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 Set 1.1: A 37 SER OG : rot -151:sc= 0.535 USER MOD Set 1.2: A 40 GLN : amide:sc= -1.27 X(o=-0.74,f=-1.2) USER MOD Set 2.1: A 16 ASN : amide:sc= -0.992 K(o=-4.4,f=-3.5) USER MOD Set 2.2: A 35 ASN : amide:sc= -3.4 K(o=-4.4,f=-12!) 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=-0.047) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 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 18 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.555 K(o=-0.55,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= -1.75 K(o=-1.8,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.207 15.395 2.000 1.00 2.12 N ATOM 2 CA GLY A 1 13.764 14.021 1.852 1.00 15.43 C ATOM 3 C GLY A 1 12.682 13.872 0.800 1.00 0.23 C ATOM 4 O GLY A 1 12.924 14.099 -0.385 1.00 73.25 O ATOM 0 H1 GLY A 1 14.946 15.445 2.730 1.00 2.12 H new ATOM 0 H2 GLY A 1 14.590 15.736 1.095 1.00 2.12 H new ATOM 0 H3 GLY A 1 13.402 15.991 2.281 1.00 2.12 H new ATOM 0 HA2 GLY A 1 14.615 13.395 1.585 1.00 15.43 H new ATOM 0 HA3 GLY A 1 13.389 13.658 2.809 1.00 15.43 H new ATOM 8 N SER A 2 11.486 13.487 1.234 1.00 54.53 N ATOM 9 CA SER A 2 10.365 13.302 0.320 1.00 14.21 C ATOM 10 C SER A 2 10.670 12.210 -0.700 1.00 53.41 C ATOM 11 O SER A 2 11.114 12.492 -1.813 1.00 24.04 O ATOM 12 CB SER A 2 10.045 14.614 -0.401 1.00 24.13 C ATOM 13 OG SER A 2 8.796 14.538 -1.067 1.00 41.54 O ATOM 0 H SER A 2 11.269 13.297 2.212 1.00 54.53 H new ATOM 0 HA SER A 2 9.498 12.996 0.905 1.00 14.21 H new ATOM 0 HB2 SER A 2 10.028 15.433 0.318 1.00 24.13 H new ATOM 0 HB3 SER A 2 10.832 14.838 -1.121 1.00 24.13 H new ATOM 0 HG SER A 2 8.614 15.389 -1.518 1.00 41.54 H new ATOM 19 N GLN A 3 10.428 10.963 -0.312 1.00 64.51 N ATOM 20 CA GLN A 3 10.677 9.827 -1.191 1.00 73.31 C ATOM 21 C GLN A 3 9.428 9.472 -1.990 1.00 73.13 C ATOM 22 O GLN A 3 9.514 9.080 -3.155 1.00 14.12 O ATOM 23 CB GLN A 3 11.138 8.616 -0.378 1.00 34.23 C ATOM 24 CG GLN A 3 10.074 8.077 0.565 1.00 73.40 C ATOM 25 CD GLN A 3 10.649 7.178 1.642 1.00 52.52 C ATOM 26 OE1 GLN A 3 11.524 6.354 1.376 1.00 3.31 O ATOM 27 NE2 GLN A 3 10.160 7.334 2.866 1.00 24.44 N ATOM 0 H GLN A 3 10.060 10.713 0.606 1.00 64.51 H new ATOM 0 HA GLN A 3 11.465 10.108 -1.890 1.00 73.31 H new ATOM 0 HB2 GLN A 3 11.441 7.823 -1.062 1.00 34.23 H new ATOM 0 HB3 GLN A 3 12.019 8.891 0.201 1.00 34.23 H new ATOM 0 HG2 GLN A 3 9.553 8.912 1.034 1.00 73.40 H new ATOM 0 HG3 GLN A 3 9.333 7.521 -0.009 1.00 73.40 H new ATOM 0 HE21 GLN A 3 9.435 8.030 3.041 1.00 24.44 H new ATOM 0 HE22 GLN A 3 10.509 6.758 3.632 1.00 24.44 H new ATOM 36 N ASP A 4 8.267 9.613 -1.358 1.00 43.23 N ATOM 37 CA ASP A 4 6.999 9.308 -2.011 1.00 13.51 C ATOM 38 C ASP A 4 6.753 10.249 -3.186 1.00 52.42 C ATOM 39 O ASP A 4 6.291 11.376 -3.006 1.00 55.12 O ATOM 40 CB ASP A 4 5.848 9.411 -1.009 1.00 24.31 C ATOM 41 CG ASP A 4 4.492 9.429 -1.686 1.00 33.34 C ATOM 42 OD1 ASP A 4 4.030 8.352 -2.116 1.00 54.23 O1- ATOM 43 OD2 ASP A 4 3.893 10.521 -1.785 1.00 32.22 O ATOM 0 H ASP A 4 8.178 9.936 -0.395 1.00 43.23 H new ATOM 0 HA ASP A 4 7.050 8.288 -2.391 1.00 13.51 H new ATOM 0 HB2 ASP A 4 5.895 8.569 -0.318 1.00 24.31 H new ATOM 0 HB3 ASP A 4 5.967 10.317 -0.415 1.00 24.31 H new ATOM 48 N VAL A 5 7.066 9.780 -4.390 1.00 23.41 N ATOM 49 CA VAL A 5 6.879 10.579 -5.594 1.00 74.00 C ATOM 50 C VAL A 5 5.800 9.980 -6.490 1.00 60.41 C ATOM 51 O VAL A 5 5.686 8.759 -6.612 1.00 13.41 O ATOM 52 CB VAL A 5 8.188 10.700 -6.397 1.00 30.42 C ATOM 53 CG1 VAL A 5 7.981 11.568 -7.629 1.00 3.13 C ATOM 54 CG2 VAL A 5 9.299 11.259 -5.521 1.00 65.12 C ATOM 0 H VAL A 5 7.450 8.850 -4.557 1.00 23.41 H new ATOM 0 HA VAL A 5 6.568 11.572 -5.269 1.00 74.00 H new ATOM 0 HB VAL A 5 8.484 9.705 -6.730 1.00 30.42 H new ATOM 0 HG11 VAL A 5 8.917 11.642 -8.183 1.00 3.13 H new ATOM 0 HG12 VAL A 5 7.217 11.121 -8.265 1.00 3.13 H new ATOM 0 HG13 VAL A 5 7.661 12.564 -7.323 1.00 3.13 H new ATOM 0 HG21 VAL A 5 10.217 11.338 -6.104 1.00 65.12 H new ATOM 0 HG22 VAL A 5 9.014 12.246 -5.157 1.00 65.12 H new ATOM 0 HG23 VAL A 5 9.464 10.594 -4.673 1.00 65.12 H new ATOM 64 N THR A 6 5.009 10.846 -7.115 1.00 33.45 N ATOM 65 CA THR A 6 3.939 10.402 -7.999 1.00 