USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 158:sc= -0.232 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0268 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0255 X(o=-0.025,f=-0.0067) USER MOD Single : A 14 ASN : amide:sc= -0.0743 K(o=-0.074,f=-2.1!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 84:sc= 0.557 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -76:sc= -1.67! USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -3.02! C(o=-3!,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -3.997 -2.865 2.302 1.00 0.00 N ATOM 17 CA THR A 2 -3.370 -2.695 0.960 1.00 0.00 C ATOM 18 C THR A 2 -2.441 -3.869 0.652 1.00 0.00 C ATOM 19 O THR A 2 -1.787 -4.405 1.524 1.00 0.00 O ATOM 20 CB THR A 2 -2.570 -1.396 1.057 1.00 0.00 C ATOM 21 OG1 THR A 2 -3.451 -0.316 1.334 1.00 0.00 O ATOM 22 CG2 THR A 2 -1.847 -1.142 -0.266 1.00 0.00 C ATOM 0 HA THR A 2 -4.113 -2.661 0.163 1.00 0.00 H new ATOM 0 HB THR A 2 -1.837 -1.480 1.859 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.948 0.422 1.737 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.277 -0.216 -0.197 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.170 -1.970 -0.476 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.578 -1.059 -1.070 1.00 0.00 H new ATOM 30 N CYS A 3 -2.372 -4.264 -0.587 1.00 0.00 N ATOM 31 CA CYS A 3 -1.478 -5.398 -0.963 1.00 0.00 C ATOM 32 C CYS A 3 -0.444 -4.929 -1.990 1.00 0.00 C ATOM 33 O CYS A 3 -0.775 -4.612 -3.115 1.00 0.00 O ATOM 34 CB CYS A 3 -2.402 -6.450 -1.579 1.00 0.00 C ATOM 35 SG CYS A 3 -3.369 -7.251 -0.274 1.00 0.00 S ATOM 0 H CYS A 3 -2.896 -3.851 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.929 -5.792 -0.108 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.068 -5.983 -2.304 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.815 -7.193 -2.118 1.00 0.00 H new ATOM 40 N CYS A 4 0.805 -4.882 -1.615 1.00 0.00 N ATOM 41 CA CYS A 4 1.851 -4.430 -2.577 1.00 0.00 C ATOM 42 C CYS A 4 2.915 -5.517 -2.750 1.00 0.00 C ATOM 43 O CYS A 4 3.222 -6.240 -1.824 1.00 0.00 O ATOM 44 CB CYS A 4 2.459 -3.177 -1.943 1.00 0.00 C ATOM 45 SG CYS A 4 2.677 -1.902 -3.208 1.00 0.00 S ATOM 0 H CYS A 4 1.146 -5.136 -0.688 1.00 0.00 H new ATOM 0 HA CYS A 4 1.442 -4.227 -3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.811 -2.808 -1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.419 -3.418 -1.486 1.00 0.00 H new ATOM 50 N PRO A 5 3.445 -5.592 -3.942 1.00 0.00 N ATOM 51 CA PRO A 5 4.490 -6.600 -4.250 1.00 0.00 C ATOM 52 C PRO A 5 5.814 -6.214 -3.591 1.00 0.00 C ATOM 53 O PRO A 5 6.072 -6.534 -2.448 1.00 0.00 O ATOM 54 CB PRO A 5 4.613 -6.533 -5.769 1.00 0.00 C ATOM 55 CG PRO A 5 4.148 -5.160 -6.134 1.00 0.00 C ATOM 56 CD PRO A 5 3.124 -4.755 -5.104 1.00 0.00 C ATOM 0 HA PRO A 5 4.242 -7.597 -3.885 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.641 -6.700 -6.090 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.002 -7.297 -6.249 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.983 -4.460 -6.144 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.714 -5.153 -7.134 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.196 -3.694 -4.865 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.109 -4.934 -5.458 1.00 0.00 H new ATOM 64 N SER A 6 6.656 -5.529 -4.314 1.00 0.00 N ATOM 65 CA SER A 6 7.971 -5.116 -3.743 1.00 0.00 C ATOM 66 C SER A 6 7.795 -4.623 -2.304 1.00 0.00 C ATOM 67 O SER A 6 7.239 -3.570 -2.061 1.00 0.00 O ATOM 68 CB SER A 6 8.455 -3.979 -4.643 1.00 0.00 C ATOM 69 OG SER A 6 9.295 -3.112 -3.893 1.00 0.00 O ATOM 0 H SER A 6 6.491 -5.236 -5.277 1.00 0.00 H new ATOM 0 HA SER A 6 8.682 -5.941 -3.710 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.999 -4.382 -5.497 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.604 -3.426 -5.040 1.00 0.00 H new ATOM 0 HG SER A 6 9.608 -2.383 -4.467 1.00 0.00 H new ATOM 75 N ILE A 7 8.265 -5.376 -1.346 1.00 0.00 N ATOM 76 CA ILE A 7 8.126 -4.946 0.075 1.00 0.00 C ATOM 77 C ILE A 7 8.474 -3.462 0.214 1.00 0.00 C ATOM 78 O ILE A 7 7.726 -2.690 0.778 1.00 0.00 O ATOM 79 CB ILE A 7 9.123 -5.805 0.855 1.00 0.00 C ATOM 80 CG1 ILE A 7 8.724 -7.279 0.745 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.115 -5.385 2.326 1.00 0.00 C ATOM 82 CD1 ILE A 7 9.889 -8.078 0.158 1.00 0.00 C ATOM 0 H ILE A 7 8.738 -6.269 -1.486 1.00 0.00 H new ATOM 0 HA ILE A 7 7.108 -5.071 0.444 1.00 0.00 H new ATOM 0 HB ILE A 7 10.122 -5.667 0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.459 -7.670 