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+ -174:sc= 0 (180deg=-0.0258) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -1.07 K(o=-1.1,f=-6.4!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0927 USER MOD Single : A 7 THR OG1 : rot -16:sc= 0.741 USER MOD Single : A 10 SER OG : rot 170:sc= -1.94! USER MOD Single : A 13 SER OG : rot 180:sc=-0.00719 USER MOD Single : A 17 TYR OH : rot 106:sc= 0.689 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0.29) USER MOD Single : A 29 ASN : amide:sc= -0.247 K(o=-0.25,f=-2.1!) USER MOD Single : A 31 ASN : amide:sc= -0.237 K(o=-0.24,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.544 16.688 -14.061 1.00 0.00 N ATOM 2 CA GLY A 1 16.165 16.128 -14.140 1.00 0.00 C ATOM 3 C GLY A 1 15.504 15.967 -12.781 1.00 0.00 C ATOM 4 O GLY A 1 14.287 16.112 -12.659 1.00 0.00 O ATOM 0 H1 GLY A 1 17.901 16.868 -15.021 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.527 17.579 -13.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.168 16.008 -13.582 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.550 16.780 -14.761 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.202 15.158 -14.636 1.00 0.00 H new ATOM 10 N SER A 2 16.298 15.660 -11.756 1.00 0.00 N ATOM 11 CA SER A 2 15.768 15.477 -10.409 1.00 0.00 C ATOM 12 C SER A 2 14.872 14.244 -10.350 1.00 0.00 C ATOM 13 O SER A 2 13.863 14.165 -11.049 1.00 0.00 O ATOM 14 CB SER A 2 14.986 16.717 -9.965 1.00 0.00 C ATOM 15 OG SER A 2 15.700 17.446 -8.982 1.00 0.00 O ATOM 0 H SER A 2 17.307 15.533 -11.834 1.00 0.00 H new ATOM 0 HA SER A 2 16.608 15.332 -9.729 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.792 17.356 -10.826 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.017 16.416 -9.567 1.00 0.00 H new ATOM 0 HG SER A 2 15.180 18.233 -8.717 1.00 0.00 H new ATOM 21 N GLN A 3 15.250 13.281 -9.515 1.00 0.00 N ATOM 22 CA GLN A 3 14.479 12.053 -9.373 1.00 0.00 C ATOM 23 C GLN A 3 14.361 11.645 -7.909 1.00 0.00 C ATOM 24 O GLN A 3 15.344 11.253 -7.280 1.00 0.00 O ATOM 25 CB GLN A 3 15.124 10.924 -10.181 1.00 0.00 C ATOM 26 CG GLN A 3 14.139 9.859 -10.633 1.00 0.00 C ATOM 27 CD GLN A 3 14.012 8.722 -9.638 1.00 0.00 C ATOM 28 OE1 GLN A 3 14.195 8.911 -8.436 1.00 0.00 O ATOM 29 NE2 GLN A 3 13.697 7.532 -10.137 1.00 0.00 N ATOM 0 H GLN A 3 16.083 13.328 -8.928 1.00 0.00 H new ATOM 0 HA GLN A 3 13.476 12.239 -9.758 1.00 0.00 H new ATOM 0 HB2 GLN A 3 15.613 11.349 -11.057 1.00 0.00 H new ATOM 0 HB3 GLN A 3 15.901 10.455 -9.578 1.00 0.00 H new ATOM 0 HG2 GLN A 3 13.161 10.315 -10.785 1.00 0.00 H new ATOM 0 HG3 GLN A 3 14.457 9.460 -11.596 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.554 7.421 -11.141 1.00 0.00 H new ATOM 0 HE22 GLN A 3 13.598 6.729 -9.516 1.00 0.00 H new ATOM 38 N ILE A 4 13.147 11.733 -7.378 1.00 0.00 N ATOM 39 CA ILE A 4 12.875 11.370 -6.005 1.00 0.00 C ATOM 40 C ILE A 4 11.579 10.576 -5.939 1.00 0.00 C ATOM 41 O ILE A 4 11.496 9.538 -5.283 1.00 0.00 O ATOM 42 CB ILE A 4 12.743 12.602 -5.076 1.00 0.00 C ATOM 43 CG1 ILE A 4 12.600 13.917 -5.857 1.00 0.00 C ATOM 44 CG2 ILE A 4 13.927 12.681 -4.123 1.00 0.00 C ATOM 45 CD1 ILE A 4 13.863 14.358 -6.558 1.00 0.00 C ATOM 0 H ILE A 4 12.328 12.059 -7.892 1.00 0.00 H new ATOM 0 HA ILE A 4 13.722 10.777 -5.659 