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+ 146:sc= 0.00201 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.218 K(o=-0.22,f=-0.76) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 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 -65:sc= 1.1 USER MOD Single : A 17 TYR OH : rot -88:sc= 0.214 USER MOD Single : A 27 GLN : amide:sc= -0.204 K(o=-0.2,f=-1.9!) USER MOD Single : A 29 ASN : amide:sc= 0.248 K(o=0.25,f=-1.6!) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.356 11.581 2.075 1.00 0.00 N ATOM 2 CA GLY A 1 17.632 10.480 1.380 1.00 0.00 C ATOM 3 C GLY A 1 18.526 9.700 0.434 1.00 0.00 C ATOM 4 O GLY A 1 19.370 10.278 -0.252 1.00 0.00 O ATOM 0 H1 GLY A 1 17.710 12.383 2.221 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.701 11.242 2.996 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.162 11.887 1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.214 9.800 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.794 10.897 0.821 1.00 0.00 H new ATOM 10 N SER A 2 18.340 8.385 0.396 1.00 0.00 N ATOM 11 CA SER A 2 19.136 7.524 -0.473 1.00 0.00 C ATOM 12 C SER A 2 18.246 6.547 -1.236 1.00 0.00 C ATOM 13 O SER A 2 18.399 6.368 -2.445 1.00 0.00 O ATOM 14 CB SER A 2 20.174 6.756 0.347 1.00 0.00 C ATOM 15 OG SER A 2 21.173 7.629 0.848 1.00 0.00 O ATOM 0 H SER A 2 17.645 7.892 0.957 1.00 0.00 H new ATOM 0 HA SER A 2 19.651 8.156 -1.196 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.683 6.246 1.176 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.635 5.987 -0.272 1.00 0.00 H new ATOM 0 HG SER A 2 21.824 7.116 1.370 1.00 0.00 H new ATOM 21 N GLN A 3 17.312 5.923 -0.525 1.00 0.00 N ATOM 22 CA GLN A 3 16.393 4.969 -1.139 1.00 0.00 C ATOM 23 C GLN A 3 15.071 5.643 -1.504 1.00 0.00 C ATOM 24 O GLN A 3 14.370 5.197 -2.413 1.00 0.00 O ATOM 25 CB GLN A 3 16.139 3.781 -0.203 1.00 0.00 C ATOM 26 CG GLN A 3 15.261 2.699 -0.814 1.00 0.00 C ATOM 27 CD GLN A 3 15.753 2.240 -2.174 1.00 0.00 C ATOM 28 OE1 GLN A 3 16.957 2.180 -2.423 1.00 0.00 O ATOM 29 NE2 GLN A 3 14.821 1.911 -3.061 1.00 0.00 N ATOM 0 H GLN A 3 17.171 6.060 0.476 1.00 0.00 H new ATOM 0 HA GLN A 3 16.856 4.600 -2.054 1.00 0.00 H new ATOM 0 HB2 GLN A 3 17.096 3.343 0.082 1.00 0.00 H new ATOM 0 HB3 GLN A 3 15.670 4.144 0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 3 15.223 1.844 -0.139 1.00 0.00 H new ATOM 0 HG3 GLN A 3 14.242 3.075 -0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.834 1.976 -2.812 1.00 0.00 H new ATOM 0 HE22 GLN A 3 15.092 1.593 -3.992 1.00 0.00 H new ATOM 38 N ILE A 4 14.745 6.728 -0.798 1.00 0.00 N ATOM 39 CA ILE A 4 13.523 7.478 -1.043 1.00 0.00 C ATOM 40 C ILE A 4 12.317 6.563 -1.294 1.00 0.00 C ATOM 41 O ILE A 4 12.371 5.363 -1.022 1.00 0.00 O ATOM 42 CB ILE A 4 13.722 8.470 -2.211 1.00 0.00 C ATOM 43 CG1 ILE A 4 12.880 9.718 -1.969 1.00 0.00 C ATOM 44 CG2 ILE A 4 13.405 7.836 -3.563 1.00 0.00 C ATOM 45 CD1 ILE A 4 13.682 10.893 -1.466 1.00 0.00 C ATOM 0 H ILE A 4 15.321 7.105 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 4 13.303 8.044 -0.138 1.00 0.00 H new ATOM 0 HB ILE A 4 14.774 8.753 -2.245 1.00 0.00 H new ATOM 0 HG12 ILE A 4 12.383 9.998 -2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 4 