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 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0291 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.635 X(o=-0.64,f=-0.3) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.289 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.74 K(o=-0.74,f=-2.5!) USER MOD Single : A 30 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.14) USER MOD Single : A 35 ASN : amide:sc= -3.57 K(o=-3.6,f=-8.7!) USER MOD Single : A 37 SER OG : rot -157:sc= 0.671 USER MOD Single : A 40 GLN : amide:sc= -0.706 K(o=-0.71,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.511 3.705 0.761 1.00 12.12 N ATOM 2 CA GLY A 1 2.184 3.920 2.030 1.00 74.12 C ATOM 3 C GLY A 1 1.874 5.278 2.627 1.00 43.21 C ATOM 4 O GLY A 1 0.771 5.510 3.123 1.00 61.45 O ATOM 0 H1 GLY A 1 1.755 2.763 0.394 1.00 12.12 H new ATOM 0 H2 GLY A 1 0.482 3.767 0.899 1.00 12.12 H new ATOM 0 H3 GLY A 1 1.813 4.431 0.080 1.00 12.12 H new ATOM 0 HA2 GLY A 1 1.886 3.141 2.732 1.00 74.12 H new ATOM 0 HA3 GLY A 1 3.261 3.826 1.887 1.00 74.12 H new ATOM 8 N SER A 2 2.850 6.179 2.581 1.00 3.05 N ATOM 9 CA SER A 2 2.679 7.520 3.128 1.00 40.32 C ATOM 10 C SER A 2 3.421 8.550 2.283 1.00 61.14 C ATOM 11 O SER A 2 2.849 9.560 1.874 1.00 40.11 O ATOM 12 CB SER A 2 3.180 7.573 4.573 1.00 54.43 C ATOM 13 OG SER A 2 3.797 8.817 4.853 1.00 53.32 O ATOM 0 H SER A 2 3.767 6.005 2.171 1.00 3.05 H new ATOM 0 HA SER A 2 1.616 7.759 3.111 1.00 40.32 H new ATOM 0 HB2 SER A 2 2.346 7.415 5.257 1.00 54.43 H new ATOM 0 HB3 SER A 2 3.890 6.764 4.745 1.00 54.43 H new ATOM 0 HG SER A 2 4.107 8.826 5.783 1.00 53.32 H new ATOM 19 N GLN A 3 4.698 8.286 2.025 1.00 74.25 N ATOM 20 CA GLN A 3 5.519 9.189 1.228 1.00 0.33 C ATOM 21 C GLN A 3 6.173 8.449 0.066 1.00 53.32 C ATOM 22 O GLN A 3 7.190 7.779 0.238 1.00 23.13 O ATOM 23 CB GLN A 3 6.592 9.842 2.102 1.00 71.52 C ATOM 24 CG GLN A 3 6.730 11.339 1.882 1.00 75.14 C ATOM 25 CD GLN A 3 7.668 11.992 2.878 1.00 73.14 C ATOM 26 OE1 GLN A 3 8.739 11.464 3.177 1.00 62.10 O ATOM 27 NE2 GLN A 3 7.270 13.147 3.398 1.00 71.14 N ATOM 0 H GLN A 3 5.186 7.454 2.357 1.00 74.25 H new ATOM 0 HA GLN A 3 4.871 9.965 0.821 1.00 0.33 H new ATOM 0 HB2 GLN A 3 6.356 9.658 3.150 1.00 71.52 H new ATOM 0 HB3 GLN A 3 7.551 9.364 1.902 1.00 71.52 H new ATOM 0 HG2 GLN A 3 7.095 11.522 0.871 1.00 75.14 H new ATOM 0 HG3 GLN A 3 5.747 11.805 1.955 1.00 75.14 H new ATOM 0 HE21 GLN A 3 6.374 13.549 3.122 1.00 71.14 H new ATOM 0 HE22 GLN A 3 7.860 13.632 4.074 1.00 71.14 H new ATOM 36 N ASP A 4 5.581 8.576 -1.117 1.00 44.35 N ATOM 37 CA ASP A 4 6.107 7.920 -2.309 1.00 45.30 C ATOM 38 C ASP A 4 6.085 8.866 -3.506 1.00 31.35 C ATOM 39 O ASP A 4 5.171 9.679 -3.650 1.00 43.24 O ATOM 40 CB ASP A 4 5.297 6.661 -2.623 1.00 1.44 C ATOM 41 CG ASP A 4 3.804 6.883 -2.480 1.00 45.32 C ATOM 42 OD1 ASP A 4 3.168 7.297 -3.472 1.00 64.23 O ATOM 43 OD2 ASP A 4 3.272 6.642 -1.377 1.00 21.10 O1- ATOM 0 H ASP A 4 4.737 9.127 -1.276 1.00 44.35 H new ATOM 0 HA ASP A 4 7.141 7.638 -2.112 1.00 45.30 H new ATOM 0 HB2 ASP A 4 5.517 6.335 -3.639 1.00 1.44 H new ATOM 0 HB3 ASP A 4 5.607 5.857 -1.956 1.00 1.44 H new ATOM 48 N VAL A 5 7.096 8.756 -4.360 1.00 63.24 N ATOM 49 CA VAL A 5 7.193 9.601 -5.544 1.00 2.02 C ATOM 50 C VAL A 5 6.456 8.980 -6.725 1.00 23.31 C ATOM 51 O VAL A 5 6.576 7.782 -6.986 1.00 64.54 O ATOM 52 CB VAL A 5 8.661 9.847 -5.940 1.00 60.11 C ATOM 53 CG1 VAL A 5 8.743 10.802 -7.121 1.00 61.31 C ATOM 54 CG2 VAL A 5 9.450 10.382 -4.755 1.00 12.34 C ATOM 0 H VAL A 5 7.861 8.089 -4.254 1.00 63.24 H new ATOM 0 HA VAL A 5 6.729 10.554 -5.291 1.00 2.02 H new ATOM 0 HB VAL A 5 9.102 8.897 -6.241 1.00 60.11 H new ATOM 0 HG11 VAL A 5 9.788 10.964 -7.386 1.00 61.31 H new ATOM 0 HG12 VAL A 5 8.214 10.374 -7.973 1.00 61.31 H new ATOM 0 HG13 VAL A 5 8.286 11.754 -6.852 1.00 61.31 H new ATOM 0 HG21 VAL A 5 10.485 10.550 -5.053 1.00 12.34 H new ATOM 0 HG22 VAL A 5 9.011 11.322 -4.421 1.00 12.34 H new ATOM 0 HG23 VAL A 5 9.420 9.658 -3.941 1.00 12.34 H new ATOM 64 N THR A 6 5.692 9.801 -7.438 1.00 14.11 N ATOM 65 CA THR A 6 4.934 9.333 -8.591 1.00 64.24 C ATOM 66 C THR A 6 4.645 10.473 -9.559 1.00 53.13 C ATOM 67 O THR A 