USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.555 X(o=-0.55,f=-0.52) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0053 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0224 USER MOD Single : A 17 TYR OH : rot 101:sc= 0.629 USER MOD Single : A 27 GLN : amide:sc= 0.401 X(o=0.4,f=0) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.208 K(o=-0.21,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.627 -0.577 -0.410 1.00 0.00 N ATOM 2 CA GLY A 1 18.152 -0.623 -1.802 1.00 0.00 C ATOM 3 C GLY A 1 18.083 0.724 -2.492 1.00 0.00 C ATOM 4 O GLY A 1 18.964 1.566 -2.315 1.00 0.00 O ATOM 0 H1 GLY A 1 17.696 -1.522 0.018 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.186 0.098 0.150 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.632 -0.275 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.186 -0.967 -1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.582 -1.352 -2.378 1.00 0.00 H new ATOM 10 N SER A 2 17.033 0.928 -3.281 1.00 0.00 N ATOM 11 CA SER A 2 16.849 2.181 -4.001 1.00 0.00 C ATOM 12 C SER A 2 15.394 2.355 -4.424 1.00 0.00 C ATOM 13 O SER A 2 14.642 1.383 -4.503 1.00 0.00 O ATOM 14 CB SER A 2 17.764 2.224 -5.229 1.00 0.00 C ATOM 15 OG SER A 2 17.293 1.362 -6.250 1.00 0.00 O ATOM 0 H SER A 2 16.296 0.240 -3.437 1.00 0.00 H new ATOM 0 HA SER A 2 17.112 3.001 -3.333 1.00 0.00 H new ATOM 0 HB2 SER A 2 17.820 3.244 -5.608 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.775 1.934 -4.943 1.00 0.00 H new ATOM 0 HG SER A 2 17.894 1.410 -7.022 1.00 0.00 H new ATOM 21 N GLN A 3 15.004 3.595 -4.699 1.00 0.00 N ATOM 22 CA GLN A 3 13.639 3.892 -5.117 1.00 0.00 C ATOM 23 C GLN A 3 13.625 4.519 -6.508 1.00 0.00 C ATOM 24 O GLN A 3 13.498 5.735 -6.652 1.00 0.00 O ATOM 25 CB GLN A 3 12.970 4.830 -4.111 1.00 0.00 C ATOM 26 CG GLN A 3 11.451 4.731 -4.104 1.00 0.00 C ATOM 27 CD GLN A 3 10.943 3.492 -3.391 1.00 0.00 C ATOM 28 OE1 GLN A 3 10.050 2.803 -3.884 1.00 0.00 O ATOM 29 NE2 GLN A 3 11.506 3.202 -2.222 1.00 0.00 N ATOM 0 H GLN A 3 15.614 4.410 -4.640 1.00 0.00 H new ATOM 0 HA GLN A 3 13.081 2.957 -5.154 1.00 0.00 H new ATOM 0 HB2 GLN A 3 13.345 4.606 -3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 3 13.258 5.857 -4.337 1.00 0.00 H new ATOM 0 HG2 GLN A 3 11.037 5.617 -3.622 1.00 0.00 H new ATOM 0 HG3 GLN A 3 11.088 4.727 -5.132 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.244 3.800 -1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.200 2.382 -1.698 1.00 0.00 H new ATOM 38 N ILE A 4 13.769 3.680 -7.530 1.00 0.00 N ATOM 39 CA ILE A 4 13.788 4.129 -8.901 1.00 0.00 C ATOM 40 C ILE A 4 12.477 4.797 -9.309 1.00 0.00 C ATOM 41 O ILE A 4 12.478 5.792 -10.033 1.00 0.00 O ATOM 42 CB ILE A 4 14.068 2.942 -9.838 1.00 0.00 C ATOM 43 CG1 ILE A 4 13.072 1.799 -9.603 1.00 0.00 C ATOM 44 CG2 ILE A 4 15.496 2.448 -9.665 1.00 0.00 C ATOM 45 CD1 ILE A 4 12.508 1.235 -10.876 1.00 0.00 C ATOM 0 H ILE A 4 13.875 2.671 -7.421 1.00 0.00 H new ATOM 0 HA ILE A 4 14.581 4.872 -8.986 1.00 0.00 H new ATOM 0 HB ILE A 4 13.942 3.291 -10.863 1.00 0.00 H new ATOM 0 HG12 ILE A 4 13.567 1.002 -9.048 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.254 2.161 -8.980 1.00 0.00 H new ATOM 0 HG21 ILE A 4 15.674 1.608 -10.336 1.00 