32.13 C ATOM 66 C THR A 6 3.817 11.313 -9.215 1.00 74.34 C ATOM 67 O THR A 6 4.100 12.509 -9.139 1.00 43.00 O ATOM 68 CB THR A 6 2.584 10.362 -7.265 1.00 65.43 C ATOM 69 OG1 THR A 6 2.712 10.956 -5.969 1.00 61.31 O ATOM 70 CG2 THR A 6 2.088 8.930 -7.126 1.00 11.02 C ATOM 0 H THR A 6 5.089 11.859 -7.025 1.00 33.45 H new ATOM 0 HA THR A 6 4.197 9.395 -8.327 1.00 32.13 H new ATOM 0 HB THR A 6 1.859 10.926 -7.852 1.00 65.43 H new ATOM 0 HG1 THR A 6 1.847 10.928 -5.510 1.00 61.31 H new ATOM 0 HG21 THR A 6 1.131 8.926 -6.605 1.00 11.02 H new ATOM 0 HG22 THR A 6 1.965 8.490 -8.116 1.00 11.02 H new ATOM 0 HG23 THR A 6 2.813 8.347 -6.558 1.00 11.02 H new ATOM 78 N CYS A 7 3.392 10.741 -10.337 1.00 42.03 N ATOM 79 CA CYS A 7 3.233 11.502 -11.571 1.00 61.33 C ATOM 80 C CYS A 7 1.872 11.228 -12.206 1.00 41.21 C ATOM 81 O CYS A 7 1.006 10.603 -11.596 1.00 34.53 O ATOM 82 CB CYS A 7 4.348 11.152 -12.558 1.00 5.22 C ATOM 83 SG CYS A 7 6.010 11.102 -11.815 1.00 10.10 S ATOM 0 H CYS A 7 3.152 9.753 -10.417 1.00 42.03 H new ATOM 0 HA CYS A 7 3.294 12.562 -11.326 1.00 61.33 H new ATOM 0 HB2 CYS A 7 4.132 10.181 -13.004 1.00 5.22 H new ATOM 0 HB3 CYS A 7 4.345 11.883 -13.367 1.00 5.22 H new ATOM 88 N SER A 8 1.694 11.701 -13.436 1.00 4.11 N ATOM 89 CA SER A 8 0.438 11.510 -14.152 1.00 51.41 C ATOM 90 C SER A 8 0.576 10.420 -15.211 1.00 42.32 C ATOM 91 O SER A 8 1.587 9.718 -15.267 1.00 72.31 O ATOM 92 CB SER A 8 -0.002 12.821 -14.809 1.00 10.25 C ATOM 93 OG SER A 8 -1.173 13.330 -14.193 1.00 73.13 O ATOM 0 H SER A 8 2.402 12.218 -13.956 1.00 4.11 H new ATOM 0 HA SER A 8 -0.319 11.199 -13.432 1.00 51.41 H new ATOM 0 HB2 SER A 8 0.800 13.555 -14.736 1.00 10.25 H new ATOM 0 HB3 SER A 8 -0.188 12.656 -15.870 1.00 10.25 H new ATOM 0 HG SER A 8 -1.434 14.168 -14.628 1.00 73.13 H new ATOM 99 N LEU A 9 -0.445 10.285 -16.048 1.00 42.14 N ATOM 100 CA LEU A 9 -0.439 9.281 -17.106 1.00 72.44 C ATOM 101 C LEU A 9 0.389 9.750 -18.298 1.00 61.31 C ATOM 102 O LEU A 9 0.976 8.942 -19.016 1.00 24.43 O ATOM 103 CB LEU A 9 -1.870 8.974 -17.554 1.00 41.41 C ATOM 104 CG LEU A 9 -2.717 10.179 -17.964 1.00 75.44 C ATOM 105 CD1 LEU A 9 -2.423 10.573 -19.403 1.00 34.24 C ATOM 106 CD2 LEU A 9 -4.198 9.876 -17.784 1.00 44.15 C ATOM 0 H LEU A 9 -1.288 10.858 -16.015 1.00 42.14 H new ATOM 0 HA LEU A 9 0.013 8.373 -16.708 1.00 72.44 H new ATOM 0 HB2 LEU A 9 -1.826 8.283 -18.396 1.00 41.41 H new ATOM 0 HB3 LEU A 9 -2.380 8.456 -16.742 1.00 41.41 H new ATOM 0 HG LEU A 9 -2.457 11.018 -17.319 1.00 75.44 H new ATOM 0 HD11 LEU A 9 -3.035 11.432 -19.677 1.00 34.24 H new ATOM 0 HD12 LEU A 9 -1.369 10.832 -19.501 1.00 34.24 H new ATOM 0 HD13 LEU A 9 -2.654 9.737 -20.064 1.00 34.24 H new ATOM 0 HD21 LEU A 9 -4.786 10.745 -18.081 1.00 44.15 H new ATOM 0 HD22 LEU A 9 -4.473 9.023 -18.404 1.00 44.15 H new ATOM 0 HD23 LEU A 9 -4.397 9.643 -16.738 1.00 44.15 H new ATOM 118 N GLY A 10 0.432 11.063 -18.502 1.00 43.40 N ATOM 119 CA GLY A 10 1.193 11.618 -19.607 1.00 63.31 C ATOM 120 C GLY A 10 2.454 12.322 -19.147 1.00 2.23 C ATOM 121 O GLY A 10 2.923 13.258 -19.795 1.00 63.11 O ATOM 0 H GLY A 10 -0.046 11.752 -17.922 1.00 43.40 H new ATOM 0 HA2 GLY A 10 1.459 10.819 -20.299 1.00 63.31 H new ATOM 0 HA3 GLY A 10 0.568 12.321 -20.157 1.00 63.31 H new ATOM 125 N TYR A 11 3.005 11.873 -18.024 1.00 22.40 N ATOM 126 CA TYR A 11 4.217 12.468 -17.475 1.00 15.23 C ATOM 127 C TYR A 11 5.195 11.390 -17.018 1.00 70.23 C ATOM 128 O TYR A 11 4.805 10.254 -16.751 1.00 32.13 O ATOM 129 CB TYR A 11 3.872 13.389 -16.304 1.00 1.32 C ATOM 130 CG TYR A 11 2.995 14.559 -16.691 1.00 1.24 C ATOM 131 CD1 TYR A 11 1.659 14.371 -17.023 1.00 63.00 C ATOM 132 CD2 TYR A 11 3.503 15.852 -16.724 1.00 24.04 C ATOM 133 CE1 TYR A 11 0.855 15.436 -17.378 1.00 23.12 C ATOM 134 CE2 TYR A 11 2.705 16.924 -17.075 1.00 71.11 C ATOM 135 CZ TYR A 11 1.382 16.711 -17.402 1.00 62.21 C ATOM 136 OH TYR A 11 0.584 17.775 -17.754 1.00 32.03 O ATOM 0 H TYR A 11 2.631 11.098 -17.476 1.00 22.40 H new ATOM 0 HA TYR A 11 4.692 13.054 -18.262 1.00 15.23 H new ATOM 0 HB2 TYR A 11 3.368 12.808 -15.532 1.00 1.32 H new ATOM 0 HB3 TYR A 11 4.796 13.767 -15.866 1.00 1.32 H new ATOM 0 HD1 TYR A 11 1.242 13.375 -17.003 1.00 63.00 