6 4.845 11.644 -9.234 1.00 43.12 O ATOM 68 CB THR A 6 3.602 8.687 -8.163 1.00 71.43 C ATOM 69 OG1 THR A 6 3.469 8.735 -6.739 1.00 2.52 O ATOM 70 CG2 THR A 6 3.525 7.242 -8.635 1.00 50.33 C ATOM 0 H THR A 6 5.582 10.795 -7.237 1.00 14.11 H new ATOM 0 HA THR A 6 5.549 8.584 -9.090 1.00 64.24 H new ATOM 0 HB THR A 6 2.788 9.248 -8.623 1.00 71.43 H new ATOM 0 HG1 THR A 6 2.619 8.324 -6.476 1.00 2.52 H new ATOM 0 HG21 THR A 6 2.576 6.807 -8.321 1.00 50.33 H new ATOM 0 HG22 THR A 6 3.597 7.210 -9.722 1.00 50.33 H new ATOM 0 HG23 THR A 6 4.347 6.673 -8.200 1.00 50.33 H new ATOM 78 N CYS A 7 4.172 10.126 -10.751 1.00 75.40 N ATOM 79 CA CYS A 7 3.854 11.121 -11.768 1.00 61.24 C ATOM 80 C CYS A 7 2.437 10.923 -12.299 1.00 45.44 C ATOM 81 O CYS A 7 1.659 10.146 -11.746 1.00 50.23 O ATOM 82 CB CYS A 7 4.858 11.042 -12.920 1.00 24.10 C ATOM 83 SG CYS A 7 6.600 11.031 -12.388 1.00 71.45 S ATOM 0 H CYS A 7 4.000 9.162 -11.037 1.00 75.40 H new ATOM 0 HA CYS A 7 3.916 12.107 -11.308 1.00 61.24 H new ATOM 0 HB2 CYS A 7 4.660 10.140 -13.499 1.00 24.10 H new ATOM 0 HB3 CYS A 7 4.698 11.890 -13.586 1.00 24.10 H new ATOM 88 N SER A 8 2.110 11.631 -13.376 1.00 63.33 N ATOM 89 CA SER A 8 0.787 11.535 -13.981 1.00 14.44 C ATOM 90 C SER A 8 0.797 10.568 -15.161 1.00 14.21 C ATOM 91 O SER A 8 1.807 9.920 -15.440 1.00 11.10 O ATOM 92 CB SER A 8 0.314 12.915 -14.442 1.00 70.24 C ATOM 93 OG SER A 8 -0.610 13.470 -13.522 1.00 52.51 O ATOM 0 H SER A 8 2.743 12.277 -13.847 1.00 63.33 H new ATOM 0 HA SER A 8 0.097 11.154 -13.228 1.00 14.44 H new ATOM 0 HB2 SER A 8 1.171 13.580 -14.548 1.00 70.24 H new ATOM 0 HB3 SER A 8 -0.150 12.834 -15.425 1.00 70.24 H new ATOM 0 HG SER A 8 -0.896 14.352 -13.838 1.00 52.51 H new ATOM 99 N LEU A 9 -0.335 10.475 -15.850 1.00 45.12 N ATOM 100 CA LEU A 9 -0.458 9.587 -17.001 1.00 53.42 C ATOM 101 C LEU A 9 0.426 10.059 -18.151 1.00 2.25 C ATOM 102 O LEU A 9 1.244 9.301 -18.670 1.00 21.42 O ATOM 103 CB LEU A 9 -1.916 9.515 -17.461 1.00 1.43 C ATOM 104 CG LEU A 9 -2.665 10.847 -17.528 1.00 25.03 C ATOM 105 CD1 LEU A 9 -2.969 11.215 -18.972 1.00 10.34 C ATOM 106 CD2 LEU A 9 -3.947 10.779 -16.710 1.00 51.23 C ATOM 0 H LEU A 9 -1.180 11.003 -15.632 1.00 45.12 H new ATOM 0 HA LEU A 9 -0.129 8.593 -16.698 1.00 53.42 H new ATOM 0 HB2 LEU A 9 -1.942 9.056 -18.449 1.00 1.43 H new ATOM 0 HB3 LEU A 9 -2.456 8.851 -16.787 1.00 1.43 H new ATOM 0 HG LEU A 9 -2.028 11.623 -17.104 1.00 25.03 H new ATOM 0 HD11 LEU A 9 -3.502 12.165 -19.001 1.00 10.34 H new ATOM 0 HD12 LEU A 9 -2.036 11.305 -19.529 1.00 10.34 H new ATOM 0 HD13 LEU A 9 -3.587 10.439 -19.423 1.00 10.34 H new ATOM 0 HD21 LEU A 9 -4.467 11.735 -16.769 1.00 51.23 H new ATOM 0 HD22 LEU A 9 -4.589 9.992 -17.105 1.00 51.23 H new ATOM 0 HD23 LEU A 9 -3.704 10.562 -15.670 1.00 51.23 H new ATOM 118 N GLY A 10 0.257 11.318 -18.543 1.00 3.44 N ATOM 119 CA GLY A 10 1.048 11.870 -19.627 1.00 40.42 C ATOM 120 C GLY A 10 2.302 12.567 -19.133 1.00 74.25 C ATOM 121 O GLY A 10 2.722 13.577 -19.699 1.00 35.11 O ATOM 0 H GLY A 10 -0.414 11.966 -18.129 1.00 3.44 H new ATOM 0 HA2 GLY A 10 1.327 11.070 -20.313 1.00 40.42 H new ATOM 0 HA3 GLY A 10 0.441 12.578 -20.192 1.00 40.42 H new ATOM 125 N TYR A 11 2.898 12.028 -18.076 1.00 44.04 N ATOM 126 CA TYR A 11 4.108 12.606 -17.505 1.00 0.21 C ATOM 127 C TYR A 11 5.078 11.514 -17.063 1.00 52.43 C ATOM 128 O TYR A 11 4.667 10.409 -16.709 1.00 61.03 O ATOM 129 CB TYR A 11 3.757 13.504 -16.317 1.00 45.23 C ATOM 130 CG TYR A 11 2.871 14.672 -16.682 1.00 13.11 C ATOM 131 CD1 TYR A 11 1.513 14.492 -16.917 1.00 41.12 C ATOM 132 CD2 TYR A 11 3.390 15.957 -16.791 1.00 54.01 C ATOM 133 CE1 TYR A 11 0.699 15.557 -17.251 1.00 55.44 C ATOM 134 CE2 TYR A 11 2.583 17.027 -17.124 1.00 1.54 C ATOM 135 CZ TYR A 11 1.238 16.822 -17.353 1.00 53.44 C ATOM 136 OH TYR A 11 0.430 17.886 -17.685 1.00 4.30 O ATOM 0 H TYR A 11 2.563 11.192 -17.597 1.00 44.04 H new ATOM 0 HA TYR A 11 4.592 13.206 -18.275 1.00 0.21 H new ATOM 0 HB2 TYR A 11 3.259 12.905 -15.555 1.00 45.23 H new ATOM 0 HB3 TYR A 11 4.678 13.882 -15.874 1.00 45.23 H new ATOM 0 HD1 TYR A 11 1.087 13.503 -16.837 1.00 41.12 H new ATOM 0 HD2 TYR A 11 4.442 16.121 -16.612 1.00 54.01 H