1.00 0.00 H new ATOM 0 HB ILE A 4 11.826 12.468 -4.502 1.00 0.00 H new ATOM 0 HG12 ILE A 4 11.807 13.804 -6.597 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.285 14.703 -5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 4 13.817 13.553 -3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 4 13.963 11.779 -3.512 1.00 0.00 H new ATOM 0 HG23 ILE A 4 14.850 12.768 -4.696 1.00 0.00 H new ATOM 0 HD11 ILE A 4 13.678 15.294 -7.086 1.00 0.00 H new ATOM 0 HD12 ILE A 4 14.654 14.506 -5.823 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.169 13.593 -7.272 1.00 0.00 H new ATOM 57 N THR A 5 10.570 11.088 -6.634 1.00 0.00 N ATOM 58 CA THR A 5 9.257 10.453 -6.683 1.00 0.00 C ATOM 59 C THR A 5 9.361 9.002 -7.152 1.00 0.00 C ATOM 60 O THR A 5 10.362 8.602 -7.746 1.00 0.00 O ATOM 61 CB THR A 5 8.335 11.243 -7.616 1.00 0.00 C ATOM 62 OG1 THR A 5 9.092 11.964 -8.573 1.00 0.00 O ATOM 63 CG2 THR A 5 7.455 12.236 -6.889 1.00 0.00 C ATOM 0 H THR A 5 10.637 11.949 -7.176 1.00 0.00 H new ATOM 0 HA THR A 5 8.840 10.451 -5.676 1.00 0.00 H new ATOM 0 HB THR A 5 7.698 10.498 -8.092 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.487 12.461 -9.162 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.827 12.761 -7.609 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.824 11.708 -6.175 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.079 12.955 -6.359 1.00 0.00 H new ATOM 71 N GLY A 6 8.317 8.220 -6.885 1.00 0.00 N ATOM 72 CA GLY A 6 8.307 6.828 -7.290 1.00 0.00 C ATOM 73 C GLY A 6 6.902 6.260 -7.349 1.00 0.00 C ATOM 74 O GLY A 6 6.356 6.045 -8.431 1.00 0.00 O ATOM 0 H GLY A 6 7.478 8.528 -6.394 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.777 6.732 -8.269 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.905 6.243 -6.591 1.00 0.00 H new ATOM 78 N THR A 7 6.305 6.048 -6.181 1.00 0.00 N ATOM 79 CA THR A 7 4.944 5.538 -6.093 1.00 0.00 C ATOM 80 C THR A 7 4.315 5.945 -4.757 1.00 0.00 C ATOM 81 O THR A 7 3.613 6.951 -4.673 1.00 0.00 O ATOM 82 CB THR A 7 4.912 4.016 -6.309 1.00 0.00 C ATOM 83 OG1 THR A 7 5.452 3.688 -7.576 1.00 0.00 O ATOM 84 CG2 THR A 7 3.517 3.425 -6.249 1.00 0.00 C ATOM 0 H THR A 7 6.746 6.223 -5.278 1.00 0.00 H new ATOM 0 HA THR A 7 4.347 5.982 -6.890 1.00 0.00 H new ATOM 0 HB THR A 7 5.502 3.596 -5.494 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.495 4.494 -8.132 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.571 2.348 -6.410 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.079 3.624 -5.271 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.897 3.877 -7.023 1.00 0.00 H new ATOM 92 N CYS A 8 4.546 5.139 -3.728 1.00 0.00 N ATOM 93 CA CYS A 8 3.980 5.390 -2.420 1.00 0.00 C ATOM 94 C CYS A 8 4.672 6.567 -1.728 1.00 0.00 C ATOM 95 O CYS A 8 5.847 6.471 -1.370 1.00 0.00 O ATOM 96 CB CYS A 8 4.132 4.154 -1.554 1.00 0.00 C ATOM 97 SG CYS A 8 3.695 2.599 -2.389 1.00 0.00 S ATOM 0 H CYS A 8 5.126 4.302 -3.781 1.00 0.00 H new ATOM 0 HA CYS A 8 2.926 5.635 -2.553 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.164 4.090 -1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.507 4.266 -0.668 1.00 0.00 H new ATOM 102 N PRO A 9 3.967 7.703 -1.529 1.00 0.00 N ATOM 103 CA PRO A 9 4.559 8.871 -0.880 1.00 0.00 C ATOM 104 C PRO A 9 