H new ATOM 0 HD2 TYR A 11 4.539 16.022 -16.471 1.00 24.04 H new ATOM 0 HE1 TYR A 11 -0.181 15.272 -17.636 1.00 23.12 H new ATOM 0 HE2 TYR A 11 3.115 17.923 -17.093 1.00 71.11 H new ATOM 0 HH TYR A 11 1.108 18.602 -17.720 1.00 32.03 H new ATOM 146 N PHE A 12 6.469 11.755 -16.932 1.00 4.45 N ATOM 147 CA PHE A 12 7.506 10.822 -16.508 1.00 23.50 C ATOM 148 C PHE A 12 8.594 11.539 -15.714 1.00 63.42 C ATOM 149 O PHE A 12 8.855 12.727 -15.904 1.00 3.20 O ATOM 150 CB PHE A 12 8.122 10.123 -17.722 1.00 34.20 C ATOM 151 CG PHE A 12 8.892 11.049 -18.618 1.00 52.54 C ATOM 152 CD1 PHE A 12 8.235 11.975 -19.413 1.00 33.35 C ATOM 153 CD2 PHE A 12 10.276 10.996 -18.666 1.00 65.24 C ATOM 154 CE1 PHE A 12 8.942 12.828 -20.238 1.00 60.10 C ATOM 155 CE2 PHE A 12 10.990 11.846 -19.490 1.00 1.03 C ATOM 156 CZ PHE A 12 10.321 12.764 -20.276 1.00 55.25 C ATOM 0 H PHE A 12 6.809 12.692 -17.151 1.00 4.45 H new ATOM 0 HA PHE A 12 7.043 10.075 -15.863 1.00 23.50 H new ATOM 0 HB2 PHE A 12 8.785 9.329 -17.377 1.00 34.20 H new ATOM 0 HB3 PHE A 12 7.329 9.648 -18.299 1.00 34.20 H new ATOM 0 HD1 PHE A 12 7.157 12.030 -19.387 1.00 33.35 H new ATOM 0 HD2 PHE A 12 10.804 10.281 -18.052 1.00 65.24 H new ATOM 0 HE1 PHE A 12 8.417 13.544 -20.853 1.00 60.10 H new ATOM 0 HE2 PHE A 12 12.068 11.792 -19.519 1.00 1.03 H new ATOM 0 HZ PHE A 12 10.876 13.431 -20.919 1.00 55.25 H new ATOM 166 N PRO A 13 9.243 10.801 -14.802 1.00 43.31 N ATOM 167 CA PRO A 13 10.314 11.345 -13.960 1.00 0.10 C ATOM 168 C PRO A 13 11.578 11.652 -14.756 1.00 75.10 C ATOM 169 O PRO A 13 11.685 11.299 -15.931 1.00 1.42 O ATOM 170 CB PRO A 13 10.576 10.224 -12.951 1.00 73.05 C ATOM 171 CG PRO A 13 10.139 8.980 -13.645 1.00 5.41 C ATOM 172 CD PRO A 13 8.984 9.378 -14.522 1.00 5.54 C ATOM 0 HA PRO A 13 10.030 12.292 -13.501 1.00 0.10 H new ATOM 0 HB2 PRO A 13 11.630 10.176 -12.678 1.00 73.05 H new ATOM 0 HB3 PRO A 13 10.015 10.381 -12.030 1.00 73.05 H new ATOM 0 HG2 PRO A 13 10.951 8.558 -14.237 1.00 5.41 H new ATOM 0 HG3 PRO A 13 9.839 8.217 -12.926 1.00 5.41 H new ATOM 0 HD2 PRO A 13 8.953 8.787 -15.438 1.00 5.54 H new ATOM 0 HD3 PRO A 13 8.028 9.235 -14.018 1.00 5.54 H new ATOM 180 N CYS A 14 12.534 12.311 -14.110 1.00 21.44 N ATOM 181 CA CYS A 14 13.791 12.666 -14.756 1.00 0.04 C ATOM 182 C CYS A 14 14.921 11.757 -14.282 1.00 52.34 C ATOM 183 O CYS A 14 15.364 10.868 -15.010 1.00 13.31 O ATOM 184 CB CYS A 14 14.141 14.127 -14.469 1.00 45.43 C ATOM 185 SG CYS A 14 13.261 15.324 -15.523 1.00 1.12 S ATOM 0 H CYS A 14 12.461 12.610 -13.138 1.00 21.44 H new ATOM 0 HA CYS A 14 13.669 12.534 -15.831 1.00 0.04 H new ATOM 0 HB2 CYS A 14 13.916 14.345 -13.425 1.00 45.43 H new ATOM 0 HB3 CYS A 14 15.214 14.265 -14.600 1.00 45.43 H new ATOM 190 N GLY A 15 15.385 11.987 -13.058 1.00 23.50 N ATOM 191 CA GLY A 15 16.459 11.181 -12.507 1.00 73.03 C ATOM 192 C GLY A 15 16.384 11.066 -10.999 1.00 34.45 C ATOM 193 O GLY A 15 15.551 10.332 -10.467 1.00 21.40 O ATOM 0 H GLY A 15 15.036 12.718 -12.437 1.00 23.50 H new ATOM 0 HA2 GLY A 15 16.423 10.184 -12.946 1.00 73.03 H new ATOM 0 HA3 GLY A 15 17.417 11.618 -12.787 1.00 73.03 H new ATOM 197 N ASN A 16 17.255 11.791 -10.306 1.00 25.42 N ATOM 198 CA ASN A 16 17.285 11.764 -8.848 1.00 63.12 C ATOM 199 C ASN A 16 16.028 12.404 -8.267 1.00 31.42 C ATOM 200 O ASN A 16 15.254 11.750 -7.566 1.00 54.43 O ATOM 201 CB ASN A 16 18.527 12.490 -8.329 1.00 71.21 C ATOM 202 CG ASN A 16 19.763 12.182 -9.152 1.00 41.00 C ATOM 203 OD1 ASN A 16 20.469 11.207 -8.892 1.00 1.23 O ATOM 204 ND2 ASN A 16 20.031 13.015 -10.150 1.00 71.25 N ATOM 0 H ASN A 16 17.950 12.405 -10.730 1.00 25.42 H new ATOM 0 HA ASN A 16 17.322 10.722 -8.529 1.00 63.12 H new ATOM 0 HB2 ASN A 16 18.346 13.565 -8.338 1.00 71.21 H new ATOM 0 HB3 ASN A 16 18.704 12.205 -7.292 1.00 71.21 H new ATOM 0 HD21 ASN A 16 20.850 12.860 -10.738 1.00 71.25 H new ATOM 0 HD22 ASN A 16 19.418 13.810 -10.329 1.00 71.25 H new ATOM 211 N ILE A 17 15.831 13.685 -8.562 1.00 64.53 N ATOM 212 CA ILE A 17 14.669 14.412 -8.071 1.00 34.04 C ATOM 213 C ILE A 17 13.373 13.732 -8.501 1.00 1.10 C ATOM 214 O ILE A 17 12.328 13.906 -7.873 1.00 10.35 O ATOM 215 CB ILE A 17 14.662 15.868 -8.573 1.00 14.14 C ATOM 216 CG1 