USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 147:sc= 0.196 (180deg=0.00683) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0856 USER MOD Single : A 2 THR OG1 : rot -171:sc= 0.463 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0873 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0488 USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 14 ASN : amide:sc= 0.207 X(o=0.21,f=0) USER MOD Single : A 21 THR OG1 : rot 130:sc= 0.601 USER MOD Single : A 28 THR OG1 : rot 79:sc= 1.19 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 101:sc= 1.29 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.97! C(o=-3!,f=-9.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -1.906 -3.244 9.041 1.00 0.00 N ATOM 2 CA THR A 1 -1.014 -4.031 8.169 1.00 0.00 C ATOM 3 C THR A 1 -1.165 -3.569 6.720 1.00 0.00 C ATOM 4 O THR A 1 -2.275 -3.290 6.267 1.00 0.00 O ATOM 5 CB THR A 1 -1.336 -5.532 8.283 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.613 -5.862 9.655 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.170 -6.377 7.796 1.00 0.00 C ATOM 0 H1 THR A 1 -2.239 -3.840 9.826 1.00 0.00 H new ATOM 0 H2 THR A 1 -1.387 -2.428 9.422 1.00 0.00 H new ATOM 0 H3 THR A 1 -2.722 -2.909 8.491 1.00 0.00 H new ATOM 0 HA THR A 1 0.016 -3.874 8.488 1.00 0.00 H new ATOM 0 HB THR A 1 -2.206 -5.743 7.661 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.820 -6.817 9.726 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.423 -7.433 7.887 1.00 0.00 H new ATOM 0 HG22 THR A 1 0.038 -6.142 6.752 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.712 -6.162 8.399 1.00 0.00 H new ATOM 17 N THR A 2 -0.054 -3.455 6.008 1.00 0.00 N ATOM 18 CA THR A 2 -0.076 -2.969 4.641 1.00 0.00 C ATOM 19 C THR A 2 0.873 -3.777 3.753 1.00 0.00 C ATOM 20 O THR A 2 1.943 -4.200 4.193 1.00 0.00 O ATOM 21 CB THR A 2 0.301 -1.472 4.606 1.00 0.00 C ATOM 22 OG1 THR A 2 0.055 -0.920 3.306 1.00 0.00 O ATOM 23 CG2 THR A 2 1.761 -1.251 4.990 1.00 0.00 C ATOM 0 H THR A 2 0.874 -3.693 6.357 1.00 0.00 H new ATOM 0 HA THR A 2 -1.087 -3.091 4.251 1.00 0.00 H new ATOM 0 HB THR A 2 -0.326 -0.963 5.338 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.435 -0.018 3.256 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.989 -0.186 4.954 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.932 -1.625 5.999 1.00 0.00 H new ATOM 0 HG23 THR A 2 2.406 -1.784 4.291 1.00 0.00 H new ATOM 31 N CYS A 3 0.469 -4.000 2.509 1.00 0.00 N ATOM 32 CA CYS A 3 1.291 -4.721 1.545 1.00 0.00 C ATOM 33 C CYS A 3 0.960 -4.276 0.124 1.00 0.00 C ATOM 34 O CYS A 3 -0.099 -3.695 -0.126 1.00 0.00 O ATOM 35 CB CYS A 3 1.109 -6.237 1.693 1.00 0.00 C ATOM 36 SG CYS A 3 2.186 -6.998 2.955 1.00 0.00 S ATOM 0 H CYS A 3 -0.430 -3.689 2.142 1.00 0.00 H new ATOM 0 HA CYS A 3 2.336 -4.486 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.069 -6.444 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.304 -6.711 0.731 1.00 0.00 H new ATOM 41 N CYS A 4 1.872 -4.531 -0.802 1.00 0.00 N ATOM 42 CA CYS A 4 1.706 -4.086 -2.171 1.00 0.00 C ATOM 43 C CYS A 4 2.182 -5.170 -3.136 1.00 0.00 C ATOM 44 O CYS A 4 3.145 -5.880 -2.847 1.00 0.00 O ATOM 45 CB CYS A 4 2.498 -2.795 -2.380 1.00 0.00 C ATOM 46 SG CYS A 4 2.028 -1.853 -3.861 1.00 0.00 S ATOM 0 H CYS A 4 2.735 -5.045 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 4 0.651 -3.893 -2.368 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.369 -2.159 -1.504 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.558 -3.040 -2.442 1.00 0.00 H new ATOM 51 N PRO A 5 1.502 -5.325 -4.288 1.00 0.00 N ATOM 52 CA PRO A 5 1.836 -6.354 -5.286 1.00 0.00 C ATOM 53 C PRO A 5 3.149 -6.082 -6.028 1.00 0.00 C ATOM 54 O PRO A 5 3.534 -6.851 -6.912 1.00 0.00 O ATOM 55 CB PRO A 5 0.654 -6.316 -6.270 1.00 0.00 C ATOM 56 CG PRO A 5 -0.398 -5.496 -5.599 1.00 0.00 C ATOM 57 CD PRO A 5 0.332 -4.539 -4.706 1.00 0.00 C ATOM 0 HA PRO A 5 1.985 -7.322 -4.807 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.949 -5.873 -7.221 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.290 -7.321 -6.485 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.003 -4.962 -6.332 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.076 -6.126 -5.024 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.621 -3.631 -5.234 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.277 -4.233 -3.855 1.00 0.00 H new ATOM 65 N SER A 6 3.830 -4.992 -5.688 1.00 0.00 N ATOM 66 CA SER A 6 5.122 -4.684 -6.275 1.00 0.00 C ATOM 67 C SER A 6 5.954 -3.847 -5.311 1.00 0.00 C ATOM 68 O SER A 6 5.428 -2.951 -4.647 1.00 0.00 O ATOM 69 CB SER A 6 4.940 -3.939 -7.599 1.00 0.00 C ATOM 70 OG SER A 6 4.167 -4.704 -8.510 1.00 0.00 O ATOM 0 H SER A 6 3.504 -4.307 -5.006 1.00 0.00 H new ATOM 0 HA SER A 6 5.647 -5.619 -6.470 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.452 -2.981 -7.418 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.915 -3.723 -8.036 