USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=10 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 Set 1.1: A 12 ASN : amide:sc= -11.8! C(o=-18!,f=-33!) USER MOD Set 1.2: A 30 THR OG1 : rot -107:sc= -5.97! USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.843 USER MOD Single : A 6 SER OG : rot 180:sc= -0.956! USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -8.04! C(o=-8!,f=-10!) USER MOD Single : A 21 THR OG1 : rot 119:sc= 0.908 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 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN :FLIP amide:sc= -2.37 F(o=-5.3!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.121 -2.236 2.533 1.00 0.00 N ATOM 2 C THR A 1 -6.702 -2.437 2.022 1.00 0.00 C ATOM 3 O THR A 1 -6.965 -2.190 0.862 1.00 0.00 O ATOM 4 CB THR A 1 -7.984 -4.239 3.221 1.00 0.00 C ATOM 5 OG1 THR A 1 -8.746 -4.486 4.394 1.00 0.00 O ATOM 6 CG2 THR A 1 -6.613 -4.907 3.351 1.00 0.00 C ATOM 16 N THR A 2 -5.468 -2.464 2.444 1.00 0.00 N ATOM 17 CA THR A 2 -4.349 -2.189 1.497 1.00 0.00 C ATOM 18 C THR A 2 -3.317 -3.317 1.564 1.00 0.00 C ATOM 19 O THR A 2 -3.267 -4.070 2.516 1.00 0.00 O ATOM 20 CB THR A 2 -3.740 -0.872 1.978 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.714 0.158 1.894 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.539 -0.515 1.101 1.00 0.00 C ATOM 0 H THR A 2 -5.185 -2.664 3.403 1.00 0.00 H new ATOM 0 HA THR A 2 -4.685 -2.127 0.462 1.00 0.00 H new ATOM 0 HB THR A 2 -3.413 -0.978 3.013 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.325 1.002 2.203 1.00 0.00 H new ATOM 0 HG21 THR A 2 -2.105 0.424 1.444 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.792 -1.306 1.167 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.863 -0.408 0.066 1.00 0.00 H new ATOM 30 N CYS A 3 -2.493 -3.442 0.559 1.00 0.00 N ATOM 31 CA CYS A 3 -1.469 -4.527 0.569 1.00 0.00 C ATOM 32 C CYS A 3 -0.204 -4.078 -0.168 1.00 0.00 C ATOM 33 O CYS A 3 -0.238 -3.196 -1.004 1.00 0.00 O ATOM 34 CB CYS A 3 -2.124 -5.695 -0.169 1.00 0.00 C ATOM 35 SG CYS A 3 -3.096 -6.684 0.995 1.00 0.00 S ATOM 0 H CYS A 3 -2.484 -2.842 -0.266 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.168 -4.795 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.765 -5.320 -0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.360 -6.315 -0.639 1.00 0.00 H new ATOM 40 N CYS A 4 0.909 -4.686 0.133 1.00 0.00 N ATOM 41 CA CYS A 4 2.180 -4.309 -0.550 1.00 0.00 C ATOM 42 C CYS A 4 3.080 -5.544 -0.686 1.00 0.00 C ATOM 43 O CYS A 4 3.281 -6.273 0.264 1.00 0.00 O ATOM 44 CB CYS A 4 2.816 -3.255 0.355 1.00 0.00 C ATOM 45 SG CYS A 4 1.687 -1.848 0.520 1.00 0.00 S ATOM 0 H CYS A 4 0.995 -5.431 0.825 1.00 0.00 H new ATOM 0 HA CYS A 4 2.022 -3.924 -1.557 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.030 -3.682 1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.767 -2.926 -0.063 1.00 0.00 H new ATOM 50 N PRO A 5 3.568 -5.750 -1.881 1.00 0.00 N ATOM 51 CA PRO A 5 4.426 -6.926 -2.167 1.00 0.00 C ATOM 52 C PRO A 5 5.865 -6.748 -1.665 1.00 0.00 C ATOM 53 O PRO A 5 6.776 -7.363 -2.183 1.00 0.00 O ATOM 54 CB PRO A 5 4.412 -7.011 -3.690 1.00 0.00 C ATOM 55 CG PRO A 5 4.117 -5.622 -4.164 1.00 0.00 C ATOM 56 CD PRO A 5 3.363 -4.913 -3.068 1.00 0.00 C ATOM 0 HA PRO A 5 4.058 -7.821 -1.665 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.371 -7.361 -4.073 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.654 -7.714 -4.037 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.041 -5.093 -4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.526 -5.648 -5.080 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.744 -3.904 -2.913 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.304 -4.820 -3.310 1.00 0.00 H new ATOM 64 N SER A 6 6.102 -5.933 -0.671 1.00 0.00 N ATOM 65 CA SER A 6 7.506 -5.777 -0.189 1.00 0.00 C ATOM 66 C SER A 6 7.603 -4.685 0.875 1.00 0.00 C ATOM 67 O SER A 6 6.708 -3.880 1.040 1.00 0.00 O ATOM 68 CB SER A 6 8.305 -5.385 -1.431 1.00 0.00 C ATOM 69 OG SER A 6 7.427 -4.816 -2.393 1.00 0.00 O ATOM 0 H SER A 6 5.400 -5.379 -0.180 1.00 0.00 H new ATOM 0 HA SER A 6 7.879 -6.690 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.085 -4.671 -1.166 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.803 -6.260 -1.849 1.00 0.00 H new ATOM 0 HG SER A 6 7.936 -4.562 -3.191 1.00 0.00 H new ATOM 75 N ILE A 7 8.693 -4.649 1.591 1.00 0.00 N ATOM 76 CA ILE A 7 8.863 -3.606 2.638 1.00 0.00 C ATOM 77 C ILE A 7 8.936 -2.233 1.976 1.00 0.00 C ATOM 78 O ILE A 7 8.525 -1.236 2.537 1.00 0.00 O ATOM 79 CB ILE A 7 10.185 -3.943 3.328 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.128 -5.376 3.861 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.413 -2.980 4.494 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.543 -5.855 4.193 1.00 0.00 C ATOM 0 H ILE