ILE A 17 15.912 16.603 -8.086 1.00 71.03 C ATOM 217 CG2 ILE A 17 13.403 16.584 -8.104 1.00 42.13 C ATOM 218 CD1 ILE A 17 17.030 16.634 -9.106 1.00 24.32 C ATOM 0 H ILE A 17 16.463 14.240 -9.139 1.00 64.53 H new ATOM 0 HA ILE A 17 14.734 14.412 -6.983 1.00 34.04 H new ATOM 0 HB ILE A 17 14.668 15.862 -9.663 1.00 14.14 H new ATOM 0 HG12 ILE A 17 15.643 17.626 -7.822 1.00 71.03 H new ATOM 0 HG13 ILE A 17 16.274 16.124 -7.176 1.00 71.03 H new ATOM 0 HG21 ILE A 17 13.413 17.612 -8.467 1.00 42.13 H new ATOM 0 HG22 ILE A 17 12.525 16.070 -8.495 1.00 42.13 H new ATOM 0 HG23 ILE A 17 13.369 16.584 -7.015 1.00 42.13 H new ATOM 0 HD11 ILE A 17 17.884 17.171 -8.693 1.00 24.32 H new ATOM 0 HD12 ILE A 17 17.326 15.614 -9.352 1.00 24.32 H new ATOM 0 HD13 ILE A 17 16.685 17.139 -10.008 1.00 24.32 H new ATOM 230 N THR A 18 13.448 12.954 -9.576 1.00 52.14 N ATOM 231 CA THR A 18 12.282 12.247 -10.091 1.00 33.40 C ATOM 232 C THR A 18 11.202 13.223 -10.544 1.00 70.22 C ATOM 233 O THR A 18 10.022 12.877 -10.601 1.00 24.30 O ATOM 234 CB THR A 18 11.689 11.297 -9.033 1.00 75.31 C ATOM 235 OG1 THR A 18 12.699 10.921 -8.091 1.00 2.20 O ATOM 236 CG2 THR A 18 11.109 10.052 -9.687 1.00 13.24 C ATOM 0 H THR A 18 14.305 12.797 -10.107 1.00 52.14 H new ATOM 0 HA THR A 18 12.620 11.662 -10.946 1.00 33.40 H new ATOM 0 HB THR A 18 10.887 11.822 -8.514 1.00 75.31 H new ATOM 0 HG1 THR A 18 12.313 10.319 -7.421 1.00 2.20 H new ATOM 0 HG21 THR A 18 10.696 9.397 -8.920 1.00 13.24 H new ATOM 0 HG22 THR A 18 10.320 10.340 -10.381 1.00 13.24 H new ATOM 0 HG23 THR A 18 11.895 9.526 -10.229 1.00 13.24 H new ATOM 244 N LYS A 19 11.613 14.444 -10.867 1.00 63.00 N ATOM 245 CA LYS A 19 10.682 15.472 -11.318 1.00 22.23 C ATOM 246 C LYS A 19 9.818 14.957 -12.464 1.00 14.02 C ATOM 247 O LYS A 19 10.322 14.640 -13.542 1.00 0.23 O ATOM 248 CB LYS A 19 11.445 16.722 -11.761 1.00 70.31 C ATOM 249 CG LYS A 19 10.596 17.982 -11.768 1.00 63.01 C ATOM 250 CD LYS A 19 11.352 19.160 -12.359 1.00 62.12 C ATOM 251 CE LYS A 19 10.890 19.465 -13.776 1.00 63.31 C ATOM 252 NZ LYS A 19 10.234 20.797 -13.870 1.00 11.03 N1+ ATOM 0 H LYS A 19 12.586 14.747 -10.825 1.00 63.00 H new ATOM 0 HA LYS A 19 10.031 15.730 -10.483 1.00 22.23 H new ATOM 0 HB2 LYS A 19 12.297 16.872 -11.098 1.00 70.31 H new ATOM 0 HB3 LYS A 19 11.845 16.558 -12.762 1.00 70.31 H new ATOM 0 HG2 LYS A 19 9.687 17.806 -12.343 1.00 63.01 H new ATOM 0 HG3 LYS A 19 10.288 18.220 -10.750 1.00 63.01 H new ATOM 0 HD2 LYS A 19 11.207 20.039 -11.731 1.00 62.12 H new ATOM 0 HD3 LYS A 19 12.420 18.943 -12.362 1.00 62.12 H new ATOM 0 HE2 LYS A 19 11.745 19.433 -14.452 1.00 63.31 H new ATOM 0 HE3 LYS A 19 10.194 18.693 -14.105 1.00 63.31 H new ATOM 0 HZ1 LYS A 19 9.934 20.968 -14.851 1.00 11.03 H new ATOM 0 HZ2 LYS A 19 9.403 20.820 -13.245 1.00 11.03 H new ATOM 0 HZ3 LYS A 19 10.906 21.536 -13.580 1.00 11.03 H new ATOM 266 N CYS A 20 8.513 14.877 -12.226 1.00 15.34 N ATOM 267 CA CYS A 20 7.577 14.402 -13.238 1.00 42.02 C ATOM 268 C CYS A 20 7.322 15.478 -14.290 1.00 23.42 C ATOM 269 O CYS A 20 6.759 16.531 -13.991 1.00 10.21 O ATOM 270 CB CYS A 20 6.257 13.986 -12.588 1.00 1.23 C ATOM 271 SG CYS A 20 6.453 12.931 -11.115 1.00 53.21 S ATOM 0 H CYS A 20 8.079 15.135 -11.340 1.00 15.34 H new ATOM 0 HA CYS A 20 8.020 13.536 -13.729 1.00 42.02 H new ATOM 0 HB2 CYS A 20 5.704 14.883 -12.309 1.00 1.23 H new ATOM 0 HB3 CYS A 20 5.653 13.455 -13.324 1.00 1.23 H new ATOM 276 N ILE A 21 7.740 15.204 -15.522 1.00 31.01 N ATOM 277 CA ILE A 21 7.555 16.148 -16.618 1.00 30.14 C ATOM 278 C ILE A 21 6.652 15.563 -17.698 1.00 55.22 C ATOM 279 O ILE A 21 6.490 14.349 -17.818 1.00 61.25 O ATOM 280 CB ILE A 21 8.901 16.547 -17.249 1.00 41.31 C ATOM 281 CG1 ILE A 21 9.800 15.320 -17.406 1.00 74.44 C ATOM 282 CG2 ILE A 21 9.588 17.609 -16.403 1.00 45.44 C ATOM 283 CD1 ILE A 21 10.760 15.419 -18.571 1.00 74.40 C ATOM 0 H ILE A 21 8.208 14.337 -15.786 1.00 31.01 H new ATOM 0 HA ILE A 21 7.084 17.036 -16.196 1.00 30.14 H new ATOM 0 HB ILE A 21 8.712 16.964 -18.238 1.00 41.31 H new ATOM 0 HG12 ILE A 21 10.369 15.177 -16.488 1.00 74.44 H new ATOM 0 HG13 ILE A 21 9.175 14.436 -17.535 1.00 74.44 H new ATOM 0 HG21 ILE A 21 10.539 17.881 -16.862 