new ATOM 0 HE1 TYR A 11 -0.354 15.400 -17.431 1.00 55.44 H new ATOM 0 HE2 TYR A 11 3.002 18.019 -17.205 1.00 1.54 H new ATOM 0 HH TYR A 11 0.965 18.707 -17.714 1.00 4.30 H new ATOM 146 N PHE A 12 6.367 11.833 -17.086 1.00 4.23 N ATOM 147 CA PHE A 12 7.398 10.881 -16.688 1.00 73.21 C ATOM 148 C PHE A 12 8.466 11.560 -15.835 1.00 60.43 C ATOM 149 O PHE A 12 8.759 12.745 -15.991 1.00 42.11 O ATOM 150 CB PHE A 12 8.041 10.248 -17.923 1.00 63.32 C ATOM 151 CG PHE A 12 8.792 11.228 -18.778 1.00 23.14 C ATOM 152 CD1 PHE A 12 8.113 12.120 -19.592 1.00 22.22 C ATOM 153 CD2 PHE A 12 10.178 11.259 -18.766 1.00 32.42 C ATOM 154 CE1 PHE A 12 8.802 13.023 -20.379 1.00 11.13 C ATOM 155 CE2 PHE A 12 10.872 12.159 -19.552 1.00 1.14 C ATOM 156 CZ PHE A 12 10.183 13.044 -20.358 1.00 31.45 C ATOM 0 H PHE A 12 6.723 12.744 -17.376 1.00 4.23 H new ATOM 0 HA PHE A 12 6.926 10.100 -16.092 1.00 73.21 H new ATOM 0 HB2 PHE A 12 8.723 9.460 -17.604 1.00 63.32 H new ATOM 0 HB3 PHE A 12 7.265 9.774 -18.524 1.00 63.32 H new ATOM 0 HD1 PHE A 12 7.033 12.110 -19.612 1.00 22.22 H new ATOM 0 HD2 PHE A 12 10.722 10.572 -18.135 1.00 32.42 H new ATOM 0 HE1 PHE A 12 8.261 13.712 -21.010 1.00 11.13 H new ATOM 0 HE2 PHE A 12 11.952 12.170 -19.536 1.00 1.14 H new ATOM 0 HZ PHE A 12 10.723 13.751 -20.971 1.00 31.45 H new ATOM 166 N PRO A 13 9.063 10.790 -14.912 1.00 41.24 N ATOM 167 CA PRO A 13 10.107 11.295 -14.017 1.00 43.11 C ATOM 168 C PRO A 13 11.410 11.590 -14.753 1.00 55.33 C ATOM 169 O PRO A 13 11.559 11.256 -15.929 1.00 65.05 O ATOM 170 CB PRO A 13 10.305 10.149 -13.021 1.00 1.51 C ATOM 171 CG PRO A 13 9.872 8.928 -13.756 1.00 52.45 C ATOM 172 CD PRO A 13 8.763 9.368 -14.673 1.00 5.34 C ATOM 0 HA PRO A 13 9.823 12.239 -13.552 1.00 43.11 H new ATOM 0 HB2 PRO A 13 11.346 10.073 -12.707 1.00 1.51 H new ATOM 0 HB3 PRO A 13 9.710 10.300 -12.120 1.00 1.51 H new ATOM 0 HG2 PRO A 13 10.699 8.499 -14.322 1.00 52.45 H new ATOM 0 HG3 PRO A 13 9.526 8.159 -13.065 1.00 52.45 H new ATOM 0 HD2 PRO A 13 8.758 8.797 -15.601 1.00 5.34 H new ATOM 0 HD3 PRO A 13 7.784 9.236 -14.212 1.00 5.34 H new ATOM 180 N CYS A 14 12.350 12.219 -14.056 1.00 33.44 N ATOM 181 CA CYS A 14 13.640 12.559 -14.643 1.00 61.13 C ATOM 182 C CYS A 14 14.741 11.652 -14.101 1.00 1.20 C ATOM 183 O CYS A 14 15.196 10.734 -14.783 1.00 54.33 O ATOM 184 CB CYS A 14 13.983 14.023 -14.358 1.00 61.41 C ATOM 185 SG CYS A 14 13.002 15.217 -15.321 1.00 41.15 S ATOM 0 H CYS A 14 12.242 12.504 -13.083 1.00 33.44 H new ATOM 0 HA CYS A 14 13.571 12.412 -15.721 1.00 61.13 H new ATOM 0 HB2 CYS A 14 13.835 14.220 -13.296 1.00 61.41 H new ATOM 0 HB3 CYS A 14 15.040 14.185 -14.568 1.00 61.41 H new ATOM 190 N GLY A 15 15.164 11.916 -12.869 1.00 1.24 N ATOM 191 CA GLY A 15 16.208 11.116 -12.256 1.00 63.41 C ATOM 192 C GLY A 15 16.246 11.269 -10.748 1.00 20.31 C ATOM 193 O GLY A 15 15.301 10.893 -10.055 1.00 44.45 O ATOM 0 H GLY A 15 14.802 12.670 -12.284 1.00 1.24 H new ATOM 0 HA2 GLY A 15 16.053 10.067 -12.508 1.00 63.41 H new ATOM 0 HA3 GLY A 15 17.174 11.404 -12.672 1.00 63.41 H new ATOM 197 N ASN A 16 17.343 11.820 -10.238 1.00 70.54 N ATOM 198 CA ASN A 16 17.501 12.020 -8.803 1.00 61.31 C ATOM 199 C ASN A 16 16.322 12.799 -8.228 1.00 23.30 C ATOM 200 O ASN A 16 15.629 12.322 -7.330 1.00 21.53 O ATOM 201 CB ASN A 16 18.808 12.760 -8.511 1.00 1.23 C ATOM 202 CG ASN A 16 19.973 12.218 -9.316 1.00 1.23 C ATOM 203 OD1 ASN A 16 20.461 11.118 -9.057 1.00 5.11 O ATOM 204 ND2 ASN A 16 20.423 12.989 -10.299 1.00 53.41 N ATOM 0 H ASN A 16 18.135 12.136 -10.798 1.00 70.54 H new ATOM 0 HA ASN A 16 17.532 11.040 -8.326 1.00 61.31 H new ATOM 0 HB2 ASN A 16 18.679 13.820 -8.732 1.00 1.23 H new ATOM 0 HB3 ASN A 16 19.037 12.682 -7.448 1.00 1.23 H new ATOM 0 HD21 ASN A 16 21.204 12.676 -10.876 1.00 53.41 H new ATOM 0 HD22 ASN A 16 19.987 13.894 -10.478 1.00 53.41 H new ATOM 211 N ILE A 17 16.102 14.000 -8.754 1.00 21.40 N ATOM 212 CA ILE A 17 15.007 14.844 -8.295 1.00 12.44 C ATOM 213 C ILE A 17 13.658 14.175 -8.537 1.00 70.13 C ATOM 214 O ILE A 17 12.653 14.534 -7.922 1.00 51.25 O ATOM 215 CB ILE A 17 15.021 16.216 -8.995 1.00 75.42 C ATOM 216 CG1 ILE A 17 16.428 16.817 -8.959 1.00 34.12 C ATOM 217 