1.00 0.00 H new ATOM 0 HG SER A 6 4.063 -4.207 -9.348 1.00 0.00 H new ATOM 76 N ILE A 7 7.247 -4.144 -5.235 1.00 0.00 N ATOM 77 CA ILE A 7 8.161 -3.403 -4.372 1.00 0.00 C ATOM 78 C ILE A 7 8.211 -1.937 -4.790 1.00 0.00 C ATOM 79 O ILE A 7 8.272 -1.037 -3.951 1.00 0.00 O ATOM 80 CB ILE A 7 9.595 -3.990 -4.418 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.596 -5.435 -3.917 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.553 -3.143 -3.587 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.956 -6.099 -3.966 1.00 0.00 C ATOM 0 H ILE A 7 7.688 -4.897 -5.764 1.00 0.00 H new ATOM 0 HA ILE A 7 7.784 -3.488 -3.353 1.00 0.00 H new ATOM 0 HB ILE A 7 9.935 -3.978 -5.454 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.230 -5.454 -2.891 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.896 -6.018 -4.516 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.553 -3.573 -3.634 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.576 -2.127 -3.982 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.215 -3.122 -2.551 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.876 -7.121 -3.595 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.317 -6.114 -4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.656 -5.541 -3.344 1.00 0.00 H new ATOM 95 N VAL A 8 8.133 -1.714 -6.096 1.00 0.00 N ATOM 96 CA VAL A 8 8.277 -0.377 -6.666 1.00 0.00 C ATOM 97 C VAL A 8 7.067 0.488 -6.328 1.00 0.00 C ATOM 98 O VAL A 8 7.171 1.706 -6.181 1.00 0.00 O ATOM 99 CB VAL A 8 8.473 -0.435 -8.202 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.283 -1.094 -8.889 1.00 0.00 C ATOM 101 CG2 VAL A 8 8.720 0.955 -8.773 1.00 0.00 C ATOM 0 H VAL A 8 7.970 -2.447 -6.786 1.00 0.00 H new ATOM 0 HA VAL A 8 9.167 0.072 -6.225 1.00 0.00 H new ATOM 0 HB VAL A 8 9.354 -1.047 -8.398 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.452 -1.119 -9.965 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.166 -2.112 -8.517 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.379 -0.524 -8.677 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.854 0.886 -9.853 1.00 0.00 H new ATOM 0 HG22 VAL A 8 7.866 1.596 -8.554 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.617 1.379 -8.322 1.00 0.00 H new ATOM 111 N ALA A 9 5.921 -0.157 -6.181 1.00 0.00 N ATOM 112 CA ALA A 9 4.696 0.542 -5.842 1.00 0.00 C ATOM 113 C ALA A 9 4.604 0.739 -4.336 1.00 0.00 C ATOM 114 O ALA A 9 4.020 1.709 -3.858 1.00 0.00 O ATOM 115 CB ALA A 9 3.491 -0.229 -6.358 1.00 0.00 C ATOM 0 H ALA A 9 5.815 -1.165 -6.292 1.00 0.00 H new ATOM 0 HA ALA A 9 4.706 1.523 -6.318 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.578 0.306 -6.097 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.558 -0.326 -7.442 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.472 -1.220 -5.906 1.00 0.00 H new ATOM 121 N ARG A 10 5.217 -0.178 -3.595 1.00 0.00 N ATOM 122 CA ARG A 10 5.184 -0.154 -2.145 1.00 0.00 C ATOM 123 C ARG A 10 6.012 1.008 -1.609 1.00 0.00 C ATOM 124 O ARG A 10 5.669 1.628 -0.597 1.00 0.00 O ATOM 125 CB ARG A 10 5.694 -1.499 -1.630 1.00 0.00 C ATOM 126 CG ARG A 10 6.455 -1.438 -0.328 1.00 0.00 C ATOM 127 CD ARG A 10 7.876 -1.919 -0.531 1.00 0.00 C ATOM 128 NE ARG A 10 7.945 -3.362 -0.774 1.00 0.00 N ATOM 129 CZ ARG A 10 8.830 -4.173 -0.192 1.00 0.00 C ATOM 130 NH1 ARG A 10 9.673 -3.699 0.724 1.00 0.00 N ATOM 131 NH2 ARG A 10 8.855 -5.463 -0.510 1.00 0.00 N ATOM 0 H ARG A 10 5.749 -0.956 -3.986 1.00 0.00 H new ATOM 0 HA ARG A 10 4.164 -0.002 -1.793 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.843 -2.169 -1.505 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.339 -1.941 -2.390 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.460 -0.416 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.958 -2.054 0.421 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.320 -1.389 -1.374 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.470 -1.672 0.349 1.00 0.00 H new ATOM 0 HE ARG A 10 7.277 -3.771 -1.427 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.643 -2.713 0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.348 -4.322 1.167 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.198 -5.831 -1.198 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.531 -6.085 -0.066 1.00 0.00 H new ATOM 145 N SER A 11 7.102 1.296 -2.292 1.00 0.00 N ATOM 146 CA SER A 11 7.921 2.447 -1.958 1.00 0.00 C ATOM 147 C SER A 11 7.172 3.744 -2.265 1.00 0.00 C ATOM 148 O SER A 11 7.118 4.649 -1.431 1.00 0.00 O ATOM 149 CB SER A 11 9.242 2.379 -2.722 1.00 0.00 C ATOM 150 OG SER A 11 9.032 1.900 -4.037 1.00 0.00 O ATOM 0 H SER A 11 7.442 0.749 -3.083 1.00 0.00 H new ATOM 0 HA SER A 11 8.138 2.434 -0.890 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.699 3.368 -2.758 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.939 1.725 -2.198 1.00 0.00 H new ATOM 0 HG SER A 11 9.888 1.864 -4.513 1.00 0.00 H new ATOM 156 N