USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 33 ASN : amide:sc= -1.47 K(o=-3,f=-9.3!) USER MOD Set 1.2: A 50 ASN : amide:sc= -1.5! C(o=-3!,f=-2.7!) USER MOD Set 2.1: A 8 THR OG1 : rot 180:sc= 0.37 USER MOD Set 2.2: A 10 SER OG : rot 90:sc= 0.394 USER MOD Single : A 4 THR OG1 : rot 12:sc= 0.612 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= -0.032 (180deg=-0.234) USER MOD Single : A 12 ASN : amide:sc= -0.124 K(o=-0.12,f=-2.7!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.34 USER MOD Single : A 38 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0331) USER MOD Single : A 40 ASN : amide:sc= -0.202 X(o=-0.2,f=-0.099) USER MOD Single : A 41 ASN : amide:sc= -1.57 K(o=-1.6,f=-0.96) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.163 K(o=-0.16,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 54 N THR A 4 5.079 -3.196 -7.584 1.00 54.44 N ATOM 55 CA THR A 4 4.293 -3.247 -8.811 1.00 11.22 C ATOM 56 C THR A 4 4.352 -4.632 -9.444 1.00 72.21 C ATOM 57 O THR A 4 5.417 -5.095 -9.849 1.00 60.34 O ATOM 58 CB THR A 4 4.782 -2.205 -9.835 1.00 73.41 C ATOM 59 OG1 THR A 4 5.415 -1.113 -9.159 1.00 73.22 O ATOM 60 CG2 THR A 4 3.624 -1.687 -10.674 1.00 54.40 C ATOM 0 HA THR A 4 3.263 -3.020 -8.537 1.00 11.22 H new ATOM 0 HB THR A 4 5.502 -2.687 -10.496 1.00 73.41 H new ATOM 0 HG1 THR A 4 5.569 -1.353 -8.221 1.00 73.22 H new ATOM 0 HG21 THR A 4 3.993 -0.953 -11.390 1.00 54.40 H new ATOM 0 HG22 THR A 4 3.163 -2.517 -11.210 1.00 54.40 H new ATOM 0 HG23 THR A 4 2.884 -1.220 -10.024 1.00 54.40 H new ATOM 68 N GLY A 5 3.199 -5.290 -9.527 1.00 1.23 N ATOM 69 CA GLY A 5 3.142 -6.616 -10.113 1.00 21.22 C ATOM 70 C GLY A 5 1.976 -6.779 -11.068 1.00 1.53 C ATOM 71 O GLY A 5 1.110 -5.908 -11.155 1.00 75.45 O ATOM 0 H GLY A 5 2.304 -4.928 -9.199 1.00 1.23 H new ATOM 0 HA2 GLY A 5 4.073 -6.815 -10.644 1.00 21.22 H new ATOM 0 HA3 GLY A 5 3.063 -7.358 -9.318 1.00 21.22 H new ATOM 75 N LYS A 6 1.954 -7.895 -11.787 1.00 71.33 N ATOM 76 CA LYS A 6 0.886 -8.170 -12.742 1.00 3.04 C ATOM 77 C LYS A 6 0.589 -9.664 -12.810 1.00 70.51 C ATOM 78 O LYS A 6 1.500 -10.484 -12.932 1.00 32.21 O ATOM 79 CB LYS A 6 1.269 -7.651 -14.130 1.00 30.24 C ATOM 80 CG LYS A 6 2.112 -8.627 -14.932 1.00 43.43 C ATOM 81 CD LYS A 6 3.476 -8.840 -14.296 1.00 52.42 C ATOM 82 CE LYS A 6 4.260 -7.539 -14.210 1.00 33.02 C ATOM 83 NZ LYS A 6 5.728 -7.780 -14.141 1.00 14.24 N ATOM 0 H LYS A 6 2.664 -8.625 -11.727 1.00 71.33 H new ATOM 0 HA LYS A 6 -0.012 -7.654 -12.403 1.00 3.04 H new ATOM 0 HB2 LYS A 6 0.360 -7.425 -14.688 1.00 30.24 H new ATOM 0 HB3 LYS A 6 1.817 -6.715 -14.020 1.00 30.24 H new ATOM 0 HG2 LYS A 6 1.592 -9.582 -15.007 1.00 43.43 H new ATOM 0 HG3 LYS A 6 2.238 -8.251 -15.947 1.00 43.43 H new ATOM 0 HD2 LYS A 6 3.352 -9.258 -13.297 1.00 52.42 H new ATOM 0 HD3 LYS A 6 4.040 -9.568 -14.878 1.00 52.42 H new ATOM 0 HE2 LYS A 6 4.034 -6.921 -15.079 1.00 33.02 H new ATOM 0 HE3 LYS A 6 3.942 -6.981 -13.330 1.00 33.02 H new ATOM 0 HZ1 LYS A 6 6.227 -6.869 -14.083 1.00 14.24 H new ATOM 0 HZ2 LYS A 6 5.947 -8.349 -13.298 1.00 14.24 H new ATOM 0 HZ3 LYS A 6 6.036 -8.290 -14.993 1.00 14.24 H new ATOM 97 N CYS A 7 -0.691 -10.013 -12.733 1.00 11.45 N ATOM 98 CA CYS A 7 -1.109 -11.408 -12.787 1.00 32.23 C ATOM 99 C CYS A 7 -2.037 -11.653 -13.974 1.00 5.53 C ATOM 100 O CYS A 7 -2.889 -10.823 -14.292 1.00 13.25 O ATOM 101 CB CYS A 7 -1.812 -11.803 -11.486 1.00 54.54 C ATOM 102 SG CYS A 7 -3.483 -12.489 -11.723 1.00 61.53 S ATOM 0 H CYS A 7 -1.457 -9.347 -12.633 1.00 11.45 H new ATOM 0 HA CYS A 7 -0.218 -12.023 -12.912 1.00 32.23 H new ATOM 0 HB2 CYS A 7 -1.200 -12.538 -10.963 1.00 54.54 H new ATOM 0 HB3 CYS A 7 -1.879 -10.927 -10.841 1.00 54.54 H new ATOM 107 N THR A 8 -1.864 -12.798 -14.626 1.00 52.13 N ATOM 108 CA THR A 8 -2.684 -13.152 -15.778 1.00 41.02 C ATOM 109 C THR A 8 -3.759 -14.163 -15.398 1.00 33.22 C ATOM 110 O THR A 8 -3.457 -15.260 -14.927 1.00 4.34 O ATOM 111 CB THR A 8 -1.828 -13.734 -16.919 1.00 31.31 C ATOM 112 OG1 THR A 8 -2.667 -14.115 -18.016 1.00 2.55 O ATOM 113 CG2 THR A 8 -1.035 -14.940 -16.439 1.00 23.22 C ATOM 0 H THR A 8 -1.164 -13.496 -14.376 1.00 52.13 H new ATOM 0 HA THR A 8 -3.159 -12.233 -16.122 1.00 41.02 H new ATOM 0 HB THR A 8 -1.128 -12.965 -17.247 1.00 31.31 H new ATOM 0 HG1 THR A 8 -2.115 -14.483 -18.738 1.00 2.55 H new ATOM 0 HG21 THR A 8 -0.438 -15.334 -17.262 1.00 23.22 H new ATOM 0 HG22 THR A 8 -0.376 -14.641 -15.624 1.00 23.22 H new ATOM 0 HG23 THR A 8 -1.721 -15.710 -16.087 1.00 23.22 H new ATOM 121 N LYS A 9 -5.017 -13.789 -15.606 1.00 10.34 N ATOM 122 CA LYS A 9 -6.139 -14.664 -15.287 1.00 10.54 C ATOM 123 C LYS A 9 -5.998 -16.009 -15.991 1.00 45.13 C ATOM 124 O LYS A 9 -6.585 -17.005 -15.571 1.00 33.42 O ATOM 125 CB LYS A 9 -7.459 -14.002 -15.689 1.00 1.54 C ATOM 126 CG LYS A 9 -8.590 -14.256 -14.708 1.00 14.33 C ATOM 127 CD LYS A 9 -9.516 -15.357 -15.197 1.00 51.33 C ATOM 128 CE LYS A 9 -10.053 -16.188 -14.042 1.00 65.43 C ATOM 129 NZ LYS A 9 -11.540 -16.157 -13.980 1.00 10.42 N ATOM 0 H LYS A 9 -5.285 -12.885 -15.995 1.00 10.34 H new ATOM 0 HA LYS A 9 -6.138 -14.836 -14.211 1.00 10.54 H new ATOM 0 HB2 LYS A 9 -7.303 -12.927 -15.781 1.00 1.54 H new ATOM 0 HB3 LYS A 9 -7.754 -14.367 -16.673 1.00 1.54 H new ATOM 0 HG2 LYS A 9 -8.176 -14.532 -13.738 1.00 14.33 H new ATOM 0 HG3 LYS A 9 -9.160 -13.338 -14.563 1.00 14.33 H new ATOM 0 HD2 LYS A 9 -10.348 -14.917 -15.747 1.00 51.33 H new ATOM 0 HD3 LYS A 9 -8.980 -16.003 -15.893 1.00 51.33 H new ATOM 0 HE2 LYS A 9 -9.716 -17.219 -14.149 1.00 65.43 H new ATOM 0 HE3 LYS A 9 -9.643 -15.814 -13.104 1.00 65.43 H new ATOM 0 HZ1 LYS A 9 -11.866 -16.735 -13.180 1.00 10.42 H new ATOM 0 HZ2 LYS A 9 -11.862 -15.176 -13.852 1.00 10.42 H new ATOM 0 HZ3 LYS A 9 -11.932 -16.538 -14.865 1.00 10.42 H new ATOM 143 N SER A 10 -5.213 -16.030 -17.064 1.00 72.32 N ATOM 144 CA SER A 10 -4.996 -17.253 -17.828 1.00 74.24 C ATOM 145 C SER A 10 -4.366 -18.334 -16.956 1.00 65.21 C ATOM 146 O SER A 10 -4.768 -19.497 -16.999 1.00 65.15 O ATOM 147 CB SER A 10 -4.103 -16.972 -19.038 1.00 70.11 C ATOM 148 OG SER A 10 -4.486 -15.772 -19.687 1.00 5.33 O ATOM 0 H SER A 10 -4.717 -15.214 -17.424 1.00 72.32 H new ATOM 0 HA SER A 10 -5.965 -17.611 -18.176 1.00 74.24 H new ATOM 0 HB2 SER A 10 -3.064 -16.900 -18.718 1.00 70.11 H new ATOM 0 HB3 SER A 10 -4.164 -17.804 -19.740 1.00 70.11 H new ATOM 0 HG SER A 10 -3.998 -15.018 -19.295 1.00 5.33 H new ATOM 154 N LYS A 11 -3.374 -17.942 -16.164 1.00 3.03 N ATOM 155 CA LYS A 11 -2.686 -18.875 -15.279 1.00 42.21 C ATOM 156 C LYS A 11 -3.091 -18.646 -13.826 1.00 44.03 C ATOM 157 O LYS A 11 -2.827 -19.479 -12.960 1.00 43.13 O ATOM 158 CB LYS A 11 -1.170 -18.726 -15.427 1.00 21.33 C ATOM 159 CG LYS A 11 -0.452 -20.041 -15.678 1.00 45.30 C ATOM 160 CD LYS A 11 -0.500 -20.431 -17.146 1.00 12.03 C ATOM 161 CE LYS A 11 0.889 -20.449 -17.764 1.00 24.41 C ATOM 162 NZ LYS A 11 1.760 -21.485 -17.141 1.00 73.13 N ATOM 0 H LYS A 11 -3.028 -16.984 -16.117 1.00 3.03 H new ATOM 0 HA LYS A 11 -2.975 -19.887 -15.563 1.00 42.21 H new ATOM 0 HB2 LYS A 11 -0.959 -18.043 -16.250 1.00 21.33 H new ATOM 0 HB3 LYS A 11 -0.768 -18.269 -14.523 1.00 21.33 H new ATOM 0 HG2 LYS A 11 0.586 -19.957 -15.357 1.00 45.30 H new ATOM 0 HG3 LYS A 11 -0.909 -20.827 -15.077 1.00 45.30 H new ATOM 0 HD2 LYS A 11 -0.957 -21.415 -17.247 1.00 12.03 H new ATOM 0 HD3 LYS A 11 -1.132 -19.729 -17.690 1.00 12.03 H new ATOM 0 HE2 LYS A 11 0.808 -20.639 -18.834 1.00 24.41 H new ATOM 0 HE3 LYS A 11 1.351 -19.469 -17.648 1.00 24.41 H new ATOM 0 HZ1 LYS A 11 2.531 -21.730 -17.795 1.00 73.13 H new ATOM 0 HZ2 LYS A 11 2.161 -21.115 -16.256 1.00 73.13 H new ATOM 0 HZ3 LYS A 11 1.197 -22.335 -16.937 1.00 73.13 H new ATOM 176 N ASN A 12 -3.734 -17.512 -13.568 1.00 30.24 N ATOM 177 CA ASN A 12 -4.176 -17.175 -12.219 1.00 51.24 C ATOM 178 C ASN A 12 -2.985 -17.018 -11.279 1.00 44.15 C ATOM 179 O ASN A 12 -3.028 -17.452 -10.129 1.00 73.10 O ATOM 180 CB ASN A 12 -5.122 -18.252 -11.686 1.00 34.21 C ATOM 181 CG ASN A 12 -6.421 -17.672 -11.159 1.00 24.13 C ATOM 182 OD1 ASN A 12 -7.016 -16.790 -11.778 1.00 3.24 O ATOM 183 ND2 ASN A 12 -6.866 -18.166 -10.009 1.00 63.54 N ATOM 0 H ASN A 12 -3.961 -16.811 -14.274 1.00 30.24 H new ATOM 0 HA ASN A 12 -4.707 -16.224 -12.265 1.00 51.24 H new ATOM 0 HB2 ASN A 12 -5.342 -18.965 -12.481 1.00 34.21 H new ATOM 0 HB3 ASN A 12 -4.625 -18.806 -10.890 1.00 34.21 H new ATOM 0 HD21 ASN A 12 -7.734 -17.814 -9.605 1.00 63.54 H new ATOM 0 HD22 ASN A 12 -6.340 -18.897 -9.530 1.00 63.54 H new ATOM 190 N GLU A 13 -1.922 -16.394 -11.779 1.00 12.34 N ATOM 191 CA GLU A 13 -0.719 -16.180 -10.983 1.00 10.00 C ATOM 192 C GLU A 13 -0.139 -14.791 -11.236 1.00 61.42 C ATOM 193 O GLU A 13 -0.351 -14.201 -12.296 1.00 62.30 O ATOM 194 CB GLU A 13 0.328 -17.248 -11.304 1.00 61.51 C ATOM 195 CG GLU A 13 0.881 -17.154 -12.716 1.00 51.12 C ATOM 196 CD GLU A 13 1.471 -18.464 -13.201 1.00 31.14 C ATOM 197 OE1 GLU A 13 2.557 -18.433 -13.816 1.00 62.22 O ATOM 198 OE2 GLU A 13 0.847 -19.520 -12.965 1.00 11.32 O ATOM 0 H GLU A 13 -1.870 -16.029 -12.730 1.00 12.34 H new ATOM 0 HA GLU A 13 -0.993 -16.254 -9.931 1.00 10.00 H new ATOM 0 HB2 GLU A 13 1.151 -17.163 -10.594 1.00 61.51 H new ATOM 0 HB3 GLU A 13 -0.115 -18.234 -11.161 1.00 61.51 H new ATOM 0 HG2 GLU A 13 0.085 -16.845 -13.394 1.00 51.12 H new ATOM 0 HG3 GLU A 13 1.647 -16.380 -12.751 1.00 51.12 H new ATOM 205 N CYS A 14 0.594 -14.275 -10.255 1.00 53.13 N ATOM 206 CA CYS A 14 1.204 -12.956 -10.369 1.00 43.02 C ATOM 207 C CYS A 14 2.721 -13.045 -10.228 1.00 42.25 C ATOM 208 O CYS A 14 3.245 -13.967 -9.604 1.00 63.51 O ATOM 209 CB CYS A 14 0.637 -12.015 -9.305 1.00 54.52 C ATOM 210 SG CYS A 14 0.825 -10.246 -9.700 1.00 73.25 S ATOM 0 H CYS A 14 0.780 -14.751 -9.372 1.00 53.13 H new ATOM 0 HA CYS A 14 0.970 -12.559 -11.357 1.00 43.02 H new ATOM 0 HB2 CYS A 14 -0.422 -12.235 -9.168 1.00 54.52 H new ATOM 0 HB3 CYS A 14 1.131 -12.219 -8.355 1.00 54.52 H new ATOM 370 N PHE A 25 6.977 -16.111 -9.633 1.00 31.45 N ATOM 371 CA PHE A 25 5.558 -16.243 -9.941 1.00 33.32 C ATOM 372 C PHE A 25 4.853 -17.108 -8.899 1.00 51.44 C ATOM 373 O PHE A 25 5.452 -18.017 -8.324 1.00 74.14 O ATOM 374 CB PHE A 25 5.371 -16.849 -11.334 1.00 12.35 C ATOM 375 CG PHE A 25 5.780 -18.291 -11.420 1.00 64.20 C ATOM 376 CD1 PHE A 25 4.835 -19.300 -11.334 1.00 33.11 C ATOM 377 CD2 PHE A 25 7.111 -18.638 -11.587 1.00 65.20 C ATOM 378 CE1 PHE A 25 5.208 -20.628 -11.413 1.00 63.54 C ATOM 379 CE2 PHE A 25 7.491 -19.965 -11.668 1.00 11.33 C ATOM 380 CZ PHE A 25 6.538 -20.961 -11.580 1.00 23.14 C ATOM 0 HA PHE A 25 5.114 -15.248 -9.922 1.00 33.32 H new ATOM 0 HB2 PHE A 25 4.324 -16.759 -11.623 1.00 12.35 H new ATOM 0 HB3 PHE A 25 5.951 -16.271 -12.054 1.00 12.35 H new ATOM 0 HD1 PHE A 25 3.794 -19.045 -11.204 1.00 33.11 H new ATOM 0 HD2 PHE A 25 7.860 -17.863 -11.655 1.00 65.20 H new ATOM 0 HE1 PHE A 25 4.461 -21.405 -11.344 1.00 63.54 H new ATOM 0 HE2 PHE A 25 8.532 -20.222 -11.800 1.00 11.33 H new ATOM 0 HZ PHE A 25 6.832 -21.998 -11.642 1.00 23.14 H new ATOM 390 N ILE A 26 3.578 -16.816 -8.662 1.00 65.20 N ATOM 391 CA ILE A 26 2.792 -17.566 -7.691 1.00 31.32 C ATOM 392 C ILE A 26 1.338 -17.683 -8.134 1.00 74.41 C ATOM 393 O ILE A 26 0.679 -16.681 -8.414 1.00 64.31 O ATOM 394 CB ILE A 26 2.841 -16.910 -6.299 1.00 3.43 C ATOM 395 CG1 ILE A 26 1.998 -17.709 -5.303 1.00 61.23 C ATOM 396 CG2 ILE A 26 2.357 -15.469 -6.375 1.00 34.51 C ATOM 397 CD1 ILE A 26 2.432 -19.152 -5.165 1.00 43.44 C ATOM 0 H ILE A 26 3.068 -16.066 -9.129 1.00 65.20 H new ATOM 0 HA ILE A 26 3.233 -18.561 -7.630 1.00 31.32 H new ATOM 0 HB ILE A 26 3.874 -16.908 -5.951 1.00 3.43 H new ATOM 0 HG12 ILE A 26 2.050 -17.227 -4.327 1.00 61.23 H new ATOM 0 HG13 ILE A 26 0.955 -17.680 -5.617 1.00 61.23 H new ATOM 0 HG21 ILE A 26 2.397 -15.019 -5.383 1.00 34.51 H new ATOM 0 HG22 ILE A 26 2.996 -14.906 -7.055 1.00 34.51 H new ATOM 0 HG23 ILE A 26 1.330 -15.449 -6.741 1.00 34.51 H new ATOM 0 HD11 ILE A 26 1.791 -19.657 -4.443 1.00 43.44 H new ATOM 0 HD12 ILE A 26 2.353 -19.650 -6.132 1.00 43.44 H new ATOM 0 HD13 ILE A 26 3.466 -19.190 -4.821 1.00 43.44 H new ATOM 409 N LYS A 27 0.840 -18.914 -8.194 1.00 64.21 N ATOM 410 CA LYS A 27 -0.538 -19.164 -8.600 1.00 25.31 C ATOM 411 C LYS A 27 -1.480 -19.084 -7.403 1.00 72.14 C ATOM 412 O LYS A 27 -1.121 -19.470 -6.290 1.00 53.24 O ATOM 413 CB LYS A 27 -0.654 -20.538 -9.263 1.00 70.53 C ATOM 414 CG LYS A 27 -0.561 -21.696 -8.285 1.00 22.24 C ATOM 415 CD LYS A 27 -1.937 -22.173 -7.852 1.00 72.13 C ATOM 416 CE LYS A 27 -2.206 -23.596 -8.318 1.00 24.15 C ATOM 417 NZ LYS A 27 -2.458 -23.662 -9.784 1.00 21.03 N ATOM 0 H LYS A 27 1.371 -19.755 -7.966 1.00 64.21 H new ATOM 0 HA LYS A 27 -0.825 -18.396 -9.318 1.00 25.31 H new ATOM 0 HB2 LYS A 27 -1.605 -20.597 -9.793 1.00 70.53 H new ATOM 0 HB3 LYS A 27 0.134 -20.640 -10.009 1.00 70.53 H new ATOM 0 HG2 LYS A 27 -0.018 -22.521 -8.747 1.00 22.24 H new ATOM 0 HG3 LYS A 27 0.011 -21.389 -7.409 1.00 22.24 H new ATOM 0 HD2 LYS A 27 -2.015 -22.124 -6.766 1.00 72.13 H new ATOM 0 HD3 LYS A 27 -2.698 -21.506 -8.257 1.00 72.13 H new ATOM 0 HE2 LYS A 27 -1.353 -24.227 -8.067 1.00 24.15 H new ATOM 0 HE3 LYS A 27 -3.067 -23.996 -7.783 1.00 24.15 H new ATOM 0 HZ1 LYS A 27 -2.637 -24.648 -10.061 1.00 21.03 H new ATOM 0 HZ2 LYS A 27 -3.287 -23.080 -10.020 1.00 21.03 H new ATOM 0 HZ3 LYS A 27 -1.626 -23.304 -10.296 1.00 21.03 H new ATOM 431 N CYS A 28 -2.688 -18.583 -7.640 1.00 3.51 N ATOM 432 CA CYS A 28 -3.683 -18.453 -6.583 1.00 1.35 C ATOM 433 C CYS A 28 -4.919 -19.292 -6.893 1.00 52.41 C ATOM 434 O CYS A 28 -5.354 -19.401 -8.040 1.00 0.22 O ATOM 435 CB CYS A 28 -4.080 -16.986 -6.404 1.00 50.15 C ATOM 436 SG CYS A 28 -2.670 -15.833 -6.370 1.00 11.13 S ATOM 0 H CYS A 28 -3.001 -18.260 -8.556 1.00 3.51 H new ATOM 0 HA CYS A 28 -3.241 -18.818 -5.656 1.00 1.35 H new ATOM 0 HB2 CYS A 28 -4.750 -16.700 -7.215 1.00 50.15 H new ATOM 0 HB3 CYS A 28 -4.642 -16.883 -5.476 1.00 