A 7 9.474 -5.298 1.495 1.00 0.00 H new ATOM 0 HA ILE A 7 8.037 -3.583 3.348 1.00 0.00 H new ATOM 0 HB ILE A 7 11.002 -3.849 2.612 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.500 -5.419 4.751 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.675 -6.033 3.119 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.356 -3.221 4.986 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.450 -1.957 4.119 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.596 -3.075 5.209 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.502 -6.876 4.573 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.157 -5.827 3.293 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.979 -5.204 4.950 1.00 0.00 H new ATOM 94 N VAL A 8 9.442 -2.178 0.775 1.00 0.00 N ATOM 95 CA VAL A 8 9.526 -0.872 0.067 1.00 0.00 C ATOM 96 C VAL A 8 8.112 -0.381 -0.236 1.00 0.00 C ATOM 97 O VAL A 8 7.745 0.733 0.080 1.00 0.00 O ATOM 98 CB VAL A 8 10.290 -1.161 -1.226 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.427 0.129 -2.036 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.682 -1.698 -0.885 1.00 0.00 C ATOM 0 H VAL A 8 9.800 -2.979 0.255 1.00 0.00 H new ATOM 0 HA VAL A 8 10.025 -0.101 0.654 1.00 0.00 H new ATOM 0 HB VAL A 8 9.747 -1.902 -1.812 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.971 -0.076 -2.958 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.436 0.514 -2.278 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.971 0.870 -1.451 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.228 -1.905 -1.806 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.225 -0.956 -0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.586 -2.617 -0.306 1.00 0.00 H new ATOM 110 N ALA A 9 7.305 -1.220 -0.825 1.00 0.00 N ATOM 111 CA ALA A 9 5.905 -0.820 -1.122 1.00 0.00 C ATOM 112 C ALA A 9 5.240 -0.361 0.176 1.00 0.00 C ATOM 113 O ALA A 9 4.918 0.797 0.346 1.00 0.00 O ATOM 114 CB ALA A 9 5.243 -2.090 -1.660 1.00 0.00 C ATOM 0 H ALA A 9 7.557 -2.166 -1.113 1.00 0.00 H new ATOM 0 HA ALA A 9 5.829 -0.001 -1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.202 -1.882 -1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.767 -2.422 -2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.288 -2.873 -0.903 1.00 0.00 H new ATOM 120 N ARG A 10 5.054 -1.259 1.103 1.00 0.00 N ATOM 121 CA ARG A 10 4.439 -0.878 2.398 1.00 0.00 C ATOM 122 C ARG A 10 5.179 0.323 2.997 1.00 0.00 C ATOM 123 O ARG A 10 4.648 1.054 3.810 1.00 0.00 O ATOM 124 CB ARG A 10 4.625 -2.114 3.274 1.00 0.00 C ATOM 125 CG ARG A 10 3.680 -2.030 4.466 1.00 0.00 C ATOM 126 CD ARG A 10 2.258 -2.307 3.988 1.00 0.00 C ATOM 127 NE ARG A 10 1.898 -3.609 4.608 1.00 0.00 N ATOM 128 CZ ARG A 10 1.286 -3.636 5.761 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.974 -3.535 6.866 1.00 0.00 N ATOM 130 NH2 ARG A 10 -0.011 -3.764 5.809 1.00 0.00 N ATOM 0 H ARG A 10 5.304 -2.244 1.016 1.00 0.00 H new ATOM 0 HA ARG A 10 3.393 -0.588 2.304 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.423 -3.017 2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.658 -2.179 3.617 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.969 -2.753 5.228 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.738 -1.043 4.925 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.575 -1.517 4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.209 -2.359 2.900 1.00 0.00 H new ATOM 0 HE ARG A 10 2.129 -4.481 4.133 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.988 -3.435 6.828 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.497 -3.556 7.767 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.548 -3.843 4.945 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.488 -3.785 6.710 1.00 0.00 H new ATOM 144 N SER A 11 6.406 0.528 2.599 1.00 0.00 N ATOM 145 CA SER A 11 7.194 1.672 3.139 1.00 0.00 C ATOM 146 C SER A 11 6.810 2.972 2.423 1.00 0.00 C ATOM 147 O SER A 11 6.303 3.895 3.026 1.00 0.00 O ATOM 148 CB SER A 11 8.654 1.313 2.862 1.00 0.00 C ATOM 149 OG SER A 11 9.424 2.506 2.781 1.00 0.00 O ATOM 0 H SER A 11 6.898 -0.052 1.919 1.00 0.00 H new ATOM 0 HA SER A 11 7.009 1.834 4.201 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.039 0.671 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.732 0.752 1.931 1.00 0.00 H new ATOM 0 HG SER A 11 10.361 2.279 2.605 1.00 0.00 H new ATOM 155 N ASN A 12 7.051 3.053 1.142 1.00 0.00 N ATOM 156 CA ASN A 12 6.698 4.299 0.398 1.00 0.00 C ATOM 157 C ASN A 12 5.190 4.546 0.465 1.00 0.00 C ATOM 158 O ASN A 12 4.740 5.670 0.567 1.00 0.00 O ATOM 159 CB ASN A 12 7.139 4.054 -1.048 1.00 0.00 C ATOM 160 CG ASN A 12 6.722 2.651 -1.494 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.585 2.259 -1.325 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.603 1.873 -2.061 1.00 0.00 N ATOM 0 H ASN A 12 7.475 