4.737 8.686 0.624 1.00 0.00 C ATOM 105 O PRO A 9 4.396 7.647 1.188 1.00 0.00 O ATOM 106 CB PRO A 9 3.568 10.001 -1.193 1.00 0.00 C ATOM 107 CG PRO A 9 2.264 9.335 -1.440 1.00 0.00 C ATOM 108 CD PRO A 9 2.558 7.941 -1.924 1.00 0.00 C ATOM 0 HA PRO A 9 5.567 9.070 -1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.498 10.702 -0.361 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.888 10.572 -2.065 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.668 9.307 -0.528 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.686 9.885 -2.182 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.889 7.212 -1.467 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.429 7.860 -3.003 1.00 0.00 H new ATOM 116 N SER A 10 5.234 9.734 1.257 1.00 0.00 N ATOM 117 CA SER A 10 5.428 9.762 2.699 1.00 0.00 C ATOM 118 C SER A 10 4.149 9.407 3.416 1.00 0.00 C ATOM 119 O SER A 10 4.140 8.629 4.369 1.00 0.00 O ATOM 120 CB SER A 10 5.887 11.139 3.144 1.00 0.00 C ATOM 121 OG SER A 10 7.193 11.428 2.671 1.00 0.00 O ATOM 0 H SER A 10 5.516 10.593 0.785 1.00 0.00 H new ATOM 0 HA SER A 10 6.193 9.027 2.950 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.190 11.893 2.777 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.872 11.195 4.232 1.00 0.00 H new ATOM 0 HG SER A 10 7.398 12.373 2.833 1.00 0.00 H new ATOM 127 N GLY A 11 3.072 9.998 2.942 1.00 0.00 N ATOM 128 CA GLY A 11 1.769 9.767 3.523 1.00 0.00 C ATOM 129 C GLY A 11 1.492 8.293 3.681 1.00 0.00 C ATOM 130 O GLY A 11 0.858 7.879 4.645 1.00 0.00 O ATOM 0 H GLY A 11 3.075 10.644 2.153 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.710 10.256 4.495 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.002 10.218 2.893 1.00 0.00 H new ATOM 134 N CYS A 12 1.995 7.492 2.746 1.00 0.00 N ATOM 135 CA CYS A 12 1.814 6.053 2.817 1.00 0.00 C ATOM 136 C CYS A 12 2.680 5.473 3.911 1.00 0.00 C ATOM 137 O CYS A 12 2.292 4.517 4.572 1.00 0.00 O ATOM 138 CB CYS A 12 2.158 5.366 1.492 1.00 0.00 C ATOM 139 SG CYS A 12 0.773 5.173 0.315 1.00 0.00 S ATOM 0 H CYS A 12 2.527 7.816 1.938 1.00 0.00 H new ATOM 0 HA CYS A 12 0.761 5.872 3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.949 5.935 1.004 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.565 4.379 1.711 1.00 0.00 H new ATOM 144 N SER A 13 3.862 6.051 4.106 1.00 0.00 N ATOM 145 CA SER A 13 4.769 5.562 5.123 1.00 0.00 C ATOM 146 C SER A 13 4.151 5.796 6.475 1.00 0.00 C ATOM 147 O SER A 13 4.054 4.892 7.304 1.00 0.00 O ATOM 148 CB SER A 13 6.092 6.309 5.029 1.00 0.00 C ATOM 149 OG SER A 13 6.681 6.150 3.750 1.00 0.00 O ATOM 0 H SER A 13 4.206 6.851 3.575 1.00 0.00 H new ATOM 0 HA SER A 13 4.951 4.497 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.929 7.368 5.228 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.775 5.942 5.795 1.00 0.00 H new ATOM 0 HG SER A 13 7.528 6.641 3.717 1.00 0.00 H new ATOM 155 N GLY A 14 3.671 7.005 6.651 1.00 0.00 N ATOM 156 CA GLY A 14 2.983 7.337 7.877 1.00 0.00 C ATOM 157 C GLY A 14 1.536 6.893 7.860 1.00 0.00 C ATOM 158 O GLY A 14 1.178 5.907 8.504 1.00 0.00 O ATOM 0 H GLY A 14 3.742 7.764 5.973 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.495 6.868 8.717 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.029 8.414 8.037 1.00 0.00 H