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.842 -7.382 0.112 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.825 -5.996 2.883 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.399 -4.336 2.406 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.116 -5.523 2.738 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.607 -9.128 0.079 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.133 -7.692 -0.832 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.759 -7.984 0.808 1.00 0.00 H new ATOM 94 N VAL A 8 9.604 -3.055 -0.300 1.00 0.00 N ATOM 95 CA VAL A 8 9.993 -1.620 -0.197 1.00 0.00 C ATOM 96 C VAL A 8 8.812 -0.731 -0.592 1.00 0.00 C ATOM 97 O VAL A 8 8.542 0.276 0.034 1.00 0.00 O ATOM 98 CB VAL A 8 11.146 -1.445 -1.183 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.517 0.036 -1.278 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.357 -2.243 -0.694 1.00 0.00 C ATOM 0 H VAL A 8 10.273 -3.653 -0.785 1.00 0.00 H new ATOM 0 HA VAL A 8 10.282 -1.342 0.816 1.00 0.00 H new ATOM 0 HB VAL A 8 10.843 -1.806 -2.166 1.00 0.00 H new ATOM 0 HG11 VAL A 8 12.340 0.161 -1.982 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.654 0.606 -1.624 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.821 0.399 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 8 13.182 -2.120 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.659 -1.880 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.094 -3.298 -0.625 1.00 0.00 H new ATOM 110 N ALA A 9 8.105 -1.096 -1.625 1.00 0.00 N ATOM 111 CA ALA A 9 6.940 -0.275 -2.059 1.00 0.00 C ATOM 112 C ALA A 9 5.958 -0.109 -0.898 1.00 0.00 C ATOM 113 O ALA A 9 5.502 0.979 -0.607 1.00 0.00 O ATOM 114 CB ALA A 9 6.295 -1.070 -3.196 1.00 0.00 C ATOM 0 H ALA A 9 8.284 -1.928 -2.188 1.00 0.00 H new ATOM 0 HA ALA A 9 7.233 0.725 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.426 -0.529 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.016 -1.202 -4.003 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.983 -2.046 -2.826 1.00 0.00 H new ATOM 120 N ARG A 10 5.630 -1.182 -0.232 1.00 0.00 N ATOM 121 CA ARG A 10 4.679 -1.089 0.913 1.00 0.00 C ATOM 122 C ARG A 10 5.247 -0.176 2.002 1.00 0.00 C ATOM 123 O ARG A 10 4.544 0.627 2.581 1.00 0.00 O ATOM 124 CB ARG A 10 4.543 -2.520 1.431 1.00 0.00 C ATOM 125 CG ARG A 10 3.873 -2.502 2.806 1.00 0.00 C ATOM 126 CD ARG A 10 2.594 -3.342 2.759 1.00 0.00 C ATOM 127 NE ARG A 10 2.978 -4.660 3.337 1.00 0.00 N ATOM 128 CZ ARG A 10 2.494 -5.033 4.490 1.00 0.00 C ATOM 129 NH1 ARG A 10 2.351 -4.162 5.449 1.00 0.00 N ATOM 130 NH2 ARG A 10 2.152 -6.278 4.681 1.00 0.00 N ATOM 0 H ARG A 10 5.979 -2.120 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 10 3.718 -0.669 0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.953 -3.116 0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.525 -2.989 1.499 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.554 -2.898 3.560 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.638 -1.478 3.095 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.794 -2.876 3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.230 -3.450 1.737 1.00 0.00 H new ATOM 0 HE ARG A 10 3.619 -5.271 2.831 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.617 -3.189 5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.973 -4.453 6.350 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.263 -6.958 3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.774 -6.570 5.582 1.00 0.00 H new ATOM 144 N SER A 11 6.514 -0.293 2.287 1.00 0.00 N ATOM 145 CA SER A 11 7.121 0.570 3.340 1.00 0.00 C ATOM 146 C SER A 11 6.858 2.046 3.031 1.00 0.00 C ATOM 147 O SER A 11 6.428 2.801 3.882 1.00 0.00 O ATOM 148 CB SER A 11 8.617 0.266 3.288 1.00 0.00 C ATOM 149 OG SER A 11 8.982 -0.482 4.441 1.00 0.00 O ATOM 0 H SER A 11 7.155 -0.947 1.838 1.00 0.00 H new ATOM 0 HA SER A 11 6.702 0.375 4.327 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.855 -0.296 2.385 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.188 1.194 3.246 1.00 0.00 H new ATOM 0 HG SER A 11 9.941 -0.681 4.412 1.00 0.00 H new ATOM 155 N ASN A 12 7.108 2.465 1.821 1.00 0.00 N ATOM 156 CA ASN A 12 6.867 3.892 1.464 1.00 0.00 C ATOM 157 C ASN A 12 5.370 4.204 1.534 1.00 0.00 C ATOM 158 O ASN A 12 4.969 5.340 1.687 1.00 0.00 O ATOM 159 CB ASN A 12 7.379 4.036 0.031 1.00 0.00 C ATOM 160 CG ASN A 12 8.901 3.881 0.015 1.00 0.00 C ATOM 161 OD1 ASN A 12 9.613 4.715 0.536 1.00 0.00 O ATOM 162 ND2 ASN A 12 9.431 2.839 -0.564 1.00 0.00 N