2.315 0.580 1.00 0.00 H new ATOM 0 HA ASN A 12 7.185 5.177 0.822 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.692 4.801 -1.704 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.220 4.164 -1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.337 0.936 -2.362 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.558 2.202 -2.203 1.00 0.00 H new ATOM 169 N PHE A 13 4.406 3.505 0.414 1.00 0.00 N ATOM 170 CA PHE A 13 2.927 3.682 0.480 1.00 0.00 C ATOM 171 C PHE A 13 2.540 4.367 1.798 1.00 0.00 C ATOM 172 O PHE A 13 1.738 5.280 1.823 1.00 0.00 O ATOM 173 CB PHE A 13 2.353 2.258 0.404 1.00 0.00 C ATOM 174 CG PHE A 13 1.010 2.201 1.098 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.669 1.088 1.875 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.113 3.267 0.971 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.570 1.043 2.526 1.00 0.00 C ATOM 178 CE2 PHE A 13 -1.124 3.223 1.620 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.467 2.112 2.399 1.00 0.00 C ATOM 0 H PHE A 13 4.725 2.540 0.330 1.00 0.00 H new ATOM 0 HA PHE A 13 2.542 4.311 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.246 1.956 -0.638 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.042 1.554 0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.361 0.264 1.972 1.00 0.00 H new ATOM 0 HD2 PHE A 13 0.377 4.125 0.371 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.834 0.185 3.126 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.815 4.047 1.520 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.422 2.079 2.902 1.00 0.00 H new ATOM 189 N ASN A 14 3.106 3.935 2.891 1.00 0.00 N ATOM 190 CA ASN A 14 2.767 4.564 4.196 1.00 0.00 C ATOM 191 C ASN A 14 3.338 5.977 4.228 1.00 0.00 C ATOM 192 O ASN A 14 2.834 6.861 4.893 1.00 0.00 O ATOM 193 CB ASN A 14 3.427 3.661 5.251 1.00 0.00 C ATOM 194 CG ASN A 14 4.899 4.041 5.460 1.00 0.00 C ATOM 195 OD1 ASN A 14 5.223 5.187 5.696 1.00 0.00 O ATOM 196 ND2 ASN A 14 5.808 3.111 5.403 1.00 0.00 N ATOM 0 H ASN A 14 3.786 3.176 2.936 1.00 0.00 H new ATOM 0 HA ASN A 14 1.695 4.650 4.373 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.889 3.746 6.195 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.358 2.619 4.937 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.789 3.346 5.556 1.00 0.00 H new ATOM 0 HD22 ASN A 14 5.540 2.147 5.205 1.00 0.00 H new ATOM 203 N VAL A 15 4.395 6.177 3.503 1.00 0.00 N ATOM 204 CA VAL A 15 5.046 7.510 3.453 1.00 0.00 C ATOM 205 C VAL A 15 4.136 8.524 2.743 1.00 0.00 C ATOM 206 O VAL A 15 4.256 9.718 2.934 1.00 0.00 O ATOM 207 CB VAL A 15 6.345 7.242 2.672 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.449 8.127 1.425 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.535 7.515 3.586 1.00 0.00 C ATOM 0 H VAL A 15 4.844 5.461 2.932 1.00 0.00 H new ATOM 0 HA VAL A 15 5.242 7.942 4.434 1.00 0.00 H new ATOM 0 HB VAL A 15 6.340 6.202 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.379 7.909 0.900 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.605 7.927 0.765 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.437 9.176 1.721 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.461 7.328 3.043 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.510 8.554 3.915 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.485 6.858 4.454 1.00 0.00 H new ATOM 219 N CYS A 16 3.240 8.057 1.921 1.00 0.00 N ATOM 220 CA CYS A 16 2.339 8.996 1.194 1.00 0.00 C ATOM 221 C CYS A 16 1.032 9.208 1.974 1.00 0.00 C ATOM 222 O CYS A 16 0.361 10.208 1.814 1.00 0.00 O ATOM 223 CB CYS A 16 2.078 8.307 -0.144 1.00 0.00 C ATOM 224 SG CYS A 16 0.665 9.081 -0.962 1.00 0.00 S ATOM 0 H CYS A 16 3.092 7.068 1.720 1.00 0.00 H new ATOM 0 HA CYS A 16 2.777 9.986 1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.961 8.377 -0.779 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.883 7.246 0.014 1.00 0.00 H new ATOM 229 N ARG A 17 0.675 8.284 2.823 1.00 0.00 N ATOM 230 CA ARG A 17 -0.575 8.439 3.620 1.00 0.00 C ATOM 231 C ARG A 17 -0.255 9.134 4.944 1.00 0.00 C ATOM 232 O ARG A 17 -1.101 9.281 5.804 1.00 0.00 O ATOM 233 CB ARG A 17 -1.066 7.013 3.872 1.00 0.00 C ATOM 234 CG ARG A 17 -2.540 6.900 3.476 1.00 0.00 C ATOM 235 CD ARG A 17 -3.046 5.489 3.788 1.00 0.00 C ATOM 236 NE ARG A 17 -4.493 5.657 4.093 1.00 0.00 N ATOM 237 CZ ARG A 17 -5.149 4.697 4.686 1.00 0.00 C ATOM 238 NH1 ARG A 17 -4.644 4.116 5.740 1.00 0.00 N ATOM 239 NH2 ARG A 17 -6.309 4.317 4.224 1.00 0.00 N ATOM 0 H ARG A 17 1.197 7.426 3.000 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.326 9.040 3.108 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.469 6.305 3.297 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -0.941 6.755 4.924 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.131 7.638 4.019 