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 5 ASN : amide:sc= 0.826 K(o=1.6,f=-0.014) USER MOD Set 1.2: A 20 THR OG1 : rot 99:sc= 0.737 USER MOD Set 2.1: A 1 LYS NZ :NH3+ 167:sc= 0.572 (180deg=0.0546) USER MOD Set 2.2: A 2 TYR OH : rot 180:sc= 0.492 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= 0.458 K(o=0.46,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.57 K(o=0.57,f=0) USER MOD Single : A 32 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.9 K(o=0.9,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.173 K(o=0.17,f=-1.9!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.016 3.904 3.748 0.01 0.01 N ATOM 2 CA LYS A 1 16.592 3.533 3.961 1.00 0.00 C ATOM 3 C LYS A 1 15.845 4.533 4.872 1.00 0.00 C ATOM 4 O LYS A 1 15.342 4.178 5.945 1.00 0.00 O ATOM 5 CB LYS A 1 16.433 2.058 4.402 1.00 0.00 C ATOM 6 CG LYS A 1 17.417 1.493 5.443 1.00 0.00 C ATOM 7 CD LYS A 1 17.428 2.162 6.821 1.00 0.00 C ATOM 8 CE LYS A 1 18.407 1.404 7.736 1.00 0.00 C ATOM 9 NZ LYS A 1 18.511 2.069 9.065 1.00 0.00 N ATOM 0 H1 LYS A 1 18.469 3.201 3.131 0.01 0.01 H new ATOM 0 H2 LYS A 1 18.067 4.842 3.301 0.01 0.01 H new ATOM 0 H3 LYS A 1 18.509 3.930 4.664 0.01 0.01 H new ATOM 0 HA LYS A 1 16.099 3.608 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.425 1.937 4.799 1.00 0.00 H new ATOM 0 HB3 LYS A 1 16.501 1.436 3.510 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.194 0.435 5.581 1.00 0.00 H new ATOM 0 HG3 LYS A 1 18.423 1.555 5.028 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.728 3.206 6.731 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.427 2.154 7.252 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.070 0.375 7.864 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.390 1.361 7.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.993 1.435 9.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.054 2.951 8.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.558 2.286 9.420 1.00 0.00 H new ATOM 25 N TYR A 2 15.746 5.791 4.433 1.00 0.00 N ATOM 26 CA TYR A 2 15.204 6.926 5.226 1.00 0.00 C ATOM 27 C TYR A 2 14.176 7.811 4.485 1.00 0.00 C ATOM 28 O TYR A 2 13.856 8.915 4.948 1.00 0.00 O ATOM 29 CB TYR A 2 16.406 7.741 5.746 1.00 0.00 C ATOM 30 CG TYR A 2 17.404 6.915 6.525 1.00 0.00 C ATOM 31 CD1 TYR A 2 17.030 6.344 7.765 1.00 0.00 C ATOM 32 CD2 TYR A 2 18.690 6.680 5.999 1.00 0.00 C ATOM 33 CE1 TYR A 2 17.968 5.589 8.500 1.00 0.00 C ATOM 34 CE2 TYR A 2 19.620 5.905 6.715 1.00 0.00 C ATOM 35 CZ TYR A 2 19.256 5.365 7.971 1.00 0.00 C ATOM 36 OH TYR A 2 20.141 4.589 8.655 1.00 0.00 O ATOM 0 H TYR A 2 16.044 6.067 3.497 1.00 0.00 H new ATOM 0 HA TYR A 2 14.621 6.514 6.050 1.00 0.00 H new ATOM 0 HB2 TYR A 2 16.913 8.206 4.900 1.00 0.00 H new ATOM 0 HB3 TYR A 2 16.040 8.548 6.381 1.00 0.00 H new ATOM 0 HD1 TYR A 2 16.030 6.486 8.147 1.00 0.00 H new ATOM 0 HD2 TYR A 