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 Set 1.1: A 13 SER OG : rot 175:sc= 0.765 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.431 K(o=1.2,f=-4.5!) USER MOD Set 2.1: A 5 THR OG1 : rot 37:sc= 1.19 USER MOD Set 2.2: A 17 TYR OH : rot -2:sc= -1.56! USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 0.0519 USER MOD Single : A 3 GLN : amide:sc= 1.02 K(o=1,f=-0.33) 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 29 ASN : amide:sc= -0.141 X(o=-0.14,f=-0.02) USER MOD Single : A 31 ASN :FLIP amide:sc= 0.0663 F(o=-0.96,f=0.066) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.259 15.004 11.510 1.00 0.00 N ATOM 2 CA GLY A 1 -2.695 15.059 11.124 1.00 0.00 C ATOM 3 C GLY A 1 -3.248 13.698 10.750 1.00 0.00 C ATOM 4 O GLY A 1 -3.229 12.770 11.559 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.929 15.959 11.756 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.144 14.375 12.330 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.699 14.639 10.713 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.275 15.468 11.951 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.816 15.741 10.282 1.00 0.00 H new ATOM 10 N SER A 2 -3.741 13.578 9.522 1.00 0.00 N ATOM 11 CA SER A 2 -4.301 12.319 9.044 1.00 0.00 C ATOM 12 C SER A 2 -3.862 12.036 7.611 1.00 0.00 C ATOM 13 O SER A 2 -4.466 12.526 6.656 1.00 0.00 O ATOM 14 CB SER A 2 -5.826 12.350 9.122 1.00 0.00 C ATOM 15 OG SER A 2 -6.336 13.595 8.675 1.00 0.00 O ATOM 0 H SER A 2 -3.764 14.336 8.840 1.00 0.00 H new ATOM 0 HA SER A 2 -3.927 11.521 9.685 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.240 11.545 8.515 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.144 12.171 10.149 1.00 0.00 H new ATOM 0 HG SER A 2 -5.961 13.805 7.794 1.00 0.00 H new ATOM 21 N GLN A 3 -2.803 11.247 7.468 1.00 0.00 N ATOM 22 CA GLN A 3 -2.273 10.899 6.161 1.00 0.00 C ATOM 23 C GLN A 3 -3.335 10.237 5.284 1.00 0.00 C ATOM 24 O GLN A 3 -4.289 9.642 5.785 1.00 0.00 O ATOM 25 CB GLN A 3 -1.052 9.984 6.323 1.00 0.00 C ATOM 26 CG GLN A 3 -1.378 8.515 6.583 1.00 0.00 C ATOM 27 CD GLN A 3 -0.459 7.577 5.826 1.00 0.00 C ATOM 28 OE1 GLN A 3 0.738 7.503 6.105 1.00 0.00 O ATOM 29 NE2 GLN A 3 -1.015 6.855 4.862 1.00 0.00 N ATOM 0 H GLN A 3 -2.293 10.835 8.250 1.00 0.00 H new ATOM 0 HA GLN A 3 -1.966 11.817 5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -0.444 10.052 5.421 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.444 10.357 7.147 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.300 8.312 7.651 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.411 8.318 6.295 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -2.011 6.948 4.665 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -0.446 6.206 4.318 1.00 0.00 H new ATOM 38 N ILE A 4 -3.156 10.347 3.973 1.00 0.00 N ATOM 39 CA ILE A 4 -4.093 9.762 3.017 1.00 0.00 C ATOM 40 C ILE A 4 -4.131 8.248 3.154 1.00 0.00 C ATOM 41 O ILE A 4 -3.140 7.628 3.541 1.00 0.00 O ATOM 42 CB ILE A 4 -3.742 10.122 1.557 1.00 0.00 C ATOM 43 CG1 ILE A 4 -2.356 9.586 1.170 1.00 0.00 C ATOM 44 CG2 ILE A 4 -3.820 11.627 1.341 1.00 0.00 C ATOM 45 CD1 ILE A 4 -2.362 8.127 0.775 1.00 0.00 C ATOM 0 H ILE A 4 -2.370 10.836 3.546 1.00 0.00 H new ATOM 0 HA ILE A 4 -5.072 10.182 3.250 1.00 0.00 H new ATOM 