1.00 45.44 H new ATOM 0 HG22 ILE A 21 8.951 18.491 -16.338 1.00 45.44 H new ATOM 0 HG23 ILE A 21 9.767 17.217 -15.402 1.00 45.44 H new ATOM 0 HD11 ILE A 21 11.366 14.514 -18.621 1.00 74.40 H new ATOM 0 HD12 ILE A 21 10.197 15.531 -19.498 1.00 74.40 H new ATOM 0 HD13 ILE A 21 11.410 16.283 -18.435 1.00 74.40 H new ATOM 295 N PRO A 22 6.050 16.449 -18.508 1.00 65.51 N ATOM 296 CA PRO A 22 5.155 16.044 -19.596 1.00 41.13 C ATOM 297 C PRO A 22 5.901 15.360 -20.737 1.00 2.34 C ATOM 298 O PRO A 22 6.971 15.810 -21.147 1.00 32.32 O ATOM 299 CB PRO A 22 4.551 17.368 -20.070 1.00 2.23 C ATOM 300 CG PRO A 22 5.559 18.399 -19.694 1.00 34.04 C ATOM 301 CD PRO A 22 6.197 17.911 -18.422 1.00 75.52 C ATOM 0 HA PRO A 22 4.414 15.316 -19.265 1.00 41.13 H new ATOM 0 HB2 PRO A 22 4.375 17.360 -21.146 1.00 2.23 H new ATOM 0 HB3 PRO A 22 3.591 17.559 -19.591 1.00 2.23 H new ATOM 0 HG2 PRO A 22 6.303 18.523 -20.481 1.00 34.04 H new ATOM 0 HG3 PRO A 22 5.087 19.370 -19.546 1.00 34.04 H new ATOM 0 HD2 PRO A 22 7.244 18.207 -18.358 1.00 75.52 H new ATOM 0 HD3 PRO A 22 5.698 18.314 -17.541 1.00 75.52 H new ATOM 309 N GLN A 23 5.329 14.273 -21.244 1.00 42.55 N ATOM 310 CA GLN A 23 5.942 13.529 -22.338 1.00 52.04 C ATOM 311 C GLN A 23 6.340 14.462 -23.477 1.00 15.01 C ATOM 312 O GLN A 23 7.257 14.167 -24.244 1.00 4.24 O ATOM 313 CB GLN A 23 4.982 12.456 -22.855 1.00 34.25 C ATOM 314 CG GLN A 23 5.391 11.041 -22.481 1.00 11.35 C ATOM 315 CD GLN A 23 4.607 10.498 -21.302 1.00 53.32 C ATOM 316 OE1 GLN A 23 3.399 10.276 -21.395 1.00 61.51 O ATOM 317 NE2 GLN A 23 5.291 10.281 -20.185 1.00 35.22 N ATOM 0 H GLN A 23 4.443 13.888 -20.915 1.00 42.55 H new ATOM 0 HA GLN A 23 6.842 13.048 -21.955 1.00 52.04 H new ATOM 0 HB2 GLN A 23 3.985 12.653 -22.461 1.00 34.25 H new ATOM 0 HB3 GLN A 23 4.917 12.531 -23.940 1.00 34.25 H new ATOM 0 HG2 GLN A 23 5.247 10.386 -23.340 1.00 11.35 H new ATOM 0 HG3 GLN A 23 6.455 11.025 -22.243 1.00 11.35 H new ATOM 0 HE21 GLN A 23 6.291 10.479 -20.153 1.00 35.22 H new ATOM 0 HE22 GLN A 23 4.816 9.916 -19.359 1.00 35.22 H new ATOM 326 N PHE A 24 5.644 15.590 -23.581 1.00 62.50 N ATOM 327 CA PHE A 24 5.924 16.566 -24.627 1.00 43.43 C ATOM 328 C PHE A 24 7.403 16.939 -24.642 1.00 63.13 C ATOM 329 O PHE A 24 7.948 17.324 -25.677 1.00 60.43 O ATOM 330 CB PHE A 24 5.073 17.821 -24.424 1.00 70.53 C ATOM 331 CG PHE A 24 4.224 18.169 -25.614 1.00 12.55 C ATOM 332 CD1 PHE A 24 4.742 18.922 -26.655 1.00 2.33 C ATOM 333 CD2 PHE A 24 2.907 17.744 -25.690 1.00 65.25 C ATOM 334 CE1 PHE A 24 3.965 19.244 -27.751 1.00 32.35 C ATOM 335 CE2 PHE A 24 2.126 18.061 -26.785 1.00 15.14 C ATOM 336 CZ PHE A 24 2.654 18.814 -27.815 1.00 55.24 C ATOM 0 H PHE A 24 4.883 15.850 -22.954 1.00 62.50 H new ATOM 0 HA PHE A 24 5.671 16.115 -25.586 1.00 43.43 H new ATOM 0 HB2 PHE A 24 4.428 17.677 -23.557 1.00 70.53 H new ATOM 0 HB3 PHE A 24 5.728 18.662 -24.197 1.00 70.53 H new ATOM 0 HD1 PHE A 24 5.766 19.262 -26.609 1.00 2.33 H new ATOM 0 HD2 PHE A 24 2.487 17.159 -24.885 1.00 65.25 H new ATOM 0 HE1 PHE A 24 4.382 19.831 -28.556 1.00 32.35 H new ATOM 0 HE2 PHE A 24 1.103 17.720 -26.835 1.00 15.14 H new ATOM 0 HZ PHE A 24 2.043 19.066 -28.669 1.00 55.24 H new ATOM 346 N TRP A 25 8.048 16.822 -23.486 1.00 40.22 N ATOM 347 CA TRP A 25 9.464 17.148 -23.365 1.00 60.13 C ATOM 348 C TRP A 25 10.300 15.884 -23.192 1.00 52.31 C ATOM 349 O TRP A 25 11.172 15.819 -22.325 1.00 11.24 O ATOM 350 CB TRP A 25 9.694 18.091 -22.184 1.00 14.14 C ATOM 351 CG TRP A 25 8.692 19.204 -22.110 1.00 72.14 C ATOM 352 CD1 TRP A 25 7.947 19.706 -23.138 1.00 71.24 C ATOM 353 CD2 TRP A 25 8.329 19.955 -20.946 1.00 44.12 C ATOM 354 NE1 TRP A 25 7.143 20.723 -22.685 1.00 50.31 N ATOM 355 CE2 TRP A 25 7.358 20.894 -21.343 1.00 12.02 C ATOM 356 CE3 TRP A 25 8.728 19.923 -19.607 1.00 44.02 C ATOM 357 CZ2 TRP A 25 6.783 21.793 -20.447 1.00 55.04 C ATOM 358 CZ3 TRP A 25 8.157 20.816 -18.720 1.00 72.42 C ATOM 359 CH2 TRP A 25 7.192 21.740 -19.143 1.00 41.40 C ATOM 0 H TRP A 25 7.613 16.504 -22.620 1.00 40.22 H new ATOM 0 HA TRP A 25 9.776 17.646 -24.283 1.00 60.13 H new ATOM 0 HB2 TRP A 25 9.659 17.517 -21.258 1.00 14.14 H new ATOM 0 HB3 TRP A 25 10.695 18.517 -22.257 1.00 14.14 H