ATOM 0 H ASN A 12 7.468 1.882 1.065 1.00 0.00 H new ATOM 0 HA ASN A 12 7.369 4.580 2.144 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.919 3.282 -0.608 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.098 5.009 -0.371 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.444 2.724 -0.579 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.832 2.139 -1.001 1.00 0.00 H new ATOM 169 N PHE A 13 4.542 3.201 1.427 1.00 0.00 N ATOM 170 CA PHE A 13 3.071 3.438 1.493 1.00 0.00 C ATOM 171 C PHE A 13 2.651 3.715 2.939 1.00 0.00 C ATOM 172 O PHE A 13 1.769 4.510 3.201 1.00 0.00 O ATOM 173 CB PHE A 13 2.439 2.141 0.983 1.00 0.00 C ATOM 174 CG PHE A 13 0.954 2.157 1.256 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.124 3.044 0.561 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.409 1.283 2.204 1.00 0.00 C ATOM 177 CE1 PHE A 13 -1.253 3.056 0.814 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.967 1.295 2.457 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.799 2.183 1.762 1.00 0.00 C ATOM 0 H PHE A 13 4.820 2.228 1.297 1.00 0.00 H new ATOM 0 HA PHE A 13 2.759 4.299 0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.621 2.032 -0.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.899 1.283 1.473 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.545 3.719 -0.170 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.051 0.599 2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.894 3.739 0.277 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.388 0.620 3.188 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.861 2.194 1.958 1.00 0.00 H new ATOM 189 N ASN A 14 3.288 3.073 3.882 1.00 0.00 N ATOM 190 CA ASN A 14 2.934 3.304 5.311 1.00 0.00 C ATOM 191 C ASN A 14 3.247 4.753 5.686 1.00 0.00 C ATOM 192 O ASN A 14 2.415 5.465 6.214 1.00 0.00 O ATOM 193 CB ASN A 14 3.817 2.339 6.104 1.00 0.00 C ATOM 194 CG ASN A 14 3.205 0.937 6.069 1.00 0.00 C ATOM 195 OD1 ASN A 14 2.014 0.787 5.879 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.974 -0.103 6.245 1.00 0.00 N ATOM 0 H ASN A 14 4.037 2.399 3.724 1.00 0.00 H new ATOM 0 HA ASN A 14 1.876 3.136 5.514 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.822 2.319 5.682 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.911 2.680 7.135 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.575 -1.042 6.223 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.974 0.023 6.404 1.00 0.00 H new ATOM 203 N VAL A 15 4.439 5.196 5.404 1.00 0.00 N ATOM 204 CA VAL A 15 4.811 6.600 5.728 1.00 0.00 C ATOM 205 C VAL A 15 3.806 7.556 5.072 1.00 0.00 C ATOM 206 O VAL A 15 3.250 8.426 5.711 1.00 0.00 O ATOM 207 CB VAL A 15 6.234 6.758 5.155 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.273 7.793 4.023 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.180 7.200 6.273 1.00 0.00 C ATOM 0 H VAL A 15 5.174 4.644 4.962 1.00 0.00 H new ATOM 0 HA VAL A 15 4.792 6.828 6.794 1.00 0.00 H new ATOM 0 HB VAL A 15 6.546 5.796 4.748 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.291 7.878 3.643 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.610 7.476 3.218 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.945 8.761 4.403 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.188 7.313 5.873 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.842 8.153 6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.185 6.449 7.063 1.00 0.00 H new ATOM 219 N CYS A 16 3.570 7.392 3.799 1.00 0.00 N ATOM 220 CA CYS A 16 2.600 8.282 3.099 1.00 0.00 C ATOM 221 C CYS A 16 1.305 8.379 3.906 1.00 0.00 C ATOM 222 O CYS A 16 0.600 9.367 3.851 1.00 0.00 O ATOM 223 CB CYS A 16 2.335 7.608 1.752 1.00 0.00 C ATOM 224 SG CYS A 16 1.181 8.620 0.794 1.00 0.00 S ATOM 0 H CYS A 16 4.007 6.680 3.213 1.00 0.00 H new ATOM 0 HA CYS A 16 2.984 9.295 2.978 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.269 7.484 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.921 6.611 1.906 1.00 0.00 H new ATOM 229 N ARG A 17 0.985 7.357 4.653 1.00 0.00 N ATOM 230 CA ARG A 17 -0.265 7.386 5.466 1.00 0.00 C ATOM 231 C ARG A 17 -0.012 8.106 6.793 1.00 0.00 C ATOM 232 O ARG A 17 -0.925 8.581 7.438 1.00 0.00 O ATOM 233 CB ARG A 17 -0.613 5.918 5.708 1.00 0.00 C ATOM 234 CG ARG A 17 -1.850 5.827 6.602 1.00 0.00 C ATOM 235 CD ARG A 17 -3.102 5.693 5.731 1.00 0.00 C ATOM 236 NE ARG A 17 -4.207 5.404 6.687 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.449 5.580 6.322 1.00 0.00 C ATOM 238 NH1 ARG A 17 -5.807 6.696 5.747 