new ATOM 162 N ASP A 15 0.703 7.604 7.107 1.00 0.00 N ATOM 163 CA ASP A 15 -0.698 7.235 7.014 1.00 0.00 C ATOM 164 C ASP A 15 -0.891 6.159 5.966 1.00 0.00 C ATOM 165 O ASP A 15 -0.910 6.421 4.764 1.00 0.00 O ATOM 166 CB ASP A 15 -1.570 8.434 6.696 1.00 0.00 C ATOM 167 CG ASP A 15 -1.368 9.577 7.674 1.00 0.00 C ATOM 168 OD1 ASP A 15 -1.449 9.332 8.896 1.00 0.00 O ATOM 169 OD2 ASP A 15 -1.128 10.713 7.217 1.00 0.00 O ATOM 0 H ASP A 15 0.970 8.424 6.563 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.003 6.847 7.986 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.350 8.781 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.617 8.131 6.708 1.00 0.00 H new ATOM 174 N CYS A 16 -1.068 4.954 6.442 1.00 0.00 N ATOM 175 CA CYS A 16 -1.297 3.812 5.575 1.00 0.00 C ATOM 176 C CYS A 16 -2.729 3.778 5.059 1.00 0.00 C ATOM 177 O CYS A 16 -3.546 3.011 5.570 1.00 0.00 O ATOM 178 CB CYS A 16 -0.944 2.502 6.281 1.00 0.00 C ATOM 179 SG CYS A 16 -0.782 1.079 5.148 1.00 0.00 S ATOM 0 H CYS A 16 -1.059 4.730 7.437 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.637 3.922 4.715 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.007 2.632 6.823 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.712 2.280 7.022 1.00 0.00 H new ATOM 184 N TYR A 17 -3.044 4.575 4.044 1.00 0.00 N ATOM 185 CA TYR A 17 -4.386 4.552 3.508 1.00 0.00 C ATOM 186 C TYR A 17 -4.586 3.262 2.724 1.00 0.00 C ATOM 187 O TYR A 17 -3.619 2.606 2.337 1.00 0.00 O ATOM 188 CB TYR A 17 -4.699 5.783 2.657 1.00 0.00 C ATOM 189 CG TYR A 17 -3.588 6.255 1.755 1.00 0.00 C ATOM 190 CD1 TYR A 17 -2.630 7.163 2.185 1.00 0.00 C ATOM 191 CD2 TYR A 17 -3.528 5.809 0.452 1.00 0.00 C ATOM 192 CE1 TYR A 17 -1.638 7.604 1.331 1.00 0.00 C ATOM 193 CE2 TYR A 17 -2.548 6.243 -0.413 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.602 7.142 0.030 1.00 0.00 C ATOM 195 OH TYR A 17 -0.619 7.581 -0.830 1.00 0.00 O ATOM 0 H TYR A 17 -2.403 5.226 3.591 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.090 4.583 4.340 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.572 5.564 2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -4.974 6.601 3.322 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.661 7.529 3.200 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.266 5.103 0.101 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.895 8.306 1.679 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.521 5.882 -1.430 1.00 0.00 H new ATOM 0 HH TYR A 17 0.038 6.867 -0.967 1.00 0.00 H new ATOM 205 N PRO A 18 -5.840 2.850 2.526 1.00 0.00 N ATOM 206 CA PRO A 18 -6.160 1.597 1.841 1.00 0.00 C ATOM 207 C PRO A 18 -5.511 1.429 0.476 1.00 0.00 C ATOM 208 O PRO A 18 -5.062 0.332 0.141 1.00 0.00 O ATOM 209 CB PRO A 18 -7.685 1.635 1.726 1.00 0.00 C ATOM 210 CG PRO A 18 -8.120 2.499 2.859 1.00 0.00 C ATOM 211 CD PRO A 18 -7.048 3.544 3.005 1.00 0.00 C ATOM 0 HA PRO A 18 -5.771 0.745 2.399 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.001 2.047 0.768 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.114 0.636 1.800 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.088 2.956 2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.229 1.919 3.775 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.266 4.431 2.411 