new ATOM 0 HD1 TRP A 25 7.984 19.355 -24.159 1.00 71.24 H new ATOM 0 HE1 TRP A 25 6.492 21.263 -23.255 1.00 50.31 H new ATOM 0 HE3 TRP A 25 9.469 19.213 -19.271 1.00 44.02 H new ATOM 0 HZ2 TRP A 25 6.040 22.507 -20.771 1.00 55.04 H new ATOM 0 HZ3 TRP A 25 8.460 20.801 -17.683 1.00 72.42 H new ATOM 0 HH2 TRP A 25 6.763 22.424 -18.425 1.00 41.40 H new ATOM 370 N ARG A 26 10.030 14.882 -24.023 1.00 13.24 N ATOM 371 CA ARG A 26 10.757 13.620 -23.959 1.00 55.22 C ATOM 372 C ARG A 26 11.446 13.323 -25.288 1.00 32.11 C ATOM 373 O ARG A 26 10.840 13.440 -26.354 1.00 62.20 O ATOM 374 CB ARG A 26 9.806 12.477 -23.599 1.00 14.00 C ATOM 375 CG ARG A 26 10.515 11.231 -23.094 1.00 0.34 C ATOM 376 CD ARG A 26 9.539 10.254 -22.456 1.00 42.33 C ATOM 377 NE ARG A 26 10.216 9.288 -21.596 1.00 23.00 N ATOM 378 CZ ARG A 26 10.995 8.313 -22.055 1.00 35.15 C ATOM 379 NH1 ARG A 26 11.192 8.177 -23.358 1.00 54.03 N1+ ATOM 380 NH2 ARG A 26 11.576 7.473 -21.208 1.00 73.25 N ATOM 0 H ARG A 26 9.313 14.920 -24.748 1.00 13.24 H new ATOM 0 HA ARG A 26 11.519 13.707 -23.185 1.00 55.22 H new ATOM 0 HB2 ARG A 26 9.109 12.823 -22.836 1.00 14.00 H new ATOM 0 HB3 ARG A 26 9.215 12.218 -24.477 1.00 14.00 H new ATOM 0 HG2 ARG A 26 11.030 10.744 -23.922 1.00 0.34 H new ATOM 0 HG3 ARG A 26 11.276 11.514 -22.367 1.00 0.34 H new ATOM 0 HD2 ARG A 26 8.803 10.806 -21.872 1.00 42.33 H new ATOM 0 HD3 ARG A 26 8.994 9.724 -23.237 1.00 42.33 H new ATOM 0 HE ARG A 26 10.084 9.365 -20.587 1.00 23.00 H new ATOM 0 HH11 ARG A 26 10.746 8.821 -24.011 1.00 54.03 H new ATOM 0 HH12 ARG A 26 11.790 7.428 -23.708 1.00 54.03 H new ATOM 0 HH21 ARG A 26 11.425 7.575 -20.204 1.00 73.25 H new ATOM 0 HH22 ARG A 26 12.173 6.725 -21.561 1.00 73.25 H new ATOM 394 N CYS A 27 12.716 12.938 -25.216 1.00 74.51 N ATOM 395 CA CYS A 27 13.488 12.625 -26.412 1.00 24.30 C ATOM 396 C CYS A 27 13.434 13.776 -27.412 1.00 33.22 C ATOM 397 O CYS A 27 13.558 13.569 -28.620 1.00 23.44 O ATOM 398 CB CYS A 27 12.964 11.343 -27.063 1.00 33.00 C ATOM 399 SG CYS A 27 14.135 10.563 -28.220 1.00 14.42 S ATOM 0 H CYS A 27 13.232 12.835 -24.342 1.00 74.51 H new ATOM 0 HA CYS A 27 14.526 12.475 -26.114 1.00 24.30 H new ATOM 0 HB2 CYS A 27 12.713 10.627 -26.280 1.00 33.00 H new ATOM 0 HB3 CYS A 27 12.041 11.570 -27.596 1.00 33.00 H new ATOM 404 N ASP A 28 13.247 14.987 -26.901 1.00 73.21 N ATOM 405 CA ASP A 28 13.176 16.173 -27.749 1.00 64.55 C ATOM 406 C ASP A 28 14.547 16.828 -27.881 1.00 61.34 C ATOM 407 O ASP A 28 14.938 17.261 -28.964 1.00 14.20 O ATOM 408 CB ASP A 28 12.170 17.174 -27.179 1.00 40.52 C ATOM 409 CG ASP A 28 12.612 17.743 -25.845 1.00 52.45 C ATOM 410 OD1 ASP A 28 13.157 16.976 -25.024 1.00 11.30 O ATOM 411 OD2 ASP A 28 12.415 18.956 -25.624 1.00 14.34 O1- ATOM 0 H ASP A 28 13.142 15.175 -25.904 1.00 73.21 H new ATOM 0 HA ASP A 28 12.845 15.863 -28.740 1.00 64.55 H new ATOM 0 HB2 ASP A 28 12.030 17.989 -27.890 1.00 40.52 H new ATOM 0 HB3 ASP A 28 11.203 16.685 -27.060 1.00 40.52 H new ATOM 416 N GLY A 29 15.274 16.898 -26.769 1.00 74.34 N ATOM 417 CA GLY A 29 16.592 17.504 -26.783 1.00 63.13 C ATOM 418 C GLY A 29 16.663 18.759 -25.935 1.00 73.43 C ATOM 419 O GLY A 29 17.272 19.750 -26.335 1.00 3.43 O ATOM 0 H GLY A 29 14.973 16.546 -25.860 1.00 74.34 H new ATOM 0 HA2 GLY A 29 17.324 16.782 -26.420 1.00 63.13 H new ATOM 0 HA3 GLY A 29 16.866 17.747 -27.810 1.00 63.13 H new ATOM 423 N GLN A 30 16.036 18.715 -24.764 1.00 12.35 N ATOM 424 CA GLN A 30 16.028 19.860 -23.859 1.00 62.43 C ATOM 425 C GLN A 30 16.526 19.460 -22.474 1.00 51.52 C ATOM 426 O GLN A 30 16.268 18.352 -22.005 1.00 61.53 O ATOM 427 CB GLN A 30 14.620 20.448 -23.759 1.00 51.02 C ATOM 428 CG GLN A 30 14.402 21.660 -24.650 1.00 61.23 C ATOM 429 CD GLN A 30 14.015 21.281 -26.066 1.00 14.32 C ATOM 430 OE1 GLN A 30 14.800 20.678 -26.797 1.00 2.32 O ATOM 431 NE2 GLN A 30 12.797 21.635 -26.461 1.00 51.25 N ATOM 0 H GLN A 30 15.528 17.901 -24.419 1.00 12.35 H new ATOM 0 HA GLN A 30 16.701 20.617 -24.263 1.00 62.43 H new ATOM 0 HB2 GLN A 30 13.894 19.679 -24.023 1.00 51.02 H new ATOM 0 HB3 GLN A 30 14.425 20.729 -22.724 1.00 51.02 H new ATOM 0 HG2 GLN A 30 13.621 22.287 -24.219 1.00 61.23 H new ATOM 0 HG3 GLN A 30 