12.098 9.485 -1.246 1.00 0.00 H new ATOM 0 HG21 ILE A 4 13.559 8.570 -4.354 1.00 0.00 H new ATOM 0 HG22 ILE A 4 14.062 6.982 -3.727 1.00 0.00 H new ATOM 0 HG23 ILE A 4 12.367 7.503 -3.574 1.00 0.00 H new ATOM 0 HD11 ILE A 4 13.021 11.747 -1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 4 14.158 10.631 -0.521 1.00 0.00 H new ATOM 0 HD13 ILE A 4 14.447 11.151 -2.198 1.00 0.00 H new ATOM 57 N THR A 5 11.230 7.140 -1.802 1.00 0.00 N ATOM 58 CA THR A 5 10.015 6.380 -2.078 1.00 0.00 C ATOM 59 C THR A 5 9.641 6.462 -3.555 1.00 0.00 C ATOM 60 O THR A 5 9.738 7.522 -4.172 1.00 0.00 O ATOM 61 CB THR A 5 8.862 6.906 -1.225 1.00 0.00 C ATOM 62 OG1 THR A 5 8.651 8.286 -1.466 1.00 0.00 O ATOM 63 CG2 THR A 5 9.083 6.729 0.261 1.00 0.00 C ATOM 0 H THR A 5 11.167 8.132 -2.031 1.00 0.00 H new ATOM 0 HA THR A 5 10.205 5.336 -1.828 1.00 0.00 H new ATOM 0 HB THR A 5 7.995 6.314 -1.518 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.908 8.605 -0.912 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.226 7.124 0.806 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.200 5.669 0.488 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.983 7.266 0.562 1.00 0.00 H new ATOM 71 N GLY A 6 9.213 5.336 -4.115 1.00 0.00 N ATOM 72 CA GLY A 6 8.833 5.302 -5.515 1.00 0.00 C ATOM 73 C GLY A 6 7.450 5.877 -5.765 1.00 0.00 C ATOM 74 O GLY A 6 7.301 7.077 -5.998 1.00 0.00 O ATOM 0 H GLY A 6 9.122 4.446 -3.625 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.564 5.861 -6.099 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.862 4.272 -5.870 1.00 0.00 H new ATOM 78 N THR A 7 6.438 5.015 -5.731 1.00 0.00 N ATOM 79 CA THR A 7 5.059 5.431 -5.970 1.00 0.00 C ATOM 80 C THR A 7 4.409 5.954 -4.698 1.00 0.00 C ATOM 81 O THR A 7 3.778 7.011 -4.692 1.00 0.00 O ATOM 82 CB THR A 7 4.250 4.250 -6.506 1.00 0.00 C ATOM 83 OG1 THR A 7 4.823 3.747 -7.704 1.00 0.00 O ATOM 84 CG2 THR A 7 2.801 4.590 -6.782 1.00 0.00 C ATOM 0 H THR A 7 6.548 4.019 -5.539 1.00 0.00 H new ATOM 0 HA THR A 7 5.073 6.237 -6.703 1.00 0.00 H new ATOM 0 HB THR A 7 4.279 3.499 -5.717 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.291 2.991 -8.029 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.286 3.707 -7.160 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.323 4.922 -5.860 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.749 5.386 -7.525 1.00 0.00 H new ATOM 92 N CYS A 8 4.523 5.171 -3.644 1.00 0.00 N ATOM 93 CA CYS A 8 3.907 5.499 -2.375 1.00 0.00 C ATOM 94 C CYS A 8 4.618 6.657 -1.672 1.00 0.00 C ATOM 95 O CYS A 8 5.785 6.536 -1.303 1.00 0.00 O ATOM 96 CB CYS A 8 3.954 4.284 -1.477 1.00 0.00 C ATOM 97 SG CYS A 8 3.303 2.775 -2.247 1.00 0.00 S ATOM 0 H CYS A 8 5.043 4.293 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 8 2.879 5.804 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.986 4.109 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.385 4.492 -0.571 1.00 0.00 H new ATOM 102 N PRO A 9 3.929 7.805 -1.474 1.00 0.00 N ATOM 103 CA PRO A 9 4.529 8.966 -0.815 1.00 0.00 C ATOM 104 C PRO A 9 4.720 8.767 0.685 1.00 0.00 C ATOM 105 O PRO A 9 4.400 7.717 1.241 1.00 0.00 O ATOM 106 CB PRO A 9 3.538 10.104 -1.108 1.00 0.00 C ATOM 107 CG PRO A 9 2.234 9.446 -1.372 