0 HB ILE A 4 -4.476 9.644 0.908 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.965 10.177 0.342 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -1.675 9.724 2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.569 11.860 0.306 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.831 11.974 1.556 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -3.116 12.127 2.006 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -1.350 7.816 0.514 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -2.723 7.526 1.610 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.018 7.985 -0.084 1.00 0.00 H new ATOM 57 N THR A 5 -5.274 7.652 2.840 1.00 0.00 N ATOM 58 CA THR A 5 -5.415 6.210 2.940 1.00 0.00 C ATOM 59 C THR A 5 -5.281 5.538 1.578 1.00 0.00 C ATOM 60 O THR A 5 -5.035 6.190 0.563 1.00 0.00 O ATOM 61 CB THR A 5 -6.755 5.835 3.593 1.00 0.00 C ATOM 62 OG1 THR A 5 -6.707 4.515 4.105 1.00 0.00 O ATOM 63 CG2 THR A 5 -7.948 5.912 2.658 1.00 0.00 C ATOM 0 H THR A 5 -6.108 8.142 2.517 1.00 0.00 H new ATOM 0 HA THR A 5 -4.606 5.847 3.573 1.00 0.00 H new ATOM 0 HB THR A 5 -6.894 6.574 4.382 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.817 4.340 4.476 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.852 5.632 3.198 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.050 6.930 2.282 1.00 0.00 H new ATOM 0 HG23 THR A 5 -7.799 5.229 1.821 1.00 0.00 H new ATOM 71 N GLY A 6 -5.461 4.229 1.582 1.00 0.00 N ATOM 72 CA GLY A 6 -5.384 3.436 0.375 1.00 0.00 C ATOM 73 C GLY A 6 -3.995 3.247 -0.201 1.00 0.00 C ATOM 74 O GLY A 6 -3.833 2.532 -1.190 1.00 0.00 O ATOM 0 H GLY A 6 -5.664 3.689 2.423 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -5.809 2.453 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.012 3.902 -0.384 1.00 0.00 H new ATOM 78 N THR A 7 -2.990 3.852 0.407 1.00 0.00 N ATOM 79 CA THR A 7 -1.618 3.685 -0.087 1.00 0.00 C ATOM 80 C THR A 7 -0.607 3.502 1.030 1.00 0.00 C ATOM 81 O THR A 7 -0.532 4.280 1.980 1.00 0.00 O ATOM 82 CB THR A 7 -1.151 4.836 -0.954 1.00 0.00 C ATOM 83 OG1 THR A 7 -2.244 5.531 -1.530 1.00 0.00 O ATOM 84 CG2 THR A 7 -0.223 4.390 -2.070 1.00 0.00 C ATOM 0 H THR A 7 -3.084 4.452 1.226 1.00 0.00 H new ATOM 0 HA THR A 7 -1.666 2.778 -0.690 1.00 0.00 H new ATOM 0 HB THR A 7 -0.601 5.498 -0.285 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.909 6.268 -2.082 1.00 0.00 H new ATOM 0 HG21 THR A 7 0.080 5.256 -2.659 1.00 0.00 H new ATOM 0 HG22 THR A 7 0.660 3.916 -1.641 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.742 3.678 -2.712 1.00 0.00 H new ATOM 92 N CYS A 8 0.187 2.471 0.851 1.00 0.00 N ATOM 93 CA CYS A 8 1.262 2.097 1.745 1.00 0.00 C ATOM 94 C CYS A 8 2.511 2.912 1.456 1.00 0.00 C ATOM 95 O CYS A 8 2.617 3.487 0.375 1.00 0.00 O ATOM 96 CB CYS A 8 1.544 0.612 1.633 1.00 0.00 C ATOM 97 SG CYS A 8 0.346 -0.447 2.502 1.00 0.00 S ATOM 0 H CYS A 8 0.100 1.846 0.050 1.00 0.00 H new ATOM 0 HA CYS A 8 0.954 2.312 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.558 0.335 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.540 0.413 2.028 1.00 0.00 H new ATOM 102 N PRO A 9 3.484 2.971 2.403 1.00 0.00 N ATOM 103 CA PRO A 9 4.739 3.695 2.232 1.00 0.00 C ATOM 104 C PRO A 9 5.142 3.827 0.772 1.00 0.00 C ATOM 105 O PRO A 9 4.554 3.202 -0.109 1.00 0.00 