USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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 28 ASN : amide:sc= -0.61 X(o=-0.81,f=-1.3) USER MOD Set 1.2: A 42 ASN : amide:sc= -0.197 X(o=-0.81,f=-1.3) USER MOD Set 2.1: A 8 HIS : +bothHN:sc= 0.121 K(o=0.8,f=-2.8) USER MOD Set 2.2: A 15 THR OG1 : rot -65:sc= 0.684 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.0189 X(o=-0.019,f=-0.21) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.038 X(o=-0.038,f=-0.038) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= 0.929 K(o=0.93,f=-0.51) USER MOD Single : A 35 THR OG1 : rot 56:sc= 0.00614 USER MOD Single : A 38 ASN : amide:sc= -0.206 K(o=-0.21,f=-2.8!) USER MOD Single : A 43 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0493) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.759 -8.599 -0.042 0.01 0.01 N ATOM 2 CA LYS A 1 16.941 -8.814 1.189 1.00 0.00 C ATOM 3 C LYS A 1 15.680 -9.640 0.866 1.00 0.00 C ATOM 4 O LYS A 1 15.675 -10.378 -0.129 1.00 0.00 O ATOM 5 CB LYS A 1 16.611 -7.464 1.875 1.00 0.00 C ATOM 6 CG LYS A 1 16.642 -7.500 3.421 1.00 0.00 C ATOM 7 CD LYS A 1 18.024 -7.754 4.031 1.00 0.00 C ATOM 8 CE LYS A 1 18.056 -7.463 5.545 1.00 0.00 C ATOM 9 NZ LYS A 1 17.400 -8.528 6.333 1.00 0.00 N ATOM 0 H1 LYS A 1 18.604 -8.041 0.196 0.01 0.01 H new ATOM 0 H2 LYS A 1 18.050 -9.519 -0.431 0.01 0.01 H new ATOM 0 H3 LYS A 1 17.194 -8.087 -0.749 0.01 0.01 H new ATOM 0 HA LYS A 1 17.525 -9.393 1.904 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.321 -6.713 1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.621 -7.140 1.552 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.262 -6.551 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.960 -8.277 3.766 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.311 -8.791 3.856 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.762 -7.129 3.527 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.091 -7.357 5.871 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.561 -6.512 5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.446 -8.290 7.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.405 -8.613 6.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.887 -9.432 6.168 1.00 0.00 H new ATOM 25 N TYR A 2 14.622 -9.569 1.681 1.00 0.00 N ATOM 26 CA TYR A 2 13.441 -10.460 1.651 1.00 0.00 C ATOM 27 C TYR A 2 12.078 -9.722 1.759 1.00 0.00 C ATOM 28 O TYR A 2 11.019 -10.349 1.907 1.00 0.00 O ATOM 29 CB TYR A 2 13.605 -11.511 2.753 1.00 0.00 C ATOM 30 CG TYR A 2 14.958 -12.219 2.758 1.00 0.00 C ATOM 31 CD1 TYR A 2 15.200 -13.295 1.872 1.00 0.00 C ATOM 32 CD2 TYR A 2 15.968 -11.815 3.647 1.00 0.00 C ATOM 33 CE1 TYR A 2 16.456 -13.934 1.867 1.00 0.00 C ATOM 34 CE2 TYR A 2 17.231 -12.450 3.646 1.00 0.00 C ATOM 35 CZ TYR A 2 17.464 -13.526 2.766 1.00 0.00 C ATOM 36 OH TYR A 2 18.681 -14.149 2.741 1.00 0.00 O ATOM 0 H TYR A 2 14.556 -8.862 2.413 1.00 0.00 H new ATOM 0 HA TYR A 2 13.407 -10.934 0.670 1.00 0.00 H new ATOM 0 HB2 TYR A 2 13.457 -11.031 3.720 1.00 0.00 H new ATOM 0 HB3 TYR A 2 12.819 -12.258 2.645 1.00 0.00 H new ATOM 0 HD1 TYR A 2 14.422 -13.627 1.200 1.00 0.00 H new ATOM 0 HD2 TYR A 2 15.777 -11.009 4.340 1.00 0.00 H new ATOM 0 HE1 TYR A 2 16.648 -14.739 1.173 1.00 0.00 H new ATOM 0 HE2 TYR A 2 18.010 -12.114 4.314 1.00 0.00 H new ATOM 0 HH TYR A 2 19.266 -13.752 3.420 1.00 0.00 H new ATOM 46 N TYR A 3 12.086 -8.373 1.685 1.00 0.00 N ATOM 47 CA TYR A 3 10.921 -7.501 1.927 1.00 0.00 C ATOM 48 C TYR A 3 9.840 -7.436 0.819 1.00 0.00 C ATOM 49 O TYR A 3 8.788 -6.821 1.022 1.00 0.00 O ATOM 50 CB TYR A 3 11.418 -6.118 2.406 1.00 0.00 C ATOM 51 CG TYR A 3 12.583 -5.562 1.634 1.00 0.00 C ATOM 52 CD1 TYR A 3 12.531 -5.560 0.236 1.00 0.00 C ATOM 53 CD2 TYR A 3 13.740 -5.118 2.285 1.00 0.00 C ATOM 54 CE1 TYR A 3 13.625 -5.099 -0.513 1.00 0.00 C ATOM 55 CE2 TYR A 3 14.834 -4.629 1.552 1.00 0.00 C ATOM 56 CZ TYR A 3 14.777 -4.619 0.137 1.00 0.00 C ATOM 57 OH TYR A 3 15.833 -4.188 -0.611 1.00 0.00 O ATOM 0 H TYR A 3 12.928 -7.848 1.448 1.00 0.00 H new ATOM 0 HA TYR A 3 10.346 -7.982 2.719 1.00 0.00 H new ATOM 0 HB2 TYR A 3 10.591 -5.410 2.347 1.00 0.00 H new ATOM 0 HB3 TYR A 3 11.699 -6.193 3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 3 11.645 -5.915 -0.269 1.00 0.00 H new ATOM 0 HD2 TYR A 3 13.792 -5.152 3.363 1.00 0.00 H new ATOM 0 HE1 TYR A 3 13.582 -5.113 -1.592 1.00 0.00 H new ATOM 0 HE2 TYR A 3 15.712 -4.263 2.064 1.00 0.00 H new ATOM 0 HH TYR A 3 16.552 -3.886 -0.018 1.00 0.00 H