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.942 3.871 4.039 1.00 0.00 H new ATOM 219 N GLU A 19 -5.483 2.477 -0.332 1.00 0.00 N ATOM 220 CA GLU A 19 -4.906 2.347 -1.665 1.00 0.00 C ATOM 221 C GLU A 19 -3.384 2.269 -1.632 1.00 0.00 C ATOM 222 O GLU A 19 -2.758 2.069 -2.674 1.00 0.00 O ATOM 223 CB GLU A 19 -5.358 3.481 -2.591 1.00 0.00 C ATOM 224 CG GLU A 19 -6.769 3.300 -3.120 1.00 0.00 C ATOM 225 CD GLU A 19 -6.936 2.012 -3.903 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.658 2.018 -5.120 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.344 0.998 -3.298 1.00 0.00 O ATOM 0 H GLU A 19 -5.841 3.403 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.279 1.405 -2.066 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.298 4.426 -2.052 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.668 3.550 -3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.470 3.307 -2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.025 4.145 -3.759 1.00 0.00 H new ATOM 234 N CYS A 20 -2.774 2.402 -0.453 1.00 0.00 N ATOM 235 CA CYS A 20 -1.319 2.310 -0.382 1.00 0.00 C ATOM 236 C CYS A 20 -0.880 0.878 -0.721 1.00 0.00 C ATOM 237 O CYS A 20 -1.309 -0.063 -0.053 1.00 0.00 O ATOM 238 CB CYS A 20 -0.829 2.660 1.033 1.00 0.00 C ATOM 239 SG CYS A 20 -0.768 4.444 1.426 1.00 0.00 S ATOM 0 H CYS A 20 -3.246 2.568 0.436 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.889 3.013 -1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.480 2.169 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.169 2.242 1.167 1.00 0.00 H new ATOM 244 N PRO A 21 -0.019 0.665 -1.744 1.00 0.00 N ATOM 245 CA PRO A 21 0.442 -0.684 -2.102 1.00 0.00 C ATOM 246 C PRO A 21 0.854 -1.518 -0.887 1.00 0.00 C ATOM 247 O PRO A 21 1.077 -0.987 0.202 1.00 0.00 O ATOM 248 CB PRO A 21 1.653 -0.408 -2.985 1.00 0.00 C ATOM 249 CG PRO A 21 1.327 0.874 -3.656 1.00 0.00 C ATOM 250 CD PRO A 21 0.550 1.689 -2.650 1.00 0.00 C ATOM 0 HA PRO A 21 -0.345 -1.265 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.566 -0.328 -2.395 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.809 -1.208 -3.709 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.234 1.395 -3.962 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.738 0.703 -4.557 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.194 2.386 -2.114 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.231 2.280 -3.129 1.00 0.00 H new ATOM 258 N PRO A 22 0.969 -2.847 -1.066 1.00 0.00 N ATOM 259 CA PRO A 22 1.356 -3.762 0.007 1.00 0.00 C ATOM 260 C PRO A 22 2.802 -3.576 0.432 1.00 0.00 C ATOM 261 O PRO A 22 3.692 -3.361 -0.391 1.00 0.00 O ATOM 262 CB PRO A 22 1.161 -5.144 -0.609 1.00 0.00 C ATOM 263 CG PRO A 22 1.329 -4.917 -2.064 1.00 0.00 C ATOM 264 CD PRO A 22 0.735 -3.563 -2.326 1.00 0.00 C ATOM 0 HA PRO A 22 0.767 -3.596 0.909 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.893 -5.857 -0.229 1.00 0.00 H new ATOM 0 HB3 PRO A 22 0.175 -5.547 -0.380 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.381 -4.946 -2.348 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.821 -5.688 -2.643 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.219 -3.067 -3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.327 -3.628 -2.562 1.00 0.00 H new ATOM 272 N GLY A 23 