O ATOM 106 CB PRO A 9 5.748 2.847 3.020 1.00 0.00 C ATOM 107 CG PRO A 9 4.937 1.939 3.905 1.00 0.00 C ATOM 108 CD PRO A 9 3.477 2.288 3.699 1.00 0.00 C ATOM 0 HA PRO A 9 4.673 4.724 2.585 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.381 2.269 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.408 3.480 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.121 0.894 3.654 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.219 2.070 4.950 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.847 1.398 3.684 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.100 2.932 4.493 1.00 0.00 H new ATOM 116 N SER A 10 6.158 4.622 0.505 1.00 0.00 N ATOM 117 CA SER A 10 6.604 4.802 -0.860 1.00 0.00 C ATOM 118 C SER A 10 6.886 3.461 -1.511 1.00 0.00 C ATOM 119 O SER A 10 7.726 2.697 -1.038 1.00 0.00 O ATOM 120 CB SER A 10 7.875 5.641 -0.891 1.00 0.00 C ATOM 121 OG SER A 10 7.671 6.927 -0.325 1.00 0.00 O ATOM 0 H SER A 10 6.684 5.147 1.204 1.00 0.00 H new ATOM 0 HA SER A 10 5.812 5.311 -1.409 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.665 5.125 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.216 5.747 -1.921 1.00 0.00 H new ATOM 0 HG SER A 10 8.507 7.436 -0.360 1.00 0.00 H new ATOM 127 N GLY A 11 6.252 3.221 -2.648 1.00 0.00 N ATOM 128 CA GLY A 11 6.556 2.010 -3.377 1.00 0.00 C ATOM 129 C GLY A 11 6.044 0.747 -2.726 1.00 0.00 C ATOM 130 O GLY A 11 6.431 -0.344 -3.144 1.00 0.00 O ATOM 0 H GLY A 11 5.549 3.827 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.132 2.086 -4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.637 1.932 -3.494 1.00 0.00 H new ATOM 134 N CYS A 12 5.193 0.847 -1.709 1.00 0.00 N ATOM 135 CA CYS A 12 4.693 -0.356 -1.065 1.00 0.00 C ATOM 136 C CYS A 12 3.661 -1.061 -1.931 1.00 0.00 C ATOM 137 O CYS A 12 3.036 -0.445 -2.794 1.00 0.00 O ATOM 138 CB CYS A 12 4.083 -0.028 0.285 1.00 0.00 C ATOM 139 SG CYS A 12 3.811 -1.489 1.344 1.00 0.00 S ATOM 0 H CYS A 12 4.845 1.725 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 12 5.542 -1.025 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.735 0.672 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.131 0.479 0.130 1.00 0.00 H new ATOM 144 N SER A 13 3.454 -2.343 -1.665 1.00 0.00 N ATOM 145 CA SER A 13 2.461 -3.121 -2.384 1.00 0.00 C ATOM 146 C SER A 13 1.043 -2.700 -1.970 1.00 0.00 C ATOM 147 O SER A 13 0.667 -2.805 -0.805 1.00 0.00 O ATOM 148 CB SER A 13 2.689 -4.606 -2.141 1.00 0.00 C ATOM 149 OG SER A 13 3.927 -5.028 -2.689 1.00 0.00 O ATOM 0 H SER A 13 3.964 -2.866 -0.953 1.00 0.00 H new ATOM 0 HA SER A 13 2.564 -2.929 -3.452 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.673 -4.809 -1.070 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.876 -5.180 -2.586 1.00 0.00 H new ATOM 0 HG SER A 13 4.089 -5.964 -2.448 1.00 0.00 H new ATOM 155 N GLY A 14 0.277 -2.209 -2.930 1.00 0.00 N ATOM 156 CA GLY A 14 -1.084 -1.757 -2.651 1.00 0.00 C ATOM 157 C GLY A 14 -1.895 -2.740 -1.837 1.00 0.00 C ATOM 158 O GLY A 14 -2.588 -2.356 -0.895 1.00 0.00 O ATOM 0 H GLY A 14 0.567 -2.112 -3.903 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.040 -0.807 -2.119 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.596 -1.570 -3.595 1.00 0.00 H new ATOM 162 N ASP A 15 -1.847 -3.996 -2.230 1.00 0.00 N ATOM 