0.00 H new ATOM 0 HG22 ILE A 4 16.191 3.254 -9.900 1.00 0.00 H new ATOM 0 HG23 ILE A 4 15.648 2.127 -8.634 1.00 0.00 H new ATOM 0 HD11 ILE A 4 11.811 0.431 -10.640 1.00 0.00 H new ATOM 0 HD12 ILE A 4 11.985 2.020 -11.422 1.00 0.00 H new ATOM 0 HD13 ILE A 4 13.318 0.844 -11.491 1.00 0.00 H new ATOM 57 N THR A 5 11.359 4.241 -8.850 1.00 0.00 N ATOM 58 CA THR A 5 10.044 4.779 -9.180 1.00 0.00 C ATOM 59 C THR A 5 9.470 5.570 -8.019 1.00 0.00 C ATOM 60 O THR A 5 9.171 6.758 -8.140 1.00 0.00 O ATOM 61 CB THR A 5 9.093 3.643 -9.560 1.00 0.00 C ATOM 62 OG1 THR A 5 9.106 2.626 -8.574 1.00 0.00 O ATOM 63 CG2 THR A 5 9.434 3.000 -10.887 1.00 0.00 C ATOM 0 H THR A 5 11.338 3.418 -8.248 1.00 0.00 H new ATOM 0 HA THR A 5 10.157 5.454 -10.029 1.00 0.00 H new ATOM 0 HB THR A 5 8.108 4.103 -9.638 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.490 1.910 -8.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.722 2.202 -11.098 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.385 3.749 -11.677 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.441 2.585 -10.842 1.00 0.00 H new ATOM 71 N GLY A 6 9.320 4.893 -6.900 1.00 0.00 N ATOM 72 CA GLY A 6 8.780 5.523 -5.711 1.00 0.00 C ATOM 73 C GLY A 6 7.367 6.035 -5.917 1.00 0.00 C ATOM 74 O GLY A 6 7.155 7.235 -6.088 1.00 0.00 O ATOM 0 H GLY A 6 9.563 3.909 -6.788 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.788 4.807 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 6 9.424 6.352 -5.418 1.00 0.00 H new ATOM 78 N THR A 7 6.400 5.123 -5.909 1.00 0.00 N ATOM 79 CA THR A 7 5.000 5.484 -6.106 1.00 0.00 C ATOM 80 C THR A 7 4.356 5.915 -4.797 1.00 0.00 C ATOM 81 O THR A 7 3.663 6.930 -4.730 1.00 0.00 O ATOM 82 CB THR A 7 4.236 4.293 -6.678 1.00 0.00 C ATOM 83 OG1 THR A 7 4.771 3.906 -7.932 1.00 0.00 O ATOM 84 CG2 THR A 7 2.759 4.560 -6.869 1.00 0.00 C ATOM 0 H THR A 7 6.561 4.126 -5.768 1.00 0.00 H new ATOM 0 HA THR A 7 4.960 6.321 -6.804 1.00 0.00 H new ATOM 0 HB THR A 7 4.350 3.499 -5.940 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.268 3.140 -8.280 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.279 3.671 -7.278 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.307 4.807 -5.909 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.626 5.394 -7.558 1.00 0.00 H new ATOM 92 N CYS A 8 4.566 5.109 -3.774 1.00 0.00 N ATOM 93 CA CYS A 8 3.985 5.358 -2.470 1.00 0.00 C ATOM 94 C CYS A 8 4.668 6.537 -1.771 1.00 0.00 C ATOM 95 O CYS A 8 5.844 6.451 -1.418 1.00 0.00 O ATOM 96 CB CYS A 8 4.140 4.122 -1.603 1.00 0.00 C ATOM 97 SG CYS A 8 3.722 2.562 -2.441 1.00 0.00 S ATOM 0 H CYS A 8 5.141 4.268 -3.823 1.00 0.00 H new ATOM 0 HA CYS A 8 2.931 5.598 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.170 4.067 -1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.507 4.229 -0.722 1.00 0.00 H new ATOM 102 N PRO A 9 3.949 7.665 -1.562 1.00 0.00 N ATOM 103 CA PRO A 9 4.529 8.840 -0.912 1.00 0.00 C ATOM 104 C PRO A 9 4.713 8.664 0.594 1.00 0.00 C ATOM 105 O PRO A 9 4.380 7.627 1.167 1.00 0.00 O ATOM 106 CB PRO A 9 3.525 9.958 -1.226 1.00 0.00 C ATOM 107 CG PRO A 9 2.228 9.277 -1.464 1.00 0.00 C ATOM 108 CD PRO A 9 2.537 7.888 -1.954 1.00 0.00 C ATOM 0 HA PRO A 9 5.535 9.046 -1.277 