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+ 161:sc= 0.782 (180deg=0.632) USER MOD Single : A 1 THR OG1 : rot -139:sc= -0.178 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.178 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0314 K(o=-0.031,f=-1.2!) USER MOD Single : A 14 ASN : amide:sc= 1.06 K(o=1.1,f=-0.023) USER MOD Single : A 21 THR OG1 : rot 104:sc= 1.24 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 77:sc= 1.27 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= -0.299 K(o=-0.3,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -5.357 -3.441 7.286 1.00 0.00 N ATOM 2 CA THR A 1 -3.970 -3.764 6.895 1.00 0.00 C ATOM 3 C THR A 1 -3.707 -3.336 5.454 1.00 0.00 C ATOM 4 O THR A 1 -4.603 -3.390 4.608 1.00 0.00 O ATOM 5 CB THR A 1 -3.693 -5.274 7.055 1.00 0.00 C ATOM 6 OG1 THR A 1 -4.066 -5.695 8.372 1.00 0.00 O ATOM 7 CG2 THR A 1 -2.221 -5.595 6.829 1.00 0.00 C ATOM 0 H1 THR A 1 -5.623 -4.005 8.118 1.00 0.00 H new ATOM 0 H2 THR A 1 -5.426 -2.429 7.517 1.00 0.00 H new ATOM 0 H3 THR A 1 -6.000 -3.661 6.498 1.00 0.00 H new ATOM 0 HA THR A 1 -3.297 -3.215 7.554 1.00 0.00 H new ATOM 0 HB THR A 1 -4.282 -5.804 6.307 1.00 0.00 H new ATOM 0 HG1 THR A 1 -3.395 -6.320 8.718 1.00 0.00 H new ATOM 0 HG21 THR A 1 -2.060 -6.666 6.949 1.00 0.00 H new ATOM 0 HG22 THR A 1 -1.934 -5.295 5.821 1.00 0.00 H new ATOM 0 HG23 THR A 1 -1.615 -5.053 7.555 1.00 0.00 H new ATOM 17 N THR A 2 -2.488 -2.875 5.196 1.00 0.00 N ATOM 18 CA THR A 2 -2.069 -2.490 3.860 1.00 0.00 C ATOM 19 C THR A 2 -1.535 -3.706 3.103 1.00 0.00 C ATOM 20 O THR A 2 -0.664 -4.419 3.604 1.00 0.00 O ATOM 21 CB THR A 2 -0.975 -1.410 3.929 1.00 0.00 C ATOM 22 OG1 THR A 2 -1.345 -0.408 4.885 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.758 -0.754 2.575 1.00 0.00 C ATOM 0 H THR A 2 -1.767 -2.759 5.908 1.00 0.00 H new ATOM 0 HA THR A 2 -2.934 -2.088 3.333 1.00 0.00 H new ATOM 0 HB THR A 2 -0.045 -1.892 4.231 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.646 0.277 4.928 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.021 0.004 2.659 1.00 0.00 H new ATOM 0 HG22 THR A 2 -0.454 -1.509 1.850 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.685 -0.286 2.245 1.00 0.00 H new ATOM 31 N CYS A 3 -2.059 -3.941 1.913 1.00 0.00 N ATOM 32 CA CYS A 3 -1.664 -5.098 1.114 1.00 0.00 C ATOM 33 C CYS A 3 -1.226 -4.646 -0.280 1.00 0.00 C ATOM 34 O CYS A 3 -2.050 -4.227 -1.094 1.00 0.00 O ATOM 35 CB CYS A 3 -2.833 -6.086 1.009 1.00 0.00 C ATOM 36 SG CYS A 3 -3.753 -6.329 2.571 1.00 0.00 S ATOM 0 H CYS A 3 -2.762 -3.346 1.474 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.826 -5.597 1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.525 -5.733 0.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.450 -7.049 0.672 1.00 0.00 H new ATOM 41 N CYS A 4 0.070 -4.726 -0.554 1.00 0.00 N ATOM 42 CA CYS A 4 0.621 -4.208 -1.798 1.00 0.00 C ATOM 43 C CYS A 4 1.081 -5.344 -2.704 1.00 0.00 C ATOM 44 O CYS A 4 1.539 -6.379 -2.223 1.00 0.00 O ATOM 45 CB CYS A 4 1.795 -3.268 -1.505 1.00 0.00 C ATOM 46 SG CYS A 4 1.373 -1.795 -0.503 1.00 0.00 S ATOM 0 H CYS A 4 0.759 -5.145 0.070 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.164 -3.653 -2.312 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.572 -3.831 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.220 -2.935 -2.452 1.00 0.00 H new ATOM 51 N PRO A 5 0.928 -5.165 -4.030 1.00 0.00 N ATOM 52 CA PRO A 5 1.404 -6.125 -5.040 1.00 0.00 C ATOM 53 C PRO A 5 2.865 -6.523 -4.854 1.00 0.00 C ATOM 54 O PRO A 5 3.180 -7.663 -4.501 1.00 0.00 O ATOM 55 CB PRO A 5 1.244 -5.342 -6.345 1.00 0.00 C ATOM 56 CG PRO A 5 0.101 -4.428 -6.091 1.00 0.00 C ATOM 57 CD PRO A 5 0.239 -4.016 -4.653 1.00 0.00 C ATOM 0 HA PRO A 5 0.853 -7.064 -4.993 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.150 -4.787 -6.589 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.042 -6.007 -7.185 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.134 -3.563 -6.753 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.851 -4.929 -6.268 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.818 -3.098 -4.552 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.732 -3.833 -4.193 1.00 0.00 H new ATOM 65 N SER A 6 3.746 -5.574 -5.112 1.00 0.00 N ATOM 66 CA SER A 6 5.175 -5.795 -4.982 1.00 0.00 C ATOM 67 C SER A 6 5.769 -4.860 -3.930 1.00 0.00 C ATOM 68 O SER A 6 5.098 -3.946 -3.442 1.00 0.00 O ATOM 69 CB SER A 6 5.854 -5.587 -6.340 1.00 0.00 C ATOM 70 OG SER A 6 7.241 -5.869 -6.276 1.00 0.00 O ATOM 0 H SER A 6 3.494 -4.634 -5.416 1.00 0.00 H new ATOM 0 HA SER A 6 5.349 -6.820 -4.655 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.385 -6.230 -7.085 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.706 -4.558 -6.668 1.00 0.00 H new ATOM 0 HG SER A 6 7.644 -5.729 -7.158 1.00 0.00 H new ATOM 76 N ILE A 7 7.029 -5.097 -3.591 1.00 0.00 N ATOM 77 CA ILE A 7 7.731 -4.300 -2.593 1.00 0.00 C ATOM 78 C ILE A 7 7.884 -2.859 -3.066 1.00 0.00 C ATOM 79 O ILE A 7 7.846 -1.922 -2.266 1.00 0.00 O ATOM 80 CB ILE A 7 9.127 -4.890 -2.298 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.010 -6.372 -1.938 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.802 -4.122 -1.172 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.344 -7.064 -1.750 1.00 0.00 C ATOM 0 H ILE A 7 7.592 -5.844 -3.998 1.00 0.00 H new ATOM 0 HA ILE A 7 7.137 -4.319 -1.679 1.00 0.00 H new ATOM 0 HB ILE A 7 9.740 -4.797 -3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.429 -6.468 -1.021 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.453 -6.884 -2.723 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.785 -4.551 -0.977 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.913 -3.077 -1.460 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.192 -4.187 -0.271 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.178 -8.111 -1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 7 10.920 -7.001 -2.673 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.895 -6.579 -0.944 1.00 0.00 H new ATOM 95 N VAL A 8 8.035 -2.689 -4.375 1.00 0.00 N ATOM 96 CA VAL A 8 8.194 -1.366 -4.966 1.00 0.00 C ATOM 97 C VAL A 8 6.989 -0.488 -4.643 1.00 0.00 C ATOM 98 O VAL A 8 7.135 0.700 -4.344 1.00 0.00 O ATOM 99 CB VAL A 8 8.370 -1.453 -6.497 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.626 -0.080 -7.098 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.494 -2.412 -6.856 1.00 0.00 C ATOM 0 H VAL A 8 8.051 -3.454 -5.049 1.00 0.00 H new ATOM 0 HA VAL A 8 9.092 -0.922 -4.537 1.00 0.00 H new ATOM 0 HB VAL A 8 7.441 -1.838 -6.919 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.746 -0.172 -8.177 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.782 0.575 -6.881 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.534 0.342 -6.667 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.601 -2.458 -7.940 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.427 -2.061 -6.414 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.262 -3.405 -6.472 1.00 0.00 H new ATOM 111 N ALA A 9 5.804 -1.091 -4.678 1.00 0.00 N ATOM 112 CA ALA A 9 4.572 -0.387 -4.354 1.00 0.00 C ATOM 113 C ALA A 9 4.606 0.130 -2.922 1.00 0.00 C ATOM 114 O ALA A 9 4.284 1.289 -2.666 1.00 0.00 O ATOM 115 CB ALA A 9 3.367 -1.292 -4.565 1.00 0.00 C ATOM 0 H ALA A 9 5.673 -2.071 -4.929 1.00 0.00 H new ATOM 0 HA ALA A 9 4.483 0.468 -5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.456 -0.748 -4.318 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.328 -1.610 -5.607 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.453 -2.168 -3.922 1.00 0.00 H new ATOM 121 N ARG A 10 5.018 -0.729 -1.993 1.00 0.00 N ATOM 122 CA ARG A 10 5.115 -0.345 -0.588 1.00 0.00 C ATOM 123 C ARG A 10 6.200 0.712 -0.389 1.00 0.00 C ATOM 124 O ARG A 10 6.058 1.615 0.436 1.00 0.00 O ATOM 125 CB ARG A 10 5.409 -1.561 0.299 1.00 0.00 C ATOM 126 CG ARG A 10 5.501 -1.214 1.781 1.00 0.00 C ATOM 127 CD ARG A 10 5.818 -2.429 2.636 1.00 0.00 C ATOM 128 NE ARG A 10 4.790 -3.457 2.522 1.00 0.00 N ATOM 129 CZ ARG A 10 3.888 -3.726 3.463 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.865 -3.039 4.601 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.005 -4.690 3.254 1.00 0.00 N ATOM 0 H ARG A 10 5.289 -1.693 -2.187 1.00 0.00 H new ATOM 0 HA ARG A 10 4.152 0.075 -0.296 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.626 -2.306 0.155 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.346 -2.017 -0.020 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.272 -0.457 1.928 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.558 -0.777 2.109 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.780 -2.843 2.336 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.913 -2.125 3.678 1.00 0.00 H new ATOM 0 HE ARG A 10 4.760 -4.007 1.663 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.544 -2.295 4.761 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.168 -3.256 5.314 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.022 -5.216 2.380 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.308 -4.907 3.967 1.00 0.00 H new ATOM 145 N SER A 11 7.282 0.599 -1.149 1.00 0.00 N ATOM 146 CA SER A 11 8.368 1.562 -1.069 1.00 0.00 C ATOM 147 C SER A 11 7.857 2.960 -1.409 1.00 0.00 C ATOM 148 O SER A 11 8.075 3.909 -0.655 1.00 0.00 O ATOM 149 CB SER A 11 9.506 1.163 -2.012 1.00 0.00 C ATOM 150 OG SER A 11 10.631 2.009 -1.846 1.00 0.00 O ATOM 0 H SER A 11 7.429 -0.149 -1.826 1.00 0.00 H new ATOM 0 HA SER A 11 8.754 1.571 -0.050 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.794 0.129 -1.821 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.160 1.212 -3.045 1.00 0.00 H new ATOM 0 HG SER A 11 11.343 1.730 -2.459 1.00 0.00 H new ATOM 156 N ASN A 12 7.147 3.072 -2.527 1.00 0.00 N ATOM 157 CA ASN A 12 