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.331 4.643 6.533 1.00 0.00 N ATOM 0 H ARG A 17 1.536 6.502 4.735 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.074 7.918 4.965 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.800 5.416 4.758 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.227 5.407 6.178 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.766 4.970 7.271 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.924 6.715 7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.293 6.609 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.991 4.891 5.001 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.994 5.069 7.626 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.117 7.429 5.583 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.776 6.835 5.462 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.051 3.772 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.300 4.782 6.248 1.00 0.00 H new ATOM 253 N LEU A 18 1.225 8.191 7.204 1.00 0.00 N ATOM 254 CA LEU A 18 1.541 8.882 8.487 1.00 0.00 C ATOM 255 C LEU A 18 0.867 10.262 8.548 1.00 0.00 C ATOM 256 O LEU A 18 0.287 10.611 9.556 1.00 0.00 O ATOM 257 CB LEU A 18 3.067 9.013 8.507 1.00 0.00 C ATOM 258 CG LEU A 18 3.519 9.541 9.869 1.00 0.00 C ATOM 259 CD1 LEU A 18 3.164 11.025 9.985 1.00 0.00 C ATOM 260 CD2 LEU A 18 2.816 8.761 10.982 1.00 0.00 C ATOM 0 H LEU A 18 2.030 7.812 6.706 1.00 0.00 H new ATOM 0 HA LEU A 18 1.172 8.327 9.349 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.528 8.045 8.310 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.394 9.689 7.717 1.00 0.00 H new ATOM 0 HG LEU A 18 4.598 9.416 9.965 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.486 11.401 10.956 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.667 11.582 9.195 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.086 11.150 9.887 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.140 9.139 11.952 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.737 8.883 10.887 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.070 7.704 10.902 1.00 0.00 H new ATOM 272 N PRO A 19 0.957 11.011 7.473 1.00 0.00 N ATOM 273 CA PRO A 19 0.332 12.356 7.447 1.00 0.00 C ATOM 274 C PRO A 19 -1.192 12.225 7.350 1.00 0.00 C ATOM 275 O PRO A 19 -1.764 11.227 7.739 1.00 0.00 O ATOM 276 CB PRO A 19 0.916 13.000 6.190 1.00 0.00 C ATOM 277 CG PRO A 19 1.294 11.858 5.308 1.00 0.00 C ATOM 278 CD PRO A 19 1.630 10.696 6.204 1.00 0.00 C ATOM 0 HA PRO A 19 0.529 12.945 8.343 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.187 13.649 5.704 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.782 13.617 6.429 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.474 11.602 4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.147 12.121 4.683 1.00 0.00 H new ATOM 0 HD2 PRO A 19 1.272 9.755 5.786 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.707 10.596 6.339 1.00 0.00 H new ATOM 286 N GLY A 20 -1.853 13.226 6.839 1.00 0.00 N ATOM 287 CA GLY A 20 -3.337 13.159 6.723 1.00 0.00 C ATOM 288 C GLY A 20 -3.727 12.752 5.301 1.00 0.00 C ATOM 289 O GLY A 20 -4.542 13.391 4.664 1.00 0.00 O ATOM 0 H GLY A 20 -1.430 14.088 6.496 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.735 12.440 7.439 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -3.774 14.127 6.967 1.00 0.00 H new ATOM 293 N THR A 21 -3.154 11.695 4.797 1.00 0.00 N ATOM 294 CA THR A 21 -3.497 11.248 3.416 1.00 0.00 C ATOM 295 C THR A 21 -4.172 9.877 3.460 1.00 0.00 C ATOM 296 O THR A 21 -3.780 9.016 4.224 1.00 0.00 O ATOM 297 CB THR A 21 -2.156 11.163 2.682 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.536 12.441 2.687 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.388 10.711 1.239 1.00 0.00 C ATOM 0 H THR A 21 -2.463 11.121 5.280 1.00 0.00 H new ATOM 0 HA THR A 21 -4.190 11.928 2.920 1.00 0.00 H new ATOM 0 HB THR A 21 -1.511 10.443 3.185 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.676 12.389 2.219 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.432 10.651 0.718 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.864 9.731 1.237 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.033 11.429 0.732 1.00 0.00 H new ATOM 307 N PRO A 22 -5.171 9.717 2.635 1.00 0.00 N ATOM 308 CA PRO A 22 -5.911 8.433 2.578 1.00 0.00 C ATOM 309 C PRO A 22 -5.047 7.350 1.926 1.00 0.00 C ATOM 310 O PRO A 22 -4.033 7.633 1.318 1.00 0.00 O ATOM 311 CB PRO A 22 -7.129 8.757 1.717 1.00 0.00 C ATOM 312 CG PRO A 22 -6.711 9.925 0.882 1.00 0.00 C ATOM 