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.451 10.662 -0.397 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.835 10.528 -2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.640 9.239 -0.547 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.637 9.822 -2.200 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.877 7.150 -1.499 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.407 7.809 -3.033 1.00 0.00 H new ATOM 116 N SER A 10 5.206 9.722 1.216 1.00 0.00 N ATOM 117 CA SER A 10 5.405 9.767 2.657 1.00 0.00 C ATOM 118 C SER A 10 4.136 9.421 3.387 1.00 0.00 C ATOM 119 O SER A 10 4.135 8.649 4.346 1.00 0.00 O ATOM 120 CB SER A 10 5.869 11.147 3.087 1.00 0.00 C ATOM 121 OG SER A 10 7.139 11.458 2.538 1.00 0.00 O ATOM 0 H SER A 10 5.481 10.578 0.734 1.00 0.00 H new ATOM 0 HA SER A 10 6.170 9.032 2.908 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.141 11.893 2.770 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.919 11.193 4.175 1.00 0.00 H new ATOM 0 HG SER A 10 7.412 12.353 2.830 1.00 0.00 H new ATOM 127 N GLY A 11 3.055 10.010 2.922 1.00 0.00 N ATOM 128 CA GLY A 11 1.760 9.782 3.522 1.00 0.00 C ATOM 129 C GLY A 11 1.504 8.310 3.715 1.00 0.00 C ATOM 130 O GLY A 11 0.889 7.905 4.696 1.00 0.00 O ATOM 0 H GLY A 11 3.048 10.651 2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.706 10.293 4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.982 10.210 2.890 1.00 0.00 H new ATOM 134 N CYS A 12 2.002 7.503 2.783 1.00 0.00 N ATOM 135 CA CYS A 12 1.841 6.064 2.871 1.00 0.00 C ATOM 136 C CYS A 12 2.728 5.489 3.962 1.00 0.00 C ATOM 137 O CYS A 12 2.344 4.535 4.632 1.00 0.00 O ATOM 138 CB CYS A 12 2.162 5.377 1.539 1.00 0.00 C ATOM 139 SG CYS A 12 0.760 5.206 0.376 1.00 0.00 S ATOM 0 H CYS A 12 2.517 7.824 1.963 1.00 0.00 H new ATOM 0 HA CYS A 12 0.796 5.873 3.115 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.955 5.938 1.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.558 4.384 1.750 1.00 0.00 H new ATOM 144 N SER A 13 3.916 6.064 4.154 1.00 0.00 N ATOM 145 CA SER A 13 4.819 5.566 5.181 1.00 0.00 C ATOM 146 C SER A 13 4.189 5.823 6.527 1.00 0.00 C ATOM 147 O SER A 13 4.116 4.939 7.380 1.00 0.00 O ATOM 148 CB SER A 13 6.187 6.248 5.095 1.00 0.00 C ATOM 149 OG SER A 13 6.477 6.675 3.772 1.00 0.00 O ATOM 0 H SER A 13 4.267 6.860 3.621 1.00 0.00 H new ATOM 0 HA SER A 13 4.980 4.498 5.035 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.209 7.105 5.768 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.960 5.558 5.433 1.00 0.00 H new ATOM 0 HG SER A 13 7.356 7.107 3.753 1.00 0.00 H new ATOM 155 N GLY A 14 3.674 7.025 6.676 1.00 0.00 N ATOM 156 CA GLY A 14 2.975 7.362 7.899 1.00 0.00 C ATOM 157 C GLY A 14 1.531 6.894 7.888 1.00 0.00 C ATOM 158 O GLY A 14 1.193 5.900 8.531 1.00 0.00 O ATOM 0 H GLY A 14 3.723 7.771 5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.493 6.913 8.746 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.003 8.442 8.045 1.00 0.00 H new ATOM 162 N ASP A 15 0.682 7.595 7.146 1.00 0.00 N ATOM 163 CA ASP A 15 -0.717 7.211 7.057 1.00 0.00 C ATOM 164 C ASP A 15 -0.907 6.138 6.004 1.00 0.00 C ATOM 165 O ASP A 15 -0.927 6.407 4.804 1.00 0.00 O ATOM 166 CB ASP A 15 -1.609 8.400 6.755 