2 18.963 7.097 5.041 1.00 0.00 H new ATOM 0 HE1 TYR A 2 17.701 5.184 9.465 1.00 0.00 H new ATOM 0 HE2 TYR A 2 20.604 5.724 6.309 1.00 0.00 H new ATOM 0 HH TYR A 2 20.982 4.533 8.155 1.00 0.00 H new ATOM 46 N TYR A 3 13.654 7.335 3.352 1.00 0.00 N ATOM 47 CA TYR A 3 12.717 8.008 2.436 1.00 0.00 C ATOM 48 C TYR A 3 11.511 8.681 3.131 1.00 0.00 C ATOM 49 O TYR A 3 11.298 9.887 2.958 1.00 0.00 O ATOM 50 CB TYR A 3 12.254 6.959 1.405 1.00 0.00 C ATOM 51 CG TYR A 3 10.999 7.323 0.642 1.00 0.00 C ATOM 52 CD1 TYR A 3 11.041 8.196 -0.466 1.00 0.00 C ATOM 53 CD2 TYR A 3 9.771 6.804 1.065 1.00 0.00 C ATOM 54 CE1 TYR A 3 9.857 8.532 -1.139 1.00 0.00 C ATOM 55 CE2 TYR A 3 8.570 7.164 0.431 1.00 0.00 C ATOM 56 CZ TYR A 3 8.621 8.029 -0.681 1.00 0.00 C ATOM 57 OH TYR A 3 7.463 8.395 -1.291 1.00 0.00 O ATOM 0 H TYR A 3 13.890 6.399 3.022 1.00 0.00 H new ATOM 0 HA TYR A 3 13.242 8.837 1.960 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.060 6.793 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 3 12.086 6.014 1.921 1.00 0.00 H new ATOM 0 HD1 TYR A 3 11.984 8.605 -0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 3 9.746 6.113 1.895 1.00 0.00 H new ATOM 0 HE1 TYR A 3 9.892 9.175 -2.006 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.624 6.785 0.789 1.00 0.00 H new ATOM 0 HH TYR A 3 6.707 7.955 -0.849 1.00 0.00 H new ATOM 67 N GLY A 4 10.729 7.931 3.919 1.00 0.00 N ATOM 68 CA GLY A 4 9.505 8.386 4.604 1.00 0.00 C ATOM 69 C GLY A 4 8.439 7.284 4.728 1.00 0.00 C ATOM 70 O GLY A 4 8.592 6.184 4.175 1.00 0.00 O ATOM 0 H GLY A 4 10.938 6.950 4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.765 8.746 5.600 1.00 0.00 H new ATOM 0 HA3 GLY A 4 9.084 9.231 4.060 1.00 0.00 H new ATOM 74 N ASN A 5 7.350 7.537 5.478 1.00 0.00 N ATOM 75 CA ASN A 5 6.231 6.632 5.858 1.00 0.00 C ATOM 76 C ASN A 5 6.620 5.368 6.660 1.00 0.00 C ATOM 77 O ASN A 5 5.800 4.820 7.399 1.00 0.00 O ATOM 78 CB ASN A 5 5.410 6.312 4.580 1.00 0.00 C ATOM 79 CG ASN A 5 4.266 5.341 4.836 1.00 0.00 C ATOM 80 OD1 ASN A 5 4.332 4.150 4.546 1.00 0.00 O ATOM 81 ND2 ASN A 5 3.168 5.810 5.384 1.00 0.00 N ATOM 0 H ASN A 5 7.211 8.466 5.874 1.00 0.00 H new ATOM 0 HA ASN A 5 5.618 7.169 6.582 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.008 7.239 4.171 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.074 5.892 3.824 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.381 5.186 5.564 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.102 6.798 5.629 1.00 0.00 H new ATOM 88 N GLY A 6 7.877 4.937 6.550 1.00 0.00 N ATOM 89 CA GLY A 6 8.451 3.690 7.067 1.00 0.00 C ATOM 90 C GLY A 6 8.888 2.733 5.953 1.00 0.00 C ATOM 91 O GLY A 6 9.357 1.626 6.251 1.00 0.00 O ATOM 0 H GLY A 6 8.577 5.493 6.059 1.00 0.00 H new ATOM 0 HA2 GLY A 6 9.309 3.924 7.697 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.717 3.192 7.701 1.00 0.00 H new