313 CD PRO A 22 -5.701 10.703 1.686 1.00 0.00 C ATOM 0 HA PRO A 22 -6.185 8.050 3.561 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.410 7.907 1.095 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.994 9.001 2.333 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.278 9.590 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.570 10.549 0.634 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.914 11.111 1.052 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.163 11.545 2.201 1.00 0.00 H new ATOM 321 N GLU A 23 -5.436 6.113 2.053 1.00 0.00 N ATOM 322 CA GLU A 23 -4.636 5.010 1.448 1.00 0.00 C ATOM 323 C GLU A 23 -4.728 5.059 -0.080 1.00 0.00 C ATOM 324 O GLU A 23 -3.736 4.948 -0.774 1.00 0.00 O ATOM 325 CB GLU A 23 -5.269 3.726 1.983 1.00 0.00 C ATOM 326 CG GLU A 23 -5.282 3.761 3.512 1.00 0.00 C ATOM 327 CD GLU A 23 -5.932 2.484 4.047 1.00 0.00 C ATOM 328 OE1 GLU A 23 -5.490 1.414 3.665 1.00 0.00 O ATOM 329 OE2 GLU A 23 -6.859 2.599 4.832 1.00 0.00 O ATOM 0 H GLU A 23 -6.275 5.816 2.551 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.578 5.082 1.701 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.285 3.623 1.603 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.709 2.859 1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.265 3.851 3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.831 4.635 3.862 1.00 0.00 H new ATOM 336 N ALA A 24 -5.909 5.218 -0.610 1.00 0.00 N ATOM 337 CA ALA A 24 -6.059 5.269 -2.092 1.00 0.00 C ATOM 338 C ALA A 24 -5.012 6.206 -2.702 1.00 0.00 C ATOM 339 O ALA A 24 -4.377 5.884 -3.687 1.00 0.00 O ATOM 340 CB ALA A 24 -7.468 5.813 -2.331 1.00 0.00 C ATOM 0 H ALA A 24 -6.776 5.315 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.915 4.292 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.655 5.880 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.198 5.144 -1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.556 6.803 -1.884 1.00 0.00 H new ATOM 346 N LEU A 25 -4.826 7.363 -2.127 1.00 0.00 N ATOM 347 CA LEU A 25 -3.821 8.313 -2.680 1.00 0.00 C ATOM 348 C LEU A 25 -2.418 7.703 -2.608 1.00 0.00 C ATOM 349 O LEU A 25 -1.677 7.717 -3.570 1.00 0.00 O ATOM 350 CB LEU A 25 -3.914 9.552 -1.790 1.00 0.00 C ATOM 351 CG LEU A 25 -3.949 10.807 -2.664 1.00 0.00 C ATOM 352 CD1 LEU A 25 -3.878 12.052 -1.777 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.753 10.797 -3.619 1.00 0.00 C ATOM 0 H LEU A 25 -5.326 7.690 -1.300 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.010 8.549 -3.727 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.810 9.502 -1.171 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.061 9.591 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.876 10.822 -3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.903 12.945 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.728 12.062 -1.095 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.952 12.037 -1.202 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.777 11.691 -4.242 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.828 10.781 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.801 9.912 -4.253 1.00 0.00 H new ATOM 365 N CYS A 26 -2.046 7.167 -1.477 1.00 0.00 N ATOM 366 CA CYS A 26 -0.688 6.559 -1.357 1.00 0.00 C ATOM 367 C CYS A 26 -0.602 5.294 -2.214 1.00 0.00 C ATOM 368 O CYS A 26 0.361 5.080 -2.924 1.00 0.00 O ATOM 369 CB CYS A 26 -0.528 6.222 0.126 1.00 0.00 C ATOM 370 SG CYS A 26 -0.613 7.743 1.101 1.00 0.00 S ATOM 0 H CYS A 26 -2.620 7.123 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 26 0.098 7.230 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.311 5.532 0.440 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.425 5.721 0.296 1.00 0.00 H new ATOM 375 N ALA A 27 -1.600 4.456 -2.159 1.00 0.00 N ATOM 376 CA ALA A 27 -1.571 3.211 -2.979 1.00 0.00 C ATOM 377 C ALA A 27 -1.218 3.551 -4.428 1.00 0.00 C ATOM 378 O ALA A 27 -0.513 2.820 -5.094 1.00 0.00 O ATOM 379 CB ALA A 27 -2.987 2.643 -2.889 1.00 0.00 C ATOM 0 H ALA A 27 -2.433 4.578 -1.583 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.826 2.497 -2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.047 1.722 -3.469 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.229 2.432 -1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.696 3.369 -3.286 1.00 0.00 H new ATOM 385 N THR A 28 -1.701 4.660 -4.919 1.00 0.00 N ATOM 386 CA THR A 28 -1.391 5.053 -6.325 1.00 0.00 C ATOM 387 C THR A 28 0.065 5.514 -6.430 1.00 0.00 C ATOM 388 O