6.590 4.351 -2.960 1.00 0.00 C ATOM 158 C ASN A 12 5.455 4.788 -2.045 1.00 0.00 C ATOM 159 O ASN A 12 5.232 5.983 -1.840 1.00 0.00 O ATOM 160 CB ASN A 12 6.102 4.270 -4.406 1.00 0.00 C ATOM 161 CG ASN A 12 7.246 4.253 -5.400 1.00 0.00 C ATOM 162 OD1 ASN A 12 8.299 4.847 -5.161 1.00 0.00 O ATOM 163 ND2 ASN A 12 7.061 3.559 -6.511 1.00 0.00 N ATOM 0 H ASN A 12 6.943 2.292 -3.151 1.00 0.00 H new ATOM 0 HA ASN A 12 7.384 5.096 -2.904 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.499 3.371 -4.534 1.00 0.00 H new ATOM 0 HB3 ASN A 12 5.454 5.121 -4.616 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.805 3.502 -7.206 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.174 3.081 -6.672 1.00 0.00 H new ATOM 170 N PHE A 13 4.742 3.809 -1.497 1.00 0.00 N ATOM 171 CA PHE A 13 3.712 4.062 -0.497 1.00 0.00 C ATOM 172 C PHE A 13 4.295 4.849 0.674 1.00 0.00 C ATOM 173 O PHE A 13 3.718 5.840 1.119 1.00 0.00 O ATOM 174 CB PHE A 13 3.125 2.731 -0.009 1.00 0.00 C ATOM 175 CG PHE A 13 2.241 2.846 1.202 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.931 3.284 1.087 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.720 2.506 2.459 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.118 3.379 2.200 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.910 2.603 3.575 1.00 0.00 C ATOM 180 CZ PHE A 13 0.608 3.040 3.444 1.00 0.00 C ATOM 0 H PHE A 13 4.861 2.824 -1.732 1.00 0.00 H new ATOM 0 HA PHE A 13 2.916 4.655 -0.947 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.552 2.282 -0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.944 2.049 0.218 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.541 3.554 0.117 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.738 2.161 2.567 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.902 3.719 2.096 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.296 2.337 4.548 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.027 3.117 4.314 1.00 0.00 H new ATOM 190 N ASN A 14 5.456 4.411 1.148 1.00 0.00 N ATOM 191 CA ASN A 14 6.134 5.079 2.254 1.00 0.00 C ATOM 192 C ASN A 14 6.625 6.462 1.841 1.00 0.00 C ATOM 193 O ASN A 14 6.596 7.399 2.637 1.00 0.00 O ATOM 194 CB ASN A 14 7.306 4.236 2.762 1.00 0.00 C ATOM 195 CG ASN A 14 6.863 3.104 3.670 1.00 0.00 C ATOM 196 OD1 ASN A 14 6.721 3.284 4.879 1.00 0.00 O ATOM 197 ND2 ASN A 14 6.650 1.929 3.107 1.00 0.00 N ATOM 0 H ASN A 14 5.948 3.595 0.783 1.00 0.00 H new ATOM 0 HA ASN A 14 5.412 5.197 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.847 3.823 1.911 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.003 4.878 3.301 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.358 1.135 3.678 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.777 1.815 2.101 1.00 0.00 H new ATOM 204 N VAL A 15 7.055 6.590 0.591 1.00 0.00 N ATOM 205 CA VAL A 15 7.508 7.872 0.060 1.00 0.00 C ATOM 206 C VAL A 15 6.367 8.888 0.070 1.00 0.00 C ATOM 207 O VAL A 15 6.552 10.038 0.464 1.00 0.00 O ATOM 208 CB VAL A 15 8.055 7.729 -1.377 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.501 9.075 -1.928 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.202 6.734 -1.418 1.00 0.00 C ATOM 0 H VAL A 15 7.100 5.820 -0.076 1.00 0.00 H new ATOM 0 HA VAL A 15 8.315 8.223 0.703 1.00 0.00 H new ATOM 0 HB VAL A 15 7.248 7.354 -2.007 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.882 8.945 -2.941 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.654 9.761 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.288 9.485 -1.294 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.573 6.648 -2.439 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.006 7.079 -0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.851 5.760 -1.076 1.00 0.00 H new ATOM 220 N CYS A 16 5.190 8.445 -0.351 1.00 0.00 N ATOM 221 CA CYS A 16 4.003 9.295 -0.364 1.00 0.00 C ATOM 222 C CYS A 16 3.561 9.634 1.057 1.00 0.00 C ATOM 223 O CYS A 16 3.144 10.757 1.345 1.00 0.00 O ATOM 224 CB CYS A 16 2.864 8.592 -1.108 1.00 0.00 C ATOM 225 SG CYS A 16 1.267 9.468 -1.031 1.00 0.00 S ATOM 0 H CYS A 16 5.030 7.497 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 16 4.253 10.223 -0.878 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.149 8.470 -2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.737 7.592 -0.693 1.00 0.00 H new ATOM 230 N ARG A 17 3.684 8.661 1.948 1.00 0.00 N ATOM 231 CA ARG A 17 3.220 8.800 3.323 1.00 0.00 C ATOM 232 C ARG A 17 4.271 9.510 4.185 1.00 0.00 C ATOM 233 O ARG A 17 4.084 9.708 5.384 1.00 0.00 O ATOM 234 CB ARG A 17 2.901 7.402 3.863 1.00 0.00 C ATOM 235 CG ARG A 17 2.245 7.362 5.232 1.00 0.00 C ATOM 236 CD ARG A 17 1.860 5.936 5.586 1.00 0.00 C ATOM 237 NE ARG A 17 1.491 5.780 6.990 1.00 0.00 N ATOM 238 CZ ARG A 17 2.217 5.099 7.878 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.419 4.649 7.547 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.748 4.887 