ASN A 12 6.569 3.817 -3.454 1.00 0.00 N ATOM 157 CA ASN A 12 5.792 4.994 -3.855 1.00 0.00 C ATOM 158 C ASN A 12 4.591 5.195 -2.938 1.00 0.00 C ATOM 159 O ASN A 12 4.137 6.323 -2.726 1.00 0.00 O ATOM 160 CB ASN A 12 5.307 4.872 -5.302 1.00 0.00 C ATOM 161 CG ASN A 12 6.425 4.929 -6.319 1.00 0.00 C ATOM 162 OD1 ASN A 12 7.482 5.513 -6.073 1.00 0.00 O ATOM 163 ND2 ASN A 12 6.185 4.345 -7.483 1.00 0.00 N ATOM 0 H ASN A 12 6.603 3.077 -4.155 1.00 0.00 H new ATOM 0 HA ASN A 12 6.453 5.857 -3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.768 3.932 -5.418 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.598 5.674 -5.508 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.890 4.367 -8.220 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.295 3.873 -7.643 1.00 0.00 H new ATOM 170 N PHE A 13 4.067 4.092 -2.426 1.00 0.00 N ATOM 171 CA PHE A 13 2.994 4.116 -1.442 1.00 0.00 C ATOM 172 C PHE A 13 3.383 4.983 -0.249 1.00 0.00 C ATOM 173 O PHE A 13 2.644 5.884 0.153 1.00 0.00 O ATOM 174 CB PHE A 13 2.690 2.683 -0.990 1.00 0.00 C ATOM 175 CG PHE A 13 1.852 2.584 0.251 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.528 2.979 0.239 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.395 2.100 1.430 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.245 2.889 1.378 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.629 2.006 2.574 1.00 0.00 C ATOM 180 CZ PHE A 13 0.307 2.402 2.548 1.00 0.00 C ATOM 0 H PHE A 13 4.374 3.153 -2.681 1.00 0.00 H new ATOM 0 HA PHE A 13 2.100 4.547 -1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.180 2.161 -1.800 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.632 2.162 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.093 3.362 -0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.430 1.793 1.454 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.279 3.198 1.356 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.062 1.624 3.486 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.296 2.331 3.441 1.00 0.00 H new ATOM 190 N ASN A 14 4.560 4.712 0.293 1.00 0.00 N ATOM 191 CA ASN A 14 5.084 5.475 1.422 1.00 0.00 C ATOM 192 C ASN A 14 5.372 6.920 1.026 1.00 0.00 C ATOM 193 O ASN A 14 5.216 7.832 1.836 1.00 0.00 O ATOM 194 CB ASN A 14 6.351 4.821 1.986 1.00 0.00 C ATOM 195 CG ASN A 14 6.046 3.668 2.927 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.885 3.866 4.131 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.969 2.457 2.394 1.00 0.00 N ATOM 0 H ASN A 14 5.176 3.966 -0.031 1.00 0.00 H new ATOM 0 HA ASN A 14 4.318 5.477 2.198 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.966 4.459 1.162 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.938 5.572 2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.770 1.651 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.108 2.331 1.391 1.00 0.00 H new ATOM 204 N VAL A 15 5.770 7.123 -0.225 1.00 0.00 N ATOM 205 CA VAL A 15 6.082 8.458 -0.729 1.00 0.00 C ATOM 206 C VAL A 15 4.857 9.376 -0.669 1.00 0.00 C ATOM 207 O VAL A 15 4.983 10.577 -0.434 1.00 0.00 O ATOM 208 CB VAL A 15 6.619 8.400 -2.178 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.872 9.795 -2.728 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.895 7.574 -2.242 1.00 0.00 C ATOM 0 H VAL A 15 5.885 6.378 -0.912 1.00 0.00 H new ATOM 0 HA VAL A 15 6.859 8.869 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 15 5.858 7.923 -2.795 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.249 9.721 -3.748 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.941 10.362 -2.725 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.608 10.304 -2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.258 7.544 -3.269 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.653 8.025 -1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.689 6.560 -1.901 1.00 0.00 H new ATOM 220 N CYS A 16 3.672 8.808 -0.854 1.00 0.00 N ATOM 221 CA CYS A 16 2.451 9.594 -0.820 1.00 0.00 C ATOM 222 C CYS A 16 2.055 9.901 0.622 1.00 0.00 C ATOM 223 O CYS A 16 1.426 10.913 0.904 1.00 0.00 O ATOM 224 CB CYS A 16 1.331 8.844 -1.542 1.00 0.00 C ATOM 225 SG CYS A 16 -0.336 9.503 -1.226 1.00 0.00 S ATOM 0 H CYS A 16 3.533 7.813 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 16 2.623 10.541 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.523 8.873 -2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.358 7.797 -1.241 1.00 0.00 H new ATOM 230 N ARG A 17 2.469 9.041 1.535 1.00 0.00 N ATOM 231 CA ARG A 17 2.108 9.164 2.939 1.00 0.00 C ATOM 232 C ARG A 17 2.971 10.216 3.640 1.00 0.00 C ATOM 233 O ARG A 17 2.602 10.733 4.698 1.00 0.00 O ATOM 234 CB ARG A 17 2.259 7.801 3.616 1.00 0.00 C ATOM 235 CG ARG A 17 1.833 7.774 5.073 1.00 0.00 C ATOM 236 CD ARG A 17 1.903 6.367 5.638 1.00 0.00 C ATOM 237 NE ARG A 17 1.631 6.342 7.070 1.00 0.00 N ATOM 238 CZ ARG A 17 1.750 5.251 7.829 1.00 0.00 C ATOM 239 NH1 ARG A 17 