -27.447 1.00 72.24 O ATOM 577 CB CYS A 42 16.104 10.250 -25.666 1.00 31.44 C ATOM 578 SG CYS A 42 14.722 9.081 -25.871 1.00 62.02 S ATOM 0 H CYS A 42 18.610 10.341 -24.854 1.00 65.34 H new ATOM 0 HA CYS A 42 17.162 8.973 -27.035 1.00 41.42 H new ATOM 0 HB2 CYS A 42 16.366 10.305 -24.609 1.00 31.44 H new ATOM 0 HB3 CYS A 42 15.772 11.244 -25.964 1.00 31.44 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.402 17.874 -22.154 1.00 65.52 CA