USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 261 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 17 THR OG1 : rot -38:sc= 0.944 USER MOD Set 1.2: A 18 LYS NZ :NH3+ -123:sc= 0.212 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-1.8) USER MOD Single : A 36 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.014) USER MOD Single : A 38 HIS : no HD1:sc= -0.183 X(o=-0.18,f=-0.0049) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= -3.22 K(o=-3.2,f=-0.87) USER MOD Single : A 42 THR OG1 : rot 64:sc= 0.187 USER MOD Single : A 46 ASN : amide:sc= -2.35! C(o=-2.3!,f=-2.1!) USER MOD Single : A 47 THR OG1 : rot 75:sc= 0.318 USER MOD ----------------------------------------------------------------- ATOM 53 N ASP A 5 12.171 -18.926 3.180 1.00 0.00 N ATOM 54 CA ASP A 5 12.527 -17.592 3.539 1.00 0.00 C ATOM 55 C ASP A 5 11.250 -16.787 3.588 1.00 0.00 C ATOM 56 O ASP A 5 10.245 -17.226 4.138 1.00 0.00 O ATOM 57 CB ASP A 5 13.472 -16.937 2.534 1.00 0.00 C ATOM 58 CG ASP A 5 14.235 -15.767 3.139 1.00 0.00 C ATOM 59 OD1 ASP A 5 15.017 -16.001 4.094 1.00 0.00 O ATOM 60 OD2 ASP A 5 14.041 -14.620 2.649 1.00 0.00 O ATOM 0 HA ASP A 5 13.047 -17.621 4.497 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.181 -17.680 2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 5 12.900 -16.589 1.674 1.00 0.00 H new ATOM 65 N GLY A 6 11.284 -15.581 2.999 1.00 0.00 N ATOM 66 CA GLY A 6 10.112 -14.737 3.003 1.00 0.00 C ATOM 67 C GLY A 6 10.354 -13.628 2.016 1.00 0.00 C ATOM 68 O GLY A 6 9.426 -13.120 1.400 1.00 0.00 O ATOM 0 H GLY A 6 12.099 -15.188 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.226 -15.309 2.728 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.934 -14.332 3.999 1.00 0.00 H new ATOM 72 N THR A 7 11.636 -13.224 1.857 1.00 0.00 N ATOM 73 CA THR A 7 11.955 -12.162 0.916 1.00 0.00 C ATOM 74 C THR A 7 12.456 -12.831 -0.317 1.00 0.00 C ATOM 75 O THR A 7 12.245 -12.365 -1.430 1.00 0.00 O ATOM 76 CB THR A 7 13.034 -11.222 1.414 1.00 0.00 C ATOM 77 OG1 THR A 7 12.542 -10.455 2.509 1.00 0.00 O ATOM 78 CG2 THR A 7 13.453 -10.298 0.265 1.00 0.00 C ATOM 0 H THR A 7 12.434 -13.613 2.359 1.00 0.00 H new ATOM 0 HA THR A 7 11.061 -11.559 0.756 1.00 0.00 H new ATOM 0 HB THR A 7 13.897 -11.795 1.755 1.00 0.00 H new ATOM 0 HG1 THR A 7 13.245 -9.851 2.827 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.230 -9.616 0.611 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.837 -10.896 -0.561 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.590 -9.724 -0.073 1.00 0.00 H new ATOM 86 N TRP A 8 13.139 -13.951 -0.124 1.00 0.00 N ATOM 87 CA TRP A 8 13.666 -14.694 -1.224 1.00 0.00 C ATOM 88 C TRP A 8 12.489 -15.155 -2.085 1.00 0.00 C ATOM 89 O TRP A 8 12.579 -15.196 -3.306 1.00 0.00 O ATOM 90 CB TRP A 8 14.446 -15.935 -0.753 1.00 0.00 C ATOM 91 CG TRP A 8 14.204 -17.156 -1.590 1.00 0.00 C ATOM 92 CD1 TRP A 8 14.949 -17.643 -2.614 1.00 0.00 C ATOM 93 CD2 TRP A 8 13.082 -18.058 -1.445 1.00 0.00 C ATOM 94 NE1 TRP A 8 14.378 -18.767 -3.114 1.00 0.00 N ATOM 95 CE2 TRP A 8 13.226 -19.035 -2.401 1.00 0.00 C ATOM 96 CE3 TRP A 8 12.023 -18.074 -0.591 1.00 0.00 C ATOM 97 CZ2 TRP A 8 12.322 -20.042 -2.529 1.00 0.00 C ATOM 98 CZ3 TRP A 8 11.101 -19.088 -0.712 1.00 0.00 C ATOM 99 CH2 TRP A 8 11.250 -20.063 -1.672 1.00 0.00 C ATOM 0 H TRP A 8 13.333 -14.353 0.793 1.00 0.00 H new ATOM 0 HA TRP A 8 14.352 -14.056 -1.781 1.00 0.00 H new ATOM 0 HB2 TRP A 8 15.512 -15.707 -0.760 1.00 0.00 H new ATOM 0 HB3 TRP A 8 14.173 -16.154 0.279 1.00 0.00 H new ATOM 0 HD1 TRP A 8 15.864 -17.200 -2.978 1.00 0.00 H new ATOM 0 HE1 TRP A 8 14.740 -19.323 -3.889 1.00 0.00 H new ATOM 0 HE3 TRP A 8 11.909 -17.310 0.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 12.444 -20.804 -3.