2.112 4.093 7.290 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.507 5.315 9.128 1.00 0.00 N ATOM 0 H ARG A 17 3.064 8.239 1.327 1.00 0.00 H new ATOM 0 HA ARG A 17 1.071 9.492 3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.671 7.068 3.064 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.301 7.489 3.549 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.475 8.435 5.655 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.816 8.156 5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.184 5.732 5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.892 5.949 5.449 1.00 0.00 H new ATOM 0 HE ARG A 17 1.332 7.209 7.518 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.301 4.033 6.289 1.00 0.00 H new ATOM 0 HH12 ARG A 17 2.201 3.263 7.876 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.228 6.200 9.552 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.599 4.479 9.706 1.00 0.00 H new ATOM 254 N LEU A 18 4.108 10.543 3.029 1.00 0.00 N ATOM 255 CA LEU A 18 5.037 11.507 3.566 1.00 0.00 C ATOM 256 C LEU A 18 4.368 12.863 3.846 1.00 0.00 C ATOM 257 O LEU A 18 4.451 13.361 4.966 1.00 0.00 O ATOM 258 CB LEU A 18 6.193 11.661 2.587 1.00 0.00 C ATOM 259 CG LEU A 18 7.045 10.408 2.370 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.127 10.671 1.332 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.667 9.953 3.680 1.00 0.00 C ATOM 0 H LEU A 18 4.403 10.137 2.141 1.00 0.00 H new ATOM 0 HA LEU A 18 5.405 11.145 4.526 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.791 11.977 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.841 12.463 2.941 1.00 0.00 H new ATOM 0 HG LEU A 18 6.398 9.613 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.723 9.769 1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.663 10.951 0.386 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.771 11.481 1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.269 9.061 3.506 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.300 10.747 4.077 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.879 9.725 4.397 1.00 0.00 H new ATOM 273 N PRO A 19 3.677 13.482 2.852 1.00 0.00 N ATOM 274 CA PRO A 19 2.979 14.761 3.064 1.00 0.00 C ATOM 275 C PRO A 19 1.706 14.619 3.902 1.00 0.00 C ATOM 276 O PRO A 19 0.853 15.506 3.906 1.00 0.00 O ATOM 277 CB PRO A 19 2.639 15.222 1.644 1.00 0.00 C ATOM 278 CG PRO A 19 2.542 13.968 0.853 1.00 0.00 C ATOM 279 CD PRO A 19 3.547 13.022 1.451 1.00 0.00 C ATOM 0 HA PRO A 19 3.597 15.465 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.701 15.778 1.622 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.410 15.882 1.247 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.536 13.552 0.904 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.758 14.153 -0.199 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.203 11.989 1.400 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.501 13.067 0.925 1.00 0.00 H new ATOM 287 N GLY A 20 1.575 13.503 4.605 1.00 0.00 N ATOM 288 CA GLY A 20 0.475 13.328 5.531 1.00 0.00 C ATOM 289 C GLY A 20 -0.768 12.752 4.888 1.00 0.00 C ATOM 290 O GLY A 20 -1.851 12.807 5.469 1.00 0.00 O ATOM 0 H GLY A 20 2.215 12.711 4.550 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.793 12.672 6.341 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.230 14.291 5.979 1.00 0.00 H new ATOM 294 N THR A 21 -0.619 12.195 3.696 1.00 0.00 N ATOM 295 CA THR A 21 -1.720 11.593 3.004 1.00 0.00 C ATOM 296 C THR A 21 -1.994 10.231 3.603 1.00 0.00 C ATOM 297 O THR A 21 -1.071 9.478 3.927 1.00 0.00 O ATOM 298 CB THR A 21 -1.410 11.432 1.514 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.592 12.523 1.075 1.00 0.00 O ATOM 300 CG2 THR A 21 -2.684 11.397 0.679 1.00 0.00 C ATOM 0 H THR A 21 0.268 12.154 3.194 1.00 0.00 H new ATOM 0 HA THR A 21 -2.592 12.239 3.109 1.00 0.00 H new ATOM 0 HB THR A 21 -0.886 10.486 1.380 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.184 12.175 0.589 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.426 11.282 -0.374 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.303 10.557 0.995 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.236 12.327 0.818 1.00 0.00 H new ATOM 308 N PRO A 22 -3.261 9.917 3.778 1.00 0.00 N ATOM 309 CA PRO A 22 -3.681 8.657 4.333 1.00 0.00 C ATOM 310 C PRO A 22 -3.238 7.509 3.457 1.00 0.00 C ATOM 311 O PRO A 22 -3.536 7.475 2.261 1.00 0.00 O ATOM 312 CB PRO A 22 -5.209 8.749 4.383 1.00 0.00 C ATOM 313 CG PRO A 22 -5.568 9.880 3.481 1.00 0.00 C ATOM 314 CD PRO A 22 -4.373 10.789 3.443 1.00 0.00 C ATOM 0 HA PRO A 22 -3.246 8.472 5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.670 7.819 4.049 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.558 8.931 5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.812 9.518 2.482 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.446 10.409 3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.245 