1.00 0.00 C ATOM 167 CG ASP A 15 -1.470 9.507 7.783 1.00 0.00 C ATOM 168 OD1 ASP A 15 -2.162 9.443 8.821 1.00 0.00 O ATOM 169 OD2 ASP A 15 -0.670 10.436 7.549 1.00 0.00 O ATOM 0 H ASP A 15 0.935 8.421 6.605 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.008 6.814 8.030 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.364 8.792 5.768 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.647 8.071 6.718 1.00 0.00 H new ATOM 174 N CYS A 16 -1.079 4.930 6.475 1.00 0.00 N ATOM 175 CA CYS A 16 -1.308 3.789 5.605 1.00 0.00 C ATOM 176 C CYS A 16 -2.738 3.752 5.086 1.00 0.00 C ATOM 177 O CYS A 16 -3.552 2.970 5.580 1.00 0.00 O ATOM 178 CB CYS A 16 -0.950 2.476 6.305 1.00 0.00 C ATOM 179 SG CYS A 16 -0.800 1.056 5.168 1.00 0.00 S ATOM 0 H CYS A 16 -1.066 4.702 7.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.649 3.906 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.008 2.604 6.839 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.712 2.253 7.052 1.00 0.00 H new ATOM 184 N TYR A 17 -3.056 4.564 4.080 1.00 0.00 N ATOM 185 CA TYR A 17 -4.396 4.542 3.537 1.00 0.00 C ATOM 186 C TYR A 17 -4.585 3.266 2.729 1.00 0.00 C ATOM 187 O TYR A 17 -3.613 2.617 2.342 1.00 0.00 O ATOM 188 CB TYR A 17 -4.710 5.787 2.704 1.00 0.00 C ATOM 189 CG TYR A 17 -3.599 6.276 1.811 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.659 7.199 2.251 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.521 5.834 0.507 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.666 7.657 1.407 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.540 6.285 -0.347 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.612 7.198 0.107 1.00 0.00 C ATOM 195 OH TYR A 17 -0.631 7.656 -0.742 1.00 0.00 O ATOM 0 H TYR A 17 -2.417 5.226 3.639 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.104 4.553 4.366 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.582 5.576 2.085 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.988 6.594 3.382 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.705 7.563 3.267 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.246 5.118 0.148 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.937 8.370 1.762 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.498 5.926 -1.365 1.00 0.00 H new ATOM 0 HH TYR A 17 0.084 6.989 -0.805 1.00 0.00 H new ATOM 205 N PRO A 18 -5.837 2.857 2.513 1.00 0.00 N ATOM 206 CA PRO A 18 -6.151 1.616 1.804 1.00 0.00 C ATOM 207 C PRO A 18 -5.485 1.463 0.447 1.00 0.00 C ATOM 208 O PRO A 18 -5.033 0.370 0.105 1.00 0.00 O ATOM 209 CB PRO A 18 -7.672 1.665 1.664 1.00 0.00 C ATOM 210 CG PRO A 18 -8.117 2.495 2.818 1.00 0.00 C ATOM 211 CD PRO A 18 -7.052 3.541 2.991 1.00 0.00 C ATOM 0 HA PRO A 18 -5.773 0.756 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.971 2.110 0.715 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.108 0.667 1.700 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.088 2.951 2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.224 1.891 3.719 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.267 4.437 2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.957 3.853 4.031 1.00 0.00 H new ATOM 219 N GLU A 19 -5.451 2.519 -0.349 1.00 0.00 N ATOM 220 CA GLU A 19 -4.863 