new ATOM 67 N GLY A 4 10.082 -8.045 -0.352 1.00 0.00 N ATOM 68 CA GLY A 4 9.259 -7.897 -1.568 1.00 0.00 C ATOM 69 C GLY A 4 9.682 -6.642 -2.353 1.00 0.00 C ATOM 70 O GLY A 4 9.362 -5.525 -1.941 1.00 0.00 O ATOM 0 H GLY A 4 10.876 -8.671 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.366 -8.781 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.206 -7.826 -1.296 1.00 0.00 H new ATOM 74 N ASN A 5 10.465 -6.816 -3.417 1.00 0.00 N ATOM 75 CA ASN A 5 11.314 -5.795 -4.081 1.00 0.00 C ATOM 76 C ASN A 5 10.623 -4.574 -4.738 1.00 0.00 C ATOM 77 O ASN A 5 11.299 -3.821 -5.443 1.00 0.00 O ATOM 78 CB ASN A 5 12.208 -6.545 -5.091 1.00 0.00 C ATOM 79 CG ASN A 5 11.433 -7.109 -6.261 1.00 0.00 C ATOM 80 OD1 ASN A 5 10.940 -8.223 -6.217 1.00 0.00 O ATOM 81 ND2 ASN A 5 11.306 -6.374 -7.353 1.00 0.00 N ATOM 0 H ASN A 5 10.537 -7.724 -3.876 1.00 0.00 H new ATOM 0 HA ASN A 5 11.870 -5.306 -3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 5 12.975 -5.866 -5.464 1.00 0.00 H new ATOM 0 HB3 ASN A 5 12.724 -7.357 -4.578 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.796 -6.739 -8.157 1.00 0.00 H new ATOM 0 HD22 ASN A 5 11.718 -5.442 -7.391 1.00 0.00 H new ATOM 88 N GLY A 6 9.317 -4.343 -4.520 1.00 0.00 N ATOM 89 CA GLY A 6 8.671 -3.051 -4.744 1.00 0.00 C ATOM 90 C GLY A 6 9.029 -2.041 -3.639 1.00 0.00 C ATOM 91 O GLY A 6 9.348 -0.885 -3.916 1.00 0.00 O ATOM 0 H GLY A 6 8.678 -5.061 -4.179 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.975 -2.654 -5.713 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.590 -3.185 -4.779 1.00 0.00 H new ATOM 95 N VAL A 7 9.002 -2.479 -2.388 1.00 0.00 N ATOM 96 CA VAL A 7 9.705 -1.902 -1.258 1.00 0.00 C ATOM 97 C VAL A 7 11.222 -2.088 -1.401 1.00 0.00 C ATOM 98 O VAL A 7 11.696 -3.075 -1.963 1.00 0.00 O ATOM 99 CB VAL A 7 9.190 -2.626 0.010 1.00 0.00 C ATOM 100 CG1 VAL A 7 10.100 -2.546 1.221 1.00 0.00 C ATOM 101 CG2 VAL A 7 7.845 -2.044 0.393 1.00 0.00 C ATOM 0 H VAL A 7 8.454 -3.297 -2.122 1.00 0.00 H new ATOM 0 HA VAL A 7 9.519 -0.830 -1.200 1.00 0.00 H new ATOM 0 HB VAL A 7 9.138 -3.681 -0.261 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.647 -3.085 2.053 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.065 -2.994 0.982 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.244 -1.502 1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.472 -2.546 1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.954 -0.978 0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.140 -2.188 -0.426 1.00 0.00 H new ATOM 111 N HIS A 8 11.969 -1.165 -0.798 1.00 0.00 N ATOM 112 CA HIS A 8 13.405 -1.301 -0.544 1.00 0.00 C ATOM 113 C HIS A 8 13.737 -0.736 0.830 1.00 0.00 C ATOM 114 O HIS A 8 13.724 0.480 1.013 1.00 0.00 O ATOM 115 CB HIS A 8 14.235 -0.626 -1.656 1.00 0.00 C ATOM 116 CG HIS A 8 13.627 -0.709 -3.024 1.00 0.00 C ATOM 117 ND1 HIS A 8 12.719 0.211 -3.519 1.00 0.00 N ATOM 118 CD2 HIS A 8 13.709 -1.749 -3.902 1.00 0.00 C ATOM 119 CE1 HIS A 8 12.218 -0.274 -4.671 1.00 0.00 C ATOM 120 NE2 HIS A 8 12.819 -1.455 -4.932 1.00 0.00 N ATOM 0 H HIS A 8 11.585 -0.281 -0.464 1.00 0.00 H new ATOM 0 HA HIS A 8 13.668 -2.359 -0.554 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.378 0.424 -1.399 1.00 0.00 H new ATOM 0 HB3 HIS A 8 15.223 -1.085 -1.683 1.00 0.00 H new ATOM 0 HD1 HIS A 8 12.472 1.101 -3.087 1.00 0.00 H new ATOM 0 HD2 HIS A 8 14.337 -2.624 -3.816 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.464 0.200 -5.282 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.648 -2.038 -5.752 1.00 0.00 H new ATOM 129 N CYS A 9 14.023 -1.583 1.820 1.00 0.00 N ATOM 130 CA CYS A 9 14.671 -1.144 3.068 1.00 0.00 C ATOM 131 C CYS A 9 16.204 -1.024 2.867 1.00 0.00 C ATOM 132 O CYS A 9 16.754 -1.552 1.883 1.00 0.00 O ATOM 133 CB CYS A 9 14.316 -2.099 4.221 1.00 0.00 C ATOM 134 SG CYS A 9 12.549 -2.185 4.624 1.00 0.00 S ATOM 0 H CYS A 9 13.817 -2.581 1.786 1.00 0.00 H new ATOM 0 HA CYS A 9 14.297 -0.155 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.665 -3.100 3.965 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.862 -1.789 5.112 1.00 0.00 H new ATOM 139 N GLY A 10 16.882 -0.343 3.797 1.00 0.00 N ATOM 140 CA GLY A 10 18.318 -0.004 3.700 1.00 0.00 C ATOM 141 C GLY A 10 18.695 1.085 4.712 1.00 0.00 C ATOM 142 O GLY A 10 17.952 1.370 5.657 1.00 0.00 O ATOM 0 H GLY A 10 16.447 -0.003 4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.919 -0.896 3.879 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.547 0.337 2.691 1.00 0.00 H new