THR A 28 0.759 5.204 -7.378 1.00 0.00 O ATOM 389 CB THR A 28 -2.344 6.209 -6.633 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.686 5.746 -6.567 1.00 0.00 O ATOM 391 CG2 THR A 28 -2.058 6.752 -8.034 1.00 0.00 C ATOM 0 H THR A 28 -2.297 5.311 -4.408 1.00 0.00 H new ATOM 0 HA THR A 28 -1.516 4.227 -7.025 1.00 0.00 H new ATOM 0 HB THR A 28 -2.197 7.004 -5.902 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.991 5.760 -5.636 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.738 7.575 -8.251 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.029 7.109 -8.083 1.00 0.00 H new ATOM 0 HG23 THR A 28 -2.202 5.959 -8.768 1.00 0.00 H new ATOM 399 N TYR A 29 0.531 6.252 -5.461 1.00 0.00 N ATOM 400 CA TYR A 29 1.942 6.733 -5.500 1.00 0.00 C ATOM 401 C TYR A 29 2.892 5.607 -5.083 1.00 0.00 C ATOM 402 O TYR A 29 4.096 5.718 -5.206 1.00 0.00 O ATOM 403 CB TYR A 29 1.995 7.881 -4.493 1.00 0.00 C ATOM 404 CG TYR A 29 3.054 8.873 -4.909 1.00 0.00 C ATOM 405 CD1 TYR A 29 4.262 8.941 -4.206 1.00 0.00 C ATOM 406 CD2 TYR A 29 2.827 9.724 -5.997 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.244 9.860 -4.591 1.00 0.00 C ATOM 408 CE2 TYR A 29 3.809 10.644 -6.382 1.00 0.00 C ATOM 409 CZ TYR A 29 5.019 10.712 -5.679 1.00 0.00 C ATOM 410 OH TYR A 29 5.987 11.618 -6.058 1.00 0.00 O ATOM 0 H TYR A 29 -0.004 6.543 -4.643 1.00 0.00 H new ATOM 0 HA TYR A 29 2.245 7.052 -6.497 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.024 8.373 -4.436 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.215 7.495 -3.498 1.00 0.00 H new ATOM 0 HD1 TYR A 29 4.436 8.284 -3.367 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.894 9.671 -6.539 1.00 0.00 H new ATOM 0 HE1 TYR A 29 6.176 9.912 -4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 29 3.634 11.301 -7.221 1.00 0.00 H new ATOM 0 HH TYR A 29 5.671 12.131 -6.831 1.00 0.00 H new ATOM 420 N THR A 30 2.358 4.524 -4.587 1.00 0.00 N ATOM 421 CA THR A 30 3.226 3.389 -4.160 1.00 0.00 C ATOM 422 C THR A 30 3.044 2.200 -5.107 1.00 0.00 C ATOM 423 O THR A 30 3.876 1.318 -5.179 1.00 0.00 O ATOM 424 CB THR A 30 2.743 3.033 -2.753 1.00 0.00 C ATOM 425 OG1 THR A 30 1.325 2.951 -2.749 1.00 0.00 O ATOM 426 CG2 THR A 30 3.196 4.112 -1.768 1.00 0.00 C ATOM 0 H THR A 30 1.357 4.376 -4.459 1.00 0.00 H new ATOM 0 HA THR A 30 4.285 3.648 -4.176 1.00 0.00 H new ATOM 0 HB THR A 30 3.164 2.073 -2.455 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.945 3.854 -2.758 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.851 3.858 -0.766 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.284 4.175 -1.772 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.776 5.073 -2.063 1.00 0.00 H new ATOM 434 N GLY A 31 1.962 2.171 -5.836 1.00 0.00 N ATOM 435 CA GLY A 31 1.726 1.041 -6.779 1.00 0.00 C ATOM 436 C GLY A 31 1.069 -0.123 -6.035 1.00 0.00 C ATOM 437 O GLY A 31 1.158 -1.263 -6.446 1.00 0.00 O ATOM 0 H GLY A 31 1.231 2.882 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.087 1.367 -7.600 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.670 0.718 -7.218 1.00 0.00 H new ATOM 441 N CYS A 32 0.410 0.152 -4.944 1.00 0.00 N ATOM 442 CA CYS A 32 -0.254 -0.942 -4.179 1.00 0.00 C ATOM 443 C CYS A 32 -1.755 -0.963 -4.480 1.00 0.00 C ATOM 444 O CYS A 32 -2.282 -0.071 -5.114 1.00 0.00 O ATOM 445 CB CYS A 32 -0.009 -0.604 -2.706 1.00 0.00 C ATOM 446 SG CYS A 32 1.752 -0.278 -2.444 1.00 0.00 S ATOM 0 H CYS A 32 0.302 1.086 -4.549 1.00 0.00 H new ATOM 0 HA CYS A 32 0.138 -1.924 -4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.597 0.268 -2.420 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.334 -1.430 -2.074 1.00 0.00 H new ATOM 451 N ILE A 33 -2.448 -1.972 -4.027 1.00 0.00 N ATOM 452 CA ILE A 33 -3.914 -2.047 -4.285 1.00 0.00 C ATOM 453 C ILE A 33 -4.673 -2.158 -2.961 1.00 0.00 C ATOM 454 O ILE A 33 -4.135 -2.596 -1.964 1.00 0.00 O ATOM 455 CB ILE A 33 -4.109 -3.311 -5.122 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.424 -4.490 -4.428 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.493 -3.107 -6.506 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.821 -5.791 -5.127 1.00 0.00 C ATOM 0 H ILE A 33 -2.062 -2.748 -3.489 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.290 -1.161 -4.797 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.174 -3.518 -5.226 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.342 -4.364 -4.457 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.713 -4.526 -3.378 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.632 -4.009 -7.103 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.979 -2.266 -7.000 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.428 -2.901 -6.403 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.334 -6.632 -4.634 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.902 -5.917 -5.075 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.510 -5.753 -6.171 1.00 0.00 H new ATOM 470 N ILE A 34 -5.916 -1.763 -2.940 1.00 0.00 N ATOM 471 CA ILE A 34 -6.699 -1.848 -1.675 1.00 0.00 C ATOM 472 C ILE A 34 -7.705 -2.997 -1.747 1.00 0.00 C ATOM 473 O ILE A 34 -8.163 -3.370 -2.809 1.00 0.00 O ATOM 474 CB ILE A 34 -7.428 -0.510 -1.568 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.426 0.591 -1.220 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.491 -0.593 -0.472 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.848 0.339 0.173 1.00 0.00 C ATOM 0 H ILE A 34 -6.422 -1.386 -3.741 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.061 -2.038 -0.811 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.905 -0.281 -2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.625 0.614 -1.958 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.915 1.565 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.011 0.362 -0.396 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -9.207 -1.377 -0.718 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.014 -0.823 0.481 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.134 1.125 0.418 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.654 0.339 0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.343 -0.627 0.188 1.00 0.00 H new ATOM 489 N ILE A 35 -8.056 -3.557 -0.623 1.00 0.00 N ATOM 490 CA ILE A 35 -9.039 -4.682 -0.622 1.00 0.00 C ATOM 491 C ILE A 35 -9.733 -4.782 0.742 1.00 0.00 C ATOM 492 O ILE A 35 -9.166 -4.427 1.757 1.00 0.00 O ATOM 493 CB ILE A 35 -8.216 -5.942 -0.902 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.913 -5.896 -0.100 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.892 -6.017 -2.395 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.349 -7.311 0.037 1.00 0.00 C ATOM 0 H ILE A 35 -7.706 -3.286 0.296 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.823 -4.539 -1.366 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.790 -6.821 -0.608 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.189 -5.251 -0.598 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.095 -5.468 0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.306 -6.914 -2.596 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.819 -6.054 -2.967 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.320 -5.137 -2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.421 -7.279 0.608 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.072 -7.942 0.554 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.152 -7.722 -0.953 1.00 0.00 H new ATOM 508 N PRO A 36 -10.947 -5.261 0.710 1.00 0.00 N ATOM 509 CA PRO A 36 -11.745 -5.409 1.952 1.00 0.00 C ATOM 510 C PRO A 36 -11.272 -6.619 2.767 1.00 0.00 C ATOM 511 O PRO A 36 -11.861 -6.968 3.771 1.00 0.00 O ATOM 512 CB PRO A 36 -13.164 -5.634 1.440 1.00 0.00 C ATOM 513 CG PRO A 36 -13.000 -6.204 0.066 1.00 0.00 C ATOM 514 CD PRO A 36 -11.685 -5.703 -0.478 1.00 0.00 C ATOM 0 HA PRO A 36 -11.658 -4.547 2.613 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.712 -6.318 2.087 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.726 -4.700 1.414 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.011 -7.293 0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.824 -5.896 -0.578 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.149 -6.489 -1.010 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.832 -4.884 -1.183 1.00 0.00 H new ATOM 553 N CYS A 40 -3.992 -10.991 -0.183 1.00 0.00 N ATOM 554 CA CYS A 40 -3.482 -10.505 -1.498 1.00 0.00 C ATOM 555 C CYS A 40 -3.317 -11.688 -2.457 1.00 0.00 C ATOM 556 O CYS A 40 -3.350 -12.829 -2.043 1.00 0.00 O ATOM 557 CB CYS A 40 -2.124 -9.860 -1.199 1.00 0.00 C ATOM 558 SG CYS A 40 -2.242 -8.830 0.288 1.00 0.00 S ATOM 0 HA CYS A 40 -4.164 -9.797 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.368 -10.633 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.805 -9.254 -2.047 1.00 0.00 H new ATOM 563 N PRO A 41 -3.149 -11.375 -3.713 1.00 0.00 N ATOM 564 CA PRO A 41 -2.982 -12.425 -4.747 1.00 0.00 C ATOM 565 C PRO A 41 -1.549 -12.973 -4.769 1.00 0.00 C ATOM 566 O PRO A 41 -1.043 -13.348 -5.807 1.00 0.00 