11.240 2.459 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.470 11.606 4.158 1.00 0.00 H new ATOM 322 N GLU A 23 -2.473 6.615 4.051 1.00 0.00 N ATOM 323 CA GLU A 23 -2.109 5.348 3.428 1.00 0.00 C ATOM 324 C GLU A 23 -3.302 4.741 2.685 1.00 0.00 C ATOM 325 O GLU A 23 -3.141 4.177 1.607 1.00 0.00 O ATOM 326 CB GLU A 23 -1.603 4.379 4.497 1.00 0.00 C ATOM 327 CG GLU A 23 -2.576 4.188 5.649 1.00 0.00 C ATOM 328 CD GLU A 23 -2.003 3.347 6.766 1.00 0.00 C ATOM 329 OE1 GLU A 23 -1.235 3.890 7.586 1.00 0.00 O ATOM 330 OE2 GLU A 23 -2.314 2.142 6.827 1.00 0.00 O ATOM 0 H GLU A 23 -2.082 6.743 4.984 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.318 5.531 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -1.404 3.412 4.035 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.655 4.746 4.889 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.860 5.163 6.044 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.486 3.717 5.276 1.00 0.00 H new ATOM 337 N ALA A 24 -4.496 4.892 3.259 1.00 0.00 N ATOM 338 CA ALA A 24 -5.724 4.433 2.627 1.00 0.00 C ATOM 339 C ALA A 24 -5.902 5.054 1.244 1.00 0.00 C ATOM 340 O ALA A 24 -6.152 4.343 0.269 1.00 0.00 O ATOM 341 CB ALA A 24 -6.921 4.748 3.510 1.00 0.00 C ATOM 0 H ALA A 24 -4.634 5.333 4.168 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.654 3.353 2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.833 4.399 3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.806 4.246 4.471 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.983 5.825 3.668 1.00 0.00 H new ATOM 347 N LEU A 25 -5.741 6.373 1.147 1.00 0.00 N ATOM 348 CA LEU A 25 -5.903 7.055 -0.114 1.00 0.00 C ATOM 349 C LEU A 25 -4.720 6.760 -1.036 1.00 0.00 C ATOM 350 O LEU A 25 -4.898 6.546 -2.235 1.00 0.00 O ATOM 351 CB LEU A 25 -6.038 8.555 0.138 1.00 0.00 C ATOM 352 CG LEU A 25 -5.935 9.436 -1.098 1.00 0.00 C ATOM 353 CD1 LEU A 25 -7.042 9.113 -2.090 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.980 10.906 -0.714 1.00 0.00 C ATOM 0 H LEU A 25 -5.499 6.980 1.930 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.806 6.697 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.999 8.741 0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.266 8.858 0.845 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.977 9.232 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.946 9.756 -2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.963 8.070 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.011 9.281 -1.621 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.905 11.519 -1.612 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.920 11.121 -0.206 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.147 11.134 -0.049 1.00 0.00 H new ATOM 366 N CYS A 26 -3.521 6.724 -0.467 1.00 0.00 N ATOM 367 CA CYS A 26 -2.314 6.472 -1.247 1.00 0.00 C ATOM 368 C CYS A 26 -2.312 5.064 -1.833 1.00 0.00 C ATOM 369 O CYS A 26 -1.818 4.849 -2.939 1.00 0.00 O ATOM 370 CB CYS A 26 -1.060 6.705 -0.401 1.00 0.00 C ATOM 371 SG CYS A 26 -0.985 8.367 0.324 1.00 0.00 S ATOM 0 H CYS A 26 -3.358 6.866 0.530 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.306 7.178 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.026 5.965 0.399 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.177 6.546 -1.020 1.00 0.00 H new ATOM 376 N ALA A 27 -2.878 4.110 -1.106 1.00 0.00 N ATOM 377 CA ALA A 27 -2.969 2.739 -1.593 1.00 0.00 C ATOM 378 C ALA A 27 -3.872 2.666 -2.803 1.00 0.00 C ATOM 379 O ALA A 27 -3.582 1.987 -3.785 1.00 0.00 O ATOM 380 CB ALA A 27 -3.468 1.813 -0.498 1.00 0.00 C ATOM 0 H ALA A 27 -3.280 4.259 -0.180 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.971 2.413 -1.887 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.529 0.795 -0.882 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.778 1.842 0.345 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.456 2.137 -0.170 1.00 0.00 H new ATOM 386 N THR A 28 -4.929 3.426 -2.727 1.00 0.00 N ATOM 387 CA THR A 28 -5.940 3.491 -3.774 1.00 0.00 C ATOM 388 C THR A 28 -5.399 4.218 -5.010 1.00 0.00 C ATOM 389 O THR A 28 -5.915 4.078 -6.121 1.00 0.00 O ATOM 390 CB THR A 28 -7.181 4.237 -3.255 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.587 3.698 -1.987 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.340 4.137 -4.237 1.00 0.00 C ATOM 0 H THR A 28 -5.126 4.031 -1.929 1.00 0.00 H new ATOM 0 HA THR A 28 -6.208 2.472 -4.052 1.00 0.00 H new ATOM 0 HB THR A 28 -6.912 5.287 -3.142 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.009 4.054 -1.280 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.201 4.675 -3.840 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.047 4.575 -5.191 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.603 3.089 -4.384 1.00 0.00 H new ATOM 400 N TYR A 29 -4.336 4.971 -4.799 1.00 0.00 N ATOM 401 CA TYR A 29 -3.752 5.806 -5.833 1.00 0.00 C ATOM 402 