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= -0.0759 K(o=-0.076,f=-1.6!) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.646 USER MOD Single : A 8 SER OG : rot 120:sc= 1.83 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -3.94! C(o=-3.9!,f=-6.2!) USER MOD Single : A 18 THR OG1 : rot 107:sc= 0.266 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.35 K(o=-0.35,f=-1.8) USER MOD Single : A 30 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.21) USER MOD Single : A 35 ASN : amide:sc= -4.96 K(o=-5,f=-17!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.0586 K(o=-0.059,f=-0.74) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.238 23.307 -3.887 1.00 3.55 N ATOM 2 CA GLY A 1 7.311 23.223 -2.913 1.00 10.01 C ATOM 3 C GLY A 1 7.976 21.860 -2.900 1.00 1.44 C ATOM 4 O GLY A 1 8.921 21.616 -3.650 1.00 1.02 O ATOM 0 H1 GLY A 1 5.816 24.257 -3.857 1.00 3.55 H new ATOM 0 H2 GLY A 1 6.618 23.127 -4.838 1.00 3.55 H new ATOM 0 H3 GLY A 1 5.511 22.598 -3.664 1.00 3.55 H new ATOM 0 HA2 GLY A 1 8.058 23.986 -3.133 1.00 10.01 H new ATOM 0 HA3 GLY A 1 6.915 23.440 -1.921 1.00 10.01 H new ATOM 8 N SER A 2 7.483 20.971 -2.044 1.00 3.31 N ATOM 9 CA SER A 2 8.039 19.628 -1.932 1.00 22.41 C ATOM 10 C SER A 2 7.341 18.669 -2.892 1.00 62.14 C ATOM 11 O SER A 2 6.126 18.735 -3.076 1.00 10.21 O ATOM 12 CB SER A 2 7.907 19.116 -0.496 1.00 42.23 C ATOM 13 OG SER A 2 9.180 18.915 0.092 1.00 63.42 O ATOM 0 H SER A 2 6.700 21.157 -1.418 1.00 3.31 H new ATOM 0 HA SER A 2 9.095 19.676 -2.197 1.00 22.41 H new ATOM 0 HB2 SER A 2 7.337 19.831 0.098 1.00 42.23 H new ATOM 0 HB3 SER A 2 7.348 18.180 -0.490 1.00 42.23 H new ATOM 0 HG SER A 2 9.069 18.590 1.010 1.00 63.42 H new ATOM 19 N GLN A 3 8.119 17.780 -3.501 1.00 12.23 N ATOM 20 CA GLN A 3 7.577 16.808 -4.442 1.00 35.34 C ATOM 21 C GLN A 3 8.632 15.779 -4.831 1.00 52.04 C ATOM 22 O GLN A 3 9.763 16.132 -5.167 1.00 51.23 O ATOM 23 CB GLN A 3 7.051 17.516 -5.692 1.00 53.34 C ATOM 24 CG GLN A 3 8.128 18.256 -6.469 1.00 1.43 C ATOM 25 CD GLN A 3 7.573 19.415 -7.275 1.00 22.31 C ATOM 26 OE1 GLN A 3 6.362 19.632 -7.319 1.00 73.13 O ATOM 27 NE2 GLN A 3 8.460 20.167 -7.918 1.00 31.40 N ATOM 0 H GLN A 3 9.127 17.713 -3.359 1.00 12.23 H new ATOM 0 HA GLN A 3 6.753 16.288 -3.954 1.00 35.34 H new ATOM 0 HB2 GLN A 3 6.583 16.781 -6.346 1.00 53.34 H new ATOM 0 HB3 GLN A 3 6.275 18.223 -5.400 1.00 53.34 H new ATOM 0 HG2 GLN A 3 8.881 18.629 -5.774 1.00 1.43 H new ATOM 0 HG3 GLN A 3 8.631 17.559 -7.140 1.00 1.43 H new ATOM 0 HE21 GLN A 3 9.455 19.950 -7.853 1.00 31.40 H new ATOM 0 HE22 GLN A 3 8.146 20.961 -8.476 1.00 31.40 H new ATOM 36 N ASP A 4 8.256 14.506 -4.784 1.00 2.01 N ATOM 37 CA ASP A 4 9.171 13.425 -5.133 1.00 71.40 C ATOM 38 C ASP A 4 8.405 12.135 -5.415 1.00 0.03 C ATOM 39 O ASP A 4 7.471 11.786 -4.694 1.00 63.51 O ATOM 40 CB ASP A 4 10.179 13.198 -4.006 1.00 23.34 C ATOM 41 CG ASP A 4 11.324 12.296 -4.425 1.00 54.34 C ATOM 42 OD1 ASP A 4 12.041 12.655 -5.383 1.00 3.41 O ATOM 43 OD2 ASP A 4 11.501 11.233 -3.797 1.00 45.02 O1- ATOM 0 H ASP A 4 7.324 14.197 -4.508 1.00 2.01 H new ATOM 0 HA ASP A 4 9.707 13.713 -6.037 1.00 71.40 H new ATOM 0 HB2 ASP A 4 10.578 14.159 -3.680 1.00 23.34 H new ATOM 0 HB3 ASP A 4 9.669 12.758 -3.149 1.00 23.34 H new ATOM 48 N VAL A 5 8.808 11.433 -6.469 1.00 34.53 N ATOM 49 CA VAL A 5 8.161 10.182 -6.846 1.00 12.03 C ATOM 50 C VAL A 5 6.699 10.409 -7.215 1.00 22.31 C ATOM 51 O VAL A 5 6.111 11.434 -6.868 1.00 54.31 O ATOM 52 CB VAL A 5 8.236 9.145 -5.709 1.00 3.20 C ATOM 53 CG1 VAL A 5 7.985 7.744 -6.246 1.00 14.33 C ATOM 54 CG2 VAL A 5 9.585 9.222 -5.009 1.00 62.31 C ATOM 0 H VAL A 5 9.579 11.709 -7.077 1.00 34.53 H new ATOM 0 HA VAL A 5 8.697 9.798 -7.714 1.00 12.03 H new ATOM 0 HB VAL A 5 7.459 9.373 -4.980 1.00 3.20 H new ATOM 0 HG11 VAL A 5 8.042 7.025 -5.428 1.00 14.33 H new ATOM 0 HG12 VAL A 5 6.995 7.700 -6.699 1.00 14.33 H new ATOM 0 HG13 VAL A 5 8.738 7.501 -6.996 1.00 14.33 H new ATOM 0 HG21 VAL A 5 9.622 8.483 -4.208 1.00 62.31 H new ATOM 0 HG22 VAL A 5 10.380 9.019 -5.727 1.00 62.31 H new ATOM 0 HG23 VAL A 5 9.721 10.219 -4.589 1.00 62.31 H new ATOM 64 N THR A 6 6.116 9.445 -7.920 1.00 73.01 N ATOM 65 CA THR A 6 