1.00 0.00 C ATOM 108 CD PRO A 9 2.526 8.065 -1.885 1.00 0.00 C ATOM 0 HA PRO A 9 5.535 9.164 -1.186 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.467 10.788 -0.262 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.861 10.692 -1.967 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.636 9.399 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.658 10.014 -2.103 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.844 7.330 -1.457 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.413 8.012 -2.968 1.00 0.00 H new ATOM 116 N SER A 10 5.197 9.821 1.326 1.00 0.00 N ATOM 117 CA SER A 10 5.391 9.838 2.765 1.00 0.00 C ATOM 118 C SER A 10 4.124 9.452 3.479 1.00 0.00 C ATOM 119 O SER A 10 4.131 8.654 4.416 1.00 0.00 O ATOM 120 CB SER A 10 5.826 11.216 3.228 1.00 0.00 C ATOM 121 OG SER A 10 7.074 11.581 2.664 1.00 0.00 O ATOM 0 H SER A 10 5.461 10.690 0.862 1.00 0.00 H new ATOM 0 HA SER A 10 6.170 9.114 3.004 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.070 11.950 2.949 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.898 11.230 4.316 1.00 0.00 H new ATOM 0 HG SER A 10 7.327 12.474 2.979 1.00 0.00 H new ATOM 127 N GLY A 11 3.035 10.035 3.026 1.00 0.00 N ATOM 128 CA GLY A 11 1.744 9.768 3.616 1.00 0.00 C ATOM 129 C GLY A 11 1.494 8.287 3.744 1.00 0.00 C ATOM 130 O GLY A 11 0.883 7.841 4.709 1.00 0.00 O ATOM 0 H GLY A 11 3.019 10.697 2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.688 10.234 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.962 10.219 3.005 1.00 0.00 H new ATOM 134 N CYS A 12 1.992 7.513 2.783 1.00 0.00 N ATOM 135 CA CYS A 12 1.831 6.072 2.832 1.00 0.00 C ATOM 136 C CYS A 12 2.727 5.482 3.908 1.00 0.00 C ATOM 137 O CYS A 12 2.352 4.516 4.562 1.00 0.00 O ATOM 138 CB CYS A 12 2.150 5.406 1.486 1.00 0.00 C ATOM 139 SG CYS A 12 0.743 5.204 0.322 1.00 0.00 S ATOM 0 H CYS A 12 2.504 7.859 1.972 1.00 0.00 H new ATOM 0 HA CYS A 12 0.785 5.875 3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.923 5.992 0.989 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.574 4.422 1.684 1.00 0.00 H new ATOM 144 N SER A 13 3.915 6.061 4.103 1.00 0.00 N ATOM 145 CA SER A 13 4.822 5.547 5.117 1.00 0.00 C ATOM 146 C SER A 13 4.198 5.772 6.471 1.00 0.00 C ATOM 147 O SER A 13 4.157 4.876 7.314 1.00 0.00 O ATOM 148 CB SER A 13 6.189 6.233 5.034 1.00 0.00 C ATOM 149 OG SER A 13 6.146 7.534 5.593 1.00 0.00 O ATOM 0 H SER A 13 4.260 6.867 3.582 1.00 0.00 H new ATOM 0 HA SER A 13 4.985 4.482 4.953 1.00 0.00 H new ATOM 0 HB2 SER A 13 6.932 5.633 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.506 6.292 3.993 1.00 0.00 H new ATOM 0 HG SER A 13 5.560 8.103 5.052 1.00 0.00 H new ATOM 155 N GLY A 14 3.652 6.958 6.642 1.00 0.00 N ATOM 156 CA GLY A 14 2.956 7.261 7.876 1.00 0.00 C ATOM 157 C GLY A 14 1.516 6.785 7.860 1.00 0.00 C ATOM 158 O GLY A 14 1.192 5.763 8.465 1.00 0.00 O ATOM 0 H GLY A 14 3.675 7.714 5.958 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.481 6.794 8.710 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.978 8.337 8.048 1.00 0.00 H new ATOM 162 N ASP A 15 0.654 7.511 7.158 1.00 0.00 N ATOM 163 CA ASP A 15 -0.743 7.118 7.074 1.00 0.00 C ATOM 164 C ASP A 15 -0.930 6.086 5.982 1.00 0.00 