ATOM 95 N VAL A 7 8.745 3.114 4.677 1.00 0.00 N ATOM 96 CA VAL A 7 9.246 2.370 3.521 1.00 0.00 C ATOM 97 C VAL A 7 10.772 2.244 3.557 1.00 0.00 C ATOM 98 O VAL A 7 11.491 3.101 4.071 1.00 0.00 O ATOM 99 CB VAL A 7 8.741 3.073 2.224 1.00 0.00 C ATOM 100 CG1 VAL A 7 9.795 3.257 1.136 1.00 0.00 C ATOM 101 CG2 VAL A 7 7.638 2.219 1.598 1.00 0.00 C ATOM 0 H VAL A 7 8.263 3.974 4.416 1.00 0.00 H new ATOM 0 HA VAL A 7 8.862 1.350 3.542 1.00 0.00 H new ATOM 0 HB VAL A 7 8.415 4.062 2.547 1.00 0.00 H new ATOM 0 HG11 VAL A 7 9.347 3.754 0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.613 3.865 1.521 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.179 2.283 0.833 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.276 2.701 0.689 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.035 1.234 1.353 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.815 2.113 2.305 1.00 0.00 H new ATOM 111 N HIS A 8 11.244 1.119 3.011 1.00 0.00 N ATOM 112 CA HIS A 8 12.649 0.707 2.994 1.00 0.00 C ATOM 113 C HIS A 8 13.036 0.042 1.668 1.00 0.00 C ATOM 114 O HIS A 8 12.608 -1.073 1.372 1.00 0.00 O ATOM 115 CB HIS A 8 12.958 -0.188 4.216 1.00 0.00 C ATOM 116 CG HIS A 8 11.850 -1.098 4.676 1.00 0.00 C ATOM 117 ND1 HIS A 8 10.735 -0.707 5.401 1.00 0.00 N ATOM 118 CD2 HIS A 8 11.766 -2.451 4.463 1.00 0.00 C ATOM 119 CE1 HIS A 8 9.961 -1.794 5.578 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.586 -2.866 5.047 1.00 0.00 N ATOM 0 H HIS A 8 10.633 0.445 2.551 1.00 0.00 H new ATOM 0 HA HIS A 8 13.269 1.600 3.071 1.00 0.00 H new ATOM 0 HB2 HIS A 8 13.828 -0.801 3.979 1.00 0.00 H new ATOM 0 HB3 HIS A 8 13.239 0.456 5.049 1.00 0.00 H new ATOM 0 HD1 HIS A 8 10.537 0.235 5.739 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.482 -3.069 3.941 1.00 0.00 H new ATOM 0 HE1 HIS A 8 8.997 -1.806 6.065 1.00 0.00 H new ATOM 129 N CYS A 9 13.829 0.733 0.860 1.00 0.00 N ATOM 130 CA CYS A 9 14.493 0.169 -0.316 1.00 0.00 C ATOM 131 C CYS A 9 15.724 -0.679 0.063 1.00 0.00 C ATOM 132 O CYS A 9 16.237 -0.604 1.183 1.00 0.00 O ATOM 133 CB CYS A 9 14.826 1.276 -1.319 1.00 0.00 C ATOM 134 SG CYS A 9 13.392 1.897 -2.240 1.00 0.00 S ATOM 0 H CYS A 9 14.035 1.722 1.003 1.00 0.00 H new ATOM 0 HA CYS A 9 13.801 -0.519 -0.801 1.00 0.00 H new ATOM 0 HB2 CYS A 9 15.290 2.106 -0.787 1.00 0.00 H new ATOM 0 HB3 CYS A 9 15.564 0.900 -2.027 1.00 0.00 H new ATOM 139 N GLY A 10 16.208 -1.483 -0.893 1.00 0.00 N ATOM 140 CA GLY A 10 17.225 -2.519 -0.700 1.00 0.00 C ATOM 141 C GLY A 10 18.048 -2.871 -1.938 1.00 0.00 C ATOM 142 O GLY A 10 18.648 -3.943 -1.992 1.00 0.00 O ATOM 0 H GLY A 10 15.887 -1.425 -1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.906 -2.194 0.087 1.00 0.00 H new ATOM 0 HA3 GLY A 10 16.734 -3.424 -0.342 1.00 0.00 H new ATOM 146 N LYS A 11 18.028 -2.004 -2.975 1.00 0.00 N ATOM 147 CA LYS A 11 18.540 -2.261 -4.346 1.00 0.00 C