15.313 22.257 -24.674 1.00 61.23 H new ATOM 0 HE21 GLN A 30 12.179 22.134 -25.822 1.00 51.25 H new ATOM 0 HE22 GLN A 30 12.480 21.408 -27.404 1.00 51.25 H new ATOM 440 N VAL A 31 17.241 20.373 -21.822 1.00 73.15 N ATOM 441 CA VAL A 31 17.774 20.117 -20.489 1.00 54.35 C ATOM 442 C VAL A 31 16.747 20.451 -19.414 1.00 3.21 C ATOM 443 O VAL A 31 17.076 20.526 -18.230 1.00 12.31 O ATOM 444 CB VAL A 31 19.056 20.932 -20.231 1.00 55.25 C ATOM 445 CG1 VAL A 31 19.796 20.393 -19.017 1.00 50.50 C ATOM 446 CG2 VAL A 31 19.951 20.919 -21.462 1.00 21.33 C ATOM 0 H VAL A 31 17.464 21.296 -22.195 1.00 73.15 H new ATOM 0 HA VAL A 31 18.013 19.055 -20.442 1.00 54.35 H new ATOM 0 HB VAL A 31 18.775 21.965 -20.025 1.00 55.25 H new ATOM 0 HG11 VAL A 31 20.699 20.981 -18.850 1.00 50.50 H new ATOM 0 HG12 VAL A 31 19.153 20.459 -18.140 1.00 50.50 H new ATOM 0 HG13 VAL A 31 20.068 19.352 -19.189 1.00 50.50 H new ATOM 0 HG21 VAL A 31 20.852 21.499 -21.263 1.00 21.33 H new ATOM 0 HG22 VAL A 31 20.226 19.892 -21.701 1.00 21.33 H new ATOM 0 HG23 VAL A 31 19.417 21.357 -22.305 1.00 21.33 H new ATOM 456 N ASP A 32 15.503 20.650 -19.833 1.00 52.41 N ATOM 457 CA ASP A 32 14.426 20.976 -18.904 1.00 74.51 C ATOM 458 C ASP A 32 14.571 20.187 -17.607 1.00 20.23 C ATOM 459 O ASP A 32 14.366 20.721 -16.516 1.00 71.14 O ATOM 460 CB ASP A 32 13.067 20.686 -19.544 1.00 21.41 C ATOM 461 CG ASP A 32 12.929 21.309 -20.919 1.00 4.24 C ATOM 462 OD1 ASP A 32 13.378 22.461 -21.096 1.00 5.54 O ATOM 463 OD2 ASP A 32 12.374 20.645 -21.818 1.00 22.31 O1- ATOM 0 H ASP A 32 15.214 20.592 -20.810 1.00 52.41 H new ATOM 0 HA ASP A 32 14.489 22.039 -18.670 1.00 74.51 H new ATOM 0 HB2 ASP A 32 12.928 19.608 -19.621 1.00 21.41 H new ATOM 0 HB3 ASP A 32 12.276 21.064 -18.896 1.00 21.41 H new ATOM 468 N CYS A 33 14.923 18.911 -17.732 1.00 13.25 N ATOM 469 CA CYS A 33 15.093 18.047 -16.571 1.00 15.12 C ATOM 470 C CYS A 33 16.044 18.677 -15.558 1.00 42.35 C ATOM 471 O CYS A 33 16.653 19.715 -15.825 1.00 32.20 O ATOM 472 CB CYS A 33 15.623 16.678 -17.001 1.00 31.34 C ATOM 473 SG CYS A 33 14.323 15.433 -17.286 1.00 55.04 S ATOM 0 H CYS A 33 15.096 18.453 -18.627 1.00 13.25 H new ATOM 0 HA CYS A 33 14.119 17.920 -16.098 1.00 15.12 H new ATOM 0 HB2 CYS A 33 16.205 16.796 -17.915 1.00 31.34 H new ATOM 0 HB3 CYS A 33 16.305 16.307 -16.235 1.00 31.34 H new ATOM 478 N ASP A 34 16.169 18.044 -14.397 1.00 73.31 N ATOM 479 CA ASP A 34 17.048 18.542 -13.345 1.00 72.42 C ATOM 480 C ASP A 34 18.390 17.818 -13.371 1.00 43.45 C ATOM 481 O ASP A 34 19.411 18.367 -12.958 1.00 14.43 O ATOM 482 CB ASP A 34 16.388 18.369 -11.976 1.00 61.40 C ATOM 483 CG ASP A 34 16.761 19.475 -11.010 1.00 12.31 C ATOM 484 OD1 ASP A 34 17.938 19.894 -11.011 1.00 65.31 O ATOM 485 OD2 ASP A 34 15.875 19.924 -10.252 1.00 65.33 O1- ATOM 0 H ASP A 34 15.673 17.185 -14.160 1.00 73.31 H new ATOM 0 HA ASP A 34 17.224 19.603 -13.524 1.00 72.42 H new ATOM 0 HB2 ASP A 34 15.305 18.347 -12.098 1.00 61.40 H new ATOM 0 HB3 ASP A 34 16.681 17.408 -11.554 1.00 61.40 H new ATOM 490 N ASN A 35 18.382 16.582 -13.860 1.00 21.31 N ATOM 491 CA ASN A 35 19.599 15.783 -13.939 1.00 45.42 C ATOM 492 C ASN A 35 19.967 15.494 -15.391 1.00 54.05 C ATOM 493 O ASN A 35 20.828 14.661 -15.671 1.00 43.41 O ATOM 494 CB ASN A 35 19.421 14.469 -13.175 1.00 42.42 C ATOM 495 CG ASN A 35 17.972 14.030 -13.109 1.00 33.41 C ATOM 496 OD1 ASN A 35 17.420 13.524 -14.087 1.00 22.21 O ATOM 497 ND2 ASN A 35 17.347 14.223 -11.953 1.00 75.15 N ATOM 0 H ASN A 35 17.546 16.112 -14.207 1.00 21.31 H new ATOM 0 HA ASN A 35 20.409 16.354 -13.484 1.00 45.42 H new ATOM 0 HB2 ASN A 35 20.012 13.690 -13.656 1.00 42.42 H new ATOM 0 HB3 ASN A 35 19.809 14.585 -12.163 1.00 42.42 H new ATOM 0 HD21 ASN A 35 16.370 13.948 -11.849 1.00 75.15 H new ATOM 0 HD22 ASN A 35 17.844 14.646 -11.169 1.00 75.15 H new ATOM 504 N GLY A 36 19.309 16.190 -16.313 1.00 10.14 N ATOM 505 CA GLY A 36 19.581 15.996 -17.725 1.00 20.30 C ATOM 506 C GLY A 36 19.406 14.552 -18.155 1.00 44.42 C ATOM 507 O GLY A 36 20.080 14.086 -19.074 1.00 74.41 O ATOM 0 H GLY A 36 18.592 16.885 -16.107 1.00 10.14 H new ATOM 0 HA2 GLY A 36 18.915 16.630 -18.311 1.00 20.30 H new ATOM 0 HA3 GLY A 36 20.600 16.316 -17.943 1.00 20.30 H new ATOM 511 N SER A 37 18.503 13.843 -17.487 1.00 62.22 N ATOM 512 CA SER A 37 18.247 12.442 -17.802 1.00 25.40 C ATOM 513 C SER A 37 17.340 12.316 -19.022 1.00 15.01 C ATOM 514 O SER A 37 17.061 11.212 -19.492 1.00 11.43 O ATOM 515 CB SER A 37 17.610 11.736 -16.603 1.00 34.30 C ATOM 516 OG SER A 37 17.343 10.375 -16.896 1.00 15.54 O ATOM 0 H SER A 37 17.936 14.215 -16.725 1.00 62.22 H new ATOM 0 HA SER A 37 19.201 11.966 -18.030 1.00 25.40 H new ATOM 0 HB2 SER A 37 18.275 11.802 -15.742 1.00 34.30 H new ATOM 0 HB3 SER A 37 16.684 12.241 -16.329 1.00 34.30 H new ATOM 0 HG SER A 37 16.572 10.073 -16.372 1.00 15.54 H new ATOM 522 N ASP A 38 16.881 13.455 -19.529 1.00 34.31 N ATOM 523 CA ASP A 38 16.004 13.474 -20.695 1.00 42.43 C ATOM 524 C ASP A 38 16.818 13.527 -21.985 1.00 12.52 C ATOM 525 O ASP A 38 16.341 13.127 -23.047 1.00 43.53 O ATOM 526 CB ASP A 38 15.055 14.671 -20.627 1.00 43.32 C ATOM 527 CG ASP A 38 15.765 15.951 -20.231 1.00 23.14 C ATOM 528 OD1 ASP A 38 17.013 15.978 -20.280 1.00 11.12 O ATOM 529 OD2 ASP A 38 15.072 16.927 -19.873 1.00 72.34 O1- ATOM 0 H ASP A 38 17.101 14.377 -19.152 1.00 34.31 H new ATOM 0 HA ASP A 38 15.417 12.555 -20.693 1.00 42.43 H new ATOM 0 HB2 ASP A 38 14.578 14.809 -21.598 1.00 43.32 H new ATOM 0 HB3 ASP A 38 14.262 14.462 -19.909 1.00 43.32 H new ATOM 534 N GLU A 39 18.046 14.026 -21.884 1.00 23.43 N ATOM 535 CA GLU A 39 18.924 14.132 -23.044 1.00 23.00 C ATOM 536 C GLU A 39 20.209 13.337 -22.828 1.00 71.43 C ATOM 537 O GLU A 39 21.294 13.777 -23.209 1.00 31.42 O ATOM 538 CB GLU A 39 19.261 15.599 -23.323 1.00 20.54 C ATOM 539 CG GLU A 39 18.062 16.527 -23.225 1.00 13.12 C ATOM 540 CD GLU A 39 16.799 15.911 -23.796 1.00 51.52 C ATOM 541 OE1 GLU A 39 16.897 15.191 -24.812 1.00 2.50 O ATOM 542 OE2 GLU A 39 15.713 16.150 -23.228 1.00 75.32 O1- ATOM 0 H GLU A 39 18.455 14.363 -21.012 1.00 23.43 H new ATOM 0 HA GLU A 39 18.399 13.716 -23.904 1.00 23.00 H new ATOM 0 HB2 GLU A 39 20.024 15.929 -22.618 1.00 20.54 H new ATOM 0 HB3 GLU A 39 19.693 15.681 -24.320 1.00 20.54 H new ATOM 0 HG2 GLU A 39 17.894 16.788 -22.180 1.00 13.12 H new ATOM 0 HG3 GLU A 39 18.281 17.454 -23.754 1.00 13.12 H new ATOM 549 N GLN A 40 20.076 12.164 -22.217 1.00 15.42 N ATOM 550 CA GLN A 40 21.226 11.308 -21.950 1.00 53.21 C ATOM 551 C GLN A 40 21.110 9.990 -22.709 1.00 22.43 C ATOM 552 O GLN A 40 22.115 9.378 -23.068 1.00 13.23 O ATOM 553 CB GLN A 40 21.351 11.038 -20.450 1.00 14.34 C ATOM 554 CG GLN A 40 20.136 10.345 -19.854 1.00 1.41 C ATOM 555 CD GLN A 40 20.393 9.820 -18.454 1.00 34.23 C ATOM 556 OE1 GLN A 40 21.257 10.325 -17.738 1.00 42.31 O ATOM 557 NE2 GLN A 40 19.638 8.802 -18.057 1.00 64.24 N ATOM 0 H GLN A 40 19.184 11.785 -21.898 1.00 15.42 H new ATOM 0 HA GLN A 40 22.121 11.827 -22.293 1.00 53.21 H new ATOM 0 HB2 GLN A 40 22.233 10.423 -20.272 1.00 14.34 H new ATOM 0 HB3 GLN A 40 21.511 11.983 -19.931 1.00 14.34 H new ATOM 0 HG2 GLN A 40 19.300 11.044 -19.828 1.00 1.41 H new ATOM 0 HG3 GLN A 40 19.841 9.518 -20.500 1.00 1.41 H new ATOM 0 HE21 GLN A 40 18.933 8.415 -18.684 1.00 64.24 H new ATOM 0 HE22 GLN A 40 19.763 8.408 -17.125 1.00 64.24 H new ATOM 566 N GLY A 41 19.876 9.556 -22.947 1.00 1.32 N ATOM 567 CA GLY A 41 19.651 8.313 -23.660 1.00 62.25 C ATOM 568 C GLY A 41 18.829 8.506 -24.919 1.00 61.03 C ATOM 569 O GLY A 41 18.316 7.543 -25.489 1.00 62.32 O ATOM 0 H GLY A 41 19.028 10.044 -22.658 1.00 1.32 H new ATOM 0 HA2 GLY A 41 20.612 7.869 -23.922 1.00 62.25 H new ATOM 0 HA3 GLY A 41 19.142 7.608 -23.003 1.00 62.25 H new ATOM 573 N CYS A 42 18.702 9.755 -25.355 1.00 24.10 N ATOM 574 CA CYS A 42 17.935 10.074 -26.552 1.00 74.21 C ATOM 575 C CYS A 42 18.524 11.286 -27.270 1.00 24.42 C ATOM 576 O CYS A 42 18.890 12.257 -26.610 1.00 30.24 O ATOM 577 CB CYS A 42 16.473 10.343 -26.191 1.00 62.12 C ATOM 578 SG CYS A 42 15.282 9.280 -27.070 1.00 11.42 S ATOM 0 H CYS A 42 19.121 10.563 -24.896 1.00 24.10 H new ATOM 0 HA CYS A 42 17.985 9.216 -27.223 1.00 74.21 H new ATOM 0 HB2 CYS A 42 16.344 10.205 -25.118 1.00 62.12 H new ATOM 0 HB3 CYS A 42 16.242 11.386 -26.408 1.00 62.12 H new TER 583 CYS A 42 HETATM 584 CA CA A 101 13.355 17.769 -22.142 1.00 64.45 CA