ATOM 146 N LYS A 11 19.827 1.766 4.488 1.00 0.00 N ATOM 147 CA LYS A 11 20.238 3.016 5.171 1.00 0.00 C ATOM 148 C LYS A 11 19.401 4.222 4.719 1.00 0.00 C ATOM 149 O LYS A 11 19.931 5.320 4.529 1.00 0.00 O ATOM 150 CB LYS A 11 21.759 3.238 5.040 1.00 0.00 C ATOM 151 CG LYS A 11 22.604 2.102 5.659 1.00 0.00 C ATOM 152 CD LYS A 11 24.105 2.398 5.536 1.00 0.00 C ATOM 153 CE LYS A 11 24.579 3.588 6.388 1.00 0.00 C ATOM 154 NZ LYS A 11 26.054 3.740 6.334 1.00 0.00 N ATOM 0 H LYS A 11 20.513 1.455 3.801 1.00 0.00 H new ATOM 0 HA LYS A 11 20.030 2.907 6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 11 22.014 3.336 3.985 1.00 0.00 H new ATOM 0 HB3 LYS A 11 22.023 4.180 5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 11 22.340 1.979 6.709 1.00 0.00 H new ATOM 0 HG3 LYS A 11 22.374 1.161 5.160 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.665 1.510 5.827 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.342 2.596 4.490 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.104 4.503 6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.264 3.445 7.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 26.341 4.551 6.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 26.506 2.876 6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 26.351 3.900 5.350 1.00 0.00 H new ATOM 168 N HIS A 12 18.094 4.003 4.563 1.00 0.00 N ATOM 169 CA HIS A 12 17.067 4.971 4.176 1.00 0.00 C ATOM 170 C HIS A 12 15.856 4.887 5.134 1.00 0.00 C ATOM 171 O HIS A 12 16.022 5.150 6.329 1.00 0.00 O ATOM 172 CB HIS A 12 16.786 4.780 2.677 1.00 0.00 C ATOM 173 CG HIS A 12 18.005 5.017 1.819 1.00 0.00 C ATOM 174 ND1 HIS A 12 18.565 6.248 1.519 1.00 0.00 N ATOM 175 CD2 HIS A 12 18.776 4.042 1.246 1.00 0.00 C ATOM 176 CE1 HIS A 12 19.657 6.020 0.762 1.00 0.00 C ATOM 177 NE2 HIS A 12 19.818 4.680 0.598 1.00 0.00 N ATOM 0 H HIS A 12 17.697 3.076 4.715 1.00 0.00 H new ATOM 0 HA HIS A 12 17.392 6.005 4.288 1.00 0.00 H new ATOM 0 HB2 HIS A 12 16.419 3.768 2.507 1.00 0.00 H new ATOM 0 HB3 HIS A 12 15.993 5.463 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.603 2.977 1.291 1.00 0.00 H new ATOM 0 HE1 HIS A 12 20.302 6.782 0.351 1.00 0.00 H new ATOM 0 HE2 HIS A 12 20.574 4.225 0.087 1.00 0.00 H new ATOM 186 N SER A 13 14.667 4.547 4.633 1.00 0.00 N ATOM 187 CA SER A 13 13.402 4.668 5.374 1.00 0.00 C ATOM 188 C SER A 13 12.434 3.459 5.203 1.00 0.00 C ATOM 189 O SER A 13 11.333 3.502 5.754 1.00 0.00 O ATOM 190 CB SER A 13 12.686 5.970 4.964 1.00 0.00 C ATOM 191 OG SER A 13 13.541 7.103 5.163 1.00 0.00 O ATOM 0 H SER A 13 14.550 4.175 3.690 1.00 0.00 H new ATOM 0 HA SER A 13 13.673 4.684 6.430 1.00 0.00 H new ATOM 0 HB2 SER A 13 12.388 5.913 3.917 1.00 0.00 H new ATOM 0 HB3 SER A 13 11.774 6.089 5.549 1.00 0.00 H new ATOM 0 HG SER A 13 13.070 7.920 4.896 1.00 0.00 H new ATOM 197 N CYS A 14 12.820 2.420 4.454 1.00 0.00 N ATOM 198 CA CYS A 14 11.930 1.423 3.849 1.00 0.00 C ATOM 199 C CYS A 14 11.004 2.108 2.839 1.00 0.00 C ATOM 200 O CYS A 14 9.914 2.564 3.173 1.00 0.00 O ATOM 201 CB CYS A 14 11.186 0.567 4.877 1.00 0.00 C ATOM 202 SG CYS A 14 12.197 -0.589 5.845 1.00 0.00 S ATOM 0 H CYS A 14 13.802 2.244 4.244 1.00 0.00 H new ATOM 0 HA CYS A 14 12.545 0.702 3.310 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.672 1.234 5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.418 -0.004 4.355 1.00 0.00 H new ATOM 207 N THR A 15 11.491 2.235 1.602 1.00 0.00 N ATOM 208 CA THR A 15 10.821 2.924 0.506 1.00 0.00 C ATOM 209 C THR A 15 9.612 2.144 -0.008 1.00 0.00 C ATOM 210 O THR A 15 9.358 1.006 0.393 1.00 0.00 O ATOM 211 CB THR A 15 11.799 3.132 -0.650 1.00 0.00 C ATOM 212 OG1 THR A 15 12.219 1.895 -1.178 1.00 0.00 O ATOM 213 CG2 THR A 15 13.030 3.947 -0.282 1.00 0.00 C ATOM 0 H THR A 15 12.394 1.846 1.331 1.00 0.00 H new ATOM 0 HA THR A 15 10.472 3.882 0.892 1.00 0.00 H new ATOM 0 HB THR A 15 11.242 3.702 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.731 1.407 -0.500 1.00 0.00 H new ATOM 0 HG21 THR A 15 13.673 4.049 -1.156 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.723 4.935 0.060 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.577 3.441 0.514 1.00 0.00 H new ATOM 221 N VAL A 16 8.802 2.744 -0.880 1.00 0.00 N ATOM 222 CA VAL A 16 7.387 2.375 -1.093 1.00 0.00 C ATOM 223 C VAL A 16 7.116 1.486 -2.315 1.00 0.00 C ATOM 224 O VAL A 16 7.198 1.905 -3.473 1.00 0.00 O ATOM 225 CB VAL A 16 6.526 3.672 -1.111 1.00 0.00 C ATOM 226 CG1 VAL A 16 5.116 3.502 -1.653 1.00 0.00 C ATOM 227 CG2 VAL