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.660 7.114 2.414 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.896 4.820 2.941 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.512 5.056 4.634 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.971 6.521 3.839 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.737 4.412 6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.157 3.366 6.204 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.703 4.770 3.399 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.822 3.567 4.687 1.00 0.00 H new ATOM 253 N LEU A 18 0.969 9.558 5.113 1.00 0.00 N ATOM 254 CA LEU A 18 1.364 10.238 6.369 1.00 0.00 C ATOM 255 C LEU A 18 0.636 11.578 6.511 1.00 0.00 C ATOM 256 O LEU A 18 0.110 11.886 7.561 1.00 0.00 O ATOM 257 CB LEU A 18 2.868 10.448 6.220 1.00 0.00 C ATOM 258 CG LEU A 18 3.597 9.766 7.379 1.00 0.00 C ATOM 259 CD1 LEU A 18 5.099 10.039 7.271 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.077 10.319 8.708 1.00 0.00 C ATOM 0 H LEU A 18 1.715 9.459 4.425 1.00 0.00 H new ATOM 0 HA LEU A 18 1.110 9.661 7.258 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.211 10.038 5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.098 11.513 6.209 1.00 0.00 H new ATOM 0 HG LEU A 18 3.417 8.692 7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.618 9.553 8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.473 9.646 6.326 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.277 11.113 7.313 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.597 9.832 9.533 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.256 11.393 8.750 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.007 10.126 8.789 1.00 0.00 H new ATOM 272 N PRO A 19 0.626 12.338 5.445 1.00 0.00 N ATOM 273 CA PRO A 19 -0.049 13.653 5.469 1.00 0.00 C ATOM 274 C PRO A 19 -1.565 13.479 5.422 1.00 0.00 C ATOM 275 O PRO A 19 -2.254 13.692 6.401 1.00 0.00 O ATOM 276 CB PRO A 19 0.474 14.354 4.220 1.00 0.00 C ATOM 277 CG PRO A 19 0.893 13.255 3.293 1.00 0.00 C ATOM 278 CD PRO A 19 1.233 12.051 4.138 1.00 0.00 C ATOM 0 HA PRO A 19 0.154 14.222 6.376 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.297 14.977 3.767 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.313 15.008 4.459 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.092 13.018 2.593 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.754 13.562 2.699 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.830 11.135 3.705 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.311 11.916 4.222 1.00 0.00 H new ATOM 286 N GLY A 20 -2.090 13.091 4.301 1.00 0.00 N ATOM 287 CA GLY A 20 -3.560 12.902 4.202 1.00 0.00 C ATOM 288 C GLY A 20 -3.902 12.285 2.851 1.00 0.00 C ATOM 289 O GLY A 20 -4.982 12.476 2.329 1.00 0.00 O ATOM 0 H GLY A 20 -1.567 12.896 3.448 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.910 12.257 5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.069 13.859 4.316 1.00 0.00 H new ATOM 293 N THR A 21 -2.994 11.545 2.271 1.00 0.00 N ATOM 294 CA THR A 21 -3.287 10.931 0.965 1.00 0.00 C ATOM 295 C THR A 21 -4.037 9.626 1.146 1.00 0.00 C ATOM 296 O THR A 21 -3.736 8.838 2.021 1.00 0.00 O ATOM 297 CB THR A 21 -1.942 10.623 0.322 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.026 11.676 0.584 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.142 10.462 -1.188 1.00 0.00 C ATOM 0 H THR A 21 -2.069 11.346 2.652 1.00 0.00 H new ATOM 0 HA THR A 21 -3.897 11.601 0.359 1.00 0.00 H new ATOM 0 HB THR A 21 -1.536 9.701 0.739 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.266 11.329 1.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.185 10.241 -1.660 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.838 9.645 -1.378 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.546 11.386 -1.602 1.00 0.00 H new ATOM 307 N PRO A 22 -4.957 9.427 0.271 1.00 0.00 N ATOM 308 CA PRO A 22 -5.737 8.189 0.263 1.00 0.00 C ATOM 309 C PRO A 22 -4.854 7.073 -0.277 1.00 0.00 C ATOM 310 O PRO A 22 -4.300 7.172 -1.354 1.00 0.00 O ATOM 311 CB PRO A 22 -6.891 8.492 -0.681 1.00 0.00 C ATOM 312 CG PRO A 22 -6.385 9.584 -1.572 1.00 0.00 C ATOM 313 CD PRO A 22 -5.346 10.345 -0.786 1.00 0.00 C ATOM 0 HA PRO A 22 -6.095 7.874 1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.172 7.610 -1.257 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.777 8.809 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.953 9.170 -2.483 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.199 10.243 -1.876 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.495 10.618 -1.410 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.753 11.271 -0.380 1.00 0.00 H new ATOM 321 N GLU A 23 -4.713 6.024 0.469 1.00 0.00 N ATOM 322 CA GLU A 23 -3.864 4.886 0.026 1.00 0.00 C ATOM 323 C GLU A 23 -4.062 4.629 -1.480 1.00 0.00 C