C ATOM 165 O ASP A 15 -0.958 6.403 4.794 1.00 0.00 O ATOM 166 CB ASP A 15 -1.648 8.308 6.820 1.00 0.00 C ATOM 167 CG ASP A 15 -1.490 9.395 7.863 1.00 0.00 C ATOM 168 OD1 ASP A 15 -0.342 9.658 8.277 1.00 0.00 O ATOM 169 OD2 ASP A 15 -2.514 9.986 8.264 1.00 0.00 O ATOM 0 H ASP A 15 0.894 8.361 6.647 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.021 6.686 8.035 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.431 8.721 5.835 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.685 7.974 6.804 1.00 0.00 H new ATOM 174 N CYS A 16 -1.078 4.859 6.403 1.00 0.00 N ATOM 175 CA CYS A 16 -1.286 3.756 5.481 1.00 0.00 C ATOM 176 C CYS A 16 -2.719 3.722 4.965 1.00 0.00 C ATOM 177 O CYS A 16 -3.522 2.915 5.432 1.00 0.00 O ATOM 178 CB CYS A 16 -0.902 2.423 6.128 1.00 0.00 C ATOM 179 SG CYS A 16 -0.701 1.054 4.936 1.00 0.00 S ATOM 0 H CYS A 16 -1.059 4.588 7.386 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.633 3.916 4.623 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.030 2.552 6.678 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.666 2.150 6.855 1.00 0.00 H new ATOM 184 N TYR A 17 -3.048 4.573 3.998 1.00 0.00 N ATOM 185 CA TYR A 17 -4.391 4.568 3.458 1.00 0.00 C ATOM 186 C TYR A 17 -4.578 3.321 2.602 1.00 0.00 C ATOM 187 O TYR A 17 -3.604 2.674 2.216 1.00 0.00 O ATOM 188 CB TYR A 17 -4.698 5.846 2.668 1.00 0.00 C ATOM 189 CG TYR A 17 -3.563 6.376 1.830 1.00 0.00 C ATOM 190 CD1 TYR A 17 -3.399 5.928 0.540 1.00 0.00 C ATOM 191 CD2 TYR A 17 -2.683 7.333 2.313 1.00 0.00 C ATOM 192 CE1 TYR A 17 -2.388 6.406 -0.265 1.00 0.00 C ATOM 193 CE2 TYR A 17 -1.665 7.826 1.518 1.00 0.00 C ATOM 194 CZ TYR A 17 -1.522 7.359 0.228 1.00 0.00 C ATOM 195 OH TYR A 17 -0.513 7.846 -0.572 1.00 0.00 O ATOM 0 H TYR A 17 -2.415 5.258 3.584 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.101 4.546 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -5.550 5.654 2.016 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.003 6.622 3.370 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.078 5.185 0.149 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -2.794 7.698 3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.275 6.037 -1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.986 8.572 1.904 1.00 0.00 H new ATOM 0 HH TYR A 17 0.279 7.276 -0.483 1.00 0.00 H new ATOM 205 N PRO A 18 -5.830 2.929 2.347 1.00 0.00 N ATOM 206 CA PRO A 18 -6.139 1.712 1.595 1.00 0.00 C ATOM 207 C PRO A 18 -5.453 1.588 0.247 1.00 0.00 C ATOM 208 O PRO A 18 -5.068 0.484 -0.140 1.00 0.00 O ATOM 209 CB PRO A 18 -7.657 1.771 1.428 1.00 0.00 C ATOM 210 CG PRO A 18 -8.120 2.574 2.594 1.00 0.00 C ATOM 211 CD PRO A 18 -7.050 3.605 2.821 1.00 0.00 C ATOM 0 HA PRO A 18 -5.773 0.837 2.132 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.936 2.240 0.485 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.097 0.774 1.431 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.082 3.045 2.389 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.253 1.946 3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.247 4.520 2.263 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.974 3.883 3.872 1.00 0.00 H new ATOM 219 N GLU A 19 -5.344 2.670 -0.504 1.00 0.00 N ATOM 