163 CA ASP A 15 -2.626 -5.039 -1.562 1.00 0.00 C ATOM 164 C ASP A 15 -2.109 -5.282 -0.152 1.00 0.00 C ATOM 165 O ASP A 15 -2.752 -5.966 0.643 1.00 0.00 O ATOM 166 CB ASP A 15 -2.577 -6.349 -2.352 1.00 0.00 C ATOM 167 CG ASP A 15 -3.843 -7.166 -2.197 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.916 -6.686 -2.622 1.00 0.00 O ATOM 169 OD2 ASP A 15 -3.765 -8.285 -1.649 1.00 0.00 O ATOM 0 H ASP A 15 -1.278 -4.328 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.658 -4.693 -1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.418 -6.128 -3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.724 -6.940 -2.018 1.00 0.00 H new ATOM 174 N CYS A 16 -0.976 -4.676 0.171 1.00 0.00 N ATOM 175 CA CYS A 16 -0.424 -4.795 1.513 1.00 0.00 C ATOM 176 C CYS A 16 -1.109 -3.780 2.421 1.00 0.00 C ATOM 177 O CYS A 16 -0.854 -3.733 3.625 1.00 0.00 O ATOM 178 CB CYS A 16 1.096 -4.570 1.530 1.00 0.00 C ATOM 179 SG CYS A 16 2.078 -5.921 0.790 1.00 0.00 S ATOM 0 H CYS A 16 -0.426 -4.103 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.606 -5.809 1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.318 -3.645 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.417 -4.430 2.562 1.00 0.00 H new ATOM 184 N TYR A 17 -2.014 -2.985 1.835 1.00 0.00 N ATOM 185 CA TYR A 17 -2.776 -1.997 2.563 1.00 0.00 C ATOM 186 C TYR A 17 -3.958 -2.668 3.269 1.00 0.00 C ATOM 187 O TYR A 17 -4.513 -3.625 2.729 1.00 0.00 O ATOM 188 CB TYR A 17 -3.280 -0.951 1.574 1.00 0.00 C ATOM 189 CG TYR A 17 -3.596 0.358 2.229 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.583 1.258 2.490 1.00 0.00 C ATOM 191 CD2 TYR A 17 -4.882 0.671 2.635 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.831 2.440 3.146 1.00 0.00 C ATOM 193 CE2 TYR A 17 -5.145 1.860 3.279 1.00 0.00 C ATOM 194 CZ TYR A 17 -4.111 2.739 3.540 1.00 0.00 C ATOM 195 OH TYR A 17 -4.363 3.914 4.204 1.00 0.00 O ATOM 0 H TYR A 17 -2.229 -3.020 0.839 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.149 -1.521 3.317 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.527 -0.794 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.173 -1.328 1.076 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.576 1.029 2.173 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.687 -0.024 2.445 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.024 3.129 3.350 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.154 2.104 3.578 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.523 4.399 4.341 1.00 0.00 H new ATOM 205 N PRO A 18 -4.402 -2.202 4.457 1.00 0.00 N ATOM 206 CA PRO A 18 -3.843 -1.080 5.211 1.00 0.00 C ATOM 207 C PRO A 18 -2.769 -1.524 6.188 1.00 0.00 C ATOM 208 O PRO A 18 -2.377 -0.764 7.074 1.00 0.00 O ATOM 209 CB PRO A 18 -5.038 -0.573 6.027 1.00 0.00 C ATOM 210 CG PRO A 18 -6.076 -1.652 5.983 1.00 0.00 C ATOM 211 CD PRO A 18 -5.520 -2.793 5.179 1.00 0.00 C ATOM 0 HA PRO A 18 -3.386 -0.347 4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.743 -0.361 7.055 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.427 0.356 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.327 -1.982 6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -6.995 -1.279 5.532 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.193 -3.612 5.820 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.265 -3.201 4.496 1.00 0.00 H new ATOM 219 N GLU A 19 -2.298 -2.755 6.041 1.00 0.00 N ATOM 220 CA GLU A 19 -1.280 -3.277 6.933 1.00 0.00 C ATOM 221 C GLU A 19 0.007 -2.471 6.780 1.00 0.00 C ATOM 222 O GLU A 19 0.611 -2.045 7.764 1.00 0.00 O ATOM 223 CB GLU A 19 -1.066 -4.774 6.664 1.00 0.00 C ATOM 224 CG GLU A 19 -0.163 -5.451 7.680 1.00 0.00 C ATOM 225 CD GLU A 19 -0.396 -6.946 7.788 1.00 0.00 C ATOM 226 OE1 GLU A 19 -0.349 -7.634 6.746 1.00 0.00 O ATOM 227 OE2 GLU A 19 -0.618 -7.432 8.919 1.00 0.00 O ATOM 0 H GLU A 19 -2.604 -3.405 5.317 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.607 -3.176 7.968 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.034 -5.276 6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.637 -4.898 5.670 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.877 -5.271 7.408 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.321 -4.994 8.657 1.00 0.00 H new ATOM 234 N CYS A 20 0.401 -2.247 5.533 1.00 0.00 N ATOM 235 CA CYS A 20 1.593 -1.472 5.206 1.00 0.00 C ATOM 236 C CYS A 20 2.805 -1.812 6.067 1.00 0.00 C ATOM 237 O CYS A 20 3.541 -0.922 6.495 1.00 0.00 O ATOM 238 CB CYS A 20 1.278 0.012 5.341 1.00 0.00 C ATOM 239 SG CYS A 20 -0.035 0.572 4.218 1.00 0.00 S ATOM 0 H CYS A 20 -0.098 -2.599 4.716 1.00 0.00 H new ATOM 0 HA CYS A 20 1.861 -1.729 4.181 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.981 0.221 6.369 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.183 0.588 5.147 1.00 0.00 H new ATOM 244 N PRO A 21 3.065 -3.099 6.287 1.00 0.00 N ATOM 245 CA PRO A 21 4.225 -3.530 7.048 1.00 0.00 C ATOM 246 C PRO A 21 5.472 -3.380 6.182 1.00 0.00 C ATOM 247 O PRO A 21 5.376 -3.428 4.955 1.00 0.00 O ATOM 248 CB PRO A 21 3.926 -5.003 7.338 1.00 0.00 C ATOM 249 CG PRO A 21 3.097 -5.432 6.181 1.00 0.00 C ATOM 250 CD PRO A 21 2.286 -4.231 5.773 1.00 0.00 C ATOM 0 HA PRO A 21 4.403 -2.958 7.958 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.842 -5.590 7.413 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.391 -5.125 8.280 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.725 -5.775 5.359 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.448 -6.264 6.455 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.166 -4.177 4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 21 1.285 -4.258 6.204 1.00 0.00 H new ATOM 258 N PRO A 22 6.653 -3.175 6.776 1.00 0.00 N ATOM 259 CA PRO A 22 7.868 -3.000 5.986 1.00 0.00 C ATOM 260 C PRO A 22 8.130 -4.174 5.052 1.00 0.00 C ATOM 261 O PRO A 22 8.391 -4.003 3.861 1.00 0.00 O ATOM 262 CB PRO A 22 8.995 -2.878 7.017 1.00 0.00 C ATOM 263 CG PRO A 22 8.387 -3.071 8.372 1.00 0.00 C ATOM 264 CD PRO A 22 6.890 -3.075 8.227 1.00 0.00 C ATOM 0 HA PRO A 22 7.787 -2.126 5.339 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.766 -3.626 6.833 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.475 -1.902 6.947 1.00 0.00 H new ATOM 0 HG2 PRO A 22 8.728 -4.009 8.810 1.00 0.00 H new ATOM 0 HG3 PRO A 22 8.700 -2.273 9.045 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.443 -3.914 8.760 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.450 -2.166 8.638 1.00 0.00 H new ATOM 272 N GLY A 23 8.073 -5.355 5.622 1.00 0.00 N ATOM 273 CA GLY A 23 8.318 -6.583 4.885 1.00 0.00 C ATOM 274 C GLY A 