C TYR A 29 -2.655 5.039 -6.544 1.00 0.00 C ATOM 403 O TYR A 29 -2.285 5.326 -7.683 1.00 0.00 O ATOM 404 CB TYR A 29 -3.181 7.062 -5.173 1.00 0.00 C ATOM 405 CG TYR A 29 -2.418 7.969 -6.105 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.005 8.446 -7.261 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.119 8.361 -5.812 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.319 9.290 -8.114 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.422 9.202 -6.658 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.028 9.666 -7.805 1.00 0.00 C ATOM 411 OH TYR A 29 -0.340 10.511 -8.647 1.00 0.00 O ATOM 0 H TYR A 29 -3.851 5.021 -3.903 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.507 6.089 -6.566 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.000 7.627 -4.727 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.521 6.761 -4.359 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.017 8.155 -7.502 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.646 8.003 -4.909 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.790 9.652 -9.016 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.591 9.494 -6.422 1.00 0.00 H new ATOM 0 HH TYR A 29 0.555 10.678 -8.284 1.00 0.00 H new ATOM 421 N THR A 30 -2.168 4.043 -5.850 1.00 0.00 N ATOM 422 CA THR A 30 -1.012 3.292 -6.281 1.00 0.00 C ATOM 423 C THR A 30 -1.386 1.890 -6.763 1.00 0.00 C ATOM 424 O THR A 30 -0.996 1.474 -7.854 1.00 0.00 O ATOM 425 CB THR A 30 -0.011 3.195 -5.125 1.00 0.00 C ATOM 426 OG1 THR A 30 0.221 4.500 -4.579 1.00 0.00 O ATOM 427 CG2 THR A 30 1.295 2.607 -5.588 1.00 0.00 C ATOM 0 H THR A 30 -2.563 3.726 -4.964 1.00 0.00 H new ATOM 0 HA THR A 30 -0.564 3.818 -7.124 1.00 0.00 H new ATOM 0 HB THR A 30 -0.433 2.541 -4.361 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.295 4.605 -3.753 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.987 2.550 -4.747 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.123 1.607 -5.985 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.722 3.238 -6.367 1.00 0.00 H new ATOM 435 N GLY A 31 -2.159 1.173 -5.958 1.00 0.00 N ATOM 436 CA GLY A 31 -2.488 -0.205 -6.268 1.00 0.00 C ATOM 437 C GLY A 31 -2.256 -1.113 -5.080 1.00 0.00 C ATOM 438 O GLY A 31 -2.767 -2.235 -5.027 1.00 0.00 O ATOM 0 H GLY A 31 -2.566 1.523 -5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.531 -0.270 -6.578 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.883 -0.544 -7.109 1.00 0.00 H new ATOM 442 N CYS A 32 -1.477 -0.617 -4.125 1.00 0.00 N ATOM 443 CA CYS A 32 -1.208 -1.339 -2.886 1.00 0.00 C ATOM 444 C CYS A 32 -2.478 -1.433 -2.049 1.00 0.00 C ATOM 445 O CYS A 32 -3.461 -0.743 -2.324 1.00 0.00 O ATOM 446 CB CYS A 32 -0.115 -0.623 -2.094 1.00 0.00 C ATOM 447 SG CYS A 32 1.312 -0.110 -3.106 1.00 0.00 S ATOM 0 H CYS A 32 -1.017 0.291 -4.186 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.870 -2.346 -3.130 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.544 0.257 -1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.234 -1.281 -1.298 1.00 0.00 H new ATOM 452 N ILE A 33 -2.466 -2.273 -1.022 1.00 0.00 N ATOM 453 CA ILE A 33 -3.657 -2.466 -0.211 1.00 0.00 C ATOM 454 C ILE A 33 -3.366 -2.377 1.279 1.00 0.00 C ATOM 455 O ILE A 33 -2.360 -2.898 1.770 1.00 0.00 O ATOM 456 CB ILE A 33 -4.335 -3.822 -0.492 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.343 -4.974 -0.292 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.915 -3.848 -1.899 1.00 0.00 C ATOM 459 CD1 ILE A 33 -3.960 -6.348 -0.436 1.00 0.00 C ATOM 0 H ILE A 33 -1.657 -2.823 -0.735 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.329 -1.656 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.153 -3.951 0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.534 -4.873 -1.015 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.898 -4.889 0.699 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -5.389 -4.813 -2.079 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.655 -3.055 -2.002 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.116 -3.695 -2.625 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.195 -7.109 -0.281 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.750 -6.471 0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.380 -6.455 -1.436 1.00 0.00 H new ATOM 471 N ILE A 34 -4.247 -1.690 1.988 1.00 0.00 N ATOM 472 CA ILE A 34 -4.265 -1.728 3.434 1.00 0.00 C ATOM 473 C ILE A 34 -5.112 -2.910 3.871 1.00 0.00 C ATOM 474 O ILE A 34 -6.240 -3.090 3.406 1.00 0.00 O ATOM 475 CB ILE A 34 -4.811 -0.414 4.046 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.708 0.645 4.116 1.00 0.00 C ATOM 477 CG2 ILE A 34 -5.389 -0.646 5.437 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.108 1.020 2.783 1.00 0.00 C ATOM 0 H ILE A 34 -4.965 -1.094 1.576 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.242 -1.837 3.795 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.611 -0.058 3.397 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.114 1.543 4.582 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.914 0.280 4.767 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.763 0.296 5.837 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.206 -1.365 5.376 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.611 -1.036 6.094 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.336 1.775 2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.667 0.137 2.321 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.887 1.419 2.133 1.00 0.00 H new ATOM 490 N ILE A 35 -4.555 -3.720 4.738 1.00 0.00 N ATOM 491 CA ILE A 35 -5.183 -4.956 5.130 1.00 0.00 C ATOM 492 C ILE A 35 -5.212 -5.072 6.656 1.00 0.00 C ATOM 493 O ILE A 35 -4.225 -5.436 7.295 1.00 0.00 O ATOM 494 CB ILE A 35 -4.461 -6.153 4.461 1.00 0.00 C ATOM 495 CG1 ILE A 35 -4.953 -7.484 5.022 1.00 0.00 C ATOM 496 CG2 ILE A 35 -2.949 -6.021 4.596 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.280 -8.685 4.394 1.00 0.00 C ATOM 0 H ILE A 35 -3.658 -3.541 5.189 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.217 -4.967 4.786 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.705 -6.137 3.399 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.782 -7.502 6.098 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.030 -7.559 4.869 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.465 -6.873 4.119 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.620 -5.100 4.115 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.679 -5.995 5.652 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.676 -9.598 4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.473 -8.690 3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.205 -8.633 4.569 1.00 0.00 H new ATOM 509 N PRO A 36 -6.356 -4.713 7.257 1.00 0.00 N ATOM 510 CA PRO A 36 -6.526 -4.656 8.713 1.00 0.00 C ATOM 511 C PRO A 36 -6.777 -6.027 9.341 1.00 0.00 C ATOM 512 O PRO A 36 -7.616 -6.164 10.233 1.00 0.00 O ATOM 513 CB PRO A 36 -7.764 -3.758 8.897 1.00 0.00 C ATOM 514 CG PRO A 36 -8.181 -3.328 7.527 1.00 0.00 C ATOM 515 CD PRO A 36 -7.585 -4.316 6.570 1.00 0.00 C ATOM 0 HA PRO A 36 -5.626 -4.283 9.201 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.567 -4.301 9.395 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.529 -2.895 9.520 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.267 -3.311 7.440 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.828 -2.319 7.313 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.247 -5.165 6.397 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.381 -3.868 5.598 1.00 0.00 H new ATOM 523 N GLY A 37 -6.036 -7.027 8.897 1.00 0.00 N ATOM 524 CA GLY A 37 -6.198 -8.363 9.427 1.00 0.00 C ATOM 525 C GLY A 37 -5.733 -9.410 8.447 1.00 0.00 C ATOM 526 O GLY A 37 -5.870 -9.221 7.240 1.00 0.00 O ATOM 0 H GLY A 37 -5.321 -6.937 8.175 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.635 -8.457 10.355 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.246 -8.533 9.672 1.00 0.00 H new ATOM 530 N ALA A 38 -5.173 -10.497 8.974 1.00 0.00 N ATOM 531 CA ALA A 38 -4.662 -11.611 8.171 1.00 0.00 C ATOM 532 C ALA A 38 -3.325 -11.257 7.535 1.00 0.00 C ATOM 533 O ALA A 38 -2.966 -11.789 6.487 1.00 0.00 O ATOM 534 CB ALA A 38 -5.674 -12.053 7.118 1.00 0.00 C ATOM 0 H ALA A 38 -5.059 -10.632 9.979 1.00 0.00 H new ATOM 0 HA ALA A 38 -4.502 -12.454 8.843 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.261 -12.881 6.541 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.592 -12.375 7.609 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.892 -11.219 6.451 1.00 0.00 H new ATOM 540 N THR A 39 -2.574 -10.409 8.235 1.00 0.00 N ATOM 541 CA THR A 39 -1.269 -9.947 7.805 1.00 0.00 C ATOM 542 C THR A 39 -1.248 -9.498 6.346 1.00 0.00 C ATOM 543 O THR A 39 -1.605 -8.368 6.035 1.00 0.00 O ATOM 544 CB THR A 39 -0.229 -11.035 8.081 1.00 0.00 C ATOM 545 OG1 THR A 39 -0.268 -11.388 9.471 1.00 0.00 O ATOM 546 CG2 THR A 39 1.181 -10.584 7.711 1.00 0.00 C ATOM 0 H THR A 39 -2.866 -10.021 9.132 1.00 0.00 H new ATOM 0 HA THR A 39 -1.019 -9.058 8.384 1.00 0.00 H new ATOM 0 HB THR A 39 -0.475 -11.898 7.462 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.396 -12.086 9.650 1.00 0.00 H new ATOM 0 HG21 THR A 39 1.887 -11.387 7.923 1.00 0.00 H new ATOM 0 HG22 THR A 39 1.218 -10.339 6.649 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.446 -9.703 8.296 1.00 0.00 H new ATOM 554 N CYS A 40 -0.856 -10.387 5.470 1.00 0.00 N ATOM 555 CA CYS A 40 -0.724 -10.082 4.054 1.00 0.00 C ATOM 556 C CYS A 40 -0.942 -11.329 3.205 1.00 0.00 C ATOM 557 O CYS A 40 -0.732 -12.452 3.664 1.00 0.00 O ATOM 558 CB CYS A 40 0.661 -9.493 3.750 1.00 0.00 C ATOM 559 SG CYS A 40 0.899 -7.777 4.316 1.00 0.00 S ATOM 0 H CYS A 40 -0.617 -11.349 5.712 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.488 -9.346 3.804 