A 16 6.409 4.207 0.316 1.00 0.00 C ATOM 0 H VAL A 16 9.109 3.515 -1.473 1.00 0.00 H new ATOM 0 HA VAL A 16 7.099 1.739 -0.256 1.00 0.00 H new ATOM 0 HB VAL A 16 7.043 4.354 -1.786 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.597 4.460 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL A 16 5.162 3.145 -2.682 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.576 2.779 -1.042 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.808 5.116 0.316 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.933 3.457 0.948 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.403 4.430 0.704 1.00 0.00 H new ATOM 237 N ASP A 17 6.648 0.273 -2.014 1.00 0.00 N ATOM 238 CA ASP A 17 5.330 -0.198 -2.469 1.00 0.00 C ATOM 239 C ASP A 17 4.241 -0.084 -1.369 1.00 0.00 C ATOM 240 O ASP A 17 3.059 0.080 -1.685 1.00 0.00 O ATOM 241 CB ASP A 17 5.464 -1.651 -2.955 1.00 0.00 C ATOM 242 CG ASP A 17 4.208 -2.138 -3.685 1.00 0.00 C ATOM 243 OD1 ASP A 17 4.007 -1.755 -4.859 1.00 0.00 O ATOM 244 OD2 ASP A 17 3.456 -2.947 -3.086 1.00 0.00 O ATOM 0 H ASP A 17 7.162 -0.407 -1.454 1.00 0.00 H new ATOM 0 HA ASP A 17 5.003 0.444 -3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.323 -1.731 -3.621 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.661 -2.300 -2.102 1.00 0.00 H new ATOM 249 N TRP A 18 4.628 -0.074 -0.088 1.00 0.00 N ATOM 250 CA TRP A 18 3.708 -0.094 1.063 1.00 0.00 C ATOM 251 C TRP A 18 2.736 1.111 1.101 1.00 0.00 C ATOM 252 O TRP A 18 1.542 0.929 1.327 1.00 0.00 O ATOM 253 CB TRP A 18 4.514 -0.218 2.357 1.00 0.00 C ATOM 254 CG TRP A 18 5.367 0.951 2.775 1.00 0.00 C ATOM 255 CD1 TRP A 18 6.691 1.137 2.507 1.00 0.00 C ATOM 256 CD2 TRP A 18 4.984 2.114 3.588 1.00 0.00 C ATOM 257 NE1 TRP A 18 7.139 2.298 3.101 1.00 0.00 N ATOM 258 CE2 TRP A 18 6.125 2.960 3.735 1.00 0.00 C ATOM 259 CE3 TRP A 18 3.777 2.554 4.175 1.00 0.00 C ATOM 260 CZ2 TRP A 18 6.076 4.174 4.432 1.00 0.00 C ATOM 261 CZ3 TRP A 18 3.716 3.788 4.843 1.00 0.00 C ATOM 262 CH2 TRP A 18 4.855 4.598 4.982 1.00 0.00 C ATOM 0 H TRP A 18 5.610 -0.051 0.187 1.00 0.00 H new ATOM 0 HA TRP A 18 3.065 -0.967 0.953 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.815 -0.427 3.167 1.00 0.00 H new ATOM 0 HB3 TRP A 18 5.163 -1.088 2.263 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.301 0.471 1.915 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.106 2.622 3.071 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.893 1.936 4.110 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.965 4.776 4.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.776 4.120 5.258 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.793 5.539 5.508 1.00 0.00 H new ATOM 273 N GLY A 19 3.226 2.317 0.838 1.00 0.00 N ATOM 274 CA GLY A 19 2.411 3.524 0.811 1.00 0.00 C ATOM 275 C GLY A 19 1.490 3.650 -0.404 1.00 0.00 C ATOM 276 O GLY A 19 0.515 4.392 -0.367 1.00 0.00 O ATOM 0 H GLY A 19 4.211 2.485 0.635 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.803 3.555 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.070 4.391 0.841 1.00 0.00 H new ATOM 280 N THR A 20 1.726 2.869 -1.472 1.00 0.00 N ATOM 281 CA THR A 20 0.771 2.697 -2.584 1.00 0.00 C ATOM 282 C THR A 20 -0.412 1.813 -2.164 1.00 0.00 C ATOM 283 O THR A 20 -1.559 2.171 -2.429 1.00 0.00 O ATOM 284 CB THR A 20 1.454 2.074 -3.823 1.00 0.00 C ATOM 285 OG1 THR A 20 2.636 2.783 -4.141 1.00 0.00 O ATOM 286 CG2 THR A 20 0.567 2.121 -5.074 1.00 0.00 C ATOM 0 H THR A 20 2.588 2.336 -1.590 1.00 0.00 H new ATOM 0 HA THR A 20 0.404 3.690 -2.844 1.00 0.00 H new ATOM 0 HB THR A 20 1.659 1.037 -3.558 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.060 2.377 -4.926 1.00 0.00 H new ATOM 0 HG21 THR A 20 1.097 1.670 -5.913 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.354 1.569 -4.888 1.00 0.00 H new ATOM 0 HG23 THR A 20 0.327 3.157 -5.311 1.00 0.00 H new ATOM 294 N ALA A 21 -0.159 0.729 -1.417 1.00 0.00 N ATOM 295 CA ALA A 21 -1.188 -0.135 -0.853 1.00 0.00 C ATOM 296 C ALA A 21 -2.132 0.637 0.092 1.00 0.00 C ATOM 297 O ALA A 21 -3.343 0.653 -0.146 1.00 0.00 O ATOM 298 CB ALA A 21 -0.526 -1.340 -0.170 1.00 0.00 C ATOM 0 H ALA A 21 0.788 0.428 -1.187 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.820 -0.506 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.295 -1.987 0.252 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.056 -1.899 -0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.132 -0.991 0.626 1.00 0.00 H new ATOM 304 N ILE A 22 -1.606 1.335 1.118 1.00 