220 CA GLU A 19 -4.756 2.558 -1.829 1.00 0.00 C ATOM 221 C GLU A 19 -3.252 2.335 -1.774 1.00 0.00 C ATOM 222 O GLU A 19 -2.642 2.029 -2.799 1.00 0.00 O ATOM 223 CB GLU A 19 -5.083 3.780 -2.694 1.00 0.00 C ATOM 224 CG GLU A 19 -6.522 3.812 -3.174 1.00 0.00 C ATOM 225 CD GLU A 19 -6.667 3.366 -4.614 1.00 0.00 C ATOM 226 OE1 GLU A 19 -6.060 2.338 -4.982 1.00 0.00 O ATOM 227 OE2 GLU A 19 -7.387 4.045 -5.377 1.00 0.00 O ATOM 0 H GLU A 19 -5.643 3.607 -0.233 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.204 1.679 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -4.878 4.685 -2.123 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.419 3.792 -3.559 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.128 3.169 -2.536 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.913 4.824 -3.070 1.00 0.00 H new ATOM 234 N CYS A 20 -2.644 2.428 -0.590 1.00 0.00 N ATOM 235 CA CYS A 20 -1.215 2.162 -0.495 1.00 0.00 C ATOM 236 C CYS A 20 -0.982 0.668 -0.777 1.00 0.00 C ATOM 237 O CYS A 20 -1.558 -0.180 -0.095 1.00 0.00 O ATOM 238 CB CYS A 20 -0.675 2.515 0.903 1.00 0.00 C ATOM 239 SG CYS A 20 -0.744 4.288 1.374 1.00 0.00 S ATOM 0 H CYS A 20 -3.103 2.677 0.286 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.687 2.779 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.236 1.942 1.642 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.362 2.184 0.963 1.00 0.00 H new ATOM 244 N PRO A 21 -0.145 0.309 -1.769 1.00 0.00 N ATOM 245 CA PRO A 21 0.124 -1.100 -2.092 1.00 0.00 C ATOM 246 C PRO A 21 0.856 -1.825 -0.958 1.00 0.00 C ATOM 247 O PRO A 21 1.640 -1.224 -0.231 1.00 0.00 O ATOM 248 CB PRO A 21 1.004 -1.029 -3.344 1.00 0.00 C ATOM 249 CG PRO A 21 1.595 0.336 -3.321 1.00 0.00 C ATOM 250 CD PRO A 21 0.575 1.225 -2.660 1.00 0.00 C ATOM 0 HA PRO A 21 -0.797 -1.663 -2.243 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.779 -1.795 -3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.418 -1.190 -4.249 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.535 0.344 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.816 0.681 -4.331 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.047 2.036 -2.106 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.092 1.683 -3.390 1.00 0.00 H new ATOM 258 N PRO A 22 0.589 -3.130 -0.778 1.00 0.00 N ATOM 259 CA PRO A 22 1.197 -3.939 0.278 1.00 0.00 C ATOM 260 C PRO A 22 2.660 -3.619 0.577 1.00 0.00 C ATOM 261 O PRO A 22 3.475 -3.413 -0.322 1.00 0.00 O ATOM 262 CB PRO A 22 1.087 -5.345 -0.283 1.00 0.00 C ATOM 263 CG PRO A 22 -0.184 -5.335 -1.054 1.00 0.00 C ATOM 264 CD PRO A 22 -0.358 -3.929 -1.575 1.00 0.00 C ATOM 0 HA PRO A 22 0.697 -3.765 1.231 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.937 -5.586 -0.921 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.064 -6.090 0.512 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.145 -6.051 -1.875 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.024 -5.621 -0.421 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.133 -3.868 -2.640 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.382 -3.580 -1.445 1.00 0.00 H new ATOM 272 N GLY A 23 2.965 -3.616 1.864 1.00 0.00 N ATOM 273 CA GLY A 23 4.324 -3.363 2.330 1.00 0.00 C ATOM 274 