2.400 -1.678 1.00 0.00 C ATOM 221 C GLU A 19 -3.343 2.313 -1.635 1.00 0.00 C ATOM 222 O GLU A 19 -2.713 2.119 -2.675 1.00 0.00 O ATOM 223 CB GLU A 19 -5.307 3.543 -2.598 1.00 0.00 C ATOM 224 CG GLU A 19 -6.717 3.367 -3.136 1.00 0.00 C ATOM 225 CD GLU A 19 -6.919 2.026 -3.813 1.00 0.00 C ATOM 226 OE1 GLU A 19 -7.182 1.035 -3.100 1.00 0.00 O ATOM 227 OE2 GLU A 19 -6.811 1.965 -5.056 1.00 0.00 O ATOM 0 H GLU A 19 -5.811 3.443 -0.111 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.234 1.462 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.249 4.484 -2.051 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.613 3.617 -3.435 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.430 3.468 -2.317 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.933 4.165 -3.847 1.00 0.00 H new ATOM 234 N CYS A 20 -2.741 2.424 -0.450 1.00 0.00 N ATOM 235 CA CYS A 20 -1.290 2.314 -0.370 1.00 0.00 C ATOM 236 C CYS A 20 -0.870 0.876 -0.722 1.00 0.00 C ATOM 237 O CYS A 20 -1.316 -0.064 -0.064 1.00 0.00 O ATOM 238 CB CYS A 20 -0.802 2.648 1.050 1.00 0.00 C ATOM 239 SG CYS A 20 -0.766 4.429 1.475 1.00 0.00 S ATOM 0 H CYS A 20 -3.218 2.584 0.437 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.845 3.019 -1.072 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.444 2.135 1.766 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.202 2.243 1.175 1.00 0.00 H new ATOM 244 N PRO A 21 -0.006 0.658 -1.741 1.00 0.00 N ATOM 245 CA PRO A 21 0.438 -0.697 -2.107 1.00 0.00 C ATOM 246 C PRO A 21 0.862 -1.533 -0.895 1.00 0.00 C ATOM 247 O PRO A 21 1.098 -0.998 0.189 1.00 0.00 O ATOM 248 CB PRO A 21 1.637 -0.437 -3.013 1.00 0.00 C ATOM 249 CG PRO A 21 1.328 0.863 -3.661 1.00 0.00 C ATOM 250 CD PRO A 21 0.586 1.680 -2.632 1.00 0.00 C ATOM 0 HA PRO A 21 -0.362 -1.270 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.564 -0.387 -2.442 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.759 -1.231 -3.750 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.241 1.368 -3.975 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.721 0.718 -4.555 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.256 2.346 -2.089 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.180 2.304 -3.092 1.00 0.00 H new ATOM 258 N PRO A 22 0.965 -2.865 -1.067 1.00 0.00 N ATOM 259 CA PRO A 22 1.358 -3.775 0.009 1.00 0.00 C ATOM 260 C PRO A 22 2.805 -3.586 0.432 1.00 0.00 C ATOM 261 O PRO A 22 3.695 -3.375 -0.392 1.00 0.00 O ATOM 262 CB PRO A 22 1.163 -5.161 -0.600 1.00 0.00 C ATOM 263 CG PRO A 22 1.310 -4.938 -2.059 1.00 0.00 C ATOM 264 CD PRO A 22 0.706 -3.588 -2.317 1.00 0.00 C ATOM 0 HA PRO A 22 0.772 -3.605 0.912 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.905 -5.868 -0.228 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.182 -5.570 -0.356 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.358 -4.963 -2.357 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.798 -5.713 -2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.170 -3.095 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.361 -3.657 -2.529 1.00 0.00 H new ATOM 272 N GLY A 23 3.016 -3.659 1.731 1.00 0.00 N ATOM 273 CA GLY A 23 4.351 -3.490 2.292 1.00 0.00 C ATOM 274 C GLY A 23 4.954 -2.136 1.961 