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 10.251 -19.119 -0.046 1.00 0.00 H new ATOM 0 HH2 TRP A 8 10.517 -20.852 -1.752 1.00 0.00 H new ATOM 110 N VAL A 9 11.366 -15.507 -1.435 1.00 0.00 N ATOM 111 CA VAL A 9 10.203 -15.973 -2.173 1.00 0.00 C ATOM 112 C VAL A 9 9.610 -14.801 -2.916 1.00 0.00 C ATOM 113 O VAL A 9 8.952 -14.975 -3.939 1.00 0.00 O ATOM 114 CB VAL A 9 9.140 -16.550 -1.294 1.00 0.00 C ATOM 115 CG1 VAL A 9 8.595 -15.436 -0.394 1.00 0.00 C ATOM 116 CG2 VAL A 9 8.074 -17.163 -2.183 1.00 0.00 C ATOM 0 H VAL A 9 11.249 -15.476 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 9 10.541 -16.763 -2.843 1.00 0.00 H new ATOM 0 HB VAL A 9 9.525 -17.336 -0.644 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.818 -15.840 0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 9 9.403 -15.033 0.216 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.176 -14.642 -1.012 1.00 0.00 H new ATOM 0 HG21 VAL A 9 7.286 -17.591 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 9 7.651 -16.393 -2.828 1.00 0.00 H new ATOM 0 HG23 VAL A 9 8.519 -17.946 -2.797 1.00 0.00 H new ATOM 126 N LYS A 10 9.829 -13.579 -2.411 1.00 0.00 N ATOM 127 CA LYS A 10 9.283 -12.415 -3.084 1.00 0.00 C ATOM 128 C LYS A 10 9.933 -12.343 -4.438 1.00 0.00 C ATOM 129 O LYS A 10 9.386 -11.771 -5.367 1.00 0.00 O ATOM 130 CB LYS A 10 9.557 -11.088 -2.350 1.00 0.00 C ATOM 131 CG LYS A 10 8.721 -10.937 -1.079 1.00 0.00 C ATOM 132 CD LYS A 10 9.131 -9.716 -0.248 1.00 0.00 C ATOM 133 CE LYS A 10 8.829 -8.394 -0.959 1.00 0.00 C ATOM 134 NZ LYS A 10 9.169 -7.250 -0.084 1.00 0.00 N ATOM 0 H LYS A 10 10.364 -13.383 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 10 8.200 -12.532 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.615 -11.030 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.346 -10.255 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.668 -10.852 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.823 -11.836 -0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.607 -9.739 0.708 1.00 0.00 H new ATOM 0 HD3 LYS A 10 10.197 -9.771 -0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.399 -8.333 -1.886 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.774 -8.352 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.959 -6.360 -0.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.606 -7.302 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.181 -7.284 0.154 1.00 0.00 H new ATOM 148 N CYS A 11 11.139 -12.934 -4.560 1.00 0.00 N ATOM 149 CA CYS A 11 11.833 -12.926 -5.825 1.00 0.00 C ATOM 150 C CYS A 11 11.145 -13.925 -6.700 1.00 0.00 C ATOM 151 O CYS A 11 10.920 -13.683 -7.884 1.00 0.00 O ATOM 152 CB CYS A 11 13.319 -13.335 -5.705 1.00 0.00 C ATOM 153 SG CYS A 11 13.916 -14.148 -7.219 1.00 0.00 S ATOM 0 H CYS A 11 11.630 -13.410 -3.803 1.00 0.00 H new ATOM 0 HA CYS A 11 11.811 -11.912 -6.224 1.00 0.00 H new ATOM 0 HB2 CYS A 11 13.925 -12.452 -5.503 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.444 -14.008 -4.857 1.00 0.00 H new ATOM 158 N ARG A 12 10.801 -15.084 -6.117 1.00 0.00 N ATOM 159 CA ARG A 12 10.139 -16.108 -6.860 1.00 0.00 C ATOM 160 C ARG A 12 8.887 -15.516 -7.415 1.00 0.00 C ATOM 161 O ARG A 12 8.558 -15.703 -8.576 1.00 0.00 O ATOM 162 CB ARG A 12 9.732 -17.289 -5.987 1.00 0.00 C ATOM 163 CG ARG A 12 10.915 -18.005 -5.390 1.00 0.00 C ATOM 164 CD ARG A 12 11.497 -19.042 -6.330 1.00 0.00 C ATOM 165 NE ARG A 12 12.555 -19.780 -5.605 1.00 0.00 N ATOM 166 CZ ARG A 12 12.969 -21.007 -6.053 1.00 0.00 C ATOM 167 NH1 ARG A 12 12.393 -21.561 -7.160 1.00 0.00 N ATOM 168 NH2 ARG A 12 13.953 -21.680 -5.389 1.00 0.00 N ATOM 0 H ARG A 12 10.979 -15.312 -5.139 1.00 0.00 H new ATOM 0 HA ARG A 12 10.823 -16.469 -7.628 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.083 -16.936 -5.185 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.149 -17.992 -6.582 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.685 -17.278 -5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 12 10.613 -18.489 -4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.720 -19.727 -6.669 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.908 -18.562 -7.218 1.00 0.00 H new ATOM 0 HE ARG A 12 12.977 -19.374 -4.770 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.654 -21.061 -7.654 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.702 -22.474 -7.493 1.00 0.00 H new ATOM 0 HH21 ARG A 12 14.381 -21.270 -4.559 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.261 -22.593 -5.723 1.00 0.00 H new ATOM 182 N HIS A 13 8.170 -14.782 -6.574 1.00 0.00 N ATOM 183 CA HIS A 13 6.923 -14.170 -6.999 1.00 0.00 C ATOM 184 C HIS A 