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.419 -10.123 4.215 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.830 -9.533 2.674 1.00 0.00 H new ATOM 564 N PRO A 41 -1.404 -11.134 1.963 1.00 0.00 N ATOM 565 CA PRO A 41 -1.500 -12.200 0.968 1.00 0.00 C ATOM 566 C PRO A 41 -0.124 -12.561 0.409 1.00 0.00 C ATOM 567 O PRO A 41 0.894 -12.064 0.887 1.00 0.00 O ATOM 568 CB PRO A 41 -2.381 -11.608 -0.143 1.00 0.00 C ATOM 569 CG PRO A 41 -2.797 -10.248 0.319 1.00 0.00 C ATOM 570 CD PRO A 41 -1.881 -9.854 1.443 1.00 0.00 C ATOM 0 HA PRO A 41 -1.909 -13.116 1.393 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.831 -11.547 -1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.251 -12.238 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.733 -9.529 -0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.834 -10.257 0.655 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.058 -9.233 1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.407 -9.282 2.207 1.00 0.00 H new ATOM 578 N GLY A 42 -0.097 -13.399 -0.617 1.00 0.00 N ATOM 579 CA GLY A 42 1.165 -13.831 -1.183 1.00 0.00 C ATOM 580 C GLY A 42 1.555 -13.036 -2.411 1.00 0.00 C ATOM 581 O GLY A 42 2.700 -12.609 -2.543 1.00 0.00 O ATOM 0 H GLY A 42 -0.926 -13.787 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.948 -13.737 -0.430 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.099 -14.887 -1.444 1.00 0.00 H new ATOM 585 N ASP A 43 0.597 -12.810 -3.298 1.00 0.00 N ATOM 586 CA ASP A 43 0.869 -12.134 -4.561 1.00 0.00 C ATOM 587 C ASP A 43 0.874 -10.628 -4.347 1.00 0.00 C ATOM 588 O ASP A 43 1.482 -9.869 -5.103 1.00 0.00 O ATOM 589 CB ASP A 43 -0.185 -12.532 -5.598 1.00 0.00 C ATOM 590 CG ASP A 43 -0.008 -11.832 -6.930 1.00 0.00 C ATOM 591 OD1 ASP A 43 1.031 -12.043 -7.590 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.918 -11.080 -7.331 1.00 0.00 O ATOM 0 H ASP A 43 -0.377 -13.084 -3.168 1.00 0.00 H new ATOM 0 HA ASP A 43 1.849 -12.434 -4.932 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.143 -13.610 -5.753 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.176 -12.305 -5.205 1.00 0.00 H new ATOM 597 N TYR A 44 0.216 -10.211 -3.278 1.00 0.00 N ATOM 598 CA TYR A 44 0.088 -8.799 -2.961 1.00 0.00 C ATOM 599 C TYR A 44 1.072 -8.407 -1.864 1.00 0.00 C ATOM 600 O TYR A 44 0.896 -7.397 -1.189 1.00 0.00 O ATOM 601 CB TYR A 44 -1.346 -8.488 -2.532 1.00 0.00 C ATOM 602 CG TYR A 44 -2.388 -8.990 -3.506 1.00 0.00 C ATOM 603 CD1 TYR A 44 -2.168 -8.930 -4.876 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.588 -9.515 -3.059 1.00 0.00 C ATOM 605 CE1 TYR A 44 -3.115 -9.384 -5.770 1.00 0.00 C ATOM 606 CE2 TYR A 44 -4.542 -9.971 -3.947 1.00 0.00 C ATOM 607 CZ TYR A 44 -4.300 -9.904 -5.302 1.00 0.00 C ATOM 608 OH TYR A 44 -5.242 -10.370 -6.192 1.00 0.00 O ATOM 0 H TYR A 44 -0.240 -10.835 -2.612 1.00 0.00 H new ATOM 0 HA TYR A 44 0.321 -8.216 -3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.529 -8.933 -1.554 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.457 -7.410 -2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.240 -8.521 -5.247 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.781 -9.569 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.927 -9.332 -6.832 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.473 -10.378 -3.581 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.020 -10.705 -5.699 1.00 0.00 H new ATOM 618 N ALA A 45 2.109 -9.213 -1.704 1.00 0.00 N ATOM 619 CA ALA A 45 3.161 -8.936 -0.740 1.00 0.00 C ATOM 620 C ALA A 45 4.512 -9.066 -1.418 1.00 0.00 C ATOM 621 O ALA A 45 5.305 -9.956 -1.104 1.00 0.00 O ATOM 622 CB ALA A 45 3.068 -9.868 0.455 1.00 0.00 C ATOM 0 H ALA A 45 2.245 -10.073 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 45 3.040 -7.918 -0.370 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.867 -9.638 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.103 -9.736 0.945 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.166 -10.900 0.120 1.00 0.00 H new ATOM 628 N ASN A 46 4.736 -8.200 -2.389 1.00 0.00 N ATOM 629 CA ASN A 46 5.969 -8.205 -3.161 1.00 0.00 C ATOM 630 C ASN A 46 7.020 -7.318 -2.503 1.00 0.00 C ATOM 631 O ASN A 46 8.058 -7.858 -2.066 1.00 0.00 O ATOM 632 CB ASN A 46 5.695 -7.736 -4.591 1.00 0.00 C ATOM 633 CG ASN A 46 6.889 -7.916 -5.510 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.706 -7.014 -5.686 1.00 0.00 O ATOM 635 ND2 ASN A 46 6.988 -9.083 -6.118 1.00 0.00 N ATOM 636 OXT ASN A 46 6.791 -6.095 -2.390 1.00 0.00 O ATOM 0 H ASN A 46 4.073 -7.476 -2.665 1.00 0.00 H new ATOM 0 HA ASN A 46 6.354 -9.224 -3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.846 -8.289 -4.993 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.411 -6.684 -4.575 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.762 -9.260 -6.759 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.291 -9.808 -5.947 1.00 0.00 H new TER 643 ASN A 46