CG2 ILE A 17 14.020 17.156 -8.341 1.00 30.53 C ATOM 218 CD1 ILE A 17 17.019 16.885 -7.569 1.00 53.22 C ATOM 0 H ILE A 17 16.668 14.409 -9.498 1.00 21.40 H new ATOM 0 HA ILE A 17 15.150 14.991 -7.224 1.00 12.44 H new ATOM 0 HB ILE A 17 14.732 16.078 -10.037 1.00 75.42 H new ATOM 0 HG12 ILE A 17 17.084 16.224 -9.596 1.00 34.12 H new ATOM 0 HG13 ILE A 17 16.397 17.821 -9.381 1.00 34.12 H new ATOM 0 HG21 ILE A 17 14.042 18.121 -8.847 1.00 30.53 H new ATOM 0 HG22 ILE A 17 13.019 16.731 -8.415 1.00 30.53 H new ATOM 0 HG23 ILE A 17 14.280 17.291 -7.291 1.00 30.53 H new ATOM 0 HD11 ILE A 17 18.017 17.321 -7.619 1.00 53.22 H new ATOM 0 HD12 ILE A 17 16.384 17.503 -6.934 1.00 53.22 H new ATOM 0 HD13 ILE A 17 17.083 15.880 -7.151 1.00 53.22 H new ATOM 230 N THR A 18 13.642 13.198 -9.439 1.00 31.45 N ATOM 231 CA THR A 18 12.417 12.478 -9.763 1.00 61.34 C ATOM 232 C THR A 18 11.338 13.427 -10.271 1.00 44.31 C ATOM 233 O THR A 18 10.148 13.116 -10.222 1.00 70.15 O ATOM 234 CB THR A 18 11.876 11.710 -8.543 1.00 20.23 C ATOM 235 OG1 THR A 18 12.894 11.602 -7.541 1.00 41.21 O ATOM 236 CG2 THR A 18 11.403 10.320 -8.942 1.00 51.50 C ATOM 0 H THR A 18 14.464 12.888 -9.958 1.00 31.45 H new ATOM 0 HA THR A 18 12.669 11.766 -10.548 1.00 61.34 H new ATOM 0 HB THR A 18 11.027 12.264 -8.142 1.00 20.23 H new ATOM 0 HG1 THR A 18 12.542 11.114 -6.768 1.00 41.21 H new ATOM 0 HG21 THR A 18 11.026 9.798 -8.063 1.00 51.50 H new ATOM 0 HG22 THR A 18 10.608 10.405 -9.683 1.00 51.50 H new ATOM 0 HG23 THR A 18 12.236 9.760 -9.367 1.00 51.50 H new ATOM 244 N LYS A 19 11.761 14.589 -10.758 1.00 23.03 N ATOM 245 CA LYS A 19 10.832 15.586 -11.277 1.00 75.54 C ATOM 246 C LYS A 19 10.027 15.024 -12.445 1.00 65.32 C ATOM 247 O LYS A 19 10.593 14.584 -13.447 1.00 4.22 O ATOM 248 CB LYS A 19 11.590 16.838 -11.721 1.00 43.25 C ATOM 249 CG LYS A 19 10.692 18.037 -11.973 1.00 71.44 C ATOM 250 CD LYS A 19 11.268 18.950 -13.042 1.00 14.43 C ATOM 251 CE LYS A 19 10.175 19.735 -13.753 1.00 34.21 C ATOM 252 NZ LYS A 19 10.736 20.690 -14.747 1.00 14.43 N1+ ATOM 0 H LYS A 19 12.742 14.863 -10.804 1.00 23.03 H new ATOM 0 HA LYS A 19 10.141 15.853 -10.477 1.00 75.54 H new ATOM 0 HB2 LYS A 19 12.323 17.098 -10.958 1.00 43.25 H new ATOM 0 HB3 LYS A 19 12.145 16.613 -12.632 1.00 43.25 H new ATOM 0 HG2 LYS A 19 9.704 17.694 -12.280 1.00 71.44 H new ATOM 0 HG3 LYS A 19 10.562 18.597 -11.047 1.00 71.44 H new ATOM 0 HD2 LYS A 19 11.977 19.642 -12.588 1.00 14.43 H new ATOM 0 HD3 LYS A 19 11.823 18.356 -13.769 1.00 14.43 H new ATOM 0 HE2 LYS A 19 9.499 19.043 -14.255 1.00 34.21 H new ATOM 0 HE3 LYS A 19 9.584 20.281 -13.018 1.00 34.21 H new ATOM 0 HZ1 LYS A 19 9.960 21.205 -15.210 1.00 14.43 H new ATOM 0 HZ2 LYS A 19 11.361 21.366 -14.264 1.00 14.43 H new ATOM 0 HZ3 LYS A 19 11.279 20.167 -15.463 1.00 14.43 H new ATOM 266 N CYS A 20 8.706 15.042 -12.310 1.00 71.13 N ATOM 267 CA CYS A 20 7.823 14.536 -13.355 1.00 64.52 C ATOM 268 C CYS A 20 7.522 15.620 -14.385 1.00 72.50 C ATOM 269 O CYS A 20 7.083 16.716 -14.037 1.00 3.42 O ATOM 270 CB CYS A 20 6.519 14.020 -12.744 1.00 34.55 C ATOM 271 SG CYS A 20 6.754 12.862 -11.357 1.00 31.10 S ATOM 0 H CYS A 20 8.222 15.402 -11.487 1.00 71.13 H new ATOM 0 HA CYS A 20 8.331 13.713 -13.858 1.00 64.52 H new ATOM 0 HB2 CYS A 20 5.931 14.870 -12.398 1.00 34.55 H new ATOM 0 HB3 CYS A 20 5.937 13.525 -13.521 1.00 34.55 H new ATOM 276 N ILE A 21 7.759 15.304 -15.654 1.00 34.14 N ATOM 277 CA ILE A 21 7.510 16.250 -16.735 1.00 42.42 C ATOM 278 C ILE A 21 6.592 15.648 -17.793 1.00 64.12 C ATOM 279 O ILE A 21 6.470 14.430 -17.924 1.00 22.11 O ATOM 280 CB ILE A 21 8.824 16.696 -17.405 1.00 2.13 C ATOM 281 CG1 ILE A 21 9.730 15.488 -17.654 1.00 53.53 C ATOM 282 CG2 ILE A 21 9.534 17.730 -16.542 1.00 61.24 C ATOM 283 CD1 ILE A 21 10.767 15.724 -18.730 1.00 23.41 C ATOM 0 H ILE A 21 8.123 14.401 -15.959 1.00 34.14 H new ATOM 0 HA ILE A 21 7.025 17.118 -16.289 1.00 42.42 H new ATOM 0 HB ILE A 21 8.589 17.154 -18.366 1.00 2.13 H new ATOM 0 HG12 ILE A 21 10.235 15.225 -16.725 1.00 53.53 H new ATOM 0 HG13 ILE A 21 9.114 14.634 -17.935 1.00 53.53 H new ATOM 0 HG21 ILE A 21 10.460 18.035 -17.028 1.00 61.24 H new ATOM 0 HG22 ILE A 21 