0.00 N ATOM 305 CA ILE A 22 -2.425 2.182 1.987 1.00 0.00 C ATOM 306 C ILE A 22 -2.969 3.419 1.266 1.00 0.00 C ATOM 307 O ILE A 22 -4.053 3.897 1.605 1.00 0.00 O ATOM 308 CB ILE A 22 -1.695 2.621 3.281 1.00 0.00 C ATOM 309 CG1 ILE A 22 -0.323 3.280 3.066 1.00 0.00 C ATOM 310 CG2 ILE A 22 -1.596 1.438 4.253 1.00 0.00 C ATOM 311 CD1 ILE A 22 0.080 4.241 4.182 1.00 0.00 C ATOM 0 H ILE A 22 -0.615 1.324 1.360 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.263 1.546 2.271 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.309 3.412 3.713 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.434 2.501 2.979 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.334 3.821 2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.082 1.755 5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.598 1.090 4.506 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -1.038 0.627 3.784 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.059 4.666 3.960 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.656 5.042 4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.125 3.702 5.128 1.00 0.00 H new ATOM 323 N GLY A 23 -2.302 3.901 0.212 1.00 0.00 N ATOM 324 CA GLY A 23 -2.803 4.959 -0.678 1.00 0.00 C ATOM 325 C GLY A 23 -4.139 4.555 -1.346 1.00 0.00 C ATOM 326 O GLY A 23 -5.110 5.304 -1.270 1.00 0.00 O ATOM 0 H GLY A 23 -1.378 3.560 -0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.943 5.878 -0.109 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.060 5.171 -1.447 1.00 0.00 H new ATOM 330 N CYS A 24 -4.180 3.362 -1.948 1.00 0.00 N ATOM 331 CA CYS A 24 -5.414 2.745 -2.464 1.00 0.00 C ATOM 332 C CYS A 24 -6.475 2.612 -1.360 1.00 0.00 C ATOM 333 O CYS A 24 -7.464 3.342 -1.389 1.00 0.00 O ATOM 334 CB CYS A 24 -5.135 1.373 -3.103 1.00 0.00 C ATOM 335 SG CYS A 24 -4.048 1.354 -4.549 1.00 0.00 S ATOM 0 H CYS A 24 -3.350 2.788 -2.094 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.803 3.407 -3.238 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.699 0.726 -2.342 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.089 0.931 -3.389 1.00 0.00 H new ATOM 340 N ILE A 25 -6.275 1.721 -0.380 1.00 0.00 N ATOM 341 CA ILE A 25 -7.267 1.384 0.665 1.00 0.00 C ATOM 342 C ILE A 25 -7.794 2.645 1.365 1.00 0.00 C ATOM 343 O ILE A 25 -8.997 2.779 1.562 1.00 0.00 O ATOM 344 CB ILE A 25 -6.700 0.338 1.663 1.00 0.00 C ATOM 345 CG1 ILE A 25 -6.857 -1.114 1.144 1.00 0.00 C ATOM 346 CG2 ILE A 25 -7.395 0.389 3.039 1.00 0.00 C ATOM 347 CD1 ILE A 25 -5.990 -1.472 -0.077 1.00 0.00 C ATOM 0 H ILE A 25 -5.403 1.200 -0.284 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.125 0.919 0.179 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.647 0.602 1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.615 -1.801 1.955 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -7.903 -1.280 0.888 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.958 -0.364 3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.259 1.377 3.479 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.460 0.190 2.917 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -6.173 -2.508 -0.362 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -6.245 -0.816 -0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.937 -1.345 0.175 1.00 0.00 H new ATOM 359 N GLY A 26 -6.932 3.612 1.692 1.00 0.00 N ATOM 360 CA GLY A 26 -7.324 4.876 2.309 1.00 0.00 C ATOM 361 C GLY A 26 -8.315 5.702 1.471 1.00 0.00 C ATOM 362 O GLY A 26 -9.431 5.994 1.906 1.00 0.00 O ATOM 0 H GLY A 26 -5.928 3.534 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.770 4.670 3.282 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.430 5.473 2.488 1.00 0.00 H new ATOM 366 N ASN A 27 -7.920 6.054 0.241 1.00 0.00 N ATOM 367 CA ASN A 27 -8.755 6.819 -0.691 1.00 0.00 C ATOM 368 C ASN A 27 -10.018 6.053 -1.120 1.00 0.00 C ATOM 369 O ASN A 27 -11.141 6.577 -1.051 1.00 0.00 O ATOM 370 CB ASN A 27 -7.867 7.177 -1.904 1.00 0.00 C ATOM 371 CG ASN A 27 -8.627 7.933 -2.985 1.00 0.00 C ATOM 372 OD1 ASN A 27 -9.046 9.060 -2.801 1.00 0.00 O ATOM 373 ND2 ASN A 27 -8.849 7.348 -4.140 1.00 0.00 N ATOM 0 H ASN A 27 -7.004 5.813 -0.138 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.124 7.720 -0.201 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.025 7.782 -1.567 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.453 6.262 -2.329 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -9.367 7.839 -4.869 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.503 