23 7.434 -6.740 3.659 1.00 0.00 C ATOM 275 O GLY A 23 7.913 -7.090 2.582 1.00 0.00 O ATOM 0 H GLY A 23 7.856 -5.497 6.609 1.00 0.00 H new ATOM 0 HA2 GLY A 23 9.363 -6.610 4.576 1.00 0.00 H new ATOM 0 HA3 GLY A 23 8.160 -7.433 5.548 1.00 0.00 H new ATOM 279 N CYS A 24 6.144 -6.485 3.823 1.00 0.00 N ATOM 280 CA CYS A 24 5.190 -6.601 2.730 1.00 0.00 C ATOM 281 C CYS A 24 5.465 -5.550 1.657 1.00 0.00 C ATOM 282 O CYS A 24 5.130 -5.738 0.489 1.00 0.00 O ATOM 283 CB CYS A 24 3.780 -6.454 3.288 1.00 0.00 C ATOM 284 SG CYS A 24 2.444 -7.220 2.307 1.00 0.00 S ATOM 0 H CYS A 24 5.732 -6.194 4.710 1.00 0.00 H new ATOM 0 HA CYS A 24 5.292 -7.580 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.761 -6.885 4.289 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.562 -5.391 3.394 1.00 0.00 H new ATOM 289 N CYS A 25 6.076 -4.442 2.065 1.00 0.00 N ATOM 290 CA CYS A 25 6.397 -3.362 1.145 1.00 0.00 C ATOM 291 C CYS A 25 7.582 -3.734 0.265 1.00 0.00 C ATOM 292 O CYS A 25 7.568 -3.512 -0.945 1.00 0.00 O ATOM 293 CB CYS A 25 6.716 -2.099 1.939 1.00 0.00 C ATOM 294 SG CYS A 25 5.269 -1.355 2.747 1.00 0.00 S ATOM 0 H CYS A 25 6.358 -4.271 3.030 1.00 0.00 H new ATOM 0 HA CYS A 25 5.537 -3.184 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.462 -2.337 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.165 -1.364 1.270 1.00 0.00 H new ATOM 299 N GLY A 26 8.605 -4.295 0.885 1.00 0.00 N ATOM 300 CA GLY A 26 9.791 -4.692 0.152 1.00 0.00 C ATOM 301 C GLY A 26 9.685 -6.092 -0.421 1.00 0.00 C ATOM 302 O GLY A 26 9.992 -6.314 -1.591 1.00 0.00 O ATOM 0 H GLY A 26 8.638 -4.484 1.887 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.966 -3.985 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.656 -4.639 0.813 1.00 0.00 H new ATOM 306 N GLN A 27 9.235 -7.034 0.405 1.00 0.00 N ATOM 307 CA GLN A 27 9.075 -8.433 -0.012 1.00 0.00 C ATOM 308 C GLN A 27 10.266 -8.922 -0.838 1.00 0.00 C ATOM 309 O GLN A 27 10.162 -9.125 -2.047 1.00 0.00 O ATOM 310 CB GLN A 27 7.770 -8.601 -0.792 1.00 0.00 C ATOM 311 CG GLN A 27 7.685 -7.762 -2.059 1.00 0.00 C ATOM 312 CD GLN A 27 6.324 -7.843 -2.728 1.00 0.00 C ATOM 313 OE1 GLN A 27 5.631 -6.835 -2.870 1.00 0.00 O ATOM 314 NE2 GLN A 27 5.935 -9.043 -3.144 1.00 0.00 N ATOM 0 H GLN A 27 8.972 -6.856 1.374 1.00 0.00 H new ATOM 0 HA GLN A 27 9.035 -9.047 0.887 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.652 -9.652 -1.057 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.935 -8.341 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.904 -6.722 -1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.450 -8.094 -2.761 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.541 -9.852 -3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.030 -9.156 -3.601 1.00 0.00 H new ATOM 323 N VAL A 28 11.395 -9.123 -0.163 1.00 0.00 N ATOM 324 CA VAL A 28 12.614 -9.602 -0.811 1.00 0.00 C ATOM 325 C VAL A 28 13.510 -10.315 0.193 1.00 0.00 C ATOM 326 O VAL A 28 13.939 -9.726 1.186 1.00 0.00 O ATOM 327 CB VAL A 28 13.423 -8.462 -1.460 1.00 0.00 C ATOM 328 CG1 VAL A 28 14.511 -9.023 -2.365 1.00 0.00 C ATOM 329 CG2 VAL A 28 12.512 -7.525 -2.233 1.00 0.00 C ATOM 0 H VAL A 28 11.491 -8.960 0.839 1.00 0.00 H new ATOM 0 HA VAL A 28 12.294 -10.290 -1.593 1.00 0.00 H new ATOM 0 HB VAL A 28 13.901 -7.890 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.070 -8.202 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.187 -9.645 -1.779 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.056 -9.624 -3.152 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.106 -6.729 -2.682 1.00 0.00 H new ATOM 0 HG22 VAL A 28 11.999 -8.081 -3.017 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.777 -7.091 -1.555 1.00 0.00 H new ATOM 339 N ASN A 29 13.793 -11.581 -0.074 1.00 0.00 N ATOM 340 CA ASN A 29 14.640 -12.376 0.799 1.00 0.00 C ATOM 341 C ASN A 29 15.699 -13.128 -0.003 1.00 0.00 C ATOM 342 O ASN A 29 15.419 -14.166 -0.601 1.00 0.00 O ATOM 343 CB ASN A 29 13.795 -13.361 1.611 1.00 0.00 C ATOM 344 CG ASN A 29 13.883 -13.105 3.103 1.00 0.00 C ATOM 345 OD1 ASN A 29 12.865 -13.003 3.788 1.00 0.00 O ATOM 346 ND2 ASN A 29 15.104 -12.999 3.614 1.00 0.00 N ATOM 0 H ASN A 29 13.446 -12.081 -0.893 1.00 0.00 H new ATOM 0 HA ASN A 29 15.148 -11.698 1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.755 -13.290 1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 29 14.124 -14.378 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.226 -12.826 4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 29 15.920 -13.090 3.009 1.00 0.00 H new ATOM 353 N LEU A 30 16.920 -12.598 -0.005 1.00 0.00 N ATOM 354 CA LEU A 30 18.025 -13.221 -0.727 1.00 0.00 C ATOM 355 C LEU A 30 18.792 -14.178 0.180 1.00 0.00 C ATOM 356 O LEU A 30 18.791 -15.390 -0.034 1.00 0.00 O ATOM 357 CB LEU A 30 18.979 -12.152 -1.274 1.00 0.00 C ATOM 358 CG LEU A 30 19.737 -12.530 -2.554 1.00 0.00 C ATOM 359 CD1 LEU A 30 20.520 -11.335 -3.078 1.00 0.00 C ATOM 360 CD2 LEU A 30 20.673 -13.709 -2.312 1.00 0.00 C ATOM 0 H LEU A 30 17.168 -11.739 0.485 1.00 0.00 H new ATOM 0 HA LEU A 30 17.607 -13.786 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 30 18.407 -11.245 -1.467 1.00 0.00 H new ATOM 0 HB3 LEU A 30 19.707 -11.911 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 30 19.004 -12.828 -3.303 1.00 0.00 H new ATOM 0 HD11 LEU A 30 21.052 -11.619 -3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 30 19.833 -10.519 -3.300 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.237 -11.011 -2.324 1.00 0.00 H new ATOM 0 HD21 LEU A 30 21.196 -13.954 -3.236 1.00 0.00 H new ATOM 0 HD22 LEU A 30 21.399 -13.445 -1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 30 20.094 -14.572 -1.983 1.00 0.00 H new ATOM 372 N ASN A 31 19.455 -13.619 1.187 1.00 0.00 N ATOM 373 CA ASN A 31 20.239 -14.412 2.125 1.00 0.00 C ATOM 374 C ASN A 31 19.440 -14.722 3.387 1.00 0.00 C ATOM 375 O ASN A 31 20.040 -15.229 4.357 1.00 0.00 O ATOM 376 CB ASN A 31 21.533 -13.675 2.489 1.00 0.00 C ATOM 377 CG ASN A 31 21.279 -12.303 3.087 1.00 0.00 C ATOM 378 OD1 ASN A 31 21.017 -11.320 2.234 1.00 0.00 O flip ATOM 379 ND2 ASN A 31 21.325 -12.128 4.306 1.00 0.00 N flip ATOM 380 OXT ASN A 31 18.219 -14.456 3.394 1.00 0.00 O ATOM 0 H ASN A 31 19.464 -12.616 1.374 1.00 0.00 H new ATOM 0 HA ASN A 31 20.489 -15.356 1.641 1.00 0.00 H new ATOM 0 HB2 ASN A 31 22.101 -14.276 3.199 1.00 0.00 H new ATOM 0 HB3 ASN A 31 22.149 -13.569 1.596 1.00 0.00 H new ATOM 0 HD21 ASN A 31 21.530 -12.911 4.926 1.00 0.00 H new ATOM 0 HD22 ASN A 31 21.158 -11.200 4.695 1.00 0.00 H new TER 387 ASN A 31