ATOM 148 C LYS A 11 18.004 -3.540 -5.004 1.00 0.00 C ATOM 149 O LYS A 11 18.622 -4.115 -5.903 1.00 0.00 O ATOM 150 CB LYS A 11 20.079 -2.128 -4.370 1.00 0.00 C ATOM 151 CG LYS A 11 20.566 -0.693 -4.060 1.00 0.00 C ATOM 152 CD LYS A 11 22.092 -0.540 -4.113 1.00 0.00 C ATOM 153 CE LYS A 11 22.741 -0.795 -5.482 1.00 0.00 C ATOM 154 NZ LYS A 11 22.416 0.265 -6.478 1.00 0.00 N ATOM 0 H LYS A 11 17.639 -1.066 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 11 18.131 -1.485 -4.993 1.00 0.00 H new ATOM 0 HB2 LYS A 11 20.509 -2.817 -3.643 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.449 -2.428 -5.351 1.00 0.00 H new ATOM 0 HG2 LYS A 11 20.115 -0.003 -4.773 1.00 0.00 H new ATOM 0 HG3 LYS A 11 20.214 -0.404 -3.070 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.349 0.470 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 11 22.533 -1.226 -3.389 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.823 -0.855 -5.361 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.408 -1.761 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.878 0.044 -7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.386 0.307 -6.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.756 1.184 -6.130 1.00 0.00 H new ATOM 168 N HIS A 12 16.803 -3.948 -4.587 1.00 0.00 N ATOM 169 CA HIS A 12 16.023 -5.032 -5.174 1.00 0.00 C ATOM 170 C HIS A 12 14.708 -4.519 -5.768 1.00 0.00 C ATOM 171 O HIS A 12 14.692 -4.152 -6.947 1.00 0.00 O ATOM 172 CB HIS A 12 15.872 -6.161 -4.143 1.00 0.00 C ATOM 173 CG HIS A 12 17.038 -7.118 -4.131 1.00 0.00 C ATOM 174 ND1 HIS A 12 17.220 -8.194 -4.993 1.00 0.00 N ATOM 175 CD2 HIS A 12 18.094 -7.079 -3.262 1.00 0.00 C ATOM 176 CE1 HIS A 12 18.381 -8.800 -4.634 1.00 0.00 C ATOM 177 NE2 HIS A 12 18.918 -8.140 -3.579 1.00 0.00 N ATOM 0 H HIS A 12 16.330 -3.511 -3.796 1.00 0.00 H new ATOM 0 HA HIS A 12 16.549 -5.459 -6.028 1.00 0.00 H new ATOM 0 HB2 HIS A 12 15.759 -5.725 -3.151 1.00 0.00 H new ATOM 0 HB3 HIS A 12 14.958 -6.716 -4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.253 -6.355 -2.477 1.00 0.00 H new ATOM 0 HE1 HIS A 12 18.808 -9.669 -5.113 1.00 0.00 H new ATOM 0 HE2 HIS A 12 19.784 -8.386 -3.100 1.00 0.00 H new ATOM 186 N SER A 13 13.639 -4.439 -4.960 1.00 0.00 N ATOM 187 CA SER A 13 12.286 -4.007 -5.363 1.00 0.00 C ATOM 188 C SER A 13 11.646 -2.984 -4.410 1.00 0.00 C ATOM 189 O SER A 13 10.647 -2.354 -4.767 1.00 0.00 O ATOM 190 CB SER A 13 11.365 -5.230 -5.499 1.00 0.00 C ATOM 191 OG SER A 13 11.869 -6.144 -6.462 1.00 0.00 O ATOM 0 H SER A 13 13.692 -4.682 -3.971 1.00 0.00 H new ATOM 0 HA SER A 13 12.404 -3.503 -6.322 1.00 0.00 H new ATOM 0 HB2 SER A 13 11.272 -5.728 -4.534 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.365 -4.906 -5.789 1.00 0.00 H new ATOM 0 HG SER A 13 11.267 -6.914 -6.529 1.00 0.00 H new ATOM 197 N CYS A 14 12.239 -2.786 -3.218 1.00 0.00 N ATOM 198 