4.722 9.539 -8.337 1.00 11.44 C ATOM 66 C THR A 6 4.524 10.667 -9.344 1.00 65.13 C ATOM 67 O THR A 6 4.902 11.811 -9.092 1.00 52.52 O ATOM 68 CB THR A 6 3.790 9.773 -7.133 1.00 2.30 C ATOM 69 OG1 THR A 6 4.469 9.444 -5.916 1.00 64.04 O ATOM 70 CG2 THR A 6 2.526 8.935 -7.257 1.00 13.31 C ATOM 0 H THR A 6 6.587 8.590 -8.214 1.00 73.01 H new ATOM 0 HA THR A 6 4.468 8.588 -8.805 1.00 11.44 H new ATOM 0 HB THR A 6 3.509 10.826 -7.118 1.00 2.30 H new ATOM 0 HG1 THR A 6 3.870 9.597 -5.156 1.00 64.04 H new ATOM 0 HG21 THR A 6 1.883 9.117 -6.396 1.00 13.31 H new ATOM 0 HG22 THR A 6 1.996 9.209 -8.169 1.00 13.31 H new ATOM 0 HG23 THR A 6 2.792 7.879 -7.295 1.00 13.31 H new ATOM 78 N CYS A 7 3.930 10.337 -10.486 1.00 24.41 N ATOM 79 CA CYS A 7 3.681 11.321 -11.531 1.00 43.05 C ATOM 80 C CYS A 7 2.264 11.187 -12.079 1.00 71.32 C ATOM 81 O CYS A 7 1.434 10.473 -11.515 1.00 73.43 O ATOM 82 CB CYS A 7 4.695 11.158 -12.666 1.00 3.43 C ATOM 83 SG CYS A 7 6.427 11.075 -12.108 1.00 3.22 S ATOM 0 H CYS A 7 3.612 9.394 -10.711 1.00 24.41 H new ATOM 0 HA CYS A 7 3.790 12.313 -11.093 1.00 43.05 H new ATOM 0 HB2 CYS A 7 4.460 10.250 -13.222 1.00 3.43 H new ATOM 0 HB3 CYS A 7 4.587 11.993 -13.358 1.00 3.43 H new ATOM 88 N SER A 8 1.993 11.878 -13.182 1.00 41.42 N ATOM 89 CA SER A 8 0.675 11.839 -13.805 1.00 31.32 C ATOM 90 C SER A 8 0.632 10.800 -14.922 1.00 1.32 C ATOM 91 O SER A 8 1.563 10.012 -15.088 1.00 44.14 O ATOM 92 CB SER A 8 0.309 13.217 -14.360 1.00 51.31 C ATOM 93 OG SER A 8 1.339 14.157 -14.110 1.00 52.53 O ATOM 0 H SER A 8 2.669 12.472 -13.663 1.00 41.42 H new ATOM 0 HA SER A 8 -0.052 11.557 -13.043 1.00 31.32 H new ATOM 0 HB2 SER A 8 0.131 13.145 -15.433 1.00 51.31 H new ATOM 0 HB3 SER A 8 -0.620 13.561 -13.905 1.00 51.31 H new ATOM 0 HG SER A 8 1.673 14.510 -14.961 1.00 52.53 H new ATOM 99 N LEU A 9 -0.456 10.807 -15.684 1.00 63.24 N ATOM 100 CA LEU A 9 -0.621 9.865 -16.787 1.00 32.14 C ATOM 101 C LEU A 9 0.373 10.156 -17.906 1.00 2.22 C ATOM 102 O LEU A 9 1.251 9.345 -18.196 1.00 41.11 O ATOM 103 CB LEU A 9 -2.050 9.932 -17.329 1.00 31.02 C ATOM 104 CG LEU A 9 -3.159 10.080 -16.286 1.00 44.31 C ATOM 105 CD1 LEU A 9 -3.622 11.526 -16.201 1.00 62.35 C ATOM 106 CD2 LEU A 9 -4.326 9.162 -16.613 1.00 71.33 C ATOM 0 H LEU A 9 -1.236 11.453 -15.559 1.00 63.24 H new ATOM 0 HA LEU A 9 -0.428 8.862 -16.408 1.00 32.14 H new ATOM 0 HB2 LEU A 9 -2.115 10.772 -18.021 1.00 31.02 H new ATOM 0 HB3 LEU A 9 -2.241 9.027 -17.907 1.00 31.02 H new ATOM 0 HG LEU A 9 -2.758 9.791 -15.314 1.00 44.31 H new ATOM 0 HD11 LEU A 9 -4.411 11.612 -15.454 1.00 62.35 H new ATOM 0 HD12 LEU A 9 -2.783 12.161 -15.917 1.00 62.35 H new ATOM 0 HD13 LEU A 9 -4.005 11.843 -17.171 1.00 62.35 H new ATOM 0 HD21 LEU A 9 -5.105 9.281 -15.860 1.00 71.33 H new ATOM 0 HD22 LEU A 9 -4.727 9.418 -17.594 1.00 71.33 H new ATOM 0 HD23 LEU A 9 -3.984 8.127 -16.620 1.00 71.33 H new ATOM 118 N GLY A 10 0.231 11.322 -18.529 1.00 53.22 N ATOM 119 CA GLY A 10 1.125 11.700 -19.608 1.00 3.12 C ATOM 120 C GLY A 10 2.370 12.407 -19.108 1.00 35.11 C ATOM 121 O GLY A 10 2.761 13.443 -19.646 1.00 1.24 O ATOM 0 H GLY A 10 -0.487 12.011 -18.306 1.00 53.22 H new ATOM 0 HA2 GLY A 10 1.416 10.809 -20.164 1.00 3.12 H new ATOM 0 HA3 GLY A 10 0.595 12.351 -20.303 1.00 3.12 H new ATOM 125 N TYR A 11 2.992 11.848 -18.076 1.00 74.23 N ATOM 126 CA TYR A 11 4.196 12.434 -17.502 1.00 12.05 C ATOM 127 C TYR A 11 5.208 11.352 -17.138 1.00 40.21 C ATOM 128 O TYR A 11 4.847 10.194 -16.925 1.00 1.42 O ATOM 129 CB TYR A 11 3.846 13.257 -16.261 1.00 55.03 C ATOM 130 CG TYR A 11 3.091 14.530 -16.572 1.00 73.24 C ATOM 131 CD1 TYR A 11 1.757 14.493 -16.959 1.00 22.31 C ATOM 132 CD2 TYR A 11 3.711 15.769 -16.478 1.00 12.30 C ATOM 133 CE1 TYR A 11 1.064 15.652 -17.245 1.00 35.13 C ATOM 134 CE2 TYR A 11 3.025 16.935 -16.761 1.00 30.54 C ATOM 135 CZ TYR A 11 1.701 16.871 -17.145 1.00 5.43 C ATOM 136 OH TYR A 11 1.014 18.029 -17.426 1.00 53.44 O ATOM 0 H TYR A 11 2.682 10.990 -17.620 1.00 74.23 H new ATOM 0 HA TYR A 11 4.643 13.088 -18.250 1.00 12.05 H new ATOM 0 HB2 TYR A 11 3.247 12.645 -15.586 1.00 55.03 H new ATOM 0 HB3 TYR A 11 4.765 13.509 -15.732 1.00 55.03 H new ATOM 0 HD1 TYR A 11 1.254 13.541 -17.037 1.00 22.31 H new ATOM 0 HD2 TYR A 11 4.747 15.822 -16.179 1.00 12.30 H new ATOM 0 HE1 TYR A 11 0.028 15.604 -17.546 1.00 35.13 H new ATOM 0 HE2 TYR A 11 3.522 17.891 -16.682 1.00 30.54 H new ATOM 0 HH TYR A 11 1.608 18.799 -17.306 1.00 53.44 H new ATOM 146 N PHE A 12 6.478 11.738 -17.069 1.00 45.34 N ATOM 147 CA PHE A 12 7.545 10.802 -16.733 1.00 34.13 C ATOM 148 C PHE A 12 8.588 11.465 -15.839 1.00 35.01 C ATOM 149 O PHE A 12 8.779 12.682 -15.861 1.00 32.42 O ATOM 150 CB PHE A 12 8.209 10.273 -18.006 1.00 11.22 C ATOM 151 CG PHE A 12 8.835 11.349 -18.846 1.00 23.02 C ATOM 152 CD1 PHE A 12 8.047 12.239 -19.556 1.00 12.44 C ATOM 153 CD2 PHE A 12 10.214 11.469 -18.926 1.00 12.34 C ATOM 154 CE1 PHE A 12 8.621 13.230 -20.330 1.00 74.32 C ATOM 155 CE2 PHE A 12 10.793 12.458 -19.698 1.00 52.13 C ATOM 156 CZ PHE A 12 9.995 13.340 -20.400 1.00 40.44 C ATOM 0 H PHE A 12 6.793 12.693 -17.241 1.00 45.34 H new ATOM 0 HA PHE A 12 7.104 9.967 -16.189 1.00 34.13 H new ATOM 0 HB2 PHE A 12 8.973 9.546 -17.732 1.00 11.22 H new ATOM 0 HB3 PHE A 12 7.465 9.745 -18.602 1.00 11.22 H new ATOM 0 HD1 PHE A 12 6.971 12.158 -19.504 1.00 12.44 H new ATOM 0 HD2 PHE A 12 10.843 10.782 -18.379 1.00 12.34 H new ATOM 0 HE1 PHE A 12 7.995 13.917 -20.879 1.00 74.32 H new ATOM 0 HE2 PHE A 12 11.868 12.541 -19.752 1.00 52.13 H new ATOM 0 HZ PHE A 12 10.445 14.115 -21.003 1.00 40.44 H new ATOM 166 N PRO A 13 9.280 10.648 -15.031 1.00 41.32 N ATOM 167 CA PRO A 13 10.316 11.132 -14.114 1.00 42.55 C ATOM 168 C PRO A 13 11.560 11.620 -14.849 1.00 51.33 C ATOM 169 O PRO A 13 11.737 11.351 -16.038 1.00 54.10 O ATOM 170 CB PRO A 13 10.645 9.900 -13.268 1.00 51.00 C ATOM 171 CG PRO A 13 10.282 8.740 -14.129 1.00 53.42 C ATOM 172 CD PRO A 13 9.106 9.188 -14.952 1.00 64.15 C ATOM 0 HA PRO A 13 9.976 11.988 -13.531 1.00 42.55 H new ATOM 0 HB2 PRO A 13 11.700 9.877 -12.997 1.00 51.00 H new ATOM 0 HB3 PRO A 13 10.077 9.896 -12.338 1.00 51.00 H new ATOM 0 HG2 PRO A 13 11.117 8.451 -14.767 1.00 53.42 H new ATOM 0 HG3 PRO A 13 10.026 7.870 -13.524 1.00 53.42 H new ATOM 0 HD2 PRO A 13 9.109 8.729 -15.941 1.00 64.15 H new ATOM 0 HD3 PRO A 13 8.160 8.921 -14.480 1.00 64.15 H new ATOM 180 N CYS A 14 12.420 12.338 -14.135 1.00 53.35 N ATOM 181 CA CYS A 14 13.648 12.864 -14.720 1.00 63.25 C ATOM 182 C CYS A 14 14.857 12.044 -14.275 1.00 13.54 C ATOM 183 O CYS A 14 15.446 11.308 -15.064 1.00 25.12 O ATOM 184 CB CYS A 14 13.838 14.330 -14.327 1.00 24.44 C ATOM 185 SG CYS A 14 12.928 15.506 -15.377 1.00 51.21 S ATOM 0 H CYS A 14 12.289 12.569 -13.150 1.00 53.35 H new ATOM 0 HA CYS A 14 13.564 12.795 -15.805 1.00 63.25 H new ATOM 0 HB2 CYS A 14 13.520 14.462 -13.293 1.00 24.44 H new ATOM 0 HB3 CYS A 14 14.900 14.571 -14.367 1.00 24.44 H new ATOM 190 N GLY A 15 15.220 12.180 -13.002 1.00 70.14 N ATOM 191 CA GLY A 15 16.355 11.448 -12.473 1.00 13.12 C ATOM 192 C GLY A 15 16.290 11.287 -10.968 1.00 31.11 C ATOM 193 O GLY A 15 15.330 10.730 -10.437 1.00 65.25 O ATOM 0 H GLY A 15 14.748 12.784 -12.329 1.00 70.14 H new ATOM 0 HA2 GLY A 15 16.398 10.464 -12.939 1.00 13.12 H new ATOM 0 HA3 GLY A 15 17.275 11.968 -12.740 1.00 13.12 H new ATOM 197 N ASN A 16 17.316 11.775 -10.276 1.00 74.44 N ATOM 198 CA ASN A 16 17.372 11.679 -8.823 1.00 5.01 C ATOM 199 C ASN A 16 16.154 12.342 -8.186 1.00 54.34 C ATOM 200 O ASN A 16 15.441 11.724 -7.396 1.00 0.13 O ATOM 201 CB ASN A 16 18.653 12.331 -8.298 1.00 2.11 C ATOM 202 CG ASN A 16 18.920 13.680 -8.937 1.00 2.14 C ATOM 203 OD1 ASN A 16 18.550 14.721 -8.393 1.00 65.03 O ATOM 204 ND2 ASN A 16 19.565 13.667 -10.098 1.00 61.41 N ATOM 0 H ASN A 16 18.119 12.240 -10.699 1.00 74.44 H new ATOM 0 HA ASN A 16 17.371 10.623 -8.553 1.00 5.01 H new ATOM 0 HB2 ASN A 16 18.579 12.452 -7.217 1.00 2.11 H new ATOM 0 HB3 ASN A 16 19.498 11.669 -8.487 1.00 2.11 H new ATOM 0 HD21 ASN A 16 19.773 14.544 -10.576 1.00 61.41 H new ATOM 0 HD22 ASN A 16 19.853 12.780 -10.512 1.00 61.41 H new ATOM 211 N ILE A 17 15.922 13.602 -8.538 1.00 32.01 N ATOM 212 CA ILE A 17 14.789 14.348 -8.003 1.00 63.42 C ATOM 213 C ILE A 17 13.467 13.720 -8.429 1.00 32.42 C ATOM 214 O ILE A 17 12.425 13.962 -7.818 1.00 40.23 O ATOM 215 CB ILE A 17 14.817 15.819 -8.459 