1.00 0.00 C ATOM 275 O GLY A 23 6.152 -1.918 2.143 1.00 0.00 O ATOM 0 H GLY A 23 2.285 -3.834 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.304 -3.608 3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.003 -4.277 1.913 1.00 0.00 H new ATOM 279 N CYS A 24 4.114 -1.216 1.490 1.00 0.00 N ATOM 280 CA CYS A 24 4.585 0.121 1.161 1.00 0.00 C ATOM 281 C CYS A 24 4.624 1.000 2.406 1.00 0.00 C ATOM 282 O CYS A 24 5.563 1.771 2.596 1.00 0.00 O ATOM 283 CB CYS A 24 3.766 0.770 0.042 1.00 0.00 C ATOM 284 SG CYS A 24 4.770 1.146 -1.436 1.00 0.00 S ATOM 0 H CYS A 24 3.119 -1.371 1.331 1.00 0.00 H new ATOM 0 HA CYS A 24 5.602 0.021 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.949 0.105 -0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.315 1.690 0.414 1.00 0.00 H new ATOM 289 N CYS A 25 3.607 0.884 3.256 1.00 0.00 N ATOM 290 CA CYS A 25 3.549 1.670 4.471 1.00 0.00 C ATOM 291 C CYS A 25 4.245 0.957 5.612 1.00 0.00 C ATOM 292 O CYS A 25 4.244 -0.272 5.686 1.00 0.00 O ATOM 293 CB CYS A 25 2.105 1.944 4.851 1.00 0.00 C ATOM 294 SG CYS A 25 1.142 0.468 5.322 1.00 0.00 S ATOM 0 H CYS A 25 2.817 0.253 3.121 1.00 0.00 H new ATOM 0 HA CYS A 25 4.061 2.614 4.284 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.091 2.650 5.682 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.609 2.431 4.011 1.00 0.00 H new ATOM 299 N GLY A 26 4.849 1.734 6.496 1.00 0.00 N ATOM 300 CA GLY A 26 5.557 1.154 7.621 1.00 0.00 C ATOM 301 C GLY A 26 6.773 0.376 7.194 1.00 0.00 C ATOM 302 O GLY A 26 6.878 -0.825 7.442 1.00 0.00 O ATOM 0 H GLY A 26 4.863 2.753 6.457 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.858 1.947 8.305 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.883 0.497 8.171 1.00 0.00 H new ATOM 306 N GLN A 27 7.704 1.073 6.563 1.00 0.00 N ATOM 307 CA GLN A 27 8.937 0.454 6.111 1.00 0.00 C ATOM 308 C GLN A 27 10.139 1.220 6.629 1.00 0.00 C ATOM 309 O GLN A 27 10.598 2.188 6.023 1.00 0.00 O ATOM 310 CB GLN A 27 8.999 0.371 4.598 1.00 0.00 C ATOM 311 CG GLN A 27 10.190 -0.430 4.102 1.00 0.00 C ATOM 312 CD GLN A 27 10.993 0.306 3.048 1.00 0.00 C ATOM 313 OE1 GLN A 27 10.934 -0.023 1.863 1.00 0.00 O ATOM 314 NE2 GLN A 27 11.751 1.309 3.475 1.00 0.00 N ATOM 0 H GLN A 27 7.628 2.068 6.353 1.00 0.00 H new ATOM 0 HA GLN A 27 8.955 -0.560 6.510 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.081 -0.083 4.225 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.047 1.379 4.185 1.00 0.00 H new ATOM 0 HG2 GLN A 27 10.838 -0.669 4.945 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.840 -1.377 3.691 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.770 1.548 4.466 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.314 1.841 2.812 1.00 0.00 H new ATOM 323 N VAL A 28 10.640 0.758 7.754 1.00 0.00 N ATOM 324 CA VAL A 28 11.800 1.352 8.399 1.00 0.00 C ATOM 325 C VAL A 28 11.682 2.875 8.472 1.00 0.00 C ATOM 326 O VAL A 28 12.112 3.588 7.565 1.00 0.00 O ATOM 327 CB VAL A 28 13.077 0.962 7.643 1.00 0.00 C ATOM 328 CG1 VAL A 28 14.302 1.706 8.170 1.00 0.00 C ATOM 329 CG2 VAL A 28 13.292 -0.542 7.714 1.00 0.00 C ATOM 0 H VAL A 28 10.255 -0.044 8.253 1.00 0.00 H new ATOM 0 HA VAL A 28 11.849 0.970 9.419 1.00 0.00 H new ATOM 0 HB VAL A 28 