8.889 18.599 -16.411 1.00 61.24 H new ATOM 0 HG23 ILE A 21 9.761 17.297 -15.568 1.00 61.24 H new ATOM 0 HD11 ILE A 21 11.374 14.827 -18.854 1.00 23.41 H new ATOM 0 HD12 ILE A 21 10.269 15.957 -19.671 1.00 23.41 H new ATOM 0 HD13 ILE A 21 11.407 16.558 -18.442 1.00 23.41 H new ATOM 295 N PRO A 22 5.931 16.521 -18.568 1.00 61.52 N ATOM 296 CA PRO A 22 5.014 16.098 -19.631 1.00 73.51 C ATOM 297 C PRO A 22 5.744 15.456 -20.805 1.00 51.24 C ATOM 298 O PRO A 22 6.798 15.931 -21.226 1.00 11.44 O ATOM 299 CB PRO A 22 4.347 17.405 -20.064 1.00 0.40 C ATOM 300 CG PRO A 22 5.330 18.468 -19.709 1.00 33.43 C ATOM 301 CD PRO A 22 6.029 17.986 -18.467 1.00 72.14 C ATOM 0 HA PRO A 22 4.311 15.339 -19.286 1.00 73.51 H new ATOM 0 HB2 PRO A 22 4.133 17.405 -21.133 1.00 0.40 H new ATOM 0 HB3 PRO A 22 3.398 17.555 -19.549 1.00 0.40 H new ATOM 0 HG2 PRO A 22 6.041 18.629 -20.520 1.00 33.43 H new ATOM 0 HG3 PRO A 22 4.829 19.419 -19.531 1.00 33.43 H new ATOM 0 HD2 PRO A 22 7.067 18.318 -18.435 1.00 72.14 H new ATOM 0 HD3 PRO A 22 5.547 18.360 -17.564 1.00 72.14 H new ATOM 309 N GLN A 23 5.175 14.376 -21.331 1.00 1.43 N ATOM 310 CA GLN A 23 5.774 13.671 -22.459 1.00 35.04 C ATOM 311 C GLN A 23 6.126 14.640 -23.582 1.00 21.54 C ATOM 312 O GLN A 23 7.028 14.381 -24.379 1.00 63.51 O ATOM 313 CB GLN A 23 4.819 12.594 -22.978 1.00 10.21 C ATOM 314 CG GLN A 23 5.241 11.180 -22.615 1.00 25.51 C ATOM 315 CD GLN A 23 4.629 10.704 -21.312 1.00 11.00 C ATOM 316 OE1 GLN A 23 3.407 10.640 -21.175 1.00 13.15 O ATOM 317 NE2 GLN A 23 5.477 10.366 -20.348 1.00 14.01 N ATOM 0 H GLN A 23 4.301 13.970 -20.995 1.00 1.43 H new ATOM 0 HA GLN A 23 6.692 13.197 -22.113 1.00 35.04 H new ATOM 0 HB2 GLN A 23 3.822 12.781 -22.578 1.00 10.21 H new ATOM 0 HB3 GLN A 23 4.748 12.676 -24.063 1.00 10.21 H new ATOM 0 HG2 GLN A 23 4.951 10.501 -23.417 1.00 25.51 H new ATOM 0 HG3 GLN A 23 6.327 11.138 -22.538 1.00 25.51 H new ATOM 0 HE21 GLN A 23 6.482 10.435 -20.506 1.00 14.01 H new ATOM 0 HE22 GLN A 23 5.123 10.037 -19.450 1.00 14.01 H new ATOM 326 N PHE A 24 5.409 15.756 -23.640 1.00 1.31 N ATOM 327 CA PHE A 24 5.645 16.764 -24.668 1.00 23.13 C ATOM 328 C PHE A 24 7.116 17.169 -24.703 1.00 14.32 C ATOM 329 O PHE A 24 7.632 17.583 -25.742 1.00 61.33 O ATOM 330 CB PHE A 24 4.771 17.995 -24.416 1.00 62.43 C ATOM 331 CG PHE A 24 3.584 18.085 -25.333 1.00 24.33 C ATOM 332 CD1 PHE A 24 2.683 17.036 -25.426 1.00 24.31 C ATOM 333 CD2 PHE A 24 3.370 19.217 -26.101 1.00 72.01 C ATOM 334 CE1 PHE A 24 1.590 17.116 -26.267 1.00 23.41 C ATOM 335 CE2 PHE A 24 2.278 19.303 -26.944 1.00 20.13 C ATOM 336 CZ PHE A 24 1.388 18.250 -27.028 1.00 0.12 C ATOM 0 H PHE A 24 4.659 15.986 -22.988 1.00 1.31 H new ATOM 0 HA PHE A 24 5.381 16.332 -25.633 1.00 23.13 H new ATOM 0 HB2 PHE A 24 4.422 17.978 -23.384 1.00 62.43 H new ATOM 0 HB3 PHE A 24 5.379 18.892 -24.532 1.00 62.43 H new ATOM 0 HD1 PHE A 24 2.837 16.146 -24.834 1.00 24.31 H new ATOM 0 HD2 PHE A 24 4.064 20.042 -26.041 1.00 72.01 H new ATOM 0 HE1 PHE A 24 0.894 16.292 -26.329 1.00 23.41 H new ATOM 0 HE2 PHE A 24 2.121 20.192 -27.536 1.00 20.13 H new ATOM 0 HZ PHE A 24 0.535 18.314 -27.688 1.00 0.12 H new ATOM 346 N TRP A 25 7.784 17.050 -23.562 1.00 42.00 N ATOM 347 CA TRP A 25 9.196 17.405 -23.461 1.00 72.22 C ATOM 348 C TRP A 25 10.059 16.160 -23.295 1.00 31.24 C ATOM 349 O TRP A 25 10.993 16.144 -22.492 1.00 64.35 O ATOM 350 CB TRP A 25 9.421 18.358 -22.287 1.00 12.43 C ATOM 351 CG TRP A 25 8.375 19.427 -22.180 1.00 71.25 C ATOM 352 CD1 TRP A 25 7.585 19.904 -23.187 1.00 41.03 C ATOM 353 CD2 TRP A 25 8.007 20.150 -21.001 1.00 54.11 C ATOM 354 NE1 TRP A 25 6.748 20.881 -22.705 1.00 4.50 N ATOM 355 CE2 TRP A 25 6.986 21.051 -21.366 1.00 65.21 C ATOM 356 CE3 TRP A 25 8.437 20.124 -19.672 1.00 1.10 C ATOM 357 CZ2 TRP A 25 6.394 21.916 -20.450 1.00 73.33 C ATOM 358 CZ3 TRP A 25 7.848 20.983 -18.764 1.00 61.40 C ATOM 359 CH2 TRP A 25 6.835 21.868 -19.155 1.00 52.35 C ATOM 0 H TRP A 25 7.371 16.710 -22.693 1.00 42.00 H new ATOM 0 HA TRP A 25 9.487 17.905 -24.385 1.00 72.22 H new ATOM 0 HB2 TRP A 25 9.439 17.784 -21.361 1.00 12.43 H new ATOM 0 HB3 TRP A 25 10.400 18.826 -22.391 1.00 12.43 H new ATOM 0 HD1 TRP A 25 