50.15 H new ATOM 441 N PRO A 29 -5.500 -19.899 -5.848 1.00 0.14 N ATOM 442 CA PRO A 29 -6.694 -20.738 -5.983 1.00 14.21 C ATOM 443 C PRO A 29 -7.938 -19.925 -6.327 1.00 1.03 C ATOM 444 O PRO A 29 -7.842 -18.774 -6.753 1.00 42.10 O ATOM 445 CB PRO A 29 -6.838 -21.376 -4.599 1.00 14.31 C ATOM 446 CG PRO A 29 -6.166 -20.424 -3.671 1.00 45.12 C ATOM 447 CD PRO A 29 -5.036 -19.813 -4.453 1.00 3.31 C ATOM 0 HA PRO A 29 -6.594 -21.461 -6.792 1.00 14.21 H new ATOM 0 HB2 PRO A 29 -7.886 -21.514 -4.334 1.00 14.31 H new ATOM 0 HB3 PRO A 29 -6.369 -22.359 -4.566 1.00 14.31 H new ATOM 0 HG2 PRO A 29 -6.861 -19.658 -3.326 1.00 45.12 H new ATOM 0 HG3 PRO A 29 -5.794 -20.939 -2.785 1.00 45.12 H new ATOM 0 HD2 PRO A 29 -4.852 -18.781 -4.154 1.00 3.31 H new ATOM 0 HD3 PRO A 29 -4.104 -20.359 -4.305 1.00 3.31 H new ATOM 455 N LYS A 30 -9.106 -20.530 -6.139 1.00 24.45 N ATOM 456 CA LYS A 30 -10.369 -19.863 -6.427 1.00 14.22 C ATOM 457 C LYS A 30 -11.093 -19.488 -5.138 1.00 34.24 C ATOM 458 O LYS A 30 -12.266 -19.113 -5.159 1.00 3.51 O ATOM 459 CB LYS A 30 -11.262 -20.764 -7.282 1.00 74.33 C ATOM 460 CG LYS A 30 -10.841 -20.831 -8.740 1.00 23.41 C ATOM 461 CD LYS A 30 -12.018 -20.602 -9.672 1.00 75.23 C ATOM 462 CE LYS A 30 -12.159 -19.134 -10.042 1.00 51.41 C ATOM 463 NZ LYS A 30 -13.246 -18.469 -9.271 1.00 72.11 N ATOM 0 H LYS A 30 -9.203 -21.483 -5.788 1.00 24.45 H new ATOM 0 HA LYS A 30 -10.150 -18.949 -6.979 1.00 14.22 H new ATOM 0 HB2 LYS A 30 -11.255 -21.771 -6.864 1.00 74.33 H new ATOM 0 HB3 LYS A 30 -12.289 -20.403 -7.225 1.00 74.33 H new ATOM 0 HG2 LYS A 30 -10.073 -20.082 -8.932 1.00 23.41 H new ATOM 0 HG3 LYS A 30 -10.396 -21.804 -8.947 1.00 23.41 H new ATOM 0 HD2 LYS A 30 -11.888 -21.195 -10.577 1.00 75.23 H new ATOM 0 HD3 LYS A 30 -12.935 -20.947 -9.194 1.00 75.23 H new ATOM 0 HE2 LYS A 30 -11.216 -18.621 -9.856 1.00 51.41 H new ATOM 0 HE3 LYS A 30 -12.365 -19.047 -11.109 1.00 51.41 H new ATOM 0 HZ1 LYS A 30 -13.310 -17.470 -9.552 1.00 72.11 H new ATOM 0 HZ2 LYS A 30 -14.151 -18.943 -9.468 1.00 72.11 H new ATOM 0 HZ3 LYS A 30 -13.037 -18.530 -8.254 1.00 72.11 H new ATOM 477 N PHE A 31 -10.387 -19.592 -4.016 1.00 54.44 N ATOM 478 CA PHE A 31 -10.963 -19.263 -2.718 1.00 31.05 C ATOM 479 C PHE A 31 -10.831 -17.771 -2.426 1.00 22.23 C ATOM 480 O PHE A 31 -10.180 -17.037 -3.170 1.00 21.52 O ATOM 481 CB PHE A 31 -10.280 -20.073 -1.614 1.00 3.34 C ATOM 482 CG PHE A 31 -11.225 -20.551 -0.549 1.00 3.04 C ATOM 483 CD1 PHE A 31 -12.301 -21.361 -0.872 1.00 14.21 C ATOM 484 CD2 PHE A 31 -11.036 -20.190 0.776 1.00 75.20 C ATOM 485 CE1 PHE A 31 -13.173 -21.803 0.106 1.00 43.02 C ATOM 486 CE2 PHE A 31 -11.904 -20.630 1.758 1.00 51.31 C ATOM 487 CZ PHE A 31 -12.974 -21.436 1.422 1.00 12.03 C ATOM 0 H PHE A 31 -9.416 -19.901 -3.980 1.00 54.44 H new ATOM 0 HA PHE A 31 -12.023 -19.517 -2.744 1.00 31.05 H new ATOM 0 HB2 PHE A 31 -9.783 -20.934 -2.061 1.00 3.34 H new ATOM 0 HB3 PHE A 31 -9.505 -19.462 -1.153 1.00 3.34 H new ATOM 0 HD1 PHE A 31 -12.461 -21.651 -1.900 1.00 14.21 H new ATOM 0 HD2 PHE A 31 -10.202 -19.558 1.044 1.00 75.20 H new ATOM 0 HE1 PHE A 31 -14.008 -22.434 -0.159 1.00 43.02 H new ATOM 0 HE2 PHE A 31 -11.745 -20.344 2.787 1.00 51.31 H new ATOM 0 HZ PHE A 31 -13.654 -21.779 2.188 1.00 12.03 H new ATOM 497 N ASP A 32 -11.453 -17.330 -1.338 1.00 53.13 N ATOM 498 CA ASP A 32 -11.406 -15.926 -0.947 1.00 4.13 C ATOM 499 C ASP A 32 -9.965 -15.467 -0.743 1.00 31.45 C ATOM 500 O ASP A 32 -9.079 -16.275 -0.467 1.00 34.52 O ATOM 501 CB ASP A 32 -12.211 -15.704 0.335 1.00 60.25 C ATOM 502 CG ASP A 32 -13.673 -15.415 0.057 1.00 71.34 C ATOM 503 OD1 ASP A 32 -14.434 -16.377 -0.180 1.00 63.23 O ATOM 504 OD2 ASP A 32 -14.057 -14.227 0.077 1.00 61.31 O ATOM 0 H ASP A 32 -11.996 -17.924 -0.711 1.00 53.13 H new ATOM 0 HA ASP A 32 -11.847 -15.336 -1.750 1.00 4.13 H new ATOM 0 HB2 ASP A 32 -12.132 -16.588 0.968 1.00 60.25 H new ATOM 0 HB3 ASP A 32 -11.779 -14.873 0.893 1.00 60.25 H new ATOM 509 N ASN A 33 -9.739 -14.165 -0.881 1.00 63.11 N ATOM 510 CA ASN A 33 -8.405 -13.599 -0.714 1.00 31.05 C ATOM 511 C ASN A 33 -7.395 -14.313 -1.606 1.00 61.23 C ATOM 512 O ASN A 33 -6.191 -14.280 -1.351 1.00 20.44 O ATOM 513 CB ASN A 33 -7.968 -13.696 0.749 1.00 4.44 C ATOM 514 CG ASN A 33 -6.736 -12.860 1.041 1.00 12.20 C ATOM 515 OD1 ASN A 33 -6.217 -12.171 0.162 1.00 35.12 O ATOM 516 ND2 ASN A 33 -6.262 -12.917 2.280 1.00 33.22 N ATOM 0 H ASN A 33 -10.462 -13.482 -1.108 1.00 63.11 H new ATOM 0 HA ASN A 33 -8.443 -12.550 -1.007 1.00 31.05 H new ATOM 0 HB2 ASN A 33 -8.786 -13.370 1.392 1.00 4.44 H new ATOM 0 HB3 ASN A 33 -7.764 -14.738 0.996 1.00 4.44 H new ATOM 0 HD21 ASN A 33 -5.436 -12.376 2.535 1.00 33.22 H new ATOM 0 HD22 ASN A 33 -6.724 -13.502 2.976 1.00 33.22 H new ATOM 523 N LYS A 34 -7.893 -14.958 -2.656 1.00 31.02 N ATOM 524 CA LYS A 34 -7.036 -15.679 -3.589 1.00 63.10 C ATOM 525 C LYS A 34 -7.550 -15.541 -5.018 1.00 43.44 C ATOM 526 O LYS A 34 -7.414 -16.457 -5.830 1.00 5.41 O ATOM 527 CB LYS A 34 -6.959 -17.158 -3.204 1.00 71.44 C ATOM 528 CG LYS A 34 -6.024 -17.437 -2.040 1.00 41.53 C ATOM 529 CD LYS A 34 -6.626 -18.437 -1.068 1.00 61.32 C ATOM 530 CE LYS A 34 -6.339 -18.054 0.375 1.00 24.24 C ATOM 531 NZ LYS A 34 -6.362 -19.238 1.279 1.00 41.14 N ATOM 0 H LYS A 34 -8.887 -14.996 -2.882 1.00 31.02 H new ATOM 0 HA LYS A 34 -6.038 -15.244 -3.537 1.00 63.10 H new ATOM 0 HB2 LYS A 34 -7.958 -17.511 -2.949 1.00 71.44 H new ATOM 0 HB3 LYS A 34 -6.630 -17.733 -4.069 1.00 71.44 H new ATOM 0 HG2 LYS A 34 -5.076 -17.821 -2.418 1.00 41.53 H new ATOM 0 HG3 LYS A 34 -5.805 -16.506 -1.517 1.00 41.53 H new ATOM 0 HD2 LYS A 34 -7.703 -18.493 -1.223 1.00 61.32 H new ATOM 0 HD3 LYS A 34 -6.223 -19.429 -1.269 1.00 61.32 H new ATOM 0 HE2 LYS A 34 -5.364 -17.570 0.435 1.00 24.24 H new ATOM 0 HE3 LYS A 34 -7.077 -17.326 0.711 1.00 24.24 H new ATOM 0 HZ1 LYS A 34 -6.162 -18.935 2.253 1.00 41.14 H new ATOM 0 HZ2 LYS A 34 -7.300 -19.685 1.241 1.00 41.14 H new ATOM 0 HZ3 LYS A 34 -5.640 -19.922 0.974 1.00 41.14 H new ATOM 545 N LYS A 35 -8.140 -14.389 -5.321 1.00 61.31 N ATOM 546 CA LYS A 35 -8.672 -14.129 -6.653 1.00 51.24 C ATOM 547 C LYS A 35 -7.608 -13.509 -7.553 1.00 4.32 C ATOM 548 O LYS A 35 -6.715 -12.804 -7.081 1.00 13.43 O ATOM 549 CB LYS A 35 -9.886 -13.201 -6.568 1.00 31.04 C ATOM 550 CG LYS A 35 -9.522 -11.729 -6.486 1.00 1.34 C ATOM 551 CD LYS A 35 -10.756 -10.857 -6.328 1.00 13.12 C ATOM 552 CE LYS A 35 -10.941 -9.932 -7.521 1.00 15.21 C ATOM 553 NZ LYS A 35 -11.941 -8.863 -7.244 1.00 44.21 N ATOM 0 H LYS A 35 -8.262 -13.621 -4.661 1.00 61.31 H new ATOM 0 HA LYS A 35 -8.979 -15.081 -7.086 1.00 51.24 H new ATOM 0 HB2 LYS A 35 -10.518 -13.362 -7.441 1.00 31.04 H new ATOM 0 HB3 LYS A 35 -10.478 -13.470 -5.693 1.00 31.04 H new ATOM 0 HG2 LYS A 35 -8.850 -11.566 -5.643 1.00 1.34 H new ATOM 0 HG3 LYS A 35 -8.981 -11.436 -7.386 1.00 1.34 H new ATOM 0 HD2 LYS A 35 -11.637 -11.489 -6.216 1.00 13.12 H new ATOM 0 HD3 LYS A 35 -10.670 -10.265 -5.417 1.00 13.12 H new ATOM 0 HE2 LYS A 35 -9.985 -9.477 -7.779 1.00 15.21 H new ATOM 0 HE3 LYS A 35 -11.261 -10.514 -8.385 1.00 15.21 H new ATOM 0 HZ1 LYS A 35 -12.039 -8.254 -8.081 1.00 44.21 H new ATOM 0 HZ2 LYS A 35 -12.860 -9.296 -7.022 1.00 44.21 H new ATOM 0 HZ3 LYS A 35 -11.623 -8.292 -6.435 1.00 44.21 H new ATOM 567 N CYS A 36 -7.708 -13.774 -8.851 1.00 33.51 N ATOM 568 CA CYS A 36 -6.755 -13.242 -9.817 1.00 73.01 C ATOM 569 C CYS A 36 -7.469 -12.434 -10.897 1.00 74.41 C ATOM 570 O CYS A 36 -8.538 -12.820 -11.373 1.00 65.43 O ATOM 571 CB CYS A 36 -5.958 -14.380 -10.459 1.00 12.53 C ATOM 572 SG CYS A 36 -4.198 -13.995 -10.727 1.00 40.43 S ATOM 0 H CYS A 36 -8.441 -14.355 -9.258 1.00 33.51 H new ATOM 0 HA CYS A 36 -6.069 -12.581 -9.287 1.00 73.01 H new ATOM 0 HB2 CYS A 36 -6.033 -15.264 -9.826 1.00 12.53 H new ATOM 0 HB3 CYS A 36 -6.413 -14.633 -11.416 1.00 12.53 H new ATOM 577 N THR A 37 -6.872 -11.310 -11.280 1.00 62.32 N ATOM 578 CA THR A 37 -7.450 -10.447 -12.303 1.00 22.54 C ATOM 579 C THR A 37 -6.410 -10.062 -13.349 1.00 73.41 C ATOM 580 O THR A 37 -5.289 -10.571 -13.342 1.00 50.21 O ATOM 581 CB THR A 37 -8.041 -9.165 -11.687 1.00 73.41 C ATOM 582 OG1 THR A 37 -8.302 -9.366 -10.293 1.00 61.24 O ATOM 583 CG2 THR A 37 -9.327 -8.768 -12.396 1.00 41.25 C ATOM 0 H THR A 37 -5.988 -10.976 -10.897 1.00 62.32 H new ATOM 0 HA THR A 37 -8.249 -11.014 -12.781 1.00 22.54 H new ATOM 0 HB THR A 37 -7.314 -8.362 -11.808 1.00 73.41 H new ATOM 0 HG1 THR A 37 -8.676 -8.546 -9.909 1.00 61.24 H new ATOM 0 HG21 THR A 37 -9.726 -7.860 -11.944 1.00 41.25 H new ATOM 0 HG22 THR A 37 -9.120 -8.588 -13.451 1.00 41.25 H new ATOM 0 HG23 THR A 37 -10.057 -9.572 -12.302 1.00 41.25 H new ATOM 591 N LYS A 38 -6.789 -9.160 -14.248 1.00 61.42 N ATOM 592 CA LYS A 38 -5.889 -8.705 -15.301 1.00 50.41 C ATOM 593 C LYS A 38 -4.516 -8.360 -14.732 1.00 72.42 C ATOM 594 O LYS A 38 -4.393 -7.990 -13.565 1.00 3.13 O ATOM 595 CB LYS A 38 -6.479 -7.484 -16.012 1.00 21.24 C ATOM 596 CG LYS A 38 -6.538 -7.630 -17.522 1.00 42.44 C ATOM 597 CD LYS A 38 -7.129 -6.393 -18.179 1.00 34.52 C ATOM 598 CE LYS A 38 -8.586 -6.198 -17.788 1.00 11.34 C ATOM 599 NZ LYS A 38 -8.749 -5.110 -16.784 1.00 35.13 N ATOM 0 H LYS A 38 -7.714 -8.730 -14.268 1.00 61.42 H new ATOM 0 HA LYS A 38 -5.772 -9.516 -16.020 1.00 50.41 H new ATOM 0 HB2 