13 7.241 -13.037 -7.965 1.00 0.00 C ATOM 185 O HIS A 13 6.538 -12.835 -8.949 1.00 0.00 O ATOM 186 CB HIS A 13 6.122 -13.581 -5.831 1.00 0.00 C ATOM 187 CG HIS A 13 4.979 -12.720 -6.266 1.00 0.00 C ATOM 188 ND1 HIS A 13 3.825 -13.298 -6.788 1.00 0.00 N ATOM 189 CD2 HIS A 13 4.858 -11.364 -6.239 1.00 0.00 C ATOM 190 CE1 HIS A 13 3.042 -12.269 -7.062 1.00 0.00 C ATOM 191 NE2 HIS A 13 3.618 -11.088 -6.750 1.00 0.00 N ATOM 0 H HIS A 13 8.429 -14.599 -5.605 1.00 0.00 H new ATOM 0 HA HIS A 13 6.321 -14.951 -7.463 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.740 -14.395 -5.216 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.791 -12.993 -5.202 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.590 -10.652 -5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 13 2.054 -12.362 -7.487 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.206 -10.163 -6.872 1.00 0.00 H new ATOM 199 N ASP A 14 8.307 -12.283 -7.682 1.00 0.00 N ATOM 200 CA ASP A 14 8.665 -11.157 -8.546 1.00 0.00 C ATOM 201 C ASP A 14 8.918 -11.678 -9.948 1.00 0.00 C ATOM 202 O ASP A 14 8.349 -11.185 -10.905 1.00 0.00 O ATOM 203 CB ASP A 14 9.939 -10.423 -8.087 1.00 0.00 C ATOM 204 CG ASP A 14 10.083 -9.059 -8.747 1.00 0.00 C ATOM 205 OD1 ASP A 14 9.068 -8.314 -8.795 1.00 0.00 O ATOM 206 OD2 ASP A 14 11.211 -8.742 -9.209 1.00 0.00 O ATOM 0 H ASP A 14 8.923 -12.427 -6.882 1.00 0.00 H new ATOM 0 HA ASP A 14 7.835 -10.452 -8.506 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.916 -10.301 -7.004 1.00 0.00 H new ATOM 0 HB3 ASP A 14 10.812 -11.032 -8.321 1.00 0.00 H new ATOM 211 N CYS A 15 9.779 -12.696 -10.081 1.00 0.00 N ATOM 212 CA CYS A 15 10.077 -13.222 -11.406 1.00 0.00 C ATOM 213 C CYS A 15 8.869 -13.948 -11.889 1.00 0.00 C ATOM 214 O CYS A 15 8.646 -14.062 -13.080 1.00 0.00 O ATOM 215 CB CYS A 15 11.269 -14.214 -11.426 1.00 0.00 C ATOM 216 SG CYS A 15 12.844 -13.381 -11.023 1.00 0.00 S ATOM 0 H CYS A 15 10.264 -13.155 -9.310 1.00 0.00 H new ATOM 0 HA CYS A 15 10.349 -12.377 -12.038 1.00 0.00 H new ATOM 0 HB2 CYS A 15 11.088 -15.016 -10.711 1.00 0.00 H new ATOM 0 HB3 CYS A 15 11.342 -14.676 -12.411 1.00 0.00 H new ATOM 221 N PHE A 16 8.060 -14.460 -10.958 1.00 0.00 N ATOM 222 CA PHE A 16 6.877 -15.186 -11.345 1.00 0.00 C ATOM 223 C PHE A 16 5.981 -14.252 -12.100 1.00 0.00 C ATOM 224 O PHE A 16 5.492 -14.580 -13.162 1.00 0.00 O ATOM 225 CB PHE A 16 6.094 -15.718 -10.171 1.00 0.00 C ATOM 226 CG PHE A 16 4.907 -16.492 -10.560 1.00 0.00 C ATOM 227 CD1 PHE A 16 5.038 -17.628 -11.328 1.00 0.00 C ATOM 228 CD2 PHE A 16 3.655 -16.099 -10.156 1.00 0.00 C ATOM 229 CE1 PHE A 16 3.933 -18.354 -11.683 1.00 0.00 C ATOM 230 CE2 PHE A 16 2.549 -16.827 -10.514 1.00 0.00 C ATOM 231 CZ PHE A 16 2.689 -17.955 -11.275 1.00 0.00 C ATOM 0 H PHE A 16 8.209 -14.381 -9.952 1.00 0.00 H new ATOM 0 HA PHE A 16 7.203 -16.038 -11.942 1.00 0.00 H new ATOM 0 HB2 PHE A 16 6.746 -16.347 -9.565 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.784 -14.883 -9.543 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.018 -17.948 -11.652 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.540 -15.211 -9.552 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.043 -19.243 -12.286 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.567 -16.509 -10.195 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.819 -18.530 -11.554 1.00 0.00 H new ATOM 241 N THR A 17 5.754 -13.056 -11.548 1.00 0.00 N ATOM 242 CA THR A 17 4.882 -12.102 -12.219 1.00 0.00 C ATOM 243 C THR A 17 5.507 -11.758 -13.543 1.00 0.00 C ATOM 244 O THR A 17 4.816 -11.603 -14.540 1.00 0.00 O ATOM 245 CB THR A 17 4.687 -10.822 -11.446 1.00 0.00 C ATOM 246 OG1 THR A 17 5.944 -10.201 -11.185 1.00 0.00 O ATOM 247 CG2 THR A 17 3.979 -11.151 -10.136 1.00 0.00 C ATOM 0 H THR A 17 6.151 -12.736 -10.664 1.00 0.00 H new ATOM 0 HA THR A 17 3.903 -12.569 -12.322 1.00 0.00 H new ATOM 0 HB THR A 17 4.084 -10.127 -12.031 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.613 -10.888 -10.984 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.830 -10.236 -9.563 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.012 -11.607 -10.349 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.588 -11.845 -9.558 1.00 0.00 H new ATOM 255 N LYS A 18 6.842 -11.627 -13.568 1.00 0.00 N ATOM 256 CA LYS A 18 7.522 -11.304 -14.812 1.00 0.00 C ATOM 257 C LYS A 18 7.323 -12.463 -15.751 1.00 0.00 C ATOM 258 O LYS A 18 7.264 -12.292 -16.966 1.00 0.00 O ATOM 259 CB LYS A 18 9.035 -11.092 -14.647 1.00 0.00 C ATOM 260 CG LYS A 18 9.382 -9.690 -14.159 1.00 0.00 C ATOM 261 CD LYS A 18 8.325 -9.118 -13.223 1.00 0.00 C ATOM 262 CE LYS A 18 8.864 -8.005 -12.347 1.00 0.00 C ATOM 263 NZ LYS A 18 7.784 -7.432 -11.516 1.00 0.00 N ATOM 0 H LYS A 18 7.452 -11.738 -12.758 1.00 0.00 H new ATOM 0 HA LYS A 18 7.101 -10.369 -15.183 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.426 -11.825 -13.941 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.529 -11.273 -15.601 1.00 0.00 H new ATOM 0 HG2 LYS A 18 10.342 -9.716 -13.644 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.498 -9.029 -15.018 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.490 -8.740 -13.812 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.934 -9.916 -12.591 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.658 -8.390 -11.707 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.305 -7.226 -12.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.713 -6.410 -11.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.881 -7.889 -11.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.997 -7.593 -10.511 1.00 0.00 H new ATOM 277 N TYR A 19 7.217 -13.672 -15.187 1.00 0.00 N ATOM 278 CA TYR A 19 7.043 -14.841 -15.999 1.00 0.00 C ATOM 279 C TYR A 19 5.631 -14.846 -16.507 1.00 0.00 C ATOM 280 O TYR A 19 5.389 -15.039 -17.691 1.00 0.00 O ATOM 281 CB TYR A 19 7.268 -16.125 -15.230 1.00 0.00 C ATOM 282 CG TYR A 19 6.565 -17.283 -15.806 1.00 0.00 C ATOM 283 CD1 TYR A 19 7.025 -17.878 -16.956 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.440 -17.775 -15.200 1.00 0.00 C ATOM 285 CE1 TYR A 19 6.365 -18.951 -17.490 1.00 0.00 C ATOM 286 CE2 TYR A 19 4.781 -18.846 -15.732 1.00 0.00 C ATOM 287 CZ TYR A 19 5.244 -19.437 -16.879 1.00 0.00 C ATOM 288 OH TYR A 19 4.565 -20.544 -17.426 1.00 0.00 O ATOM 0 H TYR A 19 7.250 -13.847 -14.183 1.00 0.00 H new ATOM 0 HA TYR A 19 7.777 -14.801 -16.804 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.337 -16.338 -15.197 1.00 0.00 H new ATOM 0 HB3 TYR A 19 6.939 -15.985 -14.200 1.00 0.00 H new ATOM 0 HD1 TYR A 19 7.912 -17.497 -17.441 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.072 -17.313 -14.296 1.00 0.00 H new ATOM 0 HE1 TYR A 19 6.730 -19.414 -18.395 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.894 -19.228 -15.249 1.00 0.00 H new ATOM 0 HH TYR A 19 3.790 -20.761 -16.867 1.00 0.00 H new ATOM 298 N LYS A 20 4.670 -14.648 -15.601 1.00 0.00 N ATOM 299 CA LYS A 20 3.286 -14.638 -15.996 1.00 0.00 C ATOM 300 C LYS A 20 3.129 -13.566 -17.015 1.00 0.00 C ATOM 301 O LYS A 20 2.388 -13.711 -17.976 1.00 0.00 O ATOM 302 CB LYS A 20 2.346 -14.332 -14.843 1.00 0.00 C ATOM 303 CG LYS A 20 2.470 -15.340 -13.728 1.00 0.00 C ATOM 304 CD LYS A 20 2.007 -16.739 -14.145 1.00 0.00 C ATOM 305 CE LYS A 20 0.565 -17.025 -13.739 1.00 0.00 C ATOM 306 NZ LYS A 20 0.196 -18.413 -14.092 1.00 0.00 N ATOM 0 H LYS A 20 4.835 -14.496 -14.606 1.00 0.00 H new ATOM 0 HA LYS A 20 3.030 -15.628 -16.373 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.560 -13.336 -14.456 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.319 -14.319 -15.207 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.508 -15.388 -13.400 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.881 -15.006 -12.874 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.104 -16.842 -15.226 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.662 -17.484 -13.694 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.445 -16.872 -12.667 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.106 -16.325 -14.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.789 -18.593 -13.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.292 -18.547 -15.