6.403 -4.308 1.00 0.00 H new ATOM 380 N ASN A 28 -9.850 4.815 -1.588 1.00 0.00 N ATOM 381 CA ASN A 28 -10.927 3.970 -2.089 1.00 0.00 C ATOM 382 C ASN A 28 -11.944 3.627 -0.981 1.00 0.00 C ATOM 383 O ASN A 28 -13.152 3.695 -1.226 1.00 0.00 O ATOM 384 CB ASN A 28 -10.354 2.692 -2.711 1.00 0.00 C ATOM 385 CG ASN A 28 -9.573 2.907 -4.016 1.00 0.00 C ATOM 386 OD1 ASN A 28 -8.405 2.585 -4.145 1.00 0.00 O ATOM 387 ND2 ASN A 28 -10.217 3.360 -5.064 1.00 0.00 N ATOM 0 H ASN A 28 -8.936 4.364 -1.629 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.459 4.529 -2.859 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.697 2.214 -1.985 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.173 1.999 -2.904 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -9.740 3.436 -5.962 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -11.195 3.636 -4.981 1.00 0.00 H new ATOM 394 N ALA A 29 -11.519 3.331 0.251 1.00 0.00 N ATOM 395 CA ALA A 29 -12.470 3.180 1.360 1.00 0.00 C ATOM 396 C ALA A 29 -13.145 4.484 1.746 1.00 0.00 C ATOM 397 O ALA A 29 -14.322 4.444 2.054 1.00 0.00 O ATOM 398 CB ALA A 29 -11.877 2.555 2.612 1.00 0.00 C ATOM 0 H ALA A 29 -10.541 3.193 0.505 1.00 0.00 H new ATOM 0 HA ALA A 29 -13.212 2.491 0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.646 2.480 3.381 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.500 1.559 2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -11.059 3.176 2.976 1.00 0.00 H new ATOM 404 N ALA A 30 -12.452 5.622 1.747 1.00 0.00 N ATOM 405 CA ALA A 30 -13.103 6.882 2.087 1.00 0.00 C ATOM 406 C ALA A 30 -14.244 7.250 1.114 1.00 0.00 C ATOM 407 O ALA A 30 -15.182 7.964 1.502 1.00 0.00 O ATOM 408 CB ALA A 30 -12.067 8.017 2.183 1.00 0.00 C ATOM 0 H ALA A 30 -11.460 5.696 1.521 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.567 6.746 3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.571 8.949 2.437 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.336 7.778 2.955 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.560 8.129 1.225 1.00 0.00 H new ATOM 414 N ALA A 31 -14.219 6.750 -0.127 1.00 0.00 N ATOM 415 CA ALA A 31 -15.359 6.792 -1.050 1.00 0.00 C ATOM 416 C ALA A 31 -16.487 5.779 -0.718 1.00 0.00 C ATOM 417 O ALA A 31 -17.671 6.125 -0.777 1.00 0.00 O ATOM 418 CB ALA A 31 -14.846 6.545 -2.472 1.00 0.00 C ATOM 0 H ALA A 31 -13.395 6.299 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 31 -15.810 7.779 -0.950 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.682 6.573 -3.171 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.125 7.318 -2.738 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.365 5.568 -2.521 1.00 0.00 H new ATOM 424 N ASN A 32 -16.122 4.551 -0.326 1.00 0.00 N ATOM 425 CA ASN A 32 -17.048 3.452 0.018 1.00 0.00 C ATOM 426 C ASN A 32 -17.752 3.621 1.376 1.00 0.00 C ATOM 427 O ASN A 32 -18.933 3.268 1.511 1.00 0.00 O ATOM 428 CB ASN A 32 -16.302 2.112 -0.073 1.00 0.00 C ATOM 429 CG ASN A 32 -16.226 1.609 -1.506 1.00 0.00 C ATOM 430 OD1 ASN A 32 -17.128 0.961 -2.008 1.00 0.00 O ATOM 431 ND2 ASN A 32 -15.157 1.892 -2.205 1.00 0.00 N ATOM 0 H ASN A 32 -15.142 4.281 -0.235 1.00 0.00 H new ATOM 0 HA ASN A 32 -17.857 3.475 -0.712 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.294 2.228 0.326 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -16.807 1.371 0.547 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -15.079 1.570 -3.170 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -14.402 2.434 -1.785 1.00 0.00 H new ATOM 438 N TRP A 33 -17.008 4.055 2.389 1.00 0.00 N ATOM 439 CA TRP A 33 -17.143 3.726 3.822 1.00 0.00 C ATOM 440 C TRP A 33 -15.906 4.287 4.584 1.00 0.00 C ATOM 441 O TRP A 33 -15.741 5.502 4.715 1.00 0.00 O ATOM 442 CB TRP A 33 -17.256 2.189 3.936 1.00 0.00 C ATOM 443 CG TRP A 33 -17.291 1.524 5.291 1.00 0.00 C ATOM 444 CD1 TRP A 33 -17.117 0.195 5.488 1.00 0.00 C ATOM 445 CD2 TRP A 33 -17.507 2.070 6.628 1.00 0.00 C ATOM 446 NE1 TRP A 33 -17.241 -0.105 6.827 1.00 0.00 N ATOM 447 CE2 TRP A 33 -17.480 1.009 7.585 1.00 0.00 C ATOM 448 CE3 TRP A 33 -17.635 3.375 7.139 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -17.649 1.233 8.959 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -17.816 3.624 8.508 1.00 0.00 C ATOM 451 CH2 TRP A 33 -17.836 2.554 9.413 1.00 0.00 C ATOM 0 H TRP A 33 -16.232 4.697 2.227 1.00 0.00 H new ATOM 0 HA TRP A 33 -18.031 4.176 4.267 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -18.162 1.893 3.408 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.415 1.763 3.389 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -16.911 -0.524 4.709 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -17.164 -1.048 7.209 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -17.593 4.211 6.