1.00 60.14 C ATOM 216 CG1 ILE A 17 16.126 16.484 -8.031 1.00 64.15 C ATOM 217 CG2 ILE A 17 13.623 16.571 -7.892 1.00 41.33 C ATOM 218 CD1 ILE A 17 16.949 17.001 -9.191 1.00 21.23 C ATOM 0 H ILE A 17 16.503 14.128 -9.191 1.00 32.01 H new ATOM 0 HA ILE A 17 14.872 14.312 -6.917 1.00 63.42 H new ATOM 0 HB ILE A 17 14.757 15.848 -9.547 1.00 60.14 H new ATOM 0 HG12 ILE A 17 15.901 17.312 -7.359 1.00 64.15 H new ATOM 0 HG13 ILE A 17 16.721 15.767 -7.465 1.00 64.15 H new ATOM 0 HG21 ILE A 17 13.656 17.609 -8.223 1.00 41.33 H new ATOM 0 HG22 ILE A 17 12.701 16.108 -8.243 1.00 41.33 H new ATOM 0 HG23 ILE A 17 13.655 16.536 -6.803 1.00 41.33 H new ATOM 0 HD11 ILE A 17 17.863 17.460 -8.813 1.00 21.23 H new ATOM 0 HD12 ILE A 17 17.205 16.174 -9.853 1.00 21.23 H new ATOM 0 HD13 ILE A 17 16.373 17.743 -9.744 1.00 21.23 H new ATOM 230 N THR A 18 13.516 12.908 -9.480 1.00 74.35 N ATOM 231 CA THR A 18 12.322 12.243 -9.988 1.00 55.25 C ATOM 232 C THR A 18 11.319 13.255 -10.532 1.00 62.44 C ATOM 233 O THR A 18 10.121 12.980 -10.602 1.00 54.31 O ATOM 234 CB THR A 18 11.641 11.399 -8.896 1.00 32.34 C ATOM 235 OG1 THR A 18 12.565 11.132 -7.836 1.00 25.32 O ATOM 236 CG2 THR A 18 11.124 10.088 -9.467 1.00 43.03 C ATOM 0 H THR A 18 14.370 12.695 -9.996 1.00 74.35 H new ATOM 0 HA THR A 18 12.646 11.586 -10.795 1.00 55.25 H new ATOM 0 HB THR A 18 10.795 11.965 -8.506 1.00 32.34 H new ATOM 0 HG1 THR A 18 12.331 11.674 -7.054 1.00 25.32 H new ATOM 0 HG21 THR A 18 10.647 9.509 -8.676 1.00 43.03 H new ATOM 0 HG22 THR A 18 10.398 10.295 -10.253 1.00 43.03 H new ATOM 0 HG23 THR A 18 11.956 9.519 -9.882 1.00 43.03 H new ATOM 244 N LYS A 19 11.816 14.425 -10.919 1.00 70.52 N ATOM 245 CA LYS A 19 10.964 15.477 -11.459 1.00 54.23 C ATOM 246 C LYS A 19 10.085 14.942 -12.584 1.00 33.21 C ATOM 247 O LYS A 19 10.583 14.516 -13.626 1.00 72.23 O ATOM 248 CB LYS A 19 11.818 16.638 -11.974 1.00 10.22 C ATOM 249 CG LYS A 19 11.400 17.991 -11.423 1.00 44.44 C ATOM 250 CD LYS A 19 11.533 19.084 -12.470 1.00 34.40 C ATOM 251 CE LYS A 19 10.262 19.221 -13.296 1.00 65.04 C ATOM 252 NZ LYS A 19 9.402 20.336 -12.811 1.00 65.13 N1+ ATOM 0 H LYS A 19 12.805 14.668 -10.868 1.00 70.52 H new ATOM 0 HA LYS A 19 10.319 15.835 -10.657 1.00 54.23 H new ATOM 0 HB2 LYS A 19 12.860 16.455 -11.713 1.00 10.22 H new ATOM 0 HB3 LYS A 19 11.762 16.665 -13.062 1.00 10.22 H new ATOM 0 HG2 LYS A 19 10.368 17.941 -11.077 1.00 44.44 H new ATOM 0 HG3 LYS A 19 12.015 18.238 -10.557 1.00 44.44 H new ATOM 0 HD2 LYS A 19 11.755 20.033 -11.981 1.00 34.40 H new ATOM 0 HD3 LYS A 19 12.373 18.860 -13.127 1.00 34.40 H new ATOM 0 HE2 LYS A 19 10.524 19.392 -14.340 1.00 65.04 H new ATOM 0 HE3 LYS A 19 9.701 18.287 -13.257 1.00 65.04 H new ATOM 0 HZ1 LYS A 19 8.547 20.396 -13.400 1.00 65.13 H new ATOM 0 HZ2 LYS A 19 9.130 20.160 -11.823 1.00 65.13 H new ATOM 0 HZ3 LYS A 19 9.928 21.231 -12.872 1.00 65.13 H new ATOM 266 N CYS A 20 8.773 14.967 -12.367 1.00 65.52 N ATOM 267 CA CYS A 20 7.823 14.484 -13.362 1.00 2.32 C ATOM 268 C CYS A 20 7.527 15.564 -14.398 1.00 15.32 C ATOM 269 O CYS A 20 7.107 16.670 -14.055 1.00 5.14 O ATOM 270 CB CYS A 20 6.525 14.040 -12.685 1.00 3.30 C ATOM 271 SG CYS A 20 6.772 12.959 -11.240 1.00 65.22 S ATOM 0 H CYS A 20 8.344 15.317 -11.510 1.00 65.52 H new ATOM 0 HA CYS A 20 8.269 13.629 -13.871 1.00 2.32 H new ATOM 0 HB2 CYS A 20 5.970 14.924 -12.373 1.00 3.30 H new ATOM 0 HB3 CYS A 20 5.907 13.517 -13.415 1.00 3.30 H new ATOM 276 N ILE A 21 7.746 15.235 -15.667 1.00 4.21 N ATOM 277 CA ILE A 21 7.501 16.177 -16.753 1.00 64.30 C ATOM 278 C ILE A 21 6.600 15.562 -17.819 1.00 22.04 C ATOM 279 O ILE A 21 6.495 14.343 -17.951 1.00 41.44 O ATOM 280 CB ILE A 21 8.817 16.633 -17.409 1.00 53.51 C ATOM 281 CG1 ILE A 21 9.728 15.432 -17.668 1.00 13.33 C ATOM 282 CG2 ILE A 21 9.519 17.659 -16.531 1.00 71.41 C ATOM 283 CD1 ILE A 21 10.918 15.753 -18.544 1.00 12.43 C ATOM 0 H ILE A 21 8.092 14.324 -15.968 1.00 4.21 H new ATOM 0 HA ILE A 21 7.004 17.043 -16.316 1.00 64.30 H new ATOM 0 HB ILE A 21 8.585 17.101 -18.366 1.00 53.51 H new ATOM 0 HG12 ILE A 21 10.084 15.044 -16.714 1.00 13.33 H new ATOM 0 HG13 ILE A 21 9.145 14.639 -18.137 1.00 13.33 H new ATOM 0 HG21 ILE A 21 