CA CYS A 14 11.730 -2.028 -2.072 1.00 0.00 C ATOM 199 C CYS A 14 10.478 -2.662 -1.451 1.00 0.00 C ATOM 200 O CYS A 14 9.769 -3.475 -2.062 1.00 0.00 O ATOM 201 CB CYS A 14 11.544 -0.541 -2.427 1.00 0.00 C ATOM 202 SG CYS A 14 12.860 0.299 -3.369 1.00 0.00 S ATOM 0 H CYS A 14 13.157 -3.185 -3.021 1.00 0.00 H new ATOM 0 HA CYS A 14 12.488 -2.073 -1.290 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.619 -0.449 -2.996 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.401 0.007 -1.496 1.00 0.00 H new ATOM 207 N THR A 15 10.229 -2.300 -0.189 1.00 0.00 N ATOM 208 CA THR A 15 9.224 -2.933 0.685 1.00 0.00 C ATOM 209 C THR A 15 8.553 -1.882 1.561 1.00 0.00 C ATOM 210 O THR A 15 9.167 -0.891 1.981 1.00 0.00 O ATOM 211 CB THR A 15 9.883 -3.972 1.596 1.00 0.00 C ATOM 212 OG1 THR A 15 10.844 -4.771 0.934 1.00 0.00 O ATOM 213 CG2 THR A 15 8.892 -4.945 2.223 1.00 0.00 C ATOM 0 H THR A 15 10.731 -1.540 0.269 1.00 0.00 H new ATOM 0 HA THR A 15 8.484 -3.418 0.049 1.00 0.00 H new ATOM 0 HB THR A 15 10.354 -3.356 2.361 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.229 -5.412 1.568 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.428 -5.653 2.856 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.171 -4.392 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.367 -5.487 1.436 1.00 0.00 H new ATOM 221 N VAL A 16 7.286 -2.123 1.867 1.00 0.00 N ATOM 222 CA VAL A 16 6.403 -1.216 2.628 1.00 0.00 C ATOM 223 C VAL A 16 6.604 -1.328 4.151 1.00 0.00 C ATOM 224 O VAL A 16 7.102 -2.329 4.666 1.00 0.00 O ATOM 225 CB VAL A 16 4.910 -1.476 2.287 1.00 0.00 C ATOM 226 CG1 VAL A 16 4.183 -0.132 2.211 1.00 0.00 C ATOM 227 CG2 VAL A 16 4.632 -2.199 0.955 1.00 0.00 C ATOM 0 H VAL A 16 6.817 -2.984 1.587 1.00 0.00 H new ATOM 0 HA VAL A 16 6.679 -0.205 2.327 1.00 0.00 H new ATOM 0 HB VAL A 16 4.561 -2.135 3.081 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.133 -0.299 1.972 1.00 0.00 H new ATOM 0 HG12 VAL A 16 4.260 0.378 3.171 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.638 0.484 1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.557 -2.324 0.826 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.030 -1.608 0.130 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.112 -3.177 0.965 1.00 0.00 H new ATOM 237 N ASP A 17 6.156 -0.313 4.884 1.00 0.00 N ATOM 238 CA ASP A 17 5.907 -0.269 6.346 1.00 0.00 C ATOM 239 C ASP A 17 4.665 -1.098 6.754 1.00 0.00 C ATOM 240 O ASP A 17 4.611 -1.660 7.860 1.00 0.00 O ATOM 241 CB ASP A 17 5.630 1.188 6.735 1.00 0.00 C ATOM 242 CG ASP A 17 5.383 1.337 8.250 1.00 0.00 C ATOM 243 OD1 ASP A 17 6.349 1.222 9.038 1.00 0.00 O ATOM 244 OD2 ASP A 17 4.217 1.544 8.656 1.00 0.00 O ATOM 0 H ASP A 17 5.935 0.581 4.446 1.00 0.00 H new ATOM 0 HA ASP A 17 6.782 -0.682 6.848 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.475 1.810 6.441 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.761 