LYS A 38 -7.485 -7.304 -15.633 1.00 21.24 H new ATOM 0 HB3 LYS A 38 -5.883 -6.606 -15.763 1.00 21.24 H new ATOM 0 HG2 LYS A 38 -5.535 -7.806 -17.911 1.00 42.44 H new ATOM 0 HG3 LYS A 38 -7.138 -8.503 -17.781 1.00 42.44 H new ATOM 0 HD2 LYS A 38 -6.552 -5.515 -17.889 1.00 34.52 H new ATOM 0 HD3 LYS A 38 -7.050 -6.482 -19.263 1.00 34.52 H new ATOM 0 HE2 LYS A 38 -9.172 -5.963 -18.676 1.00 11.34 H new ATOM 0 HE3 LYS A 38 -8.981 -7.129 -17.382 1.00 11.34 H new ATOM 0 HZ1 LYS A 38 -9.717 -5.130 -16.405 1.00 35.13 H new ATOM 0 HZ2 LYS A 38 -8.071 -5.249 -16.008 1.00 35.13 H new ATOM 0 HZ3 LYS A 38 -8.573 -4.190 -17.237 1.00 35.13 H new ATOM 613 N ASP A 39 -3.488 -8.484 -15.565 1.00 12.15 N ATOM 614 CA ASP A 39 -2.124 -8.183 -15.145 1.00 33.31 C ATOM 615 C ASP A 39 -1.982 -6.711 -14.773 1.00 13.32 C ATOM 616 O ASP A 39 -1.470 -6.377 -13.705 1.00 40.24 O ATOM 617 CB ASP A 39 -1.136 -8.539 -16.257 1.00 1.14 C ATOM 618 CG ASP A 39 -0.748 -7.336 -17.093 1.00 54.54 C ATOM 619 OD1 ASP A 39 0.345 -6.778 -16.861 1.00 70.11 O ATOM 620 OD2 ASP A 39 -1.538 -6.952 -17.981 1.00 40.32 O ATOM 0 H ASP A 39 -3.573 -8.791 -16.534 1.00 12.15 H new ATOM 0 HA ASP A 39 -1.900 -8.784 -14.264 1.00 33.31 H new ATOM 0 HB2 ASP A 39 -0.240 -8.976 -15.817 1.00 1.14 H new ATOM 0 HB3 ASP A 39 -1.577 -9.299 -16.902 1.00 1.14 H new ATOM 625 N ASN A 40 -2.439 -5.834 -15.662 1.00 21.33 N ATOM 626 CA ASN A 40 -2.361 -4.397 -15.427 1.00 52.03 C ATOM 627 C ASN A 40 -3.557 -3.913 -14.612 1.00 63.31 C ATOM 628 O ASN A 40 -3.616 -2.753 -14.206 1.00 64.54 O ATOM 629 CB ASN A 40 -2.299 -3.645 -16.758 1.00 54.22 C ATOM 630 CG ASN A 40 -0.887 -3.230 -17.123 1.00 20.01 C ATOM 631 OD1 ASN A 40 -0.672 -2.174 -17.717 1.00 53.53 O ATOM 632 ND2 ASN A 40 0.084 -4.063 -16.767 1.00 44.33 N ATOM 0 H ASN A 40 -2.867 -6.094 -16.551 1.00 21.33 H new ATOM 0 HA ASN A 40 -1.452 -4.195 -14.860 1.00 52.03 H new ATOM 0 HB2 ASN A 40 -2.705 -4.277 -17.548 1.00 54.22 H new ATOM 0 HB3 ASN A 40 -2.932 -2.759 -16.701 1.00 54.22 H new ATOM 0 HD21 ASN A 40 1.055 -3.838 -16.985 1.00 44.33 H new ATOM 0 HD22 ASN A 40 -0.141 -4.928 -16.276 1.00 44.33 H new ATOM 639 N ASN A 41 -4.507 -4.812 -14.376 1.00 13.30 N ATOM 640 CA ASN A 41 -5.702 -4.477 -13.609 1.00 42.10 C ATOM 641 C ASN A 41 -5.330 -3.824 -12.281 1.00 33.31 C ATOM 642 O ASN A 41 -5.259 -2.600 -12.177 1.00 4.45 O ATOM 643 CB ASN A 41 -6.540 -5.732 -13.357 1.00 4.03 C ATOM 644 CG ASN A 41 -7.654 -5.492 -12.357 1.00 13.30 C ATOM 645 OD1 ASN A 41 -8.609 -4.766 -12.637 1.00 63.32 O ATOM 646 ND2 ASN A 41 -7.538 -6.101 -11.183 1.00 64.30 N ATOM 0 H ASN A 41 -4.473 -5.777 -14.704 1.00 13.30 H new ATOM 0 HA ASN A 41 -6.290 -3.767 -14.190 1.00 42.10 H new ATOM 0 HB2 ASN A 41 -6.969 -6.075 -14.299 1.00 4.03 H new ATOM 0 HB3 ASN A 41 -5.893 -6.530 -12.992 1.00 4.03 H new ATOM 0 HD21 ASN A 41 -8.257 -5.976 -10.470 1.00 64.30 H new ATOM 0 HD22 ASN A 41 -6.730 -6.694 -10.994 1.00 64.30 H new ATOM 653 N LYS A 42 -5.094 -4.651 -11.268 1.00 13.44 N ATOM 654 CA LYS A 42 -4.728 -4.156 -9.946 1.00 31.13 C ATOM 655 C LYS A 42 -3.945 -5.209 -9.168 1.00 71.44 C ATOM 656 O LYS A 42 -4.129 -5.369 -7.961 1.00 44.42 O ATOM 657 CB LYS A 42 -5.981 -3.756 -9.163 1.00 42.12 C ATOM 658 CG LYS A 42 -6.581 -2.434 -9.611 1.00 31.35 C ATOM 659 CD LYS A 42 -7.493 -1.847 -8.546 1.00 24.10 C ATOM 660 CE LYS A 42 -8.822 -2.583 -8.483 1.00 52.00 C ATOM 661 NZ LYS A 42 -9.969 -1.683 -8.787 1.00 12.04 N ATOM 0 H LYS A 42 -5.150 -5.667 -11.337 1.00 13.44 H new ATOM 0 HA LYS A 42 -4.093 -3.280 -10.077 1.00 31.13 H new ATOM 0 HB2 LYS A 42 -6.731 -4.540 -9.268 1.00 42.12 H new ATOM 0 HB3 LYS A 42 -5.733 -3.692 -8.104 1.00 42.12 H new ATOM 0 HG2 LYS A 42 -5.782 -1.728 -9.836 1.00 31.35 H new ATOM 0 HG3 LYS A 42 -7.144 -2.582 -10.532 1.00 31.35 H new ATOM 0 HD2 LYS A 42 -7.001 -1.899 -7.575 1.00 24.10 H new ATOM 0 HD3 LYS A 42 -7.670 -0.792 -8.758 1.00 24.10 H new ATOM 0 HE2 LYS A 42 -8.812 -3.411 -9.192 1.00 52.00 H new ATOM 0 HE3 LYS A 42 -8.952 -3.014 -7.490 1.00 52.00 H new ATOM 0 HZ1 LYS A 42 -10.857 -2.222 -8.734 1.00 12.04 H new ATOM 0 HZ2 LYS A 42 -9.994 -0.906 -8.096 1.00 12.04 H new ATOM 0 HZ3 LYS A 42 -9.859 -1.291 -9.744 1.00 12.04 H new ATOM 675 N CYS A 43 -3.071 -5.926 -9.867 1.00 41.43 N ATOM 676 CA CYS A 43 -2.259 -6.963 -9.243 1.00 62.12 C ATOM 677 C CYS A 43 -1.092 -6.351 -8.473 1.00 14.02 C ATOM 678 O CYS A 43 -0.351 -5.521 -9.001 1.00 34.10 O ATOM 679 CB CYS A 43 -1.732 -7.933 -10.302 1.00 63.51 C ATOM 680 SG CYS A 43 -0.336 -8.961 -9.740 1.00 53.12 S ATOM 0 H CYS A 43 -2.907 -5.807 -10.867 1.00 41.43 H new ATOM 0 HA CYS A 43 -2.889 -7.509 -8.540 1.00 62.12 H new ATOM 0 HB2 CYS A 43 -2.546 -8.586 -10.619 1.00 63.51 H new ATOM 0 HB3 CYS A 43 -1.421 -7.364 -11.178 1.00 63.51 H new ATOM 685 N THR A 44 -0.935 -6.767 -7.220 1.00 2.52 N ATOM 686 CA THR A 44 0.140 -6.260 -6.376 1.00 12.41 C ATOM 687 C THR A 44 0.605 -7.318 -5.383 1.00 21.32 C ATOM 688 O THR A 44 -0.096 -8.298 -5.130 1.00 54.01 O ATOM 689 CB THR A 44 -0.300 -5.003 -5.601 1.00 4.00 C ATOM 690 OG1 THR A 44 -1.728 -4.900 -5.605 1.00 2.43 O ATOM 691 CG2 THR A 44 0.306 -3.750 -6.214 1.00 42.43 C ATOM 0 H THR A 44 -1.539 -7.454 -6.767 1.00 2.52 H new ATOM 0 HA THR A 44 0.966 -6.000 -7.038 1.00 12.41 H new ATOM 0 HB THR A 44 0.054 -5.093 -4.574 1.00 4.00 H new ATOM 0 HG1 THR A 44 -2.000 -4.100 -5.109 1.00 2.43 H new ATOM 0 HG21 THR A 44 -0.019 -2.875 -5.650 1.00 42.43 H new ATOM 0 HG22 THR A 44 1.393 -3.819 -6.182 1.00 42.43 H new ATOM 0 HG23 THR A 44 -0.022 -3.656 -7.249 1.00 42.43 H new ATOM 699 N VAL A 45 1.793 -7.115 -4.821 1.00 34.10 N ATOM 700 CA VAL A 45 2.351 -8.052 -3.853 1.00 51.13 C ATOM 701 C VAL A 45 2.247 -7.503 -2.435 1.00 22.54 C ATOM 702 O VAL A 45 2.760 -6.425 -2.136 1.00 4.11 O ATOM 703 CB VAL A 45 3.826 -8.367 -4.164 1.00 3.33 C ATOM 704 CG1 VAL A 45 4.657 -7.093 -4.156 1.00 43.33 C ATOM 705 CG2 VAL A 45 4.376 -9.377 -3.168 1.00 72.32 C ATOM 0 H VAL A 45 2.387 -6.310 -5.020 1.00 34.10 H new ATOM 0 HA VAL A 45 1.768 -8.970 -3.927 1.00 51.13 H new ATOM 0 HB VAL A 45 3.884 -8.804 -5.161 1.00 3.33 H new ATOM 0 HG11 VAL A 45 5.696 -7.335 -4.378 1.00 43.33 H new ATOM 0 HG12 VAL A 45 4.276 -6.405 -4.911 1.00 43.33 H new ATOM 0 HG13 VAL A 45 4.595 -6.624 -3.174 1.00 43.33 H new ATOM 0 HG21 VAL A 45 5.419 -9.588 -3.403 1.00 72.32 H new ATOM 0 HG22 VAL A 45 4.306 -8.969 -2.160 1.00 72.32 H new ATOM 0 HG23 VAL A 45 3.797 -10.299 -3.227 1.00 72.32 H new ATOM 715 N ASP A 46 1.581 -8.253 -1.564 1.00 33.22 N ATOM 716 CA ASP A 46 1.411 -7.843 -0.175 1.00 33.34 C ATOM 717 C ASP A 46 1.555 -9.036 0.765 1.00 33.04 C ATOM 718 O ASP A 46 1.094 -10.138 0.464 1.00 0.32 O ATOM 719 CB ASP A 46 0.044 -7.186 0.022 1.00 52.43 C ATOM 720 CG ASP A 46 -0.187 -6.033 -0.936 1.00 2.13 C ATOM 721 OD1 ASP A 46 0.105 -4.879 -0.557 1.00 12.02 O ATOM 722 OD2 ASP A 46 -0.658 -6.285 -2.064 1.00 52.31 O ATOM 0 H ASP A 46 1.150 -9.148 -1.795 1.00 33.22 H new ATOM 0 HA ASP A 46 2.191 -7.119 0.062 1.00 33.34 H new ATOM 0 HB2 ASP A 46 -0.738 -7.932 -0.117 1.00 52.43 H new ATOM 0 HB3 ASP A 46 -0.038 -6.825 1.047 1.00 52.43 H new ATOM 727 N THR A 47 2.199 -8.810 1.906 1.00 15.44 N ATOM 728 CA THR A 47 2.406 -9.865 2.890 1.00 73.24 C ATOM 729 C THR A 47 2.003 -9.403 4.285 1.00 23.25 C ATOM 730 O THR A 47 2.072 -10.169 5.247 1.00 3.23 O ATOM 731 CB THR A 47 3.875 -10.326 2.918 1.00 61.54 C ATOM 732 OG1 THR A 47 4.653 -9.539 2.009 1.00 70.42 O ATOM 733 CG2 THR A 47 3.988 -11.798 2.547 1.00 54.41 C ATOM 0 H THR A 47 2.586 -7.905 2.171 1.00 15.44 H new ATOM 0 HA THR A 47 1.776 -10.703 2.592 1.00 73.24 H new ATOM 0 HB THR A 47 4.255 -10.193 3.931 1.00 61.54 H new ATOM 0 HG1 THR A 47 5.586 -9.837 2.034 1.00 70.42 H new ATOM 0 HG21 THR A 47 5.035 -12.101 2.574 1.00 54.41 H new ATOM 0 HG22 THR A 47 3.419 -12.397 3.258 1.00 54.41 H new ATOM 0 HG23 THR A 47 3.591 -11.952 1.543 1.00 54.41 H new ATOM 741 N TYR A 48 1.583 -8.148 4.389 1.00 13.54 N ATOM 742 CA TYR A 48 1.171 -7.583 5.669 1.00 14.00 C ATOM 743 C TYR A 48 -0.240 -8.036 6.035 1.00 4.53 C ATOM 744 O TYR A 48 -0.512 -8.389 7.182 1.00 41.52 O ATOM 745 CB TYR A 48 1.231 -6.055 5.620 1.00 63.45 C ATOM 746 CG TYR A 48 2.628 -5.499 5.783 1.00 72.22 C ATOM 747 CD1 TYR A 48 3.090 -5.083 7.025 1.00 12.14 C ATOM 748 CD2 TYR A 48 3.485 -5.389 4.695 1.00 73.12 C ATOM 749 CE1 TYR A 48 4.365 -4.573 7.179 1.00 33.54 C ATOM 750 CE2 TYR A 48 4.762 -4.882 4.840 1.00 74.42 C ATOM 751 CZ TYR A 48 5.197 -4.476 6.084 1.00 51.32 C ATOM 752 OH TYR A 48 6.468 -3.969 6.232 1.00 13.01 O ATOM 0 H TYR A 48 1.519 -7.502 3.603 1.00 13.54 H new ATOM 0 HA TYR A 48 1.859 -7.942 6.434 1.00 14.00 H new ATOM 0 HB2 TYR A 48 0.822 -5.714 4.669 1.00 63.45 H new ATOM 0 HB3 TYR A 48 0.593 -5.649 6.405 1.00 63.45 H new ATOM 0 HD1 TYR A 48 2.442 -5.159 7.885 1.00 12.14 H new ATOM 0 HD2 TYR A 48 3.147 -5.705 3.719 1.00 73.12 H new ATOM 0 HE1 TYR A 48 4.708 -4.252 8.152 1.00 33.54 H new ATOM 0 HE2 TYR A 48 5.416 -4.804 3.984 1.00 74.42 H new ATOM 0 HH TYR A 48 6.924 -3.970 5.364 1.00 13.01 H new ATOM 762 N ASN A 49 -1.133 -8.022 5.051 1.00 64.41 N ATOM 763 CA ASN A 49 -2.516 -8.431 5.268 1.00 25.31 C ATOM 764 C ASN A 49 -2.689 -9.924 5.007 1.00 62.44 C ATOM 765 O ASN A 49 -3.806 -10.440 5.012 1.00 24.21 O ATOM 766 CB ASN A 49 -3.454 -7.631 4.362 1.00 20.34 C ATOM 767 CG ASN A 49 -4.075 -6.446 