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.825 -19.076 -13.596 1.00 0.00 H new ATOM 320 N SER A 21 3.836 -12.458 -16.813 1.00 0.00 N ATOM 321 CA SER A 21 3.758 -11.353 -17.756 1.00 0.00 C ATOM 322 C SER A 21 4.282 -11.859 -19.081 1.00 0.00 C ATOM 323 O SER A 21 3.815 -11.457 -20.142 1.00 0.00 O ATOM 324 CB SER A 21 4.605 -10.130 -17.344 1.00 0.00 C ATOM 325 OG SER A 21 4.435 -9.075 -18.285 1.00 0.00 O ATOM 0 H SER A 21 4.458 -12.304 -16.019 1.00 0.00 H new ATOM 0 HA SER A 21 2.720 -11.023 -17.798 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.310 -9.792 -16.351 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.657 -10.410 -17.286 1.00 0.00 H new ATOM 0 HG SER A 21 4.975 -8.304 -18.013 1.00 0.00 H new ATOM 331 N CYS A 22 5.284 -12.759 -19.025 1.00 0.00 N ATOM 332 CA CYS A 22 5.859 -13.302 -20.241 1.00 0.00 C ATOM 333 C CYS A 22 4.806 -14.160 -20.904 1.00 0.00 C ATOM 334 O CYS A 22 4.682 -14.178 -22.123 1.00 0.00 O ATOM 335 CB CYS A 22 7.093 -14.187 -19.977 1.00 0.00 C ATOM 336 SG CYS A 22 8.066 -14.456 -21.493 1.00 0.00 S ATOM 0 H CYS A 22 5.696 -13.111 -18.161 1.00 0.00 H new ATOM 0 HA CYS A 22 6.178 -12.466 -20.863 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.721 -13.719 -19.220 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.772 -15.148 -19.575 1.00 0.00 H new ATOM 463 N GLN A 32 7.413 -24.033 -26.730 1.00 0.00 N ATOM 464 CA GLN A 32 8.815 -23.843 -26.417 1.00 0.00 C ATOM 465 C GLN A 32 9.025 -22.388 -26.119 1.00 0.00 C ATOM 466 O GLN A 32 9.755 -22.031 -25.203 1.00 0.00 O ATOM 467 CB GLN A 32 9.733 -24.213 -27.572 1.00 0.00 C ATOM 468 CG GLN A 32 11.212 -24.114 -27.199 1.00 0.00 C ATOM 469 CD GLN A 32 12.038 -24.596 -28.381 1.00 0.00 C ATOM 470 OE1 GLN A 32 11.499 -25.026 -29.396 1.00 0.00 O ATOM 471 NE2 GLN A 32 13.384 -24.522 -28.248 1.00 0.00 N ATOM 0 HA GLN A 32 9.058 -24.490 -25.574 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.511 -25.229 -27.897 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.530 -23.556 -28.418 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.472 -23.085 -26.949 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.422 -24.719 -26.317 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.792 -24.158 -27.387 1.00 0.00 H new ATOM 0 HE22 GLN A 32 13.989 -24.830 -29.009 1.00 0.00 H new ATOM 480 N SER A 33 8.384 -21.520 -26.904 1.00 0.00 N ATOM 481 CA SER A 33 8.539 -20.090 -26.694 1.00 0.00 C ATOM 482 C SER A 33 8.015 -19.764 -25.312 1.00 0.00 C ATOM 483 O SER A 33 8.602 -18.962 -24.590 1.00 0.00 O ATOM 484 CB SER A 33 7.759 -19.241 -27.706 1.00 0.00 C ATOM 485 OG SER A 33 8.252 -19.472 -29.018 1.00 0.00 O ATOM 0 H SER A 33 7.767 -21.780 -27.673 1.00 0.00 H new ATOM 0 HA SER A 33 9.596 -19.854 -26.814 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.698 -19.488 -27.659 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.852 -18.184 -27.455 1.00 0.00 H new ATOM 0 HG SER A 33 7.747 -18.927 -29.658 1.00 0.00 H new ATOM 491 N CYS A 34 6.885 -20.391 -24.924 1.00 0.00 N ATOM 492 CA CYS A 34 6.321 -20.124 -23.610 1.00 0.00 C ATOM 493 C CYS A 34 7.215 -20.797 -22.591 1.00 0.00 C ATOM 494 O CYS A 34 7.340 -20.336 -21.461 1.00 0.00 O ATOM 495 CB CYS A 34 4.890 -20.676 -23.430 1.00 0.00 C ATOM 496 SG CYS A 34 3.836 -19.495 -22.534 1.00 0.00 S ATOM 0 H CYS A 34 6.368 -21.063 -25.491 1.00 0.00 H new ATOM 0 HA CYS A 34 6.264 -19.043 -23.486 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.454 -20.888 -24.406 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.927 -21.620 -22.886 1.00 0.00 H new ATOM 0 HG CYS A 34 2.642 -19.991 -22.404 1.00 0.00 H new ATOM 501 N HIS A 35 7.851 -21.918 -22.988 1.00 0.00 N ATOM 502 CA HIS A 35 8.730 -22.625 -22.075 1.00 0.00 C ATOM 503 C HIS A 35 9.897 -21.726 -21.783 1.00 0.00 C ATOM 504 O HIS A 35 10.406 -21.702 -20.679 1.00 0.00 O ATOM 505 CB HIS A 35 9.278 -23.932 -22.647 1.00 0.00 C ATOM 506 CG HIS A 35 10.270 -24.603 -21.751 1.00 0.00 C ATOM 507 ND1 HIS A 35 9.865 -25.124 -20.526 1.00 0.00 N ATOM 508 CD2 HIS A 35 11.599 -24.809 -21.938 1.00 0.00 C ATOM 509 CE1 HIS A 35 10.972 -25.630 -20.008 1.00 0.00 C ATOM 510 NE2 HIS A 35 12.038 -25.466 -20.819 1.00 0.00 N ATOM 0 H HIS A 35 7.767 -22.334 -23.915 1.00 0.00 H new ATOM 0 HA HIS A 35 8.149 -22.878 -21.188 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.449 -24.614 -22.834 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.748 -23.730 -23.610 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.189 -24.515 -22.794 1.00 0.00 H new ATOM 0 HE1 HIS A 35 11.017 -26.119 -19.046 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.993 -25.774 -20.633 1.00 0.00 H new ATOM 518 N GLN A 36 10.340 -20.968 -22.801 1.00 0.00 N ATOM 519 CA GLN A 36 11.466 -20.072 -22.617 1.00 0.00 C ATOM 520 C GLN A 36 11.104 -19.098 -21.543 1.00 0.00 C ATOM 521 O GLN A 36 11.936 -18.702 -20.755 1.00 0.00 O ATOM 522 CB GLN A 36 11.808 -19.273 -23.868 1.00 0.00 C ATOM 523 CG GLN A 36 12.431 -20.134 -24.954 1.00 0.00 C ATOM 524 CD GLN A 36 13.907 -20.295 -24.645 1.00 0.00 C ATOM 525 OE1 GLN A 36 14.722 -19.446 -24.992 1.00 0.00 O ATOM 526 NE2 GLN A 36 14.265 -21.411 -23.971 1.00 0.00 N ATOM 0 H GLN A 36 9.937 -20.965 -23.738 1.00 0.00 H new ATOM 0 HA GLN A 36 12.334 -20.682 -22.366 1.00 0.00 H new ATOM 0 HB2 GLN A 36 10.903 -18.804 -24.255 1.00 0.00 H new ATOM 0 HB3 GLN A 36 12.496 -18.470 -23.606 1.00 0.00 H new ATOM 0 HG2 GLN A 36 11.943 -21.108 -24.993 1.00 0.00 H new ATOM 0 HG3 GLN A 36 12.296 -19.670 -25.931 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.556 -22.093 -23.701 1.00 0.00 H new ATOM 0 HE22 GLN A 36 15.244 -21.571 -23.733 1.00 0.00 H new ATOM 535 N CYS A 37 9.835 -18.693 -21.507 1.00 0.00 N ATOM 536 CA CYS A 37 9.397 -17.741 -20.494 1.00 0.00 C ATOM 537 C CYS A 37 9.591 -18.385 -19.158 1.00 0.00 C ATOM 538 O CYS A 37 10.015 -17.745 -18.199 1.00 0.00 O ATOM 539 CB CYS A 37 7.916 -17.373 -20.612 1.00 0.00 C ATOM 540 SG CYS A 37 7.591 -16.340 -22.077 1.00 0.00 S ATOM 0 H CYS A 37 9.109 -19.002 -22.153 1.00 0.00 H new ATOM 0 HA CYS A 37 9.979 -16.828 -20.625 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.319 -18.283 -20.669 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.601 -16.841 -19.715 1.00 0.00 H new ATOM 545 N HIS A 38 9.283 -19.670 -19.083 1.00 0.00 N ATOM 546 CA HIS A 38 9.413 -20.390 -17.835 1.00 0.00 C ATOM 547 C HIS A 38 10.873 -20.560 -17.559 1.00 0.00 C ATOM 548 O HIS A 38 11.317 -20.470 -16.423 1.00 0.00 O ATOM 549 CB HIS A 38 8.779 -21.770 -17.879 1.00 0.00 C ATOM 550 CG HIS A 38 8.790 -22.453 -16.569 1.00 0.00 C ATOM 551 ND1 HIS A 38 7.655 -22.435 -15.763 1.00 0.00 N ATOM 552 CD2 HIS A 38 9.790 -23.132 -15.966 1.00 0.00 C ATOM 553 CE1 HIS A 38 8.011 -23.108 -14.691 1.00 0.00 C ATOM 554 NE2 HIS A 38 9.286 -23.551 -14.762 1.00 0.00 N ATOM 0 H HIS A 38 8.944 -20.228 -19.867 1.00 0.00 H new ATOM 0 HA HIS A 38 8.900 -19.817 -17.062 1.00 0.00 H new ATOM 0 HB2 HIS A 38 7.750 -21.680 -18.227 1.00 0.00 H new ATOM 0 HB3 HIS A 38 9.309 -22.384 -18.607 1.00 0.00 H new ATOM 0 HD2 HIS A 38 10.783 -23.309 -16.353 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.359 -23.287 -13.849 1.00 0.00 H new ATOM 0 HE2 HIS A 38 9.780 -24.094 -14.054 1.00 0.00 H new ATOM 562 N VAL A 39 11.636 -20.823 -18.599 1.00 0.00 N ATOM 563 CA VAL A 39 13.053 -21.004 -18.441 1.00 0.00 C ATOM 564 C VAL A 39 13.632 -19.690 -17.991 1.00 0.00 C ATOM 565 O VAL A 39 14.550 -19.649 -17.173 1.00 0.00 O ATOM 566 CB VAL A 39 13.727 -21.407 -19.705 1.00 0.00 C ATOM 567 CG1 VAL A 39 15.235 -21.322 -19.496 1.00 0.00 C ATOM 568 CG2 VAL A 39 13.258 -22.813 -20.059 1.00 0.00 C ATOM 0 H VAL A 39 11.296 -20.915 -19.556 1.00 0.00 H new ATOM 0 HA VAL A 39 13.216 -21.803 -17.717 1.00 0.00 H new ATOM 0 HB VAL A 39 13.475 -20.749 -20.537 1.00 0.00 H new ATOM 0 HG11 VAL A 39 15.746 -21.614 -20.413 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.509 -20.299 -19.238 1.00 0.00 H new ATOM 0 HG13 VAL A 39 15.529 -21.992 -18.688 1.00 0.00 H new ATOM 0 HG21 VAL A 39 13.737 -23.134 -20.984 1.00 0.00 H new ATOM 0 HG22 VAL A 39 13.524 -23.499 -19.255 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.176 -22.813 -20.192 1.00 0.00 H new ATOM 578 N LYS A 40 13.099 -18.581 -18.528 1.00 0.00 N ATOM 579 CA LYS A 40 13.598 -17.277 -18.146 1.00 0.00 C ATOM 580 C LYS A 40 13.283 -17.114 -16.702 1.00 0.00 C ATOM 581 O LYS A 40 14.050 -16.547 -15.952 1.00 0.00 O ATOM 582 CB LYS A 40 12.943 -16.118 -18.914 1.00 0.00 C ATOM 583 CG LYS A 40 13.441 -16.015 -20.355 1.00 0.00 C ATOM 584 CD LYS A 40 12.322 -15.660 -21.333 1.00 0.00 C ATOM 585 CE LYS A 40 12.763 -14.642 -22.382 1.00 0.00 C ATOM 586 NZ LYS A 40 12.836 -13.289 -21.788 1.00 0.00 N ATOM 0 H LYS A 40 12.341 -18.572 -19.211 1.00 0.00 H new ATOM 0 HA LYS A 40 14.664 -17.237 -18.371 1.00 0.00 H new ATOM 0 HB2 LYS A 40 11.861 -16.253 -18.916 1.00 0.00 H new ATOM 0 HB3 LYS A 40 13.147 -15.181 -18.395 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.224 -15.259 -20.413 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.891 -16.963 -20.650 1.00 0.00 H new ATOM 0 HD2 LYS A 40 11.979 -16.566 -21.832 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.473 -15.261 -20.779 1.00 0.00 H new ATOM 0 HE2 LYS A 40 13.737 -14.923 -22.784 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.061 -14.643 -23.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.137 -12.607 -22.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.900 -13.018 -21.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.523 -13.289 -21.007 1.00 0.00 H new ATOM 600 N HIS A 41 12.112 -17.616 -16.296 1.00 0.00 N ATOM 601 CA HIS A 41 11.712 -17.528 -14.918 1.00 0.00 C ATOM 602 C HIS A 41 12.679 -18.341 -14.116 1.00 0.00 C ATOM 603 O HIS A 41 13.103 -17.941 -13.048 1.00 0.00 O ATOM 604 CB HIS A 41 10.324 -18.092 -14.673 1.00 0.00 C ATOM 605 CG HIS A 41 9.942 -18.132 -13.224 1.00 0.00 C ATOM 606 ND1 HIS A 41 10.103 -19.306 -12.492 1.00 0.00 N ATOM 607 CD2 HIS A 41 9.433 -17.152 -12.433 1.00 0.00 C ATOM 608 CE1 HIS A 41 9.683 -18.991 -11.280 1.00 0.00 C ATOM 609 NE2 HIS A 41 9.271 -17.712 -11.196 1.00 0.00 N ATOM 0 H HIS A 41 11.441 -18.080 -16.908 1.00 0.00 H new ATOM 0 HA HIS A 41 11.701 -16.475 -14.636 1.00 0.00 H new ATOM 0 HB2 HIS A 41 9.595 -17.491 -15.216 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.273 -19.101 -15.082 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.203 -16.137 -12.722 1.00 0.00 H new ATOM 0 HE1 HIS A 41 9.671 -19.682 -10.450 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.906 -17.247 -10.365 1.00 0.00 H new ATOM 617 N THR A 42 13.036 -19.519 -14.638 1.00 0.00 N ATOM 618 CA THR A 42 13.946 -20.386 -13.944 1.00 0.00 C ATOM 619 C THR A 42 15.266 -19.650 -13.767 1.00 0.00 C ATOM 620 O THR A 42 15.837 -19.643 -12.688 1.00 0.00 O ATOM 621 CB THR A 42 14.215 -21.668 -14.699 1.00 0.00 C ATOM 622 OG1 THR A 42 13.030 -22.458 -14.754 1.00 0.00 O ATOM 623 CG2 THR A 42 15.322 -22.430 -13.998 1.00 0.00 C ATOM 0 H THR A 42 12.702 -19.877 -15.533 1.00 0.00 H new ATOM 0 HA THR A 42 13.492 -20.650 -12.989 1.00 0.00 H new ATOM 0 HB THR A 42 14.523 -21.437 -15.719 1.00 0.00 H new ATOM 0 HG1 THR A 42 12.341 -21.979 -15.260 1.00 0.00 H new ATOM 0 HG21 THR A 42 15.523 -23.357 -14.536 1.00 0.00 H new ATOM 0 HG22 THR A 42 16.225 -21.820 -13.975 1.00 0.00 H new ATOM 0 HG23 THR A 42 15.015 -22.662 -12.978 1.00 0.00 H new ATOM 631 N ASP A 43 15.758 -19.016 -14.842 1.00 0.00 N ATOM 632 CA ASP A 43 17.031 -18.296 -14.756 1.00 0.00 C ATOM 633 C ASP A 43 16.818 -17.048 -13.913 1.00 0.00 C ATOM 634 O ASP A 43 17.712 -16.613 -13.191 1.00 0.00 O ATOM 635 CB ASP A 43 17.564 -17.847 -16.125 1.00 0.00 C ATOM 636 CG ASP A 43 18.050 -19.022 -16.959 1.00 0.00 C ATOM 637 OD1 ASP A 43 18.271 -20.115 -16.371 1.00 0.00 O ATOM 638 OD2 ASP A 43 18.206 -18.844 -18.195 1.00 0.00 O ATOM 0 H ASP A 43 15.306 -18.988 -15.756 1.00 0.00 H new ATOM 0 HA ASP A 43 17.760 -18.980 -14.321 1.00 0.00 H new ATOM 0 HB2 ASP A 43 16.778 -17.319 -16.665 1.00 0.00 H new ATOM 0 HB3 ASP A 43 18.382 -17.141 -15.982 1.00 0.00 H new ATOM 643 N CYS A 44 15.624 -16.462 -14.007 1.00 0.00 N ATOM 644 CA CYS A 44 15.328 -15.248 -13.250 1.00 0.00 C ATOM 645 C CYS A 44 15.317 -15.618 -11.817 1.00 0.00 C ATOM 646 O CYS A 44 15.777 -14.873 -10.965 1.00 0.00 O ATOM 647 CB CYS A 44 13.940 -14.640 -13.590 1.00 0.00 C ATOM 648 SG CYS A 44 13.709 -12.998 -12.826 1.00 0.00 S ATOM 0 H CYS A 44 14.859 -16.802 -14.590 1.00 0.00 H new ATOM 0 HA CYS A 44 16.083 -14.503 -13.500 1.00 0.00 H new ATOM 0 HB2 CYS A 44 13.836 -14.555 -14.672 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.155 -15.314 -13.247 1.00 0.00 H new ATOM 653 N VAL A 45 14.787 -16.786 -11.532 1.00 0.00 N ATOM 654 CA VAL A 45 14.701 -17.238 -10.186 1.00 0.00 C ATOM 655 C VAL A 45 16.060 -17.685 -9.753 1.00 