10.448 17.972 -17.008 1.00 71.41 H new ATOM 0 HG22 ILE A 21 8.871 18.525 -16.395 1.00 71.41 H new ATOM 0 HG23 ILE A 21 9.741 17.216 -15.560 1.00 71.41 H new ATOM 0 HD11 ILE A 21 11.519 14.855 -18.685 1.00 12.43 H new ATOM 0 HD12 ILE A 21 10.570 16.112 -19.513 1.00 12.43 H new ATOM 0 HD13 ILE A 21 11.524 16.524 -18.067 1.00 12.43 H new ATOM 295 N PRO A 22 5.935 16.425 -18.600 1.00 13.33 N ATOM 296 CA PRO A 22 5.032 15.991 -19.671 1.00 3.12 C ATOM 297 C PRO A 22 5.782 15.360 -20.840 1.00 33.44 C ATOM 298 O PRO A 22 6.830 15.853 -21.254 1.00 42.25 O ATOM 299 CB PRO A 22 4.353 17.290 -20.110 1.00 55.34 C ATOM 300 CG PRO A 22 5.319 18.365 -19.747 1.00 13.14 C ATOM 301 CD PRO A 22 6.012 17.893 -18.499 1.00 42.41 C ATOM 0 HA PRO A 22 4.336 15.224 -19.332 1.00 3.12 H new ATOM 0 HB2 PRO A 22 4.148 17.287 -21.181 1.00 55.34 H new ATOM 0 HB3 PRO A 22 3.398 17.428 -19.603 1.00 55.34 H new ATOM 0 HG2 PRO A 22 6.035 18.534 -20.551 1.00 13.14 H new ATOM 0 HG3 PRO A 22 4.805 19.310 -19.574 1.00 13.14 H new ATOM 0 HD2 PRO A 22 7.045 18.239 -18.457 1.00 42.41 H new ATOM 0 HD3 PRO A 22 5.516 18.261 -17.601 1.00 42.41 H new ATOM 309 N GLN A 23 5.237 14.267 -21.365 1.00 33.13 N ATOM 310 CA GLN A 23 5.855 13.569 -22.485 1.00 10.23 C ATOM 311 C GLN A 23 6.214 14.543 -23.602 1.00 11.40 C ATOM 312 O GLN A 23 7.127 14.292 -24.389 1.00 71.33 O ATOM 313 CB GLN A 23 4.916 12.486 -23.019 1.00 2.13 C ATOM 314 CG GLN A 23 5.345 11.074 -22.653 1.00 43.14 C ATOM 315 CD GLN A 23 4.677 10.570 -21.389 1.00 11.52 C ATOM 316 OE1 GLN A 23 3.454 10.453 -21.324 1.00 15.14 O ATOM 317 NE2 GLN A 23 5.480 10.268 -20.376 1.00 1.34 N ATOM 0 H GLN A 23 4.369 13.846 -21.032 1.00 33.13 H new ATOM 0 HA GLN A 23 6.772 13.101 -22.127 1.00 10.23 H new ATOM 0 HB2 GLN A 23 3.913 12.664 -22.632 1.00 2.13 H new ATOM 0 HB3 GLN A 23 4.859 12.570 -24.104 1.00 2.13 H new ATOM 0 HG2 GLN A 23 5.108 10.401 -23.477 1.00 43.14 H new ATOM 0 HG3 GLN A 23 6.427 11.050 -22.522 1.00 43.14 H new ATOM 0 HE21 GLN A 23 6.489 10.380 -20.474 1.00 1.34 H new ATOM 0 HE22 GLN A 23 5.088 9.923 -19.500 1.00 1.34 H new ATOM 326 N PHE A 24 5.490 15.655 -23.666 1.00 14.40 N ATOM 327 CA PHE A 24 5.732 16.667 -24.688 1.00 10.24 C ATOM 328 C PHE A 24 7.198 17.090 -24.700 1.00 30.45 C ATOM 329 O PHE A 24 7.731 17.494 -25.733 1.00 34.24 O ATOM 330 CB PHE A 24 4.839 17.887 -24.449 1.00 41.35 C ATOM 331 CG PHE A 24 3.788 18.076 -25.505 1.00 14.41 C ATOM 332 CD1 PHE A 24 4.145 18.276 -26.829 1.00 70.34 C ATOM 333 CD2 PHE A 24 2.442 18.056 -25.173 1.00 44.34 C ATOM 334 CE1 PHE A 24 3.179 18.451 -27.802 1.00 61.12 C ATOM 335 CE2 PHE A 24 1.473 18.231 -26.143 1.00 2.04 C ATOM 336 CZ PHE A 24 1.841 18.428 -27.459 1.00 62.22 C ATOM 0 H PHE A 24 4.731 15.879 -23.022 1.00 14.40 H new ATOM 0 HA PHE A 24 5.490 16.232 -25.658 1.00 10.24 H new ATOM 0 HB2 PHE A 24 4.354 17.787 -23.478 1.00 41.35 H new ATOM 0 HB3 PHE A 24 5.462 18.780 -24.404 1.00 41.35 H new ATOM 0 HD1 PHE A 24 5.189 18.295 -27.104 1.00 70.34 H new ATOM 0 HD2 PHE A 24 2.148 17.902 -24.145 1.00 44.34 H new ATOM 0 HE1 PHE A 24 3.470 18.606 -28.830 1.00 61.12 H new ATOM 0 HE2 PHE A 24 0.428 18.214 -25.871 1.00 2.04 H new ATOM 0 HZ PHE A 24 1.085 18.564 -28.218 1.00 62.22 H new ATOM 346 N TRP A 25 7.843 16.994 -23.543 1.00 41.10 N ATOM 347 CA TRP A 25 9.248 17.367 -23.418 1.00 3.10 C ATOM 348 C TRP A 25 10.125 16.133 -23.241 1.00 73.23 C ATOM 349 O TRP A 25 11.044 16.126 -22.421 1.00 61.44 O ATOM 350 CB TRP A 25 9.442 18.320 -22.238 1.00 31.44 C ATOM 351 CG TRP A 25 8.381 19.374 -22.145 1.00 13.32 C ATOM 352 CD1 TRP A 25 7.596 19.839 -23.162 1.00 2.44 C ATOM 353 CD2 TRP A 25 7.989 20.095 -20.972 1.00 11.43 C ATOM 354 NE1 TRP A 25 6.741 20.806 -22.691 1.00 53.42 N ATOM 355 CE2 TRP A 25 6.962 20.982 -21.351 1.00 20.42 C ATOM 356 CE3 TRP A 25 8.405 20.078 -19.637 1.00 72.35 C ATOM 357 CZ2 TRP A 25 6.347 21.841 -20.443 1.00 5.10 C ATOM 358 CZ3 TRP A 25 7.795 20.931 -18.738 1.00 11.53 C ATOM 359 CH2 TRP A 25 6.775 21.802 -19.144 1.00 0.14 C ATOM 0 H TRP A 25 7.416 16.661 -22.678 1.00 41.10 H new ATOM 0 HA TRP A 25 9.546 17.873 -24.336 1.00 3.10 H new ATOM 0 HB2 TRP A 25 9.454 17.744 -21.313 1.00 31.44 H new ATOM 0 HB3 TRP A 25 10.416 18.802 -22.326 1.00 31.44 H new ATOM 0 HD1 TRP A 25 7.641 19.497 -24.185 1.00 2.44 H new ATOM 0 HE1 TRP A 25 6.053 21.311 -23.249 1.00 53.42 H new ATOM 0 HE3 TRP A 25 9.190 19.410 -19.315 1.00 72.35 H new ATOM 0 HZ2 TRP A 25 5.561 22.513 -20.753 1.00 5.10 H new ATOM 0 HZ3 TRP A 25 8.109 20.927 -17.705 1.00 11.53 H new ATOM 0 HH2 TRP A 25 6.317 22.456 -18.417 1.00 0.14 H new ATOM 370 N ARG A 26 9.836 15.090 -24.014 1.00 13.03 N ATOM 371 CA ARG A 26 10.599 13.850 -23.940 1.00 31.33 C ATOM 372 C ARG A 26 11.486 13.684 -25.170 1.00 22.31 C ATOM 373 O ARG A 26 11.029 13.836 -26.303 1.00 41.21 O ATOM 374 CB ARG A 26 9.655 12.653 -23.813 1.00 71.25 C ATOM 375 CG ARG A 26 10.341 11.384 -23.335 1.00 45.20 C ATOM 376 CD ARG A 26 9.450 10.588 -22.396 1.00 62.21 C ATOM 377 NE ARG A 26 9.503 9.155 -22.674 1.00 32.52 N ATOM 378 CZ ARG A 26 8.934 8.235 -21.902 1.00 44.43 C ATOM 379 NH1 ARG A 26 8.273 8.596 -20.812 1.00 11.34 N1+ ATOM 380 NH2 ARG A 26 9.026 6.950 -22.222 1.00 12.32 N ATOM 0 H ARG A 26 9.079 15.080 -24.698 1.00 13.03 H new ATOM 0 HA ARG A 26 11.237 13.896 -23.057 1.00 31.33 H new ATOM 0 HB2 ARG A 26 8.853 12.906 -23.119 1.00 71.25 H new ATOM 0 HB3 ARG A 26 9.191 12.463 -24.781 1.00 71.25 H new ATOM 0 HG2 ARG A 26 10.608 10.768 -24.194 1.00 45.20 H new ATOM 0 HG3 ARG A 26 11.270 11.641 -22.826 1.00 45.20 H new ATOM 0 HD2 ARG A 26 9.756 10.769 -21.366 1.00 62.21 H new ATOM 0 HD3 ARG A 26 8.422 10.937 -22.489 1.00 62.21 H new ATOM 0 HE ARG A 26 10.004 8.843 -23.506 1.00 32.52 H new ATOM 0 HH11 ARG A 26 8.200 9.582 -20.563 1.00 11.34 H new ATOM 0 HH12 ARG A 26 7.837 7.887 -20.222 1.00 11.34 H new ATOM 0 HH21 ARG A 26 9.534 6.668 -23.061 1.00 12.32 H new ATOM 0 HH22 ARG A 26 8.589 6.244 -21.629 1.00 12.32 H new ATOM 394 N CYS A 27 12.757 13.372 -24.939 1.00 31.11 N ATOM 395 CA CYS A 27 13.710 13.186 -26.027 1.00 30.42 C ATOM 396 C CYS A 27 13.679 14.373 -26.985 1.00 41.00 C ATOM 397 O CYS A 27 13.799 14.207 -28.199 1.00 54.45 O ATOM 398 CB CYS A 27 13.401 11.894 -26.787 1.00 2.45 C ATOM 399 SG CYS A 27 13.118 10.450 -25.714 1.00 22.02 S ATOM 0 H CYS A 27 13.151 13.243 -24.007 1.00 31.11 H new ATOM 0 HA CYS A 27 14.709 13.116 -25.596 1.00 30.42 H new ATOM 0 HB2 CYS A 27 12.518 12.052 -27.406 1.00 2.45 H new ATOM 0 HB3 CYS A 27 14.229 11.675 -27.462 1.00 2.45 H new ATOM 404 N ASP A 28 13.517 15.569 -26.431 1.00 53.43 N ATOM 405 CA ASP A 28 13.472 16.785 -27.236 1.00 52.15 C ATOM 406 C ASP A 28 14.807 17.521 -27.184 1.00 75.00 C ATOM 407 O ASP A 28 14.912 18.668 -27.616 1.00 42.23 O ATOM 408 CB ASP A 28 12.350 17.703 -26.749 1.00 55.35 C ATOM 409 CG ASP A 28 12.597 18.227 -25.348 1.00 51.34 C ATOM 410 OD1 ASP A 28 13.408 17.616 -24.621 1.00 12.24 O ATOM 411 OD2 ASP A 28 11.981 19.248 -24.981 1.00 3.33 O1- ATOM 0 H ASP A 28 13.415 15.723 -25.428 1.00 53.43 H new ATOM 0 HA ASP A 28 13.275 16.500 -28.269 1.00 52.15 H new ATOM 0 HB2 ASP A 28 12.249 18.544 -27.435 1.00 55.35 H new ATOM 0 HB3 ASP A 28 11.405 17.159 -26.769 1.00 55.35 H new ATOM 416 N GLY A 29 15.826 16.853 -26.651 1.00 54.01 N ATOM 417 CA GLY A 29 17.140 17.459 -26.551 1.00 15.51 C ATOM 418 C GLY A 29 17.151 18.674 -25.643 1.00 73.31 C ATOM 419 O GLY A 29 17.948 19.591 -25.834 1.00 34.45 O ATOM 0 H GLY A 29 15.764 15.902 -26.287 1.00 54.01 H new ATOM 0 HA2 GLY A 29 17.849 16.722 -26.175 1.00 15.51 H new ATOM 0 HA3 GLY A 29 17.479 17.749 -27.545 1.00 15.51 H new ATOM 423 N GLN A 30 16.262 18.678 -24.654 1.00 44.30 N ATOM 424 CA GLN A 30 16.172 19.790 -23.715 1.00 31.14 C ATOM 425 C GLN A 30 16.641 19.369 -22.326 1.00 61.51 C ATOM 426 O GLN A 30 16.328 18.273 -21.860 1.00 43.31 O ATOM 427 CB GLN A 30 14.736 20.310 -23.645 1.00 15.21 C ATOM 428 CG GLN A 30 14.280 21.010 -24.916 1.00 61.22 C ATOM 429 CD GLN A 30 15.134 22.215 -25.257 1.00 65.44 C ATOM 430 OE1 GLN A 30 15.135 23.214 -24.537 1.00 41.24 O ATOM 431 NE2 GLN A 30 15.867 22.126 -26.361 1.00 53.51 N ATOM 0 H GLN A 30 15.595 17.925 -24.483 1.00 44.30 H new ATOM 0 HA GLN A 30 16.823 20.588 -24.072 1.00 31.14 H new ATOM 0 HB2 GLN A 30 14.066 19.475 -23.439 1.00 15.21 H new ATOM 0 HB3 GLN A 30 14.649 21.002 -22.808 1.00 15.21 H new ATOM 0 HG2 GLN A 30 14.308 20.303 -25.745 1.00 61.22 H new ATOM 0 HG3 GLN