7.614 19.563 -24.211 1.00 41.03 H new ATOM 0 HE1 TRP A 25 6.061 21.396 -23.255 1.00 4.50 H new ATOM 0 HE3 TRP A 25 9.216 19.444 -19.360 1.00 1.10 H new ATOM 0 HZ2 TRP A 25 5.615 22.601 -20.750 1.00 73.33 H new ATOM 0 HZ3 TRP A 25 8.174 20.972 -17.735 1.00 61.40 H new ATOM 0 HH2 TRP A 25 6.393 22.525 -18.421 1.00 52.35 H new ATOM 370 N ARG A 26 9.741 15.117 -24.055 1.00 54.11 N ATOM 371 CA ARG A 26 10.488 13.867 -23.990 1.00 0.05 C ATOM 372 C ARG A 26 11.387 13.706 -25.212 1.00 51.22 C ATOM 373 O ARG A 26 10.934 13.832 -26.350 1.00 52.11 O ATOM 374 CB ARG A 26 9.529 12.680 -23.890 1.00 24.54 C ATOM 375 CG ARG A 26 10.176 11.418 -23.341 1.00 2.41 C ATOM 376 CD ARG A 26 9.158 10.520 -22.658 1.00 55.43 C ATOM 377 NE ARG A 26 9.784 9.602 -21.712 1.00 60.31 N ATOM 378 CZ ARG A 26 10.535 8.569 -22.079 1.00 31.32 C ATOM 379 NH1 ARG A 26 10.751 8.325 -23.364 1.00 52.33 N1+ ATOM 380 NH2 ARG A 26 11.071 7.777 -21.159 1.00 22.11 N ATOM 0 H ARG A 26 8.970 15.113 -24.723 1.00 54.11 H new ATOM 0 HA ARG A 26 11.116 13.895 -23.100 1.00 0.05 H new ATOM 0 HB2 ARG A 26 8.689 12.955 -23.251 1.00 24.54 H new ATOM 0 HB3 ARG A 26 9.122 12.469 -24.879 1.00 24.54 H new ATOM 0 HG2 ARG A 26 10.657 10.872 -24.153 1.00 2.41 H new ATOM 0 HG3 ARG A 26 10.958 11.688 -22.631 1.00 2.41 H new ATOM 0 HD2 ARG A 26 8.426 11.135 -22.135 1.00 55.43 H new ATOM 0 HD3 ARG A 26 8.615 9.949 -23.411 1.00 55.43 H new ATOM 0 HE ARG A 26 9.637 9.762 -20.715 1.00 60.31 H new ATOM 0 HH11 ARG A 26 10.340 8.931 -24.074 1.00 52.33 H new ATOM 0 HH12 ARG A 26 11.328 7.531 -23.642 1.00 52.33 H new ATOM 0 HH21 ARG A 26 10.907 7.961 -20.169 1.00 22.11 H new ATOM 0 HH22 ARG A 26 11.647 6.984 -21.442 1.00 22.11 H new ATOM 394 N CYS A 27 12.664 13.429 -24.969 1.00 34.21 N ATOM 395 CA CYS A 27 13.628 13.252 -26.049 1.00 14.25 C ATOM 396 C CYS A 27 13.577 14.427 -27.021 1.00 41.42 C ATOM 397 O CYS A 27 13.612 14.241 -28.237 1.00 43.11 O ATOM 398 CB CYS A 27 13.353 11.945 -26.797 1.00 20.25 C ATOM 399 SG CYS A 27 14.706 11.420 -27.896 1.00 61.43 S ATOM 0 H CYS A 27 13.055 13.322 -24.033 1.00 34.21 H new ATOM 0 HA CYS A 27 14.625 13.209 -25.610 1.00 14.25 H new ATOM 0 HB2 CYS A 27 13.163 11.156 -26.070 1.00 20.25 H new ATOM 0 HB3 CYS A 27 12.444 12.061 -27.387 1.00 20.25 H new ATOM 404 N ASP A 28 13.496 15.636 -26.475 1.00 74.45 N ATOM 405 CA ASP A 28 13.441 16.841 -27.293 1.00 44.22 C ATOM 406 C ASP A 28 14.764 17.599 -27.233 1.00 23.24 C ATOM 407 O ASP A 28 14.831 18.781 -27.566 1.00 1.32 O ATOM 408 CB ASP A 28 12.299 17.747 -26.830 1.00 45.03 C ATOM 409 CG ASP A 28 12.525 18.295 -25.435 1.00 1.33 C ATOM 410 OD1 ASP A 28 13.298 17.678 -24.673 1.00 25.14 O ATOM 411 OD2 ASP A 28 11.929 19.342 -25.105 1.00 21.20 O1- ATOM 0 H ASP A 28 13.467 15.807 -25.470 1.00 74.45 H new ATOM 0 HA ASP A 28 13.260 16.541 -28.325 1.00 44.22 H new ATOM 0 HB2 ASP A 28 12.190 18.576 -27.530 1.00 45.03 H new ATOM 0 HB3 ASP A 28 11.364 17.187 -26.850 1.00 45.03 H new ATOM 416 N GLY A 29 15.817 16.908 -26.803 1.00 54.50 N ATOM 417 CA GLY A 29 17.124 17.531 -26.706 1.00 13.25 C ATOM 418 C GLY A 29 17.126 18.728 -25.775 1.00 44.22 C ATOM 419 O GLY A 29 17.869 19.686 -25.990 1.00 4.04 O ATOM 0 H GLY A 29 15.787 15.928 -26.520 1.00 54.50 H new ATOM 0 HA2 GLY A 29 17.848 16.797 -26.352 1.00 13.25 H new ATOM 0 HA3 GLY A 29 17.448 17.845 -27.698 1.00 13.25 H new ATOM 423 N GLN A 30 16.293 18.675 -24.741 1.00 53.32 N ATOM 424 CA GLN A 30 16.201 19.764 -23.777 1.00 1.41 C ATOM 425 C GLN A 30 16.637 19.303 -22.391 1.00 32.44 C ATOM 426 O GLN A 30 16.267 18.217 -21.942 1.00 65.23 O ATOM 427 CB GLN A 30 14.771 20.306 -23.721 1.00 44.34 C ATOM 428 CG GLN A 30 14.322 20.970 -25.013 1.00 1.10 C ATOM 429 CD GLN A 30 15.187 22.157 -25.390 1.00 10.54 C ATOM 430 OE1 GLN A 30 15.251 23.149 -24.663 1.00 20.23 O ATOM 431 NE2 GLN A 30 15.858 22.063 -26.532 1.00 31.23 N ATOM 0 H GLN A 30 15.672 17.889 -24.550 1.00 53.32 H new ATOM 0 HA GLN A 30 16.871 20.560 -24.102 1.00 1.41 H new ATOM 0 HB2 GLN A 30 14.090 19.488 -23.487 1.00 44.34 H new ATOM 0 HB3 GLN A 30 14.696 21.026 -22.907 1.00 44.34 H new ATOM 0 HG2 GLN A 30 14.344 20.238 -25.820 1.00 1.10 H new ATOM 0 HG3 GLN A 30 13.288 21.298 -24.908 1.00 