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -17.636 0.408 9.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -17.939 4.636 8.863 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -17.996 2.743 10.464 1.00 0.00 H new ATOM 462 N ALA A 34 -15.069 3.391 5.121 1.00 0.00 N ATOM 463 CA ALA A 34 -13.916 3.549 6.020 1.00 0.00 C ATOM 464 C ALA A 34 -12.950 2.364 5.822 1.00 0.00 C ATOM 465 O ALA A 34 -11.743 2.561 5.707 1.00 0.00 O ATOM 466 CB ALA A 34 -14.404 3.618 7.466 1.00 0.00 C ATOM 0 H ALA A 34 -15.203 2.403 4.906 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.386 4.473 5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.550 3.735 8.133 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -15.075 4.469 7.583 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -14.935 2.699 7.715 1.00 0.00 H new ATOM 472 N THR A 35 -13.502 1.147 5.634 1.00 0.00 N ATOM 473 CA THR A 35 -12.950 0.024 4.876 1.00 0.00 C ATOM 474 C THR A 35 -14.045 -0.793 4.193 1.00 0.00 C ATOM 475 O THR A 35 -14.433 -1.871 4.644 1.00 0.00 O ATOM 476 CB THR A 35 -12.047 -0.906 5.726 1.00 0.00 C ATOM 477 OG1 THR A 35 -12.645 -1.230 6.964 1.00 0.00 O ATOM 478 CG2 THR A 35 -10.660 -0.333 6.012 1.00 0.00 C ATOM 0 H THR A 35 -14.409 0.916 6.040 1.00 0.00 H new ATOM 0 HA THR A 35 -12.319 0.477 4.112 1.00 0.00 H new ATOM 0 HB THR A 35 -11.930 -1.798 5.110 1.00 0.00 H new ATOM 0 HG1 THR A 35 -13.525 -1.632 6.807 1.00 0.00 H new ATOM 0 HG21 THR A 35 -10.090 -1.043 6.611 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.140 -0.152 5.071 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.759 0.605 6.558 1.00 0.00 H new ATOM 486 N GLY A 36 -14.517 -0.317 3.026 1.00 0.00 N ATOM 487 CA GLY A 36 -14.975 -1.263 2.014 1.00 0.00 C ATOM 488 C GLY A 36 -16.377 -1.810 2.260 1.00 0.00 C ATOM 489 O GLY A 36 -16.561 -3.007 2.497 1.00 0.00 O ATOM 0 H GLY A 36 -14.587 0.669 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -14.953 -0.775 1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.274 -2.097 1.968 1.00 0.00 H new ATOM 493 N GLY A 37 -17.380 -0.956 2.071 1.00 0.00 N ATOM 494 CA GLY A 37 -18.697 -1.372 1.570 1.00 0.00 C ATOM 495 C GLY A 37 -18.632 -2.055 0.178 1.00 0.00 C ATOM 496 O GLY A 37 -19.635 -2.587 -0.286 1.00 0.00 O ATOM 0 H GLY A 37 -17.308 0.044 2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -19.150 -2.059 2.284 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -19.348 -0.500 1.510 1.00 0.00 H new ATOM 500 N ASN A 38 -17.451 -2.068 -0.456 1.00 0.00 N ATOM 501 CA ASN A 38 -17.113 -2.921 -1.601 1.00 0.00 C ATOM 502 C ASN A 38 -15.600 -3.255 -1.629 1.00 0.00 C ATOM 503 O ASN A 38 -14.850 -2.763 -0.787 1.00 0.00 O ATOM 504 CB ASN A 38 -17.545 -2.188 -2.890 1.00 0.00 C ATOM 505 CG ASN A 38 -17.525 -3.035 -4.166 1.00 0.00 C ATOM 506 OD1 ASN A 38 -17.581 -4.250 -4.141 1.00 0.00 O ATOM 507 ND2 ASN A 38 -17.395 -2.405 -5.315 1.00 0.00 N ATOM 0 H ASN A 38 -16.679 -1.463 -0.175 1.00 0.00 H new ATOM 0 HA ASN A 38 -17.640 -3.871 -1.519 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -18.554 -1.801 -2.747 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -16.891 -1.328 -3.035 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -17.341 -2.936 -6.184 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -17.348 -1.386 -5.336 1.00 0.00 H new ATOM 514 N ALA A 39 -15.151 -4.046 -2.605 1.00 0.00 N ATOM 515 CA ALA A 39 -13.729 -4.320 -2.915 1.00 0.00 C ATOM 516 C ALA A 39 -13.375 -4.146 -4.423 1.00 0.00 C ATOM 517 O ALA A 39 -12.232 -3.847 -4.785 1.00 0.00 O ATOM 518 CB ALA A 39 -13.381 -5.725 -2.423 1.00 0.00 C ATOM 0 H ALA A 39 -15.787 -4.538 -3.232 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.125 -3.577 -2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.336 -5.940 -2.645 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -13.543 -5.784 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.016 -6.454 -2.926 1.00 0.00 H new ATOM 524 N GLY A 40 -14.373 -4.191 -5.318 1.00 0.00 N ATOM 525 CA GLY A 40 -14.255 -3.829 -6.734 1.00 0.00 C ATOM 526 C GLY A 40 -13.985 -2.340 -7.009 1.00 0.00 C ATOM 527 O GLY A 40 -14.249 -1.866 -8.118 1.00 0.00 O ATOM 0 H GLY A 40 -15.315 -4.491 -5.065 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -13.450 -4.416 