A 30 13.243 21.325 -24.801 1.00 61.22 H new ATOM 0 HE21 GLN A 30 15.835 21.278 -26.928 1.00 53.51 H new ATOM 0 HE22 GLN A 30 16.462 22.905 -26.642 1.00 53.51 H new ATOM 440 N VAL A 31 17.392 20.246 -21.668 1.00 42.32 N ATOM 441 CA VAL A 31 17.903 19.966 -20.333 1.00 4.42 C ATOM 442 C VAL A 31 16.876 20.324 -19.264 1.00 45.21 C ATOM 443 O VAL A 31 17.192 20.371 -18.076 1.00 21.04 O ATOM 444 CB VAL A 31 19.207 20.739 -20.056 1.00 15.14 C ATOM 445 CG1 VAL A 31 19.913 20.176 -18.833 1.00 34.03 C ATOM 446 CG2 VAL A 31 20.117 20.700 -21.273 1.00 51.54 C ATOM 0 H VAL A 31 17.660 21.158 -22.039 1.00 42.32 H new ATOM 0 HA VAL A 31 18.108 18.896 -20.292 1.00 4.42 H new ATOM 0 HB VAL A 31 18.956 21.780 -19.852 1.00 15.14 H new ATOM 0 HG11 VAL A 31 20.831 20.735 -18.654 1.00 34.03 H new ATOM 0 HG12 VAL A 31 19.260 20.262 -17.964 1.00 34.03 H new ATOM 0 HG13 VAL A 31 20.154 19.127 -19.003 1.00 34.03 H new ATOM 0 HG21 VAL A 31 21.033 21.251 -21.060 1.00 51.54 H new ATOM 0 HG22 VAL A 31 20.363 19.665 -21.511 1.00 51.54 H new ATOM 0 HG23 VAL A 31 19.609 21.156 -22.122 1.00 51.54 H new ATOM 456 N ASP A 32 15.646 20.576 -19.696 1.00 74.32 N ATOM 457 CA ASP A 32 14.570 20.929 -18.778 1.00 30.54 C ATOM 458 C ASP A 32 14.671 20.122 -17.487 1.00 4.42 C ATOM 459 O ASP A 32 14.481 20.655 -16.393 1.00 22.22 O ATOM 460 CB ASP A 32 13.210 20.692 -19.435 1.00 33.54 C ATOM 461 CG ASP A 32 13.170 21.172 -20.872 1.00 73.14 C ATOM 462 OD1 ASP A 32 13.688 22.276 -21.144 1.00 71.02 O ATOM 463 OD2 ASP A 32 12.622 20.444 -21.726 1.00 14.51 O1- ATOM 0 H ASP A 32 15.369 20.542 -20.677 1.00 74.32 H new ATOM 0 HA ASP A 32 14.667 21.987 -18.534 1.00 30.54 H new ATOM 0 HB2 ASP A 32 12.975 19.628 -19.404 1.00 33.54 H new ATOM 0 HB3 ASP A 32 12.438 21.206 -18.862 1.00 33.54 H new ATOM 468 N CYS A 33 14.972 18.835 -17.620 1.00 73.34 N ATOM 469 CA CYS A 33 15.097 17.954 -16.467 1.00 5.14 C ATOM 470 C CYS A 33 16.182 18.454 -15.516 1.00 11.12 C ATOM 471 O CYS A 33 17.265 18.851 -15.947 1.00 23.25 O ATOM 472 CB CYS A 33 15.419 16.528 -16.920 1.00 23.15 C ATOM 473 SG CYS A 33 13.957 15.453 -17.087 1.00 13.53 S ATOM 0 H CYS A 33 15.134 18.379 -18.518 1.00 73.34 H new ATOM 0 HA CYS A 33 14.145 17.953 -15.937 1.00 5.14 H new ATOM 0 HB2 CYS A 33 15.937 16.571 -17.878 1.00 23.15 H new ATOM 0 HB3 CYS A 33 16.108 16.078 -16.205 1.00 23.15 H new ATOM 478 N ASP A 34 15.882 18.432 -14.221 1.00 51.24 N ATOM 479 CA ASP A 34 16.830 18.881 -13.209 1.00 44.54 C ATOM 480 C ASP A 34 18.155 18.135 -13.336 1.00 33.41 C ATOM 481 O ASP A 34 19.205 18.643 -12.947 1.00 72.12 O ATOM 482 CB ASP A 34 16.249 18.680 -11.810 1.00 14.24 C ATOM 483 CG ASP A 34 14.930 19.405 -11.621 1.00 62.23 C ATOM 484 OD1 ASP A 34 14.549 20.185 -12.518 1.00 21.12 O1- ATOM 485 OD2 ASP A 34 14.280 19.192 -10.576 1.00 73.14 O ATOM 0 H ASP A 34 14.990 18.108 -13.848 1.00 51.24 H new ATOM 0 HA ASP A 34 17.016 19.943 -13.367 1.00 44.54 H new ATOM 0 HB2 ASP A 34 16.104 17.615 -11.630 1.00 14.24 H new ATOM 0 HB3 ASP A 34 16.965 19.034 -11.068 1.00 14.24 H new ATOM 490 N ASN A 35 18.095 16.924 -13.881 1.00 4.10 N ATOM 491 CA ASN A 35 19.289 16.105 -14.057 1.00 3.41 C ATOM 492 C ASN A 35 19.641 15.966 -15.535 1.00 20.55 C ATOM 493 O ASN A 35 20.714 15.478 -15.885 1.00 5.03 O ATOM 494 CB ASN A 35 19.081 14.722 -13.438 1.00 4.04 C ATOM 495 CG ASN A 35 17.615 14.350 -13.333 1.00 33.21 C ATOM 496 OD1 ASN A 35 17.036 13.794 -14.266 1.00 34.15 O ATOM 497 ND2 ASN A 35 17.006 14.658 -12.193 1.00 40.22 N ATOM 0 H ASN A 35 17.233 16.488 -14.208 1.00 4.10 H new ATOM 0 HA ASN A 35 20.117 16.601 -13.550 1.00 3.41 H new ATOM 0 HB2 ASN A 35 19.600 13.976 -14.040 1.00 4.04 H new ATOM 0 HB3 ASN A 35 19.531 14.700 -12.445 1.00 4.04 H new ATOM 0 HD21 ASN A 35 16.019 14.433 -12.065 1.00 40.22 H new ATOM 0 HD22 ASN A 35 17.525 15.119 -11.446 1.00 40.22 H new ATOM 504 N GLY A 36 18.726 16.398 -16.398 1.00 64.33 N ATOM 505 CA GLY A 36 18.958 16.313 -17.828 1.00 20.11 C ATOM 506 C GLY A 36 18.949 14.883 -18.333 1.00 2.04 C ATOM 507 O GLY A 36 19.416 14.605 -19.438 1.00 34.24 O ATOM 0 H GLY A 36 17.829 16.805 -16.132 1.00 64.33 H new ATOM 0 HA2 GLY A 36 18.192 16.885 -18.352 1.00 20.11 H new ATOM 0 HA3 GLY A 36 19.917 16.773 -18.065 1.00 20.11 H new ATOM 511 N SER A 37 18.419 13.973 -17.521 1.00 41.52 N ATOM 512 CA SER A 37 18.358 12.564 -17.889 1.00 72.32 C ATOM 513 C SER A 37 17.519 12.369 -19.149 1.00 65.31 C ATOM 514 O SER A 37 17.614 11.338 -19.817 1.00 44.12 O ATOM 515 CB SER A 37 17.772 11.740 -16.741 1.00 1.24 C ATOM 516 OG SER A 37 18.477 10.522 -16.575 1.00 51.33 O ATOM 0 H SER A 37 18.026 14.187 -16.604 1.00 41.52 H new ATOM 0 HA SER A 37 19.373 12.222 -18.091 1.00 72.32 H new ATOM 0 HB2 SER A 37 17.814 12.317 -15.817 1.00 1.24 H new ATOM 0 HB3 SER A 37 16.721 11.531 -16.939 1.00 1.24 H new ATOM 0 HG SER A 37 18.084 10.015 -15.834 1.00 51.33 H new ATOM 522 N ASP A 38 16.700 13.364 -19.467 1.00 52.22 N ATOM 523 CA ASP A 38 15.845 13.303 -20.647 1.00 71.12 C ATOM 524 C ASP A 38 16.679 13.335 -21.925 1.00 34.33 C ATOM 525 O ASP A 38 16.230 12.890 -22.981 1.00 4.22 O ATOM 526 CB ASP A 38 14.851 14.465 -20.643 1.00 12.02 C ATOM 527 CG ASP A 38 13.444 14.024 -21.000 1.00 53.31 C ATOM 528 OD1 ASP A 38 13.289 12.901 -21.523 1.00 22.14 O ATOM 529 OD2 ASP A 38 12.499 14.803 -20.755 1.00 4.14 O1- ATOM 0 H ASP A 38 16.609 14.223 -18.925 1.00 52.22 H new ATOM 0 HA ASP A 38 15.294 12.363 -20.618 1.00 71.12 H new ATOM 0 HB2 ASP A 38 14.844 14.930 -19.657 1.00 12.02 H new ATOM 0 HB3 ASP A 38 15.181 15.225 -21.351 1.00 12.02 H new ATOM 534 N GLU A 39 17.893 13.866 -21.819 1.00 51.44 N ATOM 535 CA GLU A 39 18.788 13.957 -22.967 1.00 3.33 C ATOM 536 C GLU A 39 20.033 13.100 -22.756 1.00 41.44 C ATOM 537 O GLU A 39 21.141 13.502 -23.108 1.00 1.31 O ATOM 538 CB GLU A 39 19.193 15.413 -23.212 1.00 23.52 C ATOM 539 CG GLU A 39 18.036 16.392 -23.103 1.00 14.14 C ATOM 540 CD GLU A 39 16.780 15.891 -23.789 1.00 40.24 C ATOM 541 OE1 GLU A 39 16.906 15.152 -24.789 1.00 43.40 O ATOM 542 OE2 GLU A 39 15.673 16.237 -23.328 1.00 32.13 O1- ATOM 0 H GLU A 39 18.279 14.239 -20.952 1.00 51.44 H new ATOM 0 HA GLU A 39 18.255 13.583 -23.841 1.00 3.33 H new ATOM 0 HB2 GLU A 39 19.964 15.693 -22.494 1.00 23.52 H new ATOM 0 HB3 GLU A 39 19.636 15.496 -24.204 1.00 23.52 H new ATOM 0 HG2 GLU A 39 17.821 16.578 -22.051 1.00 14.14 H new ATOM 0 HG3 GLU A 39 18.329 17.346 -23.542 1.00 14.14 H new ATOM 549 N GLN A 40 19.840 11.919 -22.178 1.00 53.44 N ATOM 550 CA GLN A 40 20.947 11.006 -21.920 1.00 33.23 C ATOM 551 C GLN A 40 20.737 9.678 -22.640 1.00 11.12 C ATOM 552 O GLN A 40 20.550 8.641 -22.006 1.00 64.33 O ATOM 553 CB GLN A 40 21.097 10.767 -20.416 1.00 42.23 C ATOM 554 CG GLN A 40 21.938 11.821 -19.713 1.00 63.30 C ATOM 555 CD GLN A 40 22.510 11.328 -18.398 1.00 1.02 C ATOM 556 OE1 GLN A 40 22.946 10.182 -18.288 1.00 3.03 O ATOM 557 NE2 GLN A 40 22.511 12.195 -17.392 1.00 72.51 N ATOM 0 H GLN A 40 18.928 11.572 -21.880 1.00 53.44 H new ATOM 0 HA GLN A 40 21.860 11.464 -22.301 1.00 33.23 H new ATOM 0 HB2 GLN A 40 20.107 10.741 -19.960 1.00 42.23 H new ATOM 0 HB3 GLN A 40 21.548 9.788 -20.255 1.00 42.23 H new ATOM 0 HG2 GLN A 40 22.754 12.126 -20.368 1.00 63.30 H new ATOM 0 HG3 GLN A 40 21.328 12.706 -19.531 1.00 63.30 H new ATOM 0 HE21 GLN A 40 22.139 13.135 -17.529 1.00 72.51 H new ATOM 0 HE22 GLN A 40 22.883 11.921 -16.483 1.00 72.51 H new ATOM 566 N GLY A 41 20.769 9.719 -23.969 1.00 4.25 N ATOM 567 CA GLY A 41 20.581 8.513 -24.752 1.00 30.41 C ATOM 568 C GLY A 41 19.412 8.622 -25.712 1.00 3.12 C ATOM 569 O GLY A 41 19.263 7.799 -26.616 1.00 3.33 O ATOM 0 H GLY A 41 20.922 10.566 -24.516 1.00 4.25 H new ATOM 0 HA2 GLY A 41 21.491 8.303 -25.314 1.00 30.41 H new ATOM 0 HA3 GLY A 41 20.419 7.669 -24.081 1.00 30.41 H new ATOM 573 N CYS A 42 18.581 9.639 -25.516 1.00 31.43 N ATOM 574 CA CYS A 42 17.418 9.853 -26.370 1.00 63.12 C ATOM 575 C CYS A 42 17.706 10.918 -27.424 1.00 62.11 C ATOM 576 O CYS A 42 18.589 10.719 -28.256 1.00 3.34 O ATOM 577 CB CYS A 42 16.210 10.266 -25.527 1.00 2.14 C ATOM 578 SG CYS A 42 14.720 9.259 -25.821 1.00 23.13 S ATOM 0 H CYS A 42 18.691 10.329 -24.773 1.00 31.43 H new ATOM 0 HA CYS A 42 17.194 8.915 -26.879 1.00 63.12 H new ATOM 0 HB2 CYS A 42 16.477 10.201 -24.472 1.00 2.14 H new ATOM 0 HB3 CYS A 42 15.976 11.311 -25.733 1.00 2.14 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.491 17.516 -21.612 1.00 23.54 CA