1.10 H new ATOM 0 HE21 GLN A 30 15.776 21.222 -27.104 1.00 31.23 H new ATOM 0 HE22 GLN A 30 16.455 22.831 -26.837 1.00 31.23 H new ATOM 440 N VAL A 31 17.424 20.133 -21.716 1.00 15.25 N ATOM 441 CA VAL A 31 17.909 19.811 -20.379 1.00 1.11 C ATOM 442 C VAL A 31 16.878 20.175 -19.317 1.00 22.22 C ATOM 443 O VAL A 31 17.176 20.178 -18.122 1.00 60.03 O ATOM 444 CB VAL A 31 19.229 20.542 -20.069 1.00 50.40 C ATOM 445 CG1 VAL A 31 19.896 19.943 -18.840 1.00 40.32 C ATOM 446 CG2 VAL A 31 20.161 20.492 -21.270 1.00 74.05 C ATOM 0 H VAL A 31 17.740 21.035 -22.073 1.00 15.25 H new ATOM 0 HA VAL A 31 18.084 18.735 -20.357 1.00 1.11 H new ATOM 0 HB VAL A 31 19.004 21.587 -19.857 1.00 50.40 H new ATOM 0 HG11 VAL A 31 20.827 20.472 -18.637 1.00 40.32 H new ATOM 0 HG12 VAL A 31 19.230 20.037 -17.982 1.00 40.32 H new ATOM 0 HG13 VAL A 31 20.110 18.889 -19.019 1.00 40.32 H new ATOM 0 HG21 VAL A 31 21.088 21.013 -21.033 1.00 74.05 H new ATOM 0 HG22 VAL A 31 20.381 19.453 -21.517 1.00 74.05 H new ATOM 0 HG23 VAL A 31 19.682 20.973 -22.123 1.00 74.05 H new ATOM 456 N ASP A 32 15.663 20.479 -19.759 1.00 41.45 N ATOM 457 CA ASP A 32 14.585 20.844 -18.847 1.00 62.53 C ATOM 458 C ASP A 32 14.634 19.993 -17.582 1.00 62.01 C ATOM 459 O ASP A 32 14.443 20.496 -16.475 1.00 35.43 O ATOM 460 CB ASP A 32 13.229 20.681 -19.535 1.00 24.22 C ATOM 461 CG ASP A 32 13.237 21.198 -20.960 1.00 61.25 C ATOM 462 OD1 ASP A 32 13.830 22.270 -21.199 1.00 2.40 O ATOM 463 OD2 ASP A 32 12.650 20.529 -21.836 1.00 43.33 O1- ATOM 0 H ASP A 32 15.399 20.480 -20.744 1.00 41.45 H new ATOM 0 HA ASP A 32 14.717 21.889 -18.566 1.00 62.53 H new ATOM 0 HB2 ASP A 32 12.949 19.627 -19.535 1.00 24.22 H new ATOM 0 HB3 ASP A 32 12.468 21.212 -18.963 1.00 24.22 H new ATOM 468 N CYS A 33 14.890 18.700 -17.754 1.00 61.30 N ATOM 469 CA CYS A 33 14.962 17.778 -16.628 1.00 62.42 C ATOM 470 C CYS A 33 16.037 18.214 -15.635 1.00 60.44 C ATOM 471 O CYS A 33 17.110 18.672 -16.028 1.00 31.01 O ATOM 472 CB CYS A 33 15.254 16.359 -17.121 1.00 70.31 C ATOM 473 SG CYS A 33 13.787 15.282 -17.197 1.00 12.15 S ATOM 0 H CYS A 33 15.051 18.268 -18.664 1.00 61.30 H new ATOM 0 HA CYS A 33 13.997 17.788 -16.121 1.00 62.42 H new ATOM 0 HB2 CYS A 33 15.702 16.415 -18.113 1.00 70.31 H new ATOM 0 HB3 CYS A 33 15.993 15.902 -16.463 1.00 70.31 H new ATOM 478 N ASP A 34 15.740 18.068 -14.349 1.00 71.33 N ATOM 479 CA ASP A 34 16.681 18.445 -13.300 1.00 75.34 C ATOM 480 C ASP A 34 18.054 17.830 -13.554 1.00 35.33 C ATOM 481 O ASP A 34 19.069 18.524 -13.533 1.00 55.10 O ATOM 482 CB ASP A 34 16.156 18.004 -11.932 1.00 53.12 C ATOM 483 CG ASP A 34 15.212 19.020 -11.320 1.00 52.13 C ATOM 484 OD1 ASP A 34 15.699 19.957 -10.653 1.00 22.35 O ATOM 485 OD2 ASP A 34 13.985 18.879 -11.509 1.00 50.13 O1- ATOM 0 H ASP A 34 14.856 17.692 -14.007 1.00 71.33 H new ATOM 0 HA ASP A 34 16.782 19.530 -13.310 1.00 75.34 H new ATOM 0 HB2 ASP A 34 15.641 17.049 -12.034 1.00 53.12 H new ATOM 0 HB3 ASP A 34 16.997 17.842 -11.258 1.00 53.12 H new ATOM 490 N ASN A 35 18.075 16.522 -13.793 1.00 5.34 N ATOM 491 CA ASN A 35 19.324 15.814 -14.049 1.00 20.04 C ATOM 492 C ASN A 35 19.505 15.554 -15.541 1.00 24.11 C ATOM 493 O ASN A 35 20.377 14.786 -15.947 1.00 43.22 O ATOM 494 CB ASN A 35 19.350 14.489 -13.283 1.00 10.45 C ATOM 495 CG ASN A 35 17.990 13.822 -13.237 1.00 34.31 C ATOM 496 OD1 ASN A 35 17.612 13.094 -14.155 1.00 15.12 O ATOM 497 ND2 ASN A 35 17.245 14.067 -12.164 1.00 45.12 N ATOM 0 H ASN A 35 17.243 15.932 -13.815 1.00 5.34 H new ATOM 0 HA ASN A 35 20.146 16.442 -13.704 1.00 20.04 H new ATOM 0 HB2 ASN A 35 20.067 13.815 -13.752 1.00 10.45 H new ATOM 0 HB3 ASN A 35 19.699 14.667 -12.266 1.00 10.45 H new ATOM 0 HD21 ASN A 35 16.320 13.645 -12.078 1.00 45.12 H new ATOM 0 HD22 ASN A 35 17.598 14.677 -11.427 1.00 45.12 H new ATOM 504 N GLY A 36 18.676 16.200 -16.354 1.00 14.41 N ATOM 505 CA GLY A 36 18.761 16.026 -17.793 1.00 33.22 C ATOM 506 C GLY A 36 18.752 14.567 -18.202 1.00 23.40 C ATOM 507 O GLY A 36 19.444 14.174 -19.141 1.00 5.02 O ATOM 0 H GLY A 36 17.946 16.841 -16.042 1.00 14.41 H new ATOM 0 HA2 GLY A 36 17.924 16.538 -18.268 1.00 33.22 H new ATOM 0 HA3 GLY A 36 19.673 16.497 -18.160 1.00 