ATOM 324 O GLU A 23 -3.205 4.080 -2.140 1.00 0.00 O ATOM 325 CB GLU A 23 -4.331 3.710 0.910 1.00 0.00 C ATOM 326 CG GLU A 23 -5.000 2.607 0.084 1.00 0.00 C ATOM 327 CD GLU A 23 -3.926 1.690 -0.504 1.00 0.00 C ATOM 328 OE1 GLU A 23 -2.861 2.189 -0.829 1.00 0.00 O ATOM 329 OE2 GLU A 23 -4.184 0.503 -0.616 1.00 0.00 O ATOM 0 H GLU A 23 -5.154 5.901 1.380 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.794 5.061 0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.476 3.296 1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.030 4.076 1.662 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -5.682 2.032 0.710 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.596 3.047 -0.716 1.00 0.00 H new ATOM 336 N ALA A 24 -5.178 5.036 -2.028 1.00 0.00 N ATOM 337 CA ALA A 24 -5.416 4.826 -3.484 1.00 0.00 C ATOM 338 C ALA A 24 -4.368 5.582 -4.302 1.00 0.00 C ATOM 339 O ALA A 24 -3.732 5.028 -5.176 1.00 0.00 O ATOM 340 CB ALA A 24 -6.810 5.398 -3.744 1.00 0.00 C ATOM 0 H ALA A 24 -5.934 5.505 -1.528 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.347 3.776 -3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.060 5.281 -4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.541 4.865 -3.136 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.824 6.456 -3.483 1.00 0.00 H new ATOM 346 N LEU A 25 -4.186 6.847 -4.029 1.00 0.00 N ATOM 347 CA LEU A 25 -3.183 7.635 -4.797 1.00 0.00 C ATOM 348 C LEU A 25 -1.760 7.186 -4.444 1.00 0.00 C ATOM 349 O LEU A 25 -0.858 7.275 -5.253 1.00 0.00 O ATOM 350 CB LEU A 25 -3.410 9.085 -4.369 1.00 0.00 C ATOM 351 CG LEU A 25 -3.447 9.984 -5.607 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.717 10.837 -5.583 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.221 10.901 -5.611 1.00 0.00 C ATOM 0 H LEU A 25 -4.688 7.366 -3.309 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.294 7.502 -5.873 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.346 9.170 -3.817 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.614 9.406 -3.697 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.441 9.364 -6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.742 11.477 -6.465 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.592 10.187 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.723 11.456 -4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.248 11.541 -6.493 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.226 11.520 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.314 10.296 -5.629 1.00 0.00 H new ATOM 365 N CYS A 26 -1.547 6.705 -3.247 1.00 0.00 N ATOM 366 CA CYS A 26 -0.174 6.261 -2.865 1.00 0.00 C ATOM 367 C CYS A 26 0.124 4.881 -3.453 1.00 0.00 C ATOM 368 O CYS A 26 1.184 4.652 -3.999 1.00 0.00 O ATOM 369 CB CYS A 26 -0.168 6.211 -1.336 1.00 0.00 C ATOM 370 SG CYS A 26 -0.836 7.759 -0.689 1.00 0.00 S ATOM 0 H CYS A 26 -2.258 6.601 -2.523 1.00 0.00 H new ATOM 0 HA CYS A 26 0.591 6.937 -3.246 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.765 5.369 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.847 6.057 -0.969 1.00 0.00 H new ATOM 375 N ALA A 27 -0.796 3.959 -3.360 1.00 0.00 N ATOM 376 CA ALA A 27 -0.536 2.609 -3.934 1.00 0.00 C ATOM 377 C ALA A 27 -0.495 2.698 -5.454 1.00 0.00 C ATOM 378 O ALA A 27 -0.052 1.799 -6.140 1.00 0.00 O ATOM 379 CB ALA A 27 -1.700 1.736 -3.464 1.00 0.00 C ATOM 0 H ALA A 27 -1.706 4.080 -2.916 1.00 0.00 H new ATOM 0 HA ALA A 27 0.420 2.195 -3.613 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.575 0.724 -3.850 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.718 1.709 -2.374 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.638 2.151 -3.832 1.00 0.00 H new ATOM 385 N THR A 28 -0.940 3.793 -5.967 1.00 0.00 N ATOM 386 CA THR A 28 -0.938 4.001 -7.440 1.00 0.00 C ATOM 387 C THR A 28 0.479 4.361 -7.909 1.00 0.00 C ATOM 388 O THR A 28 0.984 3.825 -8.876 1.00 0.00 O ATOM 389 CB THR A 28 -1.926 5.165 -7.651 1.00 0.00 C ATOM 390 OG1 THR A 28 -2.955 4.753 -8.536 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.220 6.397 -8.231 1.00 0.00 C ATOM 0 H THR A 28 -1.314 4.572 -5.425 1.00 0.00 H new ATOM 0 HA THR A 28 -1.229 3.118 -8.009 1.00 0.00 H new ATOM 0 HB THR A 28 -2.347 5.436 -6.683 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.586 5.491 -8.671 1.00 0.00 H new ATOM 0 HG21 THR A 28 -1.944 7.200 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.439 6.725 -7.545 1.00 0.00 H new ATOM 0 HG23 THR A 28 -0.775 6.142 -9.193 1.00 0.00 H new ATOM 399 N TYR A 29 1.112 5.273 -7.226 1.00 0.00 N ATOM 400 CA TYR A 29 2.491 5.687 -7.620 1.00 0.00 C ATOM 401 C TYR A 29 3.523 4.899 -6.819 1.00 0.00 C ATOM 402 O TYR A 29 4.536 4.469 -7.334 1.00 0.00 O ATOM 403 CB TYR A 29 2.568 7.175 -7.271 1.00 0.00 C ATOM 404 CG TYR A 29 3.727 7.812 -8.003 