0.00 C ATOM 656 O VAL A 45 16.466 -17.448 -8.650 1.00 0.00 O ATOM 657 CB VAL A 45 13.761 -18.398 -10.037 1.00 0.00 C ATOM 658 CG1 VAL A 45 14.273 -19.303 -8.902 1.00 0.00 C ATOM 659 CG2 VAL A 45 12.357 -17.845 -9.775 1.00 0.00 C ATOM 0 H VAL A 45 14.411 -17.433 -12.226 1.00 0.00 H new ATOM 0 HA VAL A 45 14.326 -16.415 -9.578 1.00 0.00 H new ATOM 0 HB VAL A 45 13.714 -19.007 -10.940 1.00 0.00 H new ATOM 0 HG11 VAL A 45 13.600 -20.152 -8.781 1.00 0.00 H new ATOM 0 HG12 VAL A 45 15.272 -19.664 -9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 45 14.311 -18.735 -7.973 1.00 0.00 H new ATOM 0 HG21 VAL A 45 11.655 -18.672 -9.663 1.00 0.00 H new ATOM 0 HG22 VAL A 45 12.365 -17.250 -8.862 1.00 0.00 H new ATOM 0 HG23 VAL A 45 12.050 -17.220 -10.613 1.00 0.00 H new ATOM 669 N ASN A 46 16.770 -18.332 -10.633 1.00 0.00 N ATOM 670 CA ASN A 46 18.082 -18.828 -10.293 1.00 0.00 C ATOM 671 C ASN A 46 18.986 -17.662 -9.966 1.00 0.00 C ATOM 672 O ASN A 46 19.883 -17.782 -9.139 1.00 0.00 O ATOM 673 CB ASN A 46 18.717 -19.589 -11.426 1.00 0.00 C ATOM 674 CG ASN A 46 18.236 -21.024 -11.490 1.00 0.00 C ATOM 675 OD1 ASN A 46 18.033 -21.671 -10.468 1.00 0.00 O ATOM 676 ND2 ASN A 46 18.044 -21.536 -12.723 1.00 0.00 N ATOM 0 H ASN A 46 16.469 -18.530 -11.587 1.00 0.00 H new ATOM 0 HA ASN A 46 17.960 -19.499 -9.443 1.00 0.00 H new ATOM 0 HB2 ASN A 46 18.492 -19.090 -12.368 1.00 0.00 H new ATOM 0 HB3 ASN A 46 19.801 -19.575 -11.309 1.00 0.00 H new ATOM 0 HD21 ASN A 46 17.718 -22.496 -12.831 1.00 0.00 H new ATOM 0 HD22 ASN A 46 18.225 -20.963 -13.547 1.00 0.00 H new ATOM 683 N THR A 47 18.772 -16.526 -10.608 1.00 0.00 N ATOM 684 CA THR A 47 19.630 -15.383 -10.355 1.00 0.00 C ATOM 685 C THR A 47 19.022 -14.549 -9.253 1.00 0.00 C ATOM 686 O THR A 47 19.709 -14.146 -8.316 1.00 0.00 O ATOM 687 CB THR A 47 19.799 -14.492 -11.561 1.00 0.00 C ATOM 688 OG1 THR A 47 20.340 -15.240 -12.649 1.00 0.00 O ATOM 689 CG2 THR A 47 20.738 -13.338 -11.192 1.00 0.00 C ATOM 0 H THR A 47 18.031 -16.372 -11.292 1.00 0.00 H new ATOM 0 HA THR A 47 20.609 -15.778 -10.084 1.00 0.00 H new ATOM 0 HB THR A 47 18.831 -14.094 -11.866 1.00 0.00 H new ATOM 0 HG1 THR A 47 19.642 -15.812 -13.032 1.00 0.00 H new ATOM 0 HG21 THR A 47 20.869 -12.685 -12.055 1.00 0.00 H new ATOM 0 HG22 THR A 47 20.308 -12.768 -10.368 1.00 0.00 H new ATOM 0 HG23 THR A 47 21.706 -13.739 -10.890 1.00 0.00 H new ATOM 697 N GLY A 48 17.722 -14.278 -9.351 1.00 0.00 N ATOM 698 CA GLY A 48 17.072 -13.445 -8.356 1.00 0.00 C ATOM 699 C GLY A 48 16.964 -14.204 -7.042 1.00 0.00 C ATOM 700 O GLY A 48 17.167 -13.630 -5.973 1.00 0.00 O ATOM 0 H GLY A 48 17.113 -14.618 -10.095 1.00 0.00 H new ATOM 0 HA2 GLY A 48 17.640 -12.526 -8.210 1.00 0.00 H new ATOM 0 HA3 GLY A 48 16.080 -13.155 -8.702 1.00 0.00 H new ATOM 704 N CYS A 49 16.640 -15.513 -7.097 1.00 0.00 N ATOM 705 CA CYS A 49 16.481 -16.268 -5.859 1.00 0.00 C ATOM 706 C CYS A 49 16.917 -17.699 -6.105 1.00 0.00 C ATOM 707 O CYS A 49 16.107 -18.624 -6.125 1.00 0.00 O ATOM 708 CB CYS A 49 15.018 -16.297 -5.376 1.00 0.00 C ATOM 709 SG CYS A 49 13.858 -16.122 -6.768 1.00 0.00 S ATOM 0 H CYS A 49 16.490 -16.043 -7.955 1.00 0.00 H new ATOM 0 HA CYS A 49 17.087 -15.780 -5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.824 -17.234 -4.854 1.00 0.00 H new ATOM 0 HB3 CYS A 49 14.853 -15.492 -4.659 1.00 0.00 H new ATOM 714 N PRO A 50 18.209 -17.873 -6.285 1.00 0.00 N ATOM 715 CA PRO A 50 18.804 -19.194 -6.524 1.00 0.00 C ATOM 716 C PRO A 50 18.317 -20.227 -5.546 1.00 0.00 C ATOM 717 O PRO A 50 18.362 -19.947 -4.316 1.00 0.00 O ATOM 718 CB PRO A 50 20.330 -18.962 -6.347 1.00 0.00 C ATOM 719 CG PRO A 50 20.460 -17.524 -5.850 1.00 0.00 C ATOM 720 CD PRO A 50 19.199 -16.819 -6.292 1.00 0.00 C ATOM 721 OXT PRO A 50 17.888 -21.322 -6.004 1.00 0.00 O ATOM 0 HA PRO A 50 18.535 -19.578 -7.508 1.00 0.00 H new ATOM 0 HB2 PRO A 50 20.755 -19.666 -5.632 1.00 0.00 H new ATOM 0 HB3 PRO A 50 20.862 -19.103 -7.288 1.00 0.00 H new ATOM 0 HG2 PRO A 50 20.565 -17.493 -4.766 1.00 0.00 H new ATOM 0 HG3 PRO A 50 21.344 -17.044 -6.270 1.00 0.00 H new ATOM 0 HD2 PRO A 50 18.931 -16.011 -5.612 1.00 0.00 H new ATOM 0 HD3 PRO A 50 19.311 -16.378 -7.283 1.00 0.00 H new