O ATOM 567 CB PRO A 41 -3.278 -11.689 -6.048 1.00 0.00 C ATOM 568 CG PRO A 41 -2.970 -10.250 -5.769 1.00 0.00 C ATOM 569 CD PRO A 41 -3.108 -10.025 -4.283 1.00 0.00 C ATOM 0 HA PRO A 41 -3.629 -13.285 -4.571 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.665 -12.071 -6.864 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.319 -11.818 -6.344 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.961 -10.005 -6.100 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.652 -9.601 -6.318 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.269 -9.452 -3.888 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.014 -9.467 -4.048 1.00 0.00 H new ATOM 577 N GLY A 42 -0.891 -13.029 -3.642 1.00 0.00 N ATOM 578 CA GLY A 42 0.504 -13.557 -3.623 1.00 0.00 C ATOM 579 C GLY A 42 1.416 -12.627 -4.424 1.00 0.00 C ATOM 580 O GLY A 42 2.273 -11.962 -3.878 1.00 0.00 O ATOM 0 H GLY A 42 -1.257 -12.733 -2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.860 -13.635 -2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.529 -14.561 -4.047 1.00 0.00 H new ATOM 584 N ASP A 43 1.240 -12.571 -5.717 1.00 0.00 N ATOM 585 CA ASP A 43 2.101 -11.679 -6.545 1.00 0.00 C ATOM 586 C ASP A 43 2.154 -10.284 -5.919 1.00 0.00 C ATOM 587 O ASP A 43 3.193 -9.658 -5.858 1.00 0.00 O ATOM 588 CB ASP A 43 1.423 -11.631 -7.915 1.00 0.00 C ATOM 589 CG ASP A 43 2.396 -12.136 -8.980 1.00 0.00 C ATOM 590 OD1 ASP A 43 2.014 -13.012 -9.737 1.00 0.00 O ATOM 591 OD2 ASP A 43 3.510 -11.638 -9.021 1.00 0.00 O ATOM 0 H ASP A 43 0.540 -13.103 -6.234 1.00 0.00 H new ATOM 0 HA ASP A 43 3.128 -12.038 -6.617 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.522 -12.245 -7.909 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.113 -10.612 -8.144 1.00 0.00 H new ATOM 596 N TYR A 44 1.040 -9.798 -5.446 1.00 0.00 N ATOM 597 CA TYR A 44 1.021 -8.448 -4.815 1.00 0.00 C ATOM 598 C TYR A 44 0.890 -8.585 -3.296 1.00 0.00 C ATOM 599 O TYR A 44 0.288 -7.760 -2.637 1.00 0.00 O ATOM 600 CB TYR A 44 -0.210 -7.754 -5.400 1.00 0.00 C ATOM 601 CG TYR A 44 0.227 -6.675 -6.361 1.00 0.00 C ATOM 602 CD1 TYR A 44 -0.443 -5.446 -6.384 1.00 0.00 C ATOM 603 CD2 TYR A 44 1.300 -6.903 -7.230 1.00 0.00 C ATOM 604 CE1 TYR A 44 -0.039 -4.444 -7.276 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.705 -5.902 -8.121 1.00 0.00 C ATOM 606 CZ TYR A 44 1.035 -4.672 -8.144 1.00 0.00 C ATOM 607 OH TYR A 44 1.434 -3.686 -9.021 1.00 0.00 O ATOM 0 H TYR A 44 0.140 -10.278 -5.469 1.00 0.00 H new ATOM 0 HA TYR A 44 1.934 -7.885 -5.009 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.840 -8.480 -5.914 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.811 -7.321 -4.600 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.272 -5.270 -5.714 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.816 -7.852 -7.213 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.556 -3.496 -7.294 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.534 -6.078 -8.791 1.00 0.00 H new ATOM 0 HH TYR A 44 2.194 -4.007 -9.550 1.00 0.00 H new ATOM 617 N ALA A 45 1.447 -9.625 -2.737 1.00 0.00 N ATOM 618 CA ALA A 45 1.354 -9.821 -1.261 1.00 0.00 C ATOM 619 C ALA A 45 2.695 -9.492 -0.597 1.00 0.00 C ATOM 620 O ALA A 45 3.586 -10.315 -0.538 1.00 0.00 O ATOM 621 CB ALA A 45 1.018 -11.302 -1.080 1.00 0.00 C ATOM 0 H ALA A 45 1.963 -10.348 -3.239 1.00 0.00 H new ATOM 0 HA ALA A 45 0.606 -9.173 -0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.932 -11.528 -0.017 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.073 -11.524 -1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.809 -11.911 -1.518 1.00 0.00 H new ATOM 627 N ASN A 46 2.841 -8.294 -0.097 1.00 0.00 N ATOM 628 CA ASN A 46 4.123 -7.907 0.565 1.00 0.00 C ATOM 629 C ASN A 46 4.169 -6.391 0.778 1.00 0.00 C ATOM 630 O ASN A 46 5.186 -5.909 1.249 1.00 0.00 O ATOM 631 CB ASN A 46 5.227 -8.346 -0.400 1.00 0.00 C ATOM 632 CG ASN A 46 6.022 -9.493 0.224 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.549 -10.155 1.127 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.219 -9.760 -0.222 1.00 0.00 N ATOM 635 OXT ASN A 46 3.188 -5.739 0.462 1.00 0.00 O ATOM 0 H ASN A 46 2.128 -7.565 -0.118 1.00 0.00 H new ATOM 0 HA ASN A 46 4.235 -8.372 1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.792 -8.664 -1.347 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.888 -7.508 -0.619 1.00 0.00 H new ATOM 0 HD21 ASN A 46 7.757 -10.524 0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.616 -9.205 -0.980 1.00 0.00 H new