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.175 -4.115 -7.244 1.00 0.00 H new ATOM 531 N TRP A 41 -13.471 -1.581 -6.032 1.00 0.00 N ATOM 532 CA TRP A 41 -12.928 -0.230 -6.196 1.00 0.00 C ATOM 533 C TRP A 41 -11.818 -0.180 -7.260 1.00 0.00 C ATOM 534 O TRP A 41 -11.825 0.681 -8.148 1.00 0.00 O ATOM 535 CB TRP A 41 -12.431 0.286 -4.827 1.00 0.00 C ATOM 536 CG TRP A 41 -11.259 -0.348 -4.107 1.00 0.00 C ATOM 537 CD1 TRP A 41 -9.957 -0.264 -4.467 1.00 0.00 C ATOM 538 CD2 TRP A 41 -11.221 -0.954 -2.766 1.00 0.00 C ATOM 539 NE1 TRP A 41 -9.147 -0.750 -3.469 1.00 0.00 N ATOM 540 CE2 TRP A 41 -9.872 -1.245 -2.412 1.00 0.00 C ATOM 541 CE3 TRP A 41 -12.185 -1.199 -1.758 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -9.502 -1.856 -1.212 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -11.813 -1.716 -0.512 1.00 0.00 C ATOM 544 CH2 TRP A 41 -10.490 -2.090 -0.240 1.00 0.00 C ATOM 0 H TRP A 41 -13.421 -1.907 -5.067 1.00 0.00 H new ATOM 0 HA TRP A 41 -13.721 0.425 -6.557 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -12.186 1.340 -4.959 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -13.281 0.239 -4.146 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -9.604 0.130 -5.408 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -8.128 -0.744 -3.508 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -13.225 -0.983 -1.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -8.476 -2.143 -1.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -12.562 -1.829 0.257 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -10.233 -2.551 0.702 1.00 0.00 H new ATOM 555 N ASN A 42 -10.931 -1.169 -7.148 1.00 0.00 N ATOM 556 CA ASN A 42 -9.684 -1.501 -7.848 1.00 0.00 C ATOM 557 C ASN A 42 -8.719 -2.325 -6.949 1.00 0.00 C ATOM 558 O ASN A 42 -7.514 -2.323 -7.227 1.00 0.00 O ATOM 559 CB ASN A 42 -9.020 -0.277 -8.545 1.00 0.00 C ATOM 560 CG ASN A 42 -8.569 0.861 -7.634 1.00 0.00 C ATOM 561 OD1 ASN A 42 -9.071 1.979 -7.641 1.00 0.00 O ATOM 562 ND2 ASN A 42 -7.588 0.630 -6.796 1.00 0.00 N ATOM 0 H ASN A 42 -11.104 -1.880 -6.438 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.953 -2.158 -8.675 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.154 -0.631 -9.104 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.725 0.126 -9.272 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.263 1.370 -6.174 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.149 -0.290 -6.766 1.00 0.00 H new ATOM 569 N LYS A 43 -9.223 -2.989 -5.874 1.00 0.00 N ATOM 570 CA LYS A 43 -8.461 -3.706 -4.802 1.00 0.00 C ATOM 571 C LYS A 43 -6.983 -4.006 -5.097 1.00 0.00 C ATOM 572 O LYS A 43 -6.635 -5.002 -5.741 1.00 0.00 O ATOM 573 CB LYS A 43 -9.224 -4.947 -4.354 1.00 0.00 C ATOM 574 CG LYS A 43 -9.619 -5.889 -5.495 1.00 0.00 C ATOM 575 CD LYS A 43 -10.545 -6.995 -4.963 1.00 0.00 C ATOM 576 CE LYS A 43 -10.902 -8.028 -6.032 1.00 0.00 C ATOM 577 NZ LYS A 43 -9.722 -8.830 -6.462 1.00 0.00 N ATOM 0 H LYS A 43 -10.230 -3.044 -5.719 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.397 -2.994 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.612 -5.497 -3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -10.126 -4.635 -3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -10.122 -5.329 -6.283 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.727 -6.331 -5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.061 -7.497 -4.125 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.460 -6.544 -4.579 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.671 -8.697 -5.645 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -11.327 -7.520 -6.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.031 -9.582 -7.110 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.041 -8.212 -6.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.269 -9.256 -5.628 1.00 0.00 H new ATOM 591 N CYS A 44 -6.121 -3.094 -4.631 1.00 0.00 N ATOM 592 CA CYS A 44 -4.763 -3.026 -5.136 1.00 0.00 C ATOM 593 C CYS A 44 -3.904 -4.253 -4.752 1.00 0.00 C ATOM 594 O CYS A 44 -3.123 -4.718 -5.622 1.00 0.00 O ATOM 595 CB CYS A 44 -4.099 -1.714 -4.700 1.00 0.00 C ATOM 596 SG CYS A 44 -4.735 -0.260 -5.562 1.00 0.00 S ATOM 597 OXT CYS A 44 -3.989 -4.719 -3.593 1.00 0.00 O ATOM 0 H CYS A 44 -6.345 -2.405 -3.913 1.00 0.00 H new ATOM 0 HA CYS A 44 -4.827 -3.045 -6.224 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -4.243 -1.582 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -3.025 -1.786 -4.870 1.00 0.00 H new TER 602 CYS A 44