9.098 1.00 0.00 N ATOM 0 H ARG A 17 4.106 7.756 1.741 1.00 0.00 H new ATOM 0 HA ARG A 17 2.321 9.416 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.247 6.898 3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 17 3.827 6.829 3.907 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.928 7.759 5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.360 7.998 5.238 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.025 5.624 4.959 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.694 5.272 5.359 1.00 0.00 H new ATOM 0 HE ARG A 17 0.627 6.218 7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.789 4.823 6.613 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.974 4.128 8.227 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.830 5.245 9.361 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.305 4.366 9.775 1.00 0.00 H new ATOM 254 N LEU A 18 5.369 9.909 3.558 1.00 0.00 N ATOM 255 CA LEU A 18 6.450 10.593 4.263 1.00 0.00 C ATOM 256 C LEU A 18 6.115 12.070 4.540 1.00 0.00 C ATOM 257 O LEU A 18 6.242 12.519 5.677 1.00 0.00 O ATOM 258 CB LEU A 18 7.764 10.464 3.486 1.00 0.00 C ATOM 259 CG LEU A 18 8.996 11.047 4.181 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.282 10.308 5.480 1.00 0.00 C ATOM 261 CD2 LEU A 18 10.202 10.989 3.259 1.00 0.00 C ATOM 0 H LEU A 18 5.537 9.772 2.561 1.00 0.00 H new ATOM 0 HA LEU A 18 6.569 10.107 5.231 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.946 9.408 3.286 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.645 10.956 2.520 1.00 0.00 H new ATOM 0 HG LEU A 18 8.792 12.091 4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.162 10.739 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.425 10.400 6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.464 9.255 5.267 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.070 11.408 3.768 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.404 9.952 2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.998 11.565 2.357 1.00 0.00 H new ATOM 273 N PRO A 19 5.687 12.862 3.527 1.00 0.00 N ATOM 274 CA PRO A 19 5.358 14.284 3.732 1.00 0.00 C ATOM 275 C PRO A 19 4.092 14.484 4.567 1.00 0.00 C ATOM 276 O PRO A 19 3.785 15.600 4.993 1.00 0.00 O ATOM 277 CB PRO A 19 5.141 14.827 2.312 1.00 0.00 C ATOM 278 CG PRO A 19 5.685 13.783 1.397 1.00 0.00 C ATOM 279 CD PRO A 19 5.515 12.481 2.117 1.00 0.00 C ATOM 0 HA PRO A 19 6.149 14.794 4.282 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.083 15.006 2.118 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.656 15.778 2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.150 13.778 0.448 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.735 13.970 1.170 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.534 12.043 1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.256 11.746 1.804 1.00 0.00 H new ATOM 287 N GLY A 20 3.358 13.405 4.791 1.00 0.00 N ATOM 288 CA GLY A 20 2.152 13.486 5.588 1.00 0.00 C ATOM 289 C GLY A 20 0.891 13.329 4.762 1.00 0.00 C ATOM 290 O GLY A 20 -0.122 13.980 5.027 1.00 0.00 O ATOM 0 H GLY A 20 3.576 12.474 4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.177 12.713 6.356 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.126 14.446 6.103 1.00 0.00 H new ATOM 294 N THR A 21 0.956 12.483 3.747 1.00 0.00 N ATOM 295 CA THR A 21 -0.207 12.180 2.932 1.00 0.00 C ATOM 296 C THR A 21 -0.932 10.971 3.525 1.00 0.00 C ATOM 297 O THR A 21 -0.281 10.001 3.917 1.00 0.00 O ATOM 298 CB THR A 21 0.210 11.876 1.479 1.00 0.00 C ATOM 299 OG1 THR A 21 1.303 12.726 1.096 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.953 12.085 0.518 1.00 0.00 C ATOM 0 H THR A 21 1.806 11.993 3.468 1.00 0.00 H new ATOM 0 HA THR A 21 -0.870 13.045 2.925 1.00 0.00 H new ATOM 0 HB THR A 21 0.518 10.832 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.138 12.213 1.111 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.629 11.863 -0.499 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.774 11.421 0.790 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.290 13.120 0.574 1.00 0.00 H new ATOM 308 N PRO A 22 -2.276 11.034 3.636 1.00 0.00 N ATOM 309 CA PRO A 22 -3.094 9.962 4.222 1.00 0.00 C ATOM 310 C PRO A 22 -2.667 8.557 3.791 1.00 0.00 C ATOM 311 O PRO A 22 -2.401 8.302 2.613 1.00 0.00 O ATOM 312 CB PRO A 22 -4.492 10.285 3.704 1.00 0.00 C ATOM 313 CG PRO A 22 -4.509 11.770 3.595 1.00 0.00 C ATOM 314 CD PRO A 22 -3.111 12.177 3.208 1.00 0.00 C ATOM 0 HA PRO A 22 -3.008 9.938 5.308 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.678 9.813 2.739 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.262 9.927 4.387 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.231 12.098 2.847 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.800 12.227 4.541 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -3.029 12.352 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.811 