C GLY A 23 4.858 -1.992 1.955 1.00 0.00 C ATOM 275 O GLY A 23 6.062 -1.751 2.043 1.00 0.00 O ATOM 0 H GLY A 23 2.290 -3.786 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.351 -3.468 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.986 -4.125 1.919 1.00 0.00 H new ATOM 279 N CYS A 24 3.973 -1.085 1.559 1.00 0.00 N ATOM 280 CA CYS A 24 4.418 0.263 1.211 1.00 0.00 C ATOM 281 C CYS A 24 4.555 1.111 2.466 1.00 0.00 C ATOM 282 O CYS A 24 5.489 1.905 2.586 1.00 0.00 O ATOM 283 CB CYS A 24 3.513 0.945 0.184 1.00 0.00 C ATOM 284 SG CYS A 24 4.375 1.287 -1.386 1.00 0.00 S ATOM 0 H CYS A 24 2.970 -1.248 1.471 1.00 0.00 H new ATOM 0 HA CYS A 24 5.394 0.165 0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.648 0.312 -0.011 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.137 1.880 0.600 1.00 0.00 H new ATOM 289 N CYS A 25 3.621 0.952 3.397 1.00 0.00 N ATOM 290 CA CYS A 25 3.648 1.712 4.630 1.00 0.00 C ATOM 291 C CYS A 25 4.476 1.000 5.683 1.00 0.00 C ATOM 292 O CYS A 25 4.451 -0.226 5.783 1.00 0.00 O ATOM 293 CB CYS A 25 2.231 1.912 5.159 1.00 0.00 C ATOM 294 SG CYS A 25 1.207 0.399 5.221 1.00 0.00 S ATOM 0 H CYS A 25 2.838 0.303 3.317 1.00 0.00 H new ATOM 0 HA CYS A 25 4.099 2.681 4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.290 2.333 6.162 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.727 2.648 4.533 1.00 0.00 H new ATOM 299 N GLY A 26 5.223 1.776 6.461 1.00 0.00 N ATOM 300 CA GLY A 26 6.065 1.197 7.495 1.00 0.00 C ATOM 301 C GLY A 26 6.899 0.035 6.992 1.00 0.00 C ATOM 302 O GLY A 26 6.803 -1.081 7.502 1.00 0.00 O ATOM 0 H GLY A 26 5.262 2.793 6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.726 1.967 7.892 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.438 0.858 8.320 1.00 0.00 H new ATOM 306 N GLN A 27 7.714 0.309 5.985 1.00 0.00 N ATOM 307 CA GLN A 27 8.577 -0.704 5.389 1.00 0.00 C ATOM 308 C GLN A 27 10.038 -0.260 5.377 1.00 0.00 C ATOM 309 O GLN A 27 10.904 -0.954 4.842 1.00 0.00 O ATOM 310 CB GLN A 27 8.109 -0.998 3.969 1.00 0.00 C ATOM 311 CG GLN A 27 8.395 0.122 2.980 1.00 0.00 C ATOM 312 CD GLN A 27 9.642 -0.124 2.155 1.00 0.00 C ATOM 313 OE1 GLN A 27 10.645 0.574 2.301 1.00 0.00 O ATOM 314 NE2 GLN A 27 9.585 -1.121 1.279 1.00 0.00 N ATOM 0 H GLN A 27 7.797 1.232 5.559 1.00 0.00 H new ATOM 0 HA GLN A 27 8.511 -1.608 5.995 1.00 0.00 H new ATOM 0 HB2 GLN A 27 8.593 -1.910 3.619 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.036 -1.191 3.983 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.541 0.237 2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 27 8.504 1.061 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.733 -1.674 1.191 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.394 -1.333 0.694 1.00 0.00 H new ATOM 323 N VAL A 28 10.305 0.895 5.967 1.00 0.00 N ATOM 324 CA VAL A 28 11.660 1.430 6.023 1.00 0.00 C ATOM 325 C VAL A 28 12.012 1.889 7.431 1.00 0.00 C ATOM 326 O VAL A 28 11.958 3.075 7.755 1.00 0.00 O ATOM 327 CB VAL A 28 11.850 2.589 5.032 1.00 0.00 C ATOM 328 CG1 VAL A 28 10.900 3.740 5.337 1.00 0.00 C ATOM 329 CG2 VAL A 28 13.299 3.061 5.027 1.00 0.00 C ATOM 0 H VAL A 28 9.601 1.482 6.415 1.00 0.00 H new ATOM 0 HA VAL A 28 12.334 0.622 5.739 1.00 0.00 H