3.014 -3.656 1.729 1.00 0.00 N ATOM 273 CA GLY A 23 4.348 -3.492 2.289 1.00 0.00 C ATOM 274 C GLY A 23 4.952 -2.135 1.968 1.00 0.00 C ATOM 275 O GLY A 23 6.150 -1.923 2.149 1.00 0.00 O ATOM 0 H GLY A 23 2.283 -3.833 2.418 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.302 -3.619 3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.999 -4.276 1.903 1.00 0.00 H new ATOM 279 N CYS A 24 4.114 -1.210 1.502 1.00 0.00 N ATOM 280 CA CYS A 24 4.592 0.129 1.179 1.00 0.00 C ATOM 281 C CYS A 24 4.644 1.002 2.428 1.00 0.00 C ATOM 282 O CYS A 24 5.596 1.759 2.621 1.00 0.00 O ATOM 283 CB CYS A 24 3.768 0.789 0.070 1.00 0.00 C ATOM 284 SG CYS A 24 4.762 1.178 -1.411 1.00 0.00 S ATOM 0 H CYS A 24 3.118 -1.361 1.342 1.00 0.00 H new ATOM 0 HA CYS A 24 5.606 0.025 0.793 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.949 0.127 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.320 1.706 0.453 1.00 0.00 H new ATOM 289 N CYS A 25 3.625 0.901 3.279 1.00 0.00 N ATOM 290 CA CYS A 25 3.579 1.685 4.496 1.00 0.00 C ATOM 291 C CYS A 25 4.264 0.957 5.634 1.00 0.00 C ATOM 292 O CYS A 25 4.234 -0.271 5.709 1.00 0.00 O ATOM 293 CB CYS A 25 2.134 1.968 4.879 1.00 0.00 C ATOM 294 SG CYS A 25 1.158 0.491 5.332 1.00 0.00 S ATOM 0 H CYS A 25 2.825 0.283 3.142 1.00 0.00 H new ATOM 0 HA CYS A 25 4.102 2.624 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.125 2.664 5.718 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.643 2.469 4.045 1.00 0.00 H new ATOM 299 N GLY A 26 4.884 1.722 6.520 1.00 0.00 N ATOM 300 CA GLY A 26 5.574 1.125 7.650 1.00 0.00 C ATOM 301 C GLY A 26 7.053 1.452 7.680 1.00 0.00 C ATOM 302 O GLY A 26 7.535 2.108 8.604 1.00 0.00 O ATOM 0 H GLY A 26 4.923 2.740 6.480 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.112 1.471 8.575 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.447 0.043 7.616 1.00 0.00 H new ATOM 306 N GLN A 27 7.773 0.977 6.671 1.00 0.00 N ATOM 307 CA GLN A 27 9.218 1.202 6.578 1.00 0.00 C ATOM 308 C GLN A 27 9.568 2.676 6.711 1.00 0.00 C ATOM 309 O GLN A 27 10.658 3.035 7.156 1.00 0.00 O ATOM 310 CB GLN A 27 9.768 0.654 5.258 1.00 0.00 C ATOM 311 CG GLN A 27 8.936 1.025 4.038 1.00 0.00 C ATOM 312 CD GLN A 27 9.423 0.342 2.776 1.00 0.00 C ATOM 313 OE1 GLN A 27 8.778 -0.570 2.261 1.00 0.00 O ATOM 314 NE2 GLN A 27 10.569 0.783 2.270 1.00 0.00 N ATOM 0 H GLN A 27 7.383 0.432 5.902 1.00 0.00 H new ATOM 0 HA GLN A 27 9.681 0.668 7.408 1.00 0.00 H new ATOM 0 HB2 GLN A 27 10.784 1.024 5.118 1.00 0.00 H new ATOM 0 HB3 GLN A 27 9.831 -0.432 5.326 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.895 0.754 4.216 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.965 2.105 3.897 1.00 0.00 H new ATOM 0 HE21 GLN A 27 11.071 1.542 2.730 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.947 0.362 1.421 1.00 0.00 H new ATOM 323 N VAL A 28 8.625 3.511 6.324 1.00 0.00 N ATOM 324 CA VAL A 28 8.776 4.961 6.377 1.00 0.00 C ATOM 325 C VAL A 28 10.198 5.411 6.070 1.00 0.00 C ATOM 326 O VAL A 28 11.036 5.546 6.960 1.00 0.00 O ATOM 327 CB VAL A 28 8.311 5.531 7.734 1.00 0.00 C ATOM 328 CG1 VAL A 28 9.094 4.917 8.884 1.00 0.00 C ATOM 329 CG2 VAL A 28 8.417 7.050 7.748 1.00 0.00 C ATOM 0 H VAL A 28 7.723 3.205 5.960 1.00 0.00 H new ATOM 0 HA VAL A 28 8.131 5.362 