33.22 H new ATOM 511 N SER A 37 17.969 13.760 -17.494 1.00 71.21 N ATOM 512 CA SER A 37 17.878 12.333 -17.785 1.00 42.10 C ATOM 513 C SER A 37 17.052 12.088 -19.044 1.00 73.41 C ATOM 514 O SER A 37 16.965 10.961 -19.533 1.00 45.42 O ATOM 515 CB SER A 37 17.259 11.588 -16.600 1.00 73.15 C ATOM 516 OG SER A 37 16.712 10.346 -17.010 1.00 23.23 O ATOM 0 H SER A 37 17.388 14.069 -16.715 1.00 71.21 H new ATOM 0 HA SER A 37 18.886 11.956 -17.954 1.00 42.10 H new ATOM 0 HB2 SER A 37 18.017 11.421 -15.835 1.00 73.15 H new ATOM 0 HB3 SER A 37 16.480 12.201 -16.148 1.00 73.15 H new ATOM 0 HG SER A 37 16.025 10.064 -16.371 1.00 23.23 H new ATOM 522 N ASP A 38 16.446 13.150 -19.562 1.00 75.34 N ATOM 523 CA ASP A 38 15.627 13.051 -20.766 1.00 34.45 C ATOM 524 C ASP A 38 16.494 13.108 -22.019 1.00 13.42 C ATOM 525 O ASP A 38 16.079 12.670 -23.092 1.00 2.13 O ATOM 526 CB ASP A 38 14.590 14.175 -20.796 1.00 12.04 C ATOM 527 CG ASP A 38 13.437 13.873 -21.732 1.00 72.12 C ATOM 528 OD1 ASP A 38 12.821 12.796 -21.588 1.00 64.43 O ATOM 529 OD2 ASP A 38 13.148 14.714 -22.608 1.00 13.55 O1- ATOM 0 H ASP A 38 16.506 14.089 -19.168 1.00 75.34 H new ATOM 0 HA ASP A 38 15.111 12.091 -20.747 1.00 34.45 H new ATOM 0 HB2 ASP A 38 14.204 14.337 -19.789 1.00 12.04 H new ATOM 0 HB3 ASP A 38 15.072 15.102 -21.105 1.00 12.04 H new ATOM 534 N GLU A 39 17.698 13.653 -21.876 1.00 52.31 N ATOM 535 CA GLU A 39 18.622 13.769 -22.998 1.00 33.20 C ATOM 536 C GLU A 39 19.909 12.995 -22.726 1.00 51.01 C ATOM 537 O GLU A 39 21.001 13.447 -23.071 1.00 11.04 O ATOM 538 CB GLU A 39 18.946 15.239 -23.271 1.00 13.51 C ATOM 539 CG GLU A 39 17.747 16.162 -23.132 1.00 0.22 C ATOM 540 CD GLU A 39 16.492 15.588 -23.761 1.00 62.21 C ATOM 541 OE1 GLU A 39 16.615 14.852 -24.762 1.00 62.41 O ATOM 542 OE2 GLU A 39 15.389 15.876 -23.252 1.00 60.23 O1- ATOM 0 H GLU A 39 18.056 14.021 -20.995 1.00 52.31 H new ATOM 0 HA GLU A 39 18.140 13.341 -23.877 1.00 33.20 H new ATOM 0 HB2 GLU A 39 19.726 15.564 -22.583 1.00 13.51 H new ATOM 0 HB3 GLU A 39 19.351 15.332 -24.279 1.00 13.51 H new ATOM 0 HG2 GLU A 39 17.563 16.356 -22.075 1.00 0.22 H new ATOM 0 HG3 GLU A 39 17.976 17.121 -23.597 1.00 0.22 H new ATOM 549 N GLN A 40 19.771 11.829 -22.105 1.00 31.40 N ATOM 550 CA GLN A 40 20.921 10.993 -21.785 1.00 5.02 C ATOM 551 C GLN A 40 20.966 9.760 -22.681 1.00 11.10 C ATOM 552 O GLN A 40 20.793 8.635 -22.216 1.00 13.23 O ATOM 553 CB GLN A 40 20.878 10.569 -20.316 1.00 21.45 C ATOM 554 CG GLN A 40 19.593 9.855 -19.926 1.00 53.52 C ATOM 555 CD GLN A 40 19.827 8.418 -19.505 1.00 13.03 C ATOM 556 OE1 GLN A 40 20.905 8.069 -19.023 1.00 21.31 O ATOM 557 NE2 GLN A 40 18.816 7.576 -19.685 1.00 10.32 N ATOM 0 H GLN A 40 18.874 11.442 -21.813 1.00 31.40 H new ATOM 0 HA GLN A 40 21.823 11.579 -21.960 1.00 5.02 H new ATOM 0 HB2 GLN A 40 21.725 9.914 -20.111 1.00 21.45 H new ATOM 0 HB3 GLN A 40 20.998 11.452 -19.688 1.00 21.45 H new ATOM 0 HG2 GLN A 40 19.115 10.396 -19.109 1.00 53.52 H new ATOM 0 HG3 GLN A 40 18.901 9.875 -20.768 1.00 53.52 H new ATOM 0 HE21 GLN A 40 17.940 7.909 -20.088 1.00 10.32 H new ATOM 0 HE22 GLN A 40 18.915 6.596 -19.420 1.00 10.32 H new ATOM 566 N GLY A 41 21.197 9.982 -23.972 1.00 62.24 N ATOM 567 CA GLY A 41 21.260 8.879 -24.914 1.00 21.13 C ATOM 568 C GLY A 41 20.245 9.013 -26.032 1.00 15.35 C ATOM 569 O GLY A 41 20.363 8.364 -27.070 1.00 24.50 O ATOM 0 H GLY A 41 21.341 10.905 -24.382 1.00 62.24 H new ATOM 0 HA2 GLY A 41 22.262 8.827 -25.341 1.00 21.13 H new ATOM 0 HA3 GLY A 41 21.090 7.942 -24.384 1.00 21.13 H new ATOM 573 N CYS A 42 19.241 9.858 -25.819 1.00 21.02 N ATOM 574 CA CYS A 42 18.198 10.075 -26.815 1.00 5.14 C ATOM 575 C CYS A 42 18.572 11.220 -27.752 1.00 11.15 C ATOM 576 O CYS A 42 19.675 11.753 -27.642 1.00 75.11 O ATOM 577 CB CYS A 42 16.864 10.377 -26.129 1.00 51.22 C ATOM 578 SG CYS A 42 15.408 9.767 -27.037 1.00 54.34 S ATOM 0 H CYS A 42 19.128 10.404 -24.965 1.00 21.02 H new ATOM 0 HA CYS A 42 18.097 9.164 -27.405 1.00 5.14 H new ATOM 0 HB2 CYS A 42 16.871 9.933 -25.134 1.00 51.22 H new ATOM 0 HB3 CYS A 42 16.771 11.455 -25.997 1.00 51.22 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.406 17.568 -21.661 1.00 3.01 CA