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.961 7.495 -9.344 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.562 8.721 -7.342 1.00 0.00 C ATOM 407 CE1 TYR A 29 5.029 8.087 -10.029 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.631 9.313 -8.025 1.00 0.00 C ATOM 409 CZ TYR A 29 5.865 8.996 -9.370 1.00 0.00 C ATOM 410 OH TYR A 29 6.916 9.581 -10.044 1.00 0.00 O ATOM 0 H TYR A 29 0.734 5.752 -6.409 1.00 0.00 H new ATOM 0 HA TYR A 29 2.695 5.502 -8.675 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.637 7.671 -7.544 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.692 7.300 -6.195 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.317 6.793 -9.852 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.381 8.965 -6.306 1.00 0.00 H new ATOM 0 HE1 TYR A 29 5.208 7.842 -11.066 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.275 10.014 -7.515 1.00 0.00 H new ATOM 0 HH TYR A 29 7.395 10.187 -9.441 1.00 0.00 H new ATOM 420 N THR A 30 3.270 4.709 -5.557 1.00 0.00 N ATOM 421 CA THR A 30 4.230 3.953 -4.709 1.00 0.00 C ATOM 422 C THR A 30 4.261 2.474 -5.125 1.00 0.00 C ATOM 423 O THR A 30 5.282 1.821 -5.036 1.00 0.00 O ATOM 424 CB THR A 30 3.716 4.141 -3.276 1.00 0.00 C ATOM 425 OG1 THR A 30 4.819 4.177 -2.384 1.00 0.00 O ATOM 426 CG2 THR A 30 2.787 2.995 -2.886 1.00 0.00 C ATOM 0 H THR A 30 2.437 5.046 -5.074 1.00 0.00 H new ATOM 0 HA THR A 30 5.256 4.307 -4.809 1.00 0.00 H new ATOM 0 HB THR A 30 3.160 5.077 -3.221 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.854 3.342 -1.873 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.432 3.145 -1.866 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.936 2.969 -3.566 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.329 2.051 -2.946 1.00 0.00 H new ATOM 434 N GLY A 31 3.159 1.943 -5.589 1.00 0.00 N ATOM 435 CA GLY A 31 3.155 0.512 -6.017 1.00 0.00 C ATOM 436 C GLY A 31 2.068 -0.270 -5.271 1.00 0.00 C ATOM 437 O GLY A 31 1.316 -1.017 -5.867 1.00 0.00 O ATOM 0 H GLY A 31 2.270 2.433 -5.689 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.984 0.448 -7.092 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.130 0.066 -5.823 1.00 0.00 H new ATOM 441 N CYS A 32 1.982 -0.120 -3.977 1.00 0.00 N ATOM 442 CA CYS A 32 0.943 -0.872 -3.207 1.00 0.00 C ATOM 443 C CYS A 32 -0.403 -0.816 -3.940 1.00 0.00 C ATOM 444 O CYS A 32 -0.569 -0.082 -4.891 1.00 0.00 O ATOM 445 CB CYS A 32 0.849 -0.160 -1.857 1.00 0.00 C ATOM 446 SG CYS A 32 2.324 -0.527 -0.871 1.00 0.00 S ATOM 0 H CYS A 32 2.582 0.487 -3.419 1.00 0.00 H new ATOM 0 HA CYS A 32 1.199 -1.925 -3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.759 0.916 -2.008 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.046 -0.484 -1.325 1.00 0.00 H new ATOM 451 N ILE A 33 -1.364 -1.587 -3.506 1.00 0.00 N ATOM 452 CA ILE A 33 -2.694 -1.570 -4.186 1.00 0.00 C ATOM 453 C ILE A 33 -3.819 -1.795 -3.172 1.00 0.00 C ATOM 454 O ILE A 33 -3.650 -2.481 -2.182 1.00 0.00 O ATOM 455 CB ILE A 33 -2.644 -2.724 -5.189 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.072 -3.967 -4.508 1.00 0.00 C ATOM 457 CG2 ILE A 33 -1.755 -2.339 -6.372 1.00 0.00 C ATOM 458 CD1 ILE A 33 -2.947 -5.178 -4.838 1.00 0.00 C ATOM 0 H ILE A 33 -1.288 -2.225 -2.714 1.00 0.00 H new ATOM 0 HA ILE A 33 -2.891 -0.613 -4.670 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.652 -2.935 -5.547 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.050 -4.141 -4.844 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.031 -3.817 -3.429 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.721 -3.163 -7.085 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -2.162 -1.453 -6.860 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.747 -2.126 -6.016 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.539 -6.065 -4.352 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -3.961 -5.002 -4.480 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.965 -5.331 -5.917 1.00 0.00 H new ATOM 470 N ILE A 34 -4.969 -1.225 -3.411 1.00 0.00 N ATOM 471 CA ILE A 34 -6.104 -1.408 -2.462 1.00 0.00 C ATOM 472 C ILE A 34 -6.783 -2.759 -2.712 1.00 0.00 C ATOM 473 O ILE A 34 -6.983 -3.166 -3.838 1.00 0.00 O ATOM 474 CB ILE A 34 -7.063 -0.251 -2.759 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.555 1.018 -2.068 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.462 -0.586 -2.232 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.402 1.615 -2.874 1.00 0.00 C ATOM 0 H ILE A 34 -5.171 -0.641 -4.222 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.782 -1.404 -1.421 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.112 -0.093 -3.836 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.363 1.744 -1.979 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.222 0.785 -1.056 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -9.139 