13.099 3.706 1.00 0.00 H new ATOM 322 N GLU A 23 -2.626 7.656 4.767 1.00 0.00 N ATOM 323 CA GLU A 23 -2.147 6.290 4.570 1.00 0.00 C ATOM 324 C GLU A 23 -2.937 5.585 3.467 1.00 0.00 C ATOM 325 O GLU A 23 -2.361 5.087 2.499 1.00 0.00 O ATOM 326 CB GLU A 23 -2.276 5.512 5.884 1.00 0.00 C ATOM 327 CG GLU A 23 -1.736 6.272 7.087 1.00 0.00 C ATOM 328 CD GLU A 23 -1.887 5.512 8.386 1.00 0.00 C ATOM 329 OE1 GLU A 23 -3.032 5.269 8.814 1.00 0.00 O ATOM 330 OE2 GLU A 23 -0.861 5.174 9.001 1.00 0.00 O ATOM 0 H GLU A 23 -2.925 7.853 5.722 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.101 6.328 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.325 5.272 6.055 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.744 4.565 5.792 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.682 6.496 6.924 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.255 7.227 7.169 1.00 0.00 H new ATOM 337 N ALA A 24 -4.257 5.576 3.609 1.00 0.00 N ATOM 338 CA ALA A 24 -5.126 4.892 2.656 1.00 0.00 C ATOM 339 C ALA A 24 -5.052 5.539 1.276 1.00 0.00 C ATOM 340 O ALA A 24 -5.167 4.863 0.253 1.00 0.00 O ATOM 341 CB ALA A 24 -6.562 4.885 3.158 1.00 0.00 C ATOM 0 H ALA A 24 -4.750 6.035 4.375 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.778 3.863 2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.197 4.371 2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -6.610 4.368 4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.909 5.911 3.282 1.00 0.00 H new ATOM 347 N LEU A 25 -4.848 6.852 1.260 1.00 0.00 N ATOM 348 CA LEU A 25 -4.738 7.600 0.018 1.00 0.00 C ATOM 349 C LEU A 25 -3.521 7.131 -0.777 1.00 0.00 C ATOM 350 O LEU A 25 -3.645 6.731 -1.933 1.00 0.00 O ATOM 351 CB LEU A 25 -4.627 9.098 0.325 1.00 0.00 C ATOM 352 CG LEU A 25 -5.270 10.040 -0.695 1.00 0.00 C ATOM 353 CD1 LEU A 25 -5.248 11.472 -0.184 1.00 0.00 C ATOM 354 CD2 LEU A 25 -4.576 9.949 -2.046 1.00 0.00 C ATOM 0 H LEU A 25 -4.755 7.421 2.101 1.00 0.00 H new ATOM 0 HA LEU A 25 -5.631 7.425 -0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.081 9.284 1.298 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.571 9.354 0.411 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.306 9.730 -0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.709 12.129 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.802 11.533 0.753 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.217 11.783 -0.016 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.056 10.630 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.527 10.223 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.647 8.929 -2.424 1.00 0.00 H new ATOM 366 N CYS A 26 -2.355 7.164 -0.138 1.00 0.00 N ATOM 367 CA CYS A 26 -1.099 6.802 -0.792 1.00 0.00 C ATOM 368 C CYS A 26 -1.123 5.377 -1.335 1.00 0.00 C ATOM 369 O CYS A 26 -0.500 5.088 -2.359 1.00 0.00 O ATOM 370 CB CYS A 26 0.068 6.972 0.176 1.00 0.00 C ATOM 371 SG CYS A 26 0.383 8.702 0.629 1.00 0.00 S ATOM 0 H CYS A 26 -2.253 7.440 0.839 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.970 7.474 -1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.133 6.398 1.081 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.968 6.552 -0.274 1.00 0.00 H new ATOM 376 N ALA A 27 -1.842 4.494 -0.652 1.00 0.00 N ATOM 377 CA ALA A 27 -1.984 3.117 -1.102 1.00 0.00 C ATOM 378 C ALA A 27 -2.630 3.068 -2.482 1.00 0.00 C ATOM 379 O ALA A 27 -2.024 2.600 -3.449 1.00 0.00 O ATOM 380 CB ALA A 27 -2.799 2.312 -0.101 1.00 0.00 C ATOM 0 H ALA A 27 -2.335 4.708 0.215 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.991 2.674 -1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.896 1.285 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.297 2.319 0.866 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.790 2.755 0.002 1.00 0.00 H new ATOM 386 N THR A 28 -3.845 3.586 -2.571 1.00 0.00 N ATOM 387 CA THR A 28 -4.599 3.587 -3.817 1.00 0.00 C ATOM 388 C THR A 28 -3.925 4.472 -4.872 1.00 0.00 C ATOM 389 O THR A 28 -3.951 4.167 -6.065 1.00 0.00 O ATOM 390 CB THR A 28 -6.034 4.081 -3.560 1.00 0.00 C ATOM 391 OG1 THR A 28 -6.592 3.363 -2.447 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.915 3.888 -4.786 1.00 0.00 C ATOM 0 H THR A 28 -4.335 4.016 -1.786 1.00 0.00 H new ATOM 0 HA THR A 28 -4.628 2.566 -4.197 1.00 0.00 H new ATOM 0 HB THR A 28 -5.995 5.147 -3.337 1.00 0.00 H new ATOM 0 HG1 THR A 28 -7.505 3.677 -2.280 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.921 4.247 -4.571 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.501 4.449 -5.624 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.954 2.829 -5.043 1.00 0.00 H new ATOM 400 N TYR A 29 -3.298 5.550 -4.411 1.00 0.00 N ATOM 401 CA TYR A 29 -2.641 6.512 -5.291 1.00 0.00 C ATOM 402 C TYR A 29 -1.515 5.857 -6.082 1.00 0.00 C ATOM 403 O TYR A 29 -1.297 6.170 -7.255 1.00 0.00 O ATOM 404 CB TYR A 29 -2.067 7.658 -4.453 1.00 