5.595 1.00 0.00 H new ATOM 0 HB VAL A 28 7.262 5.265 7.869 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.745 5.337 9.827 1.00 0.00 H new ATOM 0 HG12 VAL A 28 8.945 3.837 8.890 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.155 5.136 8.760 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.084 7.429 8.714 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.453 7.344 7.580 1.00 0.00 H new ATOM 0 HG23 VAL A 28 7.790 7.466 6.959 1.00 0.00 H new ATOM 339 N ASN A 29 10.448 5.644 4.790 1.00 0.00 N ATOM 340 CA ASN A 29 11.752 6.086 4.330 1.00 0.00 C ATOM 341 C ASN A 29 11.619 7.042 3.147 1.00 0.00 C ATOM 342 O ASN A 29 10.626 7.013 2.419 1.00 0.00 O ATOM 343 CB ASN A 29 12.617 4.885 3.943 1.00 0.00 C ATOM 344 CG ASN A 29 14.005 4.956 4.548 1.00 0.00 C ATOM 345 OD1 ASN A 29 14.419 5.998 5.057 1.00 0.00 O ATOM 346 ND2 ASN A 29 14.731 3.846 4.496 1.00 0.00 N ATOM 0 H ASN A 29 9.757 5.533 4.048 1.00 0.00 H new ATOM 0 HA ASN A 29 12.235 6.619 5.148 1.00 0.00 H new ATOM 0 HB2 ASN A 29 12.127 3.967 4.269 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.699 4.834 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 29 15.673 3.834 4.888 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.347 3.005 4.064 1.00 0.00 H new ATOM 353 N LEU A 30 12.629 7.886 2.963 1.00 0.00 N ATOM 354 CA LEU A 30 12.636 8.852 1.870 1.00 0.00 C ATOM 355 C LEU A 30 13.998 8.863 1.177 1.00 0.00 C ATOM 356 O LEU A 30 14.616 9.914 1.009 1.00 0.00 O ATOM 357 CB LEU A 30 12.295 10.250 2.400 1.00 0.00 C ATOM 358 CG LEU A 30 10.893 10.759 2.046 1.00 0.00 C ATOM 359 CD1 LEU A 30 10.221 11.370 3.267 1.00 0.00 C ATOM 360 CD2 LEU A 30 10.964 11.775 0.915 1.00 0.00 C ATOM 0 H LEU A 30 13.456 7.920 3.559 1.00 0.00 H new ATOM 0 HA LEU A 30 11.881 8.560 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.399 10.245 3.485 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.029 10.957 2.013 1.00 0.00 H new ATOM 0 HG LEU A 30 10.295 9.911 1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.227 11.725 2.996 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.136 10.617 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.818 12.206 3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 30 9.960 12.125 0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.580 12.620 1.223 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.404 11.308 0.034 1.00 0.00 H new ATOM 372 N ASN A 31 14.461 7.682 0.780 1.00 0.00 N ATOM 373 CA ASN A 31 15.750 7.550 0.110 1.00 0.00 C ATOM 374 C ASN A 31 16.883 8.008 1.023 1.00 0.00 C ATOM 375 O ASN A 31 18.009 8.200 0.518 1.00 0.00 O ATOM 376 CB ASN A 31 15.763 8.362 -1.186 1.00 0.00 C ATOM 377 CG ASN A 31 16.358 7.590 -2.348 1.00 0.00 C ATOM 378 OD1 ASN A 31 16.705 6.416 -2.216 1.00 0.00 O ATOM 379 ND2 ASN A 31 16.479 8.248 -3.495 1.00 0.00 N ATOM 380 OXT ASN A 31 16.634 8.173 2.237 1.00 0.00 O ATOM 0 H ASN A 31 13.962 6.802 0.911 1.00 0.00 H new ATOM 0 HA ASN A 31 15.901 6.498 -0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.744 8.660 -1.435 1.00 0.00 H new ATOM 0 HB3 ASN A 31 16.334 9.278 -1.032 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.873 7.781 -4.312 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.178 9.221 -3.559 1.00 0.00 H new TER 387 ASN A 31