0.241 -2.446 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.827 -1.490 -2.719 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -8.416 -0.747 -1.155 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.042 2.518 -2.380 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.591 0.890 -2.941 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.749 1.864 -3.877 1.00 0.00 H new ATOM 489 N ILE A 35 -7.135 -3.456 -1.666 1.00 0.00 N ATOM 490 CA ILE A 35 -7.797 -4.782 -1.841 1.00 0.00 C ATOM 491 C ILE A 35 -8.997 -4.905 -0.899 1.00 0.00 C ATOM 492 O ILE A 35 -8.900 -4.599 0.273 1.00 0.00 O ATOM 493 CB ILE A 35 -6.725 -5.808 -1.474 1.00 0.00 C ATOM 494 CG1 ILE A 35 -6.273 -5.573 -0.031 1.00 0.00 C ATOM 495 CG2 ILE A 35 -5.528 -5.654 -2.415 1.00 0.00 C ATOM 496 CD1 ILE A 35 -6.585 -6.811 0.812 1.00 0.00 C ATOM 0 H ILE A 35 -6.993 -3.166 -0.698 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.173 -4.925 -2.854 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.134 -6.814 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.204 -5.362 -0.004 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -6.781 -4.702 0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.763 -6.385 -2.154 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -5.850 -5.818 -3.443 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.117 -4.649 -2.319 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.263 -6.642 1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.658 -7.002 0.795 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.057 -7.672 0.403 1.00 0.00 H new ATOM 508 N PRO A 36 -10.094 -5.356 -1.447 1.00 0.00 N ATOM 509 CA PRO A 36 -11.327 -5.526 -0.646 1.00 0.00 C ATOM 510 C PRO A 36 -11.252 -6.813 0.183 1.00 0.00 C ATOM 511 O PRO A 36 -12.208 -7.207 0.821 1.00 0.00 O ATOM 512 CB PRO A 36 -12.426 -5.624 -1.699 1.00 0.00 C ATOM 513 CG PRO A 36 -11.746 -6.121 -2.939 1.00 0.00 C ATOM 514 CD PRO A 36 -10.288 -5.740 -2.850 1.00 0.00 C ATOM 0 HA PRO A 36 -11.493 -4.715 0.064 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.214 -6.307 -1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.894 -4.655 -1.869 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.854 -7.202 -3.026 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.202 -5.682 -3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.642 -6.574 -3.126 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.051 -4.916 -3.523 1.00 0.00 H new ATOM 522 N GLY A 37 -10.125 -7.472 0.180 1.00 0.00 N ATOM 523 CA GLY A 37 -9.991 -8.728 0.965 1.00 0.00 C ATOM 524 C GLY A 37 -9.565 -8.393 2.391 1.00 0.00 C ATOM 525 O GLY A 37 -10.037 -7.447 2.989 1.00 0.00 O ATOM 0 H GLY A 37 -9.290 -7.192 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.939 -9.267 0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.256 -9.384 0.499 1.00 0.00 H new ATOM 529 N ALA A 38 -8.672 -9.164 2.936 1.00 0.00 N ATOM 530 CA ALA A 38 -8.207 -8.899 4.328 1.00 0.00 C ATOM 531 C ALA A 38 -6.800 -9.470 4.538 1.00 0.00 C ATOM 532 O ALA A 38 -5.921 -8.801 5.041 1.00 0.00 O ATOM 533 CB ALA A 38 -9.217 -9.609 5.228 1.00 0.00 C ATOM 0 H ALA A 38 -8.241 -9.968 2.480 1.00 0.00 H new ATOM 0 HA ALA A 38 -8.149 -7.833 4.546 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -8.942 -9.460 6.272 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -10.212 -9.199 5.053 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.219 -10.675 5.002 1.00 0.00 H new ATOM 539 N THR A 39 -6.578 -10.700 4.159 1.00 0.00 N ATOM 540 CA THR A 39 -5.222 -11.292 4.344 1.00 0.00 C ATOM 541 C THR A 39 -4.463 -11.315 3.014 1.00 0.00 C ATOM 542 O THR A 39 -3.340 -11.772 2.931 1.00 0.00 O ATOM 543 CB THR A 39 -5.473 -12.702 4.902 1.00 0.00 C ATOM 544 OG1 THR A 39 -4.492 -12.998 5.886 1.00 0.00 O ATOM 545 CG2 THR A 39 -5.405 -13.750 3.790 1.00 0.00 C ATOM 0 H THR A 39 -7.270 -11.316 3.733 1.00 0.00 H new ATOM 0 HA THR A 39 -4.598 -10.713 5.025 1.00 0.00 H new ATOM 0 HB THR A 39 -6.470 -12.728 5.343 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.650 -13.896 6.246 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.586 -14.739 4.211 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.163 -13.532 3.037 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.418 -13.727 3.328 1.00 0.00 H new ATOM 553 N CYS A 40 -5.071 -10.801 1.989 1.00 0.00 N ATOM 554 CA CYS A 40 -4.408 -10.757 0.651 1.00 0.00 C ATOM 555 C CYS A 40 -3.787 -12.113 0.296 1.00 0.00 C ATOM 556 O CYS A 40 -3.824 -13.044 1.075 1.00 0.00 O ATOM 557 CB CYS A 40 -3.320 -9.694 0.793 1.00 0.00 C ATOM 558 SG CYS A 40 -3.798 -8.211 -0.127 1.00 0.00 S ATOM 0 H CYS A 40 -6.010 -10.403 2.015 1.00 0.00 H new ATOM 0 HA CYS A 40 -5.116 -10.528 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.171 -9.450 1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.371 -10.077 0.417 1.00 0.00 H new ATOM 563 N PRO A 41 -3.227 -12.168 -0.883 1.00 0.00 N ATOM 564 CA PRO A 41 -2.573 -13.410 -1.367 1.00 0.00 C ATOM 565 C PRO A 41 -1.245 -13.628 -0.635 1.00 0.00 C ATOM 566 O PRO A 41 -1.033 -13.118 0.447 1.00 0.00 O ATOM 567 CB PRO A 41 -2.338 -13.133 -2.850 1.00 0.00 C ATOM 568 CG PRO A 41 -2.281 -11.643 -2.960 1.00 0.00 C ATOM 569 CD PRO A 41 -3.159 -11.087 -1.869 1.00 0.00 C ATOM 0 HA PRO A 41 -3.168 -14.307 -1.195 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.411 -13.590 -3.195 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.142 -13.544 -3.461 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.257 -11.287 -2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.629 -11.315 -3.940 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.734 -10.180 -1.438 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.148 -10.828 -2.246 1.00 0.00 H new ATOM 577 N GLY A 42 -0.349 -14.379 -1.216 1.00 0.00 N ATOM 578 CA GLY A 42 0.960 -14.625 -0.550 1.00 0.00 C ATOM 579 C GLY A 42 2.022 -13.689 -1.131 1.00 0.00 C ATOM 580 O GLY A 42 3.127 -13.608 -0.633 1.00 0.00 O ATOM 0 H GLY A 42 -0.468 -14.832 -2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.868 -14.463 0.524 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.261 -15.663 -0.691 1.00 0.00 H new ATOM 584 N ASP A 43 1.702 -12.981 -2.181 1.00 0.00 N ATOM 585 CA ASP A 43 2.704 -12.054 -2.784 1.00 0.00 C ATOM 586 C ASP A 43 2.377 -10.608 -2.408 1.00 0.00 C ATOM 587 O ASP A 43 3.215 -9.732 -2.481 1.00 0.00 O ATOM 588 CB ASP A 43 2.575 -12.262 -4.294 1.00 0.00 C ATOM 589 CG ASP A 43 3.820 -12.981 -4.819 1.00 0.00 C ATOM 590 OD1 ASP A 43 3.659 -13.979 -5.503 1.00 0.00 O ATOM 591 OD2 ASP A 43 4.912 -12.521 -4.528 1.00 0.00 O ATOM 0 H ASP A 43 0.794 -13.004 -2.646 1.00 0.00 H new ATOM 0 HA ASP A 43 3.717 -12.251 -2.432 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.683 -12.848 -4.516 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.458 -11.301 -4.795 1.00 0.00 H new ATOM 596 N TYR A 44 1.164 -10.351 -2.005 1.00 0.00 N ATOM 597 CA TYR A 44 0.783 -8.960 -1.623 1.00 0.00 C ATOM 598 C TYR A 44 0.461 -8.894 -0.127 1.00 0.00 C ATOM 599 O TYR A 44 -0.048 -7.907 0.365 1.00 0.00 O ATOM 600 CB TYR A 44 -0.462 -8.648 -2.452 1.00 0.00 C ATOM 601 CG TYR A 44 -0.152 -8.847 -3.915 1.00 0.00 C ATOM 602 CD1 TYR A 44 1.144 -8.623 -4.391 1.00 0.00 C ATOM 603 CD2 TYR A 44 -1.161 -9.252 -4.794 1.00 0.00 C ATOM 604 CE1 TYR A 44 1.432 -8.803 -5.750 1.00 0.00 C ATOM 605 CE2 TYR A 44 -0.874 -9.432 -6.153 1.00 0.00 C ATOM 606 CZ TYR A 44 0.423 -9.208 -6.631 1.00 0.00 C ATOM 607 OH TYR A 44 0.706 -9.386 -7.971 1.00 0.00 O ATOM 0 H TYR A 44 0.419 -11.043 -1.923 1.00 0.00 H new ATOM 0 HA TYR A 44 1.585 -8.246 -1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.285 -9.297 -2.152 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.784 -7.622 -2.273 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.923 -8.311 -3.711 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.161 -9.426 -4.425 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.432 -8.629 -6.118 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.653 -9.744 -6.833 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.105 -9.669 -8.442 1.00 0.00 H new ATOM 617 N ALA A 45 0.754 -9.937 0.598 1.00 0.00 N ATOM 618 CA ALA A 45 0.467 -9.932 2.060 1.00 0.00 C ATOM 619 C ALA A 45 1.663 -9.366 2.828 1.00 0.00 C ATOM 620 O ALA A 45 1.929 -9.747 3.951 1.00 0.00 O ATOM 621 CB ALA A 45 0.239 -11.400 2.424 1.00 0.00 C ATOM 0 H ALA A 45 1.180 -10.793 0.242 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.394 -9.313 2.312 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.021 -11.481 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.602 -11.791 1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.135 -11.976 2.192 1.00 0.00 H new ATOM 627 N ASN A 46 2.388 -8.458 2.232 1.00 0.00 N ATOM 628 CA ASN A 46 3.568 -7.867 2.926 1.00 0.00 C ATOM 629 C ASN A 46 3.399 -6.352 3.062 1.00 0.00 C ATOM 630 O ASN A 46 4.210 -5.744 3.741 1.00 0.00 O ATOM 631 CB ASN A 46 4.761 -8.195 2.028 1.00 0.00 C ATOM 632 CG ASN A 46 6.046 -7.673 2.674 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.339 -6.405 2.583 1.00 0.00 O flip ATOM 634 ND2 ASN A 46 6.790 -8.427 3.268 1.00 0.00 N flip ATOM 635 OXT ASN A 46 2.463 -5.826 2.481 1.00 0.00 O ATOM 0 H ASN A 46 2.214 -8.100 1.293 1.00 0.00 H new ATOM 0 HA ASN A 46 3.695 -8.263 3.934 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.830 -9.272 1.876 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.625 -7.742 1.046 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.561 -9.418 3.339 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.644 -8.069 3.696 1.00 0.00 H new TER 642 ASN A 46