0.00 C ATOM 405 CG TYR A 29 -1.880 8.957 -5.207 1.00 0.00 C ATOM 406 CD1 TYR A 29 -2.953 9.814 -5.420 1.00 0.00 C ATOM 407 CD2 TYR A 29 -0.631 9.336 -5.685 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.791 11.008 -6.094 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.460 10.533 -6.356 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.542 11.364 -6.557 1.00 0.00 C ATOM 411 OH TYR A 29 -1.373 12.559 -7.218 1.00 0.00 O ATOM 0 H TYR A 29 -3.231 5.781 -3.420 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.381 6.892 -5.995 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -2.728 7.837 -3.605 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -1.105 7.347 -4.047 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.931 9.541 -5.052 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.218 8.686 -5.530 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.637 11.659 -6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.516 10.816 -6.721 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.433 12.659 -7.478 1.00 0.00 H new ATOM 421 N THR A 30 -0.818 4.935 -5.438 1.00 0.00 N ATOM 422 CA THR A 30 0.382 4.359 -6.012 1.00 0.00 C ATOM 423 C THR A 30 0.110 2.984 -6.622 1.00 0.00 C ATOM 424 O THR A 30 0.644 2.647 -7.683 1.00 0.00 O ATOM 425 CB THR A 30 1.484 4.249 -4.943 1.00 0.00 C ATOM 426 OG1 THR A 30 1.511 5.447 -4.154 1.00 0.00 O ATOM 427 CG2 THR A 30 2.840 4.043 -5.590 1.00 0.00 C ATOM 0 H THR A 30 -1.064 4.571 -4.518 1.00 0.00 H new ATOM 0 HA THR A 30 0.717 5.021 -6.810 1.00 0.00 H new ATOM 0 HB THR A 30 1.265 3.391 -4.307 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.769 5.434 -3.514 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.604 3.968 -4.817 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.827 3.125 -6.178 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.065 4.888 -6.241 1.00 0.00 H new ATOM 435 N GLY A 31 -0.730 2.200 -5.961 1.00 0.00 N ATOM 436 CA GLY A 31 -1.022 0.862 -6.433 1.00 0.00 C ATOM 437 C GLY A 31 -0.934 -0.158 -5.319 1.00 0.00 C ATOM 438 O GLY A 31 -0.090 -1.049 -5.347 1.00 0.00 O ATOM 0 H GLY A 31 -1.215 2.468 -5.105 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.021 0.840 -6.868 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -0.323 0.596 -7.226 1.00 0.00 H new ATOM 442 N CYS A 32 -1.796 -0.012 -4.330 1.00 0.00 N ATOM 443 CA CYS A 32 -1.827 -0.908 -3.191 1.00 0.00 C ATOM 444 C CYS A 32 -3.242 -0.931 -2.626 1.00 0.00 C ATOM 445 O CYS A 32 -3.964 0.063 -2.731 1.00 0.00 O ATOM 446 CB CYS A 32 -0.816 -0.445 -2.135 1.00 0.00 C ATOM 447 SG CYS A 32 -0.635 -1.565 -0.713 1.00 0.00 S ATOM 0 H CYS A 32 -2.494 0.731 -4.294 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.551 -1.917 -3.496 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.157 -0.325 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.116 0.537 -1.770 1.00 0.00 H new ATOM 452 N ILE A 33 -3.651 -2.049 -2.046 1.00 0.00 N ATOM 453 CA ILE A 33 -5.028 -2.193 -1.588 1.00 0.00 C ATOM 454 C ILE A 33 -5.120 -2.229 -0.067 1.00 0.00 C ATOM 455 O ILE A 33 -4.290 -2.839 0.611 1.00 0.00 O ATOM 456 CB ILE A 33 -5.715 -3.449 -2.178 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.979 -4.732 -1.767 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.799 -3.337 -3.693 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.651 -6.001 -2.249 1.00 0.00 C ATOM 0 H ILE A 33 -3.058 -2.863 -1.882 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.556 -1.311 -1.951 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.726 -3.506 -1.774 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.962 -4.698 -2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.901 -4.763 -0.680 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.284 -4.226 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.379 -2.454 -3.961 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -4.795 -3.251 -4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -5.074 -6.866 -1.921 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.658 -6.059 -1.836 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.705 -5.993 -3.338 1.00 0.00 H new ATOM 471 N ILE A 34 -6.120 -1.540 0.462 1.00 0.00 N ATOM 472 CA ILE A 34 -6.396 -1.561 1.887 1.00 0.00 C ATOM 473 C ILE A 34 -7.576 -2.474 2.177 1.00 0.00 C ATOM 474 O ILE A 34 -8.559 -2.492 1.430 1.00 0.00 O ATOM 475 CB ILE A 34 -6.708 -0.150 2.433 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.507 0.773 2.246 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.111 -0.202 3.905 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.250 0.291 2.934 1.00 0.00 C ATOM 0 H ILE A 34 -6.757 -0.956 -0.080 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.500 -1.933 2.384 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.550 0.248 1.866 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.307 0.881 1.180 