5.076 1.00 2.10 C ATOM 768 OD1 ASN A 49 -3.689 -6.110 6.196 1.00 41.54 O ATOM 769 ND2 ASN A 49 -5.042 -5.807 4.429 1.00 14.42 N ATOM 0 H ASN A 49 -0.924 -7.732 4.096 1.00 64.41 H new ATOM 0 HA ASN A 49 -2.769 -8.231 6.309 1.00 25.31 H new ATOM 0 HB2 ASN A 49 -2.901 -7.278 3.492 1.00 20.34 H new ATOM 0 HB3 ASN A 49 -4.244 -8.285 3.994 1.00 20.34 H new ATOM 0 HD21 ASN A 49 -5.498 -5.002 4.859 1.00 14.42 H new ATOM 0 HD22 ASN A 49 -5.329 -6.121 3.502 1.00 14.42 H new ATOM 776 N ASN A 50 -1.575 -10.613 4.778 1.00 0.33 N ATOM 777 CA ASN A 50 -1.603 -12.047 4.515 1.00 52.12 C ATOM 778 C ASN A 50 -2.277 -12.341 3.178 1.00 71.10 C ATOM 779 O ASN A 50 -2.481 -13.499 2.816 1.00 60.42 O ATOM 780 CB ASN A 50 -2.337 -12.779 5.640 1.00 4.04 C ATOM 781 CG ASN A 50 -3.247 -13.875 5.120 1.00 1.25 C ATOM 782 OD1 ASN A 50 -2.863 -15.043 5.068 1.00 20.32 O ATOM 783 ND2 ASN A 50 -4.461 -13.501 4.732 1.00 4.04 N ATOM 0 H ASN A 50 -0.642 -10.201 4.769 1.00 0.33 H new ATOM 0 HA ASN A 50 -0.574 -12.403 4.470 1.00 52.12 H new ATOM 0 HB2 ASN A 50 -1.608 -13.211 6.325 1.00 4.04 H new ATOM 0 HB3 ASN A 50 -2.926 -12.062 6.212 1.00 4.04 H new ATOM 0 HD21 ASN A 50 -5.118 -14.194 4.373 1.00 4.04 H new ATOM 0 HD22 ASN A 50 -4.737 -12.521 4.793 1.00 4.04 H new ATOM 790 N ALA A 51 -2.620 -11.284 2.449 1.00 22.10 N ATOM 791 CA ALA A 51 -3.268 -11.429 1.151 1.00 0.45 C ATOM 792 C ALA A 51 -2.266 -11.848 0.081 1.00 11.10 C ATOM 793 O ALA A 51 -1.111 -11.423 0.097 1.00 23.34 O ATOM 794 CB ALA A 51 -3.953 -10.129 0.756 1.00 41.11 C ATOM 0 H ALA A 51 -2.460 -10.318 2.735 1.00 22.10 H new ATOM 0 HA ALA A 51 -4.020 -12.213 1.233 1.00 0.45 H new ATOM 0 HB1 ALA A 51 -4.433 -10.251 -0.215 1.00 41.11 H new ATOM 0 HB2 ALA A 51 -4.705 -9.872 1.502 1.00 41.11 H new ATOM 0 HB3 ALA A 51 -3.213 -9.331 0.697 1.00 41.11 H new ATOM 800 N VAL A 52 -2.716 -12.685 -0.849 1.00 1.42 N ATOM 801 CA VAL A 52 -1.859 -13.161 -1.928 1.00 24.24 C ATOM 802 C VAL A 52 -1.781 -12.142 -3.059 1.00 4.14 C ATOM 803 O VAL A 52 -2.668 -11.303 -3.215 1.00 34.33 O ATOM 804 CB VAL A 52 -2.362 -14.502 -2.494 1.00 20.33 C ATOM 805 CG1 VAL A 52 -3.640 -14.299 -3.293 1.00 41.32 C ATOM 806 CG2 VAL A 52 -1.287 -15.156 -3.349 1.00 20.35 C ATOM 0 H VAL A 52 -3.669 -13.047 -0.877 1.00 1.42 H new ATOM 0 HA VAL A 52 -0.866 -13.304 -1.503 1.00 24.24 H new ATOM 0 HB VAL A 52 -2.585 -15.167 -1.660 1.00 20.33 H new ATOM 0 HG11 VAL A 52 -3.980 -15.258 -3.685 1.00 41.32 H new ATOM 0 HG12 VAL A 52 -4.410 -13.877 -2.647 1.00 41.32 H new ATOM 0 HG13 VAL A 52 -3.447 -13.616 -4.121 1.00 41.32 H new ATOM 0 HG21 VAL A 52 -1.660 -16.102 -3.741 1.00 20.35 H new ATOM 0 HG22 VAL A 52 -1.030 -14.496 -4.178 1.00 20.35 H new ATOM 0 HG23 VAL A 52 -0.400 -15.338 -2.742 1.00 20.35 H new ATOM 816 N ASP A 53 -0.713 -12.220 -3.846 1.00 33.44 N ATOM 817 CA ASP A 53 -0.519 -11.305 -4.965 1.00 34.55 C ATOM 818 C ASP A 53 -1.225 -11.820 -6.216 1.00 2.25 C ATOM 819 O ASP A 53 -0.687 -12.651 -6.947 1.00 64.14 O ATOM 820 CB ASP A 53 0.972 -11.119 -5.246 1.00 4.45 C ATOM 821 CG ASP A 53 1.834 -11.453 -4.044 1.00 2.31 C ATOM 822 OD1 ASP A 53 2.833 -12.183 -4.214 1.00 72.42 O ATOM 823 OD2 ASP A 53 1.511 -10.983 -2.933 1.00 53.12 O ATOM 0 H ASP A 53 0.031 -12.907 -3.730 1.00 33.44 H new ATOM 0 HA ASP A 53 -0.953 -10.342 -4.695 1.00 34.55 H new ATOM 0 HB2 ASP A 53 1.262 -11.752 -6.085 1.00 4.45 H new ATOM 0 HB3 ASP A 53 1.156 -10.087 -5.546 1.00 4.45 H new ATOM 828 N CYS A 54 -2.433 -11.321 -6.455 1.00 1.23 N ATOM 829 CA CYS A 54 -3.214 -11.730 -7.616 1.00 22.12 C ATOM 830 C CYS A 54 -4.315 -10.717 -7.915 1.00 71.12 C ATOM 831 O CYS A 54 -5.158 -10.432 -7.065 1.00 10.55 O ATOM 832 CB CYS A 54 -3.827 -13.112 -7.383 1.00 23.42 C ATOM 833 SG CYS A 54 -2.777 -14.494 -7.937 1.00 22.21 S ATOM 0 H CYS A 54 -2.893 -10.632 -5.859 1.00 1.23 H new ATOM 0 HA CYS A 54 -2.545 -11.777 -8.475 1.00 22.12 H new ATOM 0 HB2 CYS A 54 -4.035 -13.231 -6.320 1.00 23.42 H new ATOM 0 HB3 CYS A 54 -4.784 -13.166 -7.903 1.00 23.42 H new ATOM 838 N ASP A 55 -4.301 -10.178 -9.129 1.00 70.12 N ATOM 839 CA ASP A 55 -5.299 -9.198 -9.542 1.00 62.02 C ATOM 840 C ASP A 55 -4.959 -8.621 -10.913 1.00 31.20 C ATOM 841 O ASP A 55 -5.008 -7.407 -11.116 1.00 24.12 O ATOM 842 CB ASP A 55 -5.396 -8.072 -8.511 1.00 73.43 C ATOM 843 CG ASP A 55 -6.701 -8.106 -7.740 1.00 2.55 C ATOM 844 OD1 ASP A 55 -7.099 -7.051 -7.201 1.00 22.33 O ATOM 845 OD2 ASP A 55 -7.324 -9.185 -7.675 1.00 72.40 O ATOM 0 H ASP A 55 -3.610 -10.403 -9.844 1.00 70.12 H new ATOM 0 HA ASP A 55 -6.263 -9.703 -9.609 1.00 62.02 H new ATOM 0 HB2 ASP A 55 -4.562 -8.149 -7.813 1.00 73.43 H new ATOM 0 HB3 ASP A 55 -5.300 -7.111 -9.016 1.00 73.43 H new