12.946 1.254 6.601 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.184 1.400 7.607 1.00 0.00 H new ATOM 0 HG12 VAL A 28 14.153 2.780 8.055 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.445 1.470 9.225 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.201 -0.805 7.174 1.00 0.00 H new ATOM 0 HG22 VAL A 28 13.388 -0.847 8.756 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.441 -1.053 7.263 1.00 0.00 H new ATOM 339 N ASN A 29 11.106 3.360 9.564 1.00 0.00 N ATOM 340 CA ASN A 29 10.936 4.788 9.775 1.00 0.00 C ATOM 341 C ASN A 29 11.300 5.167 11.208 1.00 0.00 C ATOM 342 O ASN A 29 10.541 4.901 12.140 1.00 0.00 O ATOM 343 CB ASN A 29 9.497 5.211 9.472 1.00 0.00 C ATOM 344 CG ASN A 29 9.414 6.598 8.863 1.00 0.00 C ATOM 345 OD1 ASN A 29 10.081 7.564 9.486 1.00 0.00 O flip ATOM 346 ND2 ASN A 29 8.754 6.802 7.844 1.00 0.00 N flip ATOM 0 H ASN A 29 10.747 2.779 10.321 1.00 0.00 H new ATOM 0 HA ASN A 29 11.606 5.312 9.093 1.00 0.00 H new ATOM 0 HB2 ASN A 29 9.046 4.491 8.789 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.913 5.186 10.392 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.256 6.032 7.396 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.705 7.741 7.448 1.00 0.00 H new ATOM 353 N LEU A 30 12.464 5.786 11.378 1.00 0.00 N ATOM 354 CA LEU A 30 12.923 6.196 12.699 1.00 0.00 C ATOM 355 C LEU A 30 13.632 7.546 12.639 1.00 0.00 C ATOM 356 O LEU A 30 13.059 8.576 12.998 1.00 0.00 O ATOM 357 CB LEU A 30 13.864 5.139 13.283 1.00 0.00 C ATOM 358 CG LEU A 30 13.186 3.843 13.734 1.00 0.00 C ATOM 359 CD1 LEU A 30 14.116 2.654 13.535 1.00 0.00 C ATOM 360 CD2 LEU A 30 12.756 3.951 15.190 1.00 0.00 C ATOM 0 H LEU A 30 13.105 6.014 10.618 1.00 0.00 H new ATOM 0 HA LEU A 30 12.050 6.296 13.344 1.00 0.00 H new ATOM 0 HB2 LEU A 30 14.619 4.895 12.536 1.00 0.00 H new ATOM 0 HB3 LEU A 30 14.388 5.572 14.135 1.00 0.00 H new ATOM 0 HG LEU A 30 12.298 3.685 13.122 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.616 1.742 13.861 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.376 2.568 12.480 1.00 0.00 H new ATOM 0 HD13 LEU A 30 15.023 2.800 14.121 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.275 3.022 15.497 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.630 4.131 15.815 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.054 4.777 15.302 1.00 0.00 H new ATOM 372 N ASN A 31 14.881 7.533 12.186 1.00 0.00 N ATOM 373 CA ASN A 31 15.670 8.756 12.080 1.00 0.00 C ATOM 374 C ASN A 31 16.626 8.686 10.894 1.00 0.00 C ATOM 375 O ASN A 31 17.522 9.551 10.806 1.00 0.00 O ATOM 376 CB ASN A 31 16.458 8.987 13.371 1.00 0.00 C ATOM 377 CG ASN A 31 16.539 10.454 13.745 1.00 0.00 C ATOM 378 OD1 ASN A 31 15.613 11.225 13.491 1.00 0.00 O ATOM 379 ND2 ASN A 31 17.651 10.848 14.353 1.00 0.00 N ATOM 380 OXT ASN A 31 16.469 7.768 10.061 1.00 0.00 O ATOM 0 H ASN A 31 15.369 6.689 11.886 1.00 0.00 H new ATOM 0 HA ASN A 31 14.986 9.590 11.922 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.988 8.433 14.184 1.00 0.00 H new ATOM 0 HB3 ASN A 31 17.466 8.589 13.254 1.00 0.00 H new ATOM 0 HD21 ASN A 31 17.763 11.823 14.629 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.394 10.175 14.544 1.00 0.00 H new TER 387 ASN A 31