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.760 1.763 2.625 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.324 0.806 4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.001 -0.822 4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.296 -0.628 4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.442 1.000 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.430 0.210 4.006 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.970 -0.685 2.538 1.00 0.00 H new ATOM 490 N ILE A 35 -7.473 -3.236 3.252 1.00 0.00 N ATOM 491 CA ILE A 35 -8.556 -4.111 3.673 1.00 0.00 C ATOM 492 C ILE A 35 -8.778 -3.995 5.175 1.00 0.00 C ATOM 493 O ILE A 35 -7.833 -3.750 5.930 1.00 0.00 O ATOM 494 CB ILE A 35 -8.293 -5.595 3.316 1.00 0.00 C ATOM 495 CG1 ILE A 35 -6.998 -6.093 3.969 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.238 -5.785 1.806 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.771 -7.581 3.803 1.00 0.00 C ATOM 0 H ILE A 35 -6.648 -3.267 3.851 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.446 -3.786 3.133 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.121 -6.187 3.706 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.153 -5.555 3.539 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.021 -5.853 5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.052 -6.835 1.578 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.188 -5.481 1.366 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.435 -5.176 1.392 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -5.837 -7.863 4.289 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.597 -8.128 4.258 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.715 -7.824 2.742 1.00 0.00 H new ATOM 509 N PRO A 36 -10.031 -4.159 5.628 1.00 0.00 N ATOM 510 CA PRO A 36 -10.373 -4.145 7.053 1.00 0.00 C ATOM 511 C PRO A 36 -10.028 -5.465 7.740 1.00 0.00 C ATOM 512 O PRO A 36 -10.428 -5.716 8.877 1.00 0.00 O ATOM 513 CB PRO A 36 -11.893 -3.917 7.067 1.00 0.00 C ATOM 514 CG PRO A 36 -12.296 -3.713 5.641 1.00 0.00 C ATOM 515 CD PRO A 36 -11.224 -4.337 4.798 1.00 0.00 C ATOM 0 HA PRO A 36 -9.815 -3.381 7.594 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -12.411 -4.773 7.500 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.151 -3.048 7.673 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.263 -4.175 5.442 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.397 -2.651 5.415 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.426 -5.389 4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.125 -3.841 3.833 1.00 0.00 H new ATOM 523 N GLY A 37 -9.289 -6.307 7.034 1.00 0.00 N ATOM 524 CA GLY A 37 -8.855 -7.566 7.589 1.00 0.00 C ATOM 525 C GLY A 37 -7.400 -7.517 7.998 1.00 0.00 C ATOM 526 O GLY A 37 -6.647 -6.669 7.517 1.00 0.00 O ATOM 0 H GLY A 37 -8.981 -6.136 6.077 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.469 -7.815 8.454 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.002 -8.359 6.855 1.00 0.00 H new ATOM 530 N ALA A 38 -7.004 -8.416 8.889 1.00 0.00 N ATOM 531 CA ALA A 38 -5.633 -8.452 9.382 1.00 0.00 C ATOM 532 C ALA A 38 -4.695 -9.107 8.373 1.00 0.00 C ATOM 533 O ALA A 38 -3.612 -8.592 8.094 1.00 0.00 O ATOM 534 CB ALA A 38 -5.569 -9.187 10.715 1.00 0.00 C ATOM 0 H ALA A 38 -7.613 -9.131 9.286 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.304 -7.423 9.527 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.539 -9.206 11.071 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -6.195 -8.673 11.444 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -5.927 -10.208 10.585 1.00 0.00 H new ATOM 540 N THR A 39 -5.125 -10.227 7.817 1.00 0.00 N ATOM 541 CA THR A 39 -4.286 -11.010 6.923 1.00 0.00 C ATOM 542 C THR A 39 -4.490 -10.609 5.464 1.00 0.00 C ATOM 543 O THR A 39 -5.618 -10.601 4.965 1.00 0.00 O ATOM 544 CB THR A 39 -4.592 -12.510 7.084 1.00 0.00 C ATOM 545 OG1 THR A 39 -4.608 -12.849 8.477 1.00 0.00 O ATOM 546 CG2 THR A 39 -3.557 -13.361 6.366 1.00 0.00 C ATOM 0 H THR A 39 -6.055 -10.617 7.970 1.00 0.00 H new ATOM 0 HA THR A 39 -3.249 -10.812 7.193 1.00 0.00 H new ATOM 0 HB THR A 39 -5.567 -12.710 6.641 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.805 -13.804 8.579 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.799 -14.416 6.497 1.00 0.00 H new ATOM 0 HG22 THR A 39 -3.559 -13.117 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.570 -13.161 6.782 1.00 0.00 H new ATOM 554 N CYS A 40 -3.396 -10.279 4.785 1.00 0.00 N ATOM 555 CA CYS A 40 -3.443 -9.959 3.364 1.00 0.00 C ATOM 556 C CYS A 40 -3.295 -11.227 2.532 1.00 0.00 C ATOM 557 O CYS A 40 -2.539 -12.129 2.901 1.00 0.00 O ATOM 558 CB CYS A 40 -2.327 -8.976 2.989 1.00 0.00 C ATOM 559 SG CYS A 40 -2.468 -7.340 3.776 1.00 0.00 S ATOM 0 H CYS A 40 -2.465 -10.226 5.198 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.408 -9.496 3.156 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.367 -9.415 3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.323 -8.846 1.907 1.00 0.00 H new ATOM 564 N PRO A 41 -4.025 -11.322 1.409 1.00 0.00 N ATOM 565 CA PRO A 41 -3.876 -12.436 0.471 1.00 0.00 C ATOM 566 C PRO A 41 -2.446 -12.525 -0.055 1.00 0.00 C ATOM 567 O PRO A 41 -1.815 -11.500 -0.310 1.00 0.00 O ATOM 568 CB PRO A 41 -4.852 -12.095 -0.665 1.00 0.00 C ATOM 569 CG PRO A 41 -5.157 -10.645 -0.505 1.00 0.00 C ATOM 570 CD PRO A 41 -5.046 -10.360 0.965 1.00 0.00 C ATOM 0 HA PRO A 41 -4.084 -13.401 0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.407 -12.297 -1.639 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -5.758 -12.697 -0.598 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.457 -10.034 -1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.156 -10.413 -0.873 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.742 -9.331 1.155 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.995 -10.512 1.479 1.00 0.00 H new ATOM 578 N GLY A 42 -1.945 -13.746 -0.221 1.00 0.00 N ATOM 579 CA GLY A 42 -0.568 -13.945 -0.645 1.00 0.00 C ATOM 580 C GLY A 42 -0.272 -13.333 -2.001 1.00 0.00 C ATOM 581 O GLY A 42 0.881 -13.031 -2.313 1.00 0.00 O ATOM 0 H GLY A 42 -2.471 -14.607 -0.069 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.102 -13.511 0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.355 -15.013 -0.680 1.00 0.00 H new ATOM 585 N ASP A 43 -1.312 -13.145 -2.803 1.00 0.00 N ATOM 586 CA ASP A 43 -1.170 -12.530 -4.117 1.00 0.00 C ATOM 587 C ASP A 43 -0.704 -11.085 -3.982 1.00 0.00 C ATOM 588 O ASP A 43 0.049 -10.581 -4.818 1.00 0.00 O ATOM 589 CB ASP A 43 -2.502 -12.562 -4.870 1.00 0.00 C ATOM 590 CG ASP A 43 -3.038 -13.963 -5.068 1.00 0.00 C ATOM 591 OD1 ASP A 43 -3.710 -14.483 -4.149 1.00 0.00 O ATOM 592 OD2 ASP A 43 -2.806 -14.552 -6.146 1.00 0.00 O ATOM 0 H ASP A 43 -2.268 -13.411 -2.565 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.426 -13.098 -4.676 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.237 -11.972 -4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.374 -12.087 -5.843 1.00 0.00 H new ATOM 597 N TYR A 44 -1.144 -10.433 -2.912 1.00 0.00 N ATOM 598 CA TYR A 44 -0.851 -9.024 -2.697 1.00 0.00 C ATOM 599 C TYR A 44 -0.328 -8.776 -1.290 1.00 0.00 C ATOM 600 O TYR A 44 -0.712 -7.810 -0.632 1.00 0.00 O ATOM 601 CB TYR A 44 -2.103 -8.178 -2.948 1.00 0.00 C ATOM 602 CG TYR A 44 -2.476 -8.100 -4.406 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.627 -7.490 -5.310 1.00 0.00 C ATOM 604 CD2 TYR A 44 -3.661 -8.644 -4.881 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.940 -7.417 -6.649 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.984 -8.579 -6.222 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.119 -7.962 -7.102 1.00 0.00 C ATOM 608 OH TYR A 44 -3.426 -7.903 -8.441 1.00 0.00 O ATOM 0 H TYR A 44 -1.707 -10.862 -2.178 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.074 -8.733 -3.403 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -2.938 -8.598 -2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.937 -7.171 -2.566 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.700 -7.062 -4.959 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.340 -9.125 -4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.264 -6.935 -7.339 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.908 -9.009 -6.580 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.292 -8.334 -8.597 1.00 0.00 H new ATOM 618 N ALA A 45 0.556 -9.646 -0.829 1.00 0.00 N ATOM 619 CA ALA A 45 1.189 -9.448 0.460 1.00 0.00 C ATOM 620 C ALA A 45 2.674 -9.159 0.285 1.00 0.00 C ATOM 621 O ALA A 45 3.510 -10.060 0.344 1.00 0.00 O ATOM 622 CB ALA A 45 0.973 -10.660 1.352 1.00 0.00 C ATOM 0 H ALA A 45 0.848 -10.488 -1.325 1.00 0.00 H new ATOM 0 HA ALA A 45 0.730 -8.586 0.944 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.455 -10.493 2.315 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.095 -10.815 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.404 -11.542 0.878 1.00 0.00 H new ATOM 628 N ASN A 46 2.986 -7.897 0.063 1.00 0.00 N ATOM 629 CA ASN A 46 4.361 -7.441 -0.100 1.00 0.00 C ATOM 630 C ASN A 46 4.536 -6.124 0.630 1.00 0.00 C ATOM 631 O ASN A 46 5.631 -5.877 1.166 1.00 0.00 O ATOM 632 CB ASN A 46 4.727 -7.266 -1.581 1.00 0.00 C ATOM 633 CG ASN A 46 5.534 -8.424 -2.149 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.361 -8.236 -3.041 1.00 0.00 O ATOM 635 ND2 ASN A 46 5.300 -9.627 -1.648 1.00 0.00 N ATOM 636 OXT ASN A 46 3.551 -5.360 0.703 1.00 0.00 O ATOM 0 H ASN A 46 2.293 -7.152 -0.010 1.00 0.00 H new ATOM 0 HA ASN A 46 5.026 -8.197 0.319 1.00 0.00 H new ATOM 0 HB2 ASN A 46 3.812 -7.152 -2.162 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.297 -6.344 -1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.813 -10.435 -2.001 1.00 0.00 H new ATOM 0 HD22 ASN A 46 4.607 -9.746 -0.909 1.00 0.00 H new