new ATOM 0 HB VAL A 28 11.609 2.220 4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.060 4.544 4.618 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.870 3.390 5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 28 11.090 4.111 6.344 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.412 3.882 4.319 1.00 0.00 H new ATOM 0 HG22 VAL A 28 13.574 3.402 6.025 1.00 0.00 H new ATOM 0 HG23 VAL A 28 13.949 2.237 4.734 1.00 0.00 H new ATOM 339 N ASN A 29 12.380 0.927 8.259 1.00 0.00 N ATOM 340 CA ASN A 29 12.752 1.196 9.636 1.00 0.00 C ATOM 341 C ASN A 29 13.649 0.084 10.172 1.00 0.00 C ATOM 342 O ASN A 29 13.217 -1.064 10.292 1.00 0.00 O ATOM 343 CB ASN A 29 11.498 1.325 10.508 1.00 0.00 C ATOM 344 CG ASN A 29 11.507 2.578 11.363 1.00 0.00 C ATOM 345 OD1 ASN A 29 11.521 2.504 12.591 1.00 0.00 O ATOM 346 ND2 ASN A 29 11.496 3.738 10.717 1.00 0.00 N ATOM 0 H ASN A 29 12.429 -0.058 7.997 1.00 0.00 H new ATOM 0 HA ASN A 29 13.303 2.136 9.668 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.615 1.332 9.869 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.417 0.450 11.153 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.499 4.613 11.241 1.00 0.00 H new ATOM 0 HD22 ASN A 29 11.485 3.754 9.697 1.00 0.00 H new ATOM 353 N LEU A 30 14.896 0.421 10.497 1.00 0.00 N ATOM 354 CA LEU A 30 15.840 -0.564 11.020 1.00 0.00 C ATOM 355 C LEU A 30 15.553 -0.892 12.487 1.00 0.00 C ATOM 356 O LEU A 30 16.454 -1.282 13.229 1.00 0.00 O ATOM 357 CB LEU A 30 17.278 -0.056 10.876 1.00 0.00 C ATOM 358 CG LEU A 30 17.683 0.375 9.461 1.00 0.00 C ATOM 359 CD1 LEU A 30 17.902 1.879 9.400 1.00 0.00 C ATOM 360 CD2 LEU A 30 18.938 -0.363 9.014 1.00 0.00 C ATOM 0 H LEU A 30 15.274 1.364 10.408 1.00 0.00 H new ATOM 0 HA LEU A 30 15.719 -1.476 10.436 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.416 0.790 11.549 1.00 0.00 H new ATOM 0 HB3 LEU A 30 17.958 -0.841 11.207 1.00 0.00 H new ATOM 0 HG LEU A 30 16.871 0.117 8.781 1.00 0.00 H new ATOM 0 HD11 LEU A 30 18.189 2.164 8.388 1.00 0.00 H new ATOM 0 HD12 LEU A 30 16.980 2.392 9.674 1.00 0.00 H new ATOM 0 HD13 LEU A 30 18.694 2.160 10.094 1.00 0.00 H new ATOM 0 HD21 LEU A 30 19.209 -0.043 8.008 1.00 0.00 H new ATOM 0 HD22 LEU A 30 19.756 -0.138 9.699 1.00 0.00 H new ATOM 0 HD23 LEU A 30 18.749 -1.436 9.015 1.00 0.00 H new ATOM 372 N ASN A 31 14.297 -0.735 12.901 1.00 0.00 N ATOM 373 CA ASN A 31 13.902 -1.019 14.274 1.00 0.00 C ATOM 374 C ASN A 31 13.351 -2.437 14.396 1.00 0.00 C ATOM 375 O ASN A 31 13.584 -3.242 13.469 1.00 0.00 O ATOM 376 CB ASN A 31 12.851 -0.007 14.742 1.00 0.00 C ATOM 377 CG ASN A 31 13.257 0.700 16.019 1.00 0.00 C ATOM 378 OD1 ASN A 31 14.273 1.394 16.063 1.00 0.00 O ATOM 379 ND2 ASN A 31 12.463 0.526 17.069 1.00 0.00 N ATOM 380 OXT ASN A 31 12.694 -2.731 15.415 1.00 0.00 O ATOM 0 H ASN A 31 13.537 -0.412 12.302 1.00 0.00 H new ATOM 0 HA ASN A 31 14.785 -0.935 14.908 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.687 0.732 13.957 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.902 -0.520 14.900 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.685 0.976 17.957 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.631 -0.058 16.988 1.00 0.00 H new TER 387 ASN A 31