1.552 6.187 1.00 0.00 H new ATOM 249 N TRP A 18 3.681 -1.114 5.843 1.00 0.00 N ATOM 250 CA TRP A 18 2.490 -1.955 5.686 1.00 0.00 C ATOM 251 C TRP A 18 1.161 -1.365 6.137 1.00 0.00 C ATOM 252 O TRP A 18 0.230 -1.378 5.331 1.00 0.00 O ATOM 253 CB TRP A 18 2.668 -3.398 6.176 1.00 0.00 C ATOM 254 CG TRP A 18 3.101 -4.210 5.024 1.00 0.00 C ATOM 255 CD1 TRP A 18 4.354 -4.253 4.522 1.00 0.00 C ATOM 256 CD2 TRP A 18 2.230 -4.817 4.037 1.00 0.00 C ATOM 257 NE1 TRP A 18 4.334 -5.007 3.363 1.00 0.00 N ATOM 258 CE2 TRP A 18 3.042 -5.348 3.001 1.00 0.00 C ATOM 259 CE3 TRP A 18 0.836 -4.870 3.883 1.00 0.00 C ATOM 260 CZ2 TRP A 18 2.484 -5.983 1.879 1.00 0.00 C ATOM 261 CZ3 TRP A 18 0.264 -5.443 2.728 1.00 0.00 C ATOM 262 CH2 TRP A 18 1.086 -6.021 1.741 1.00 0.00 C ATOM 0 H TRP A 18 3.712 -0.431 5.086 1.00 0.00 H new ATOM 0 HA TRP A 18 2.407 -1.986 4.600 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.408 -3.442 6.975 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.733 -3.782 6.585 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.224 -3.779 4.953 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.167 -5.278 2.840 1.00 0.00 H new ATOM 0 HE3 TRP A 18 0.196 -4.469 4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 3.120 -6.436 1.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.808 -5.439 2.600 1.00 0.00 H new ATOM 0 HH2 TRP A 18 0.642 -6.494 0.878 1.00 0.00 H new ATOM 273 N GLY A 19 1.025 -0.890 7.378 1.00 0.00 N ATOM 274 CA GLY A 19 -0.316 -0.571 7.892 1.00 0.00 C ATOM 275 C GLY A 19 -1.023 0.560 7.120 1.00 0.00 C ATOM 276 O GLY A 19 -2.257 0.575 7.032 1.00 0.00 O ATOM 0 H GLY A 19 1.793 -0.721 8.027 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.934 -1.468 7.851 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.235 -0.287 8.941 1.00 0.00 H new ATOM 280 N THR A 20 -0.261 1.461 6.479 1.00 0.00 N ATOM 281 CA THR A 20 -0.776 2.447 5.507 1.00 0.00 C ATOM 282 C THR A 20 -1.446 1.809 4.289 1.00 0.00 C ATOM 283 O THR A 20 -2.481 2.307 3.848 1.00 0.00 O ATOM 284 CB THR A 20 0.337 3.408 5.028 1.00 0.00 C ATOM 285 OG1 THR A 20 1.041 3.965 6.118 1.00 0.00 O ATOM 286 CG2 THR A 20 -0.206 4.581 4.206 1.00 0.00 C ATOM 0 H THR A 20 0.747 1.528 6.622 1.00 0.00 H new ATOM 0 HA THR A 20 -1.538 3.007 6.049 1.00 0.00 H new ATOM 0 HB THR A 20 0.992 2.795 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 20 1.877 3.471 6.254 1.00 0.00 H new ATOM 0 HG21 THR A 20 0.620 5.222 3.897 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.719 4.200 3.323 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.905 5.157 4.812 1.00 0.00 H new ATOM 294 N ALA A 21 -0.905 0.702 3.741 1.00 0.00 N ATOM 295 CA ALA A 21 -1.519 -0.030 2.618 1.00 0.00 C ATOM 296 C ALA A 21 -2.835 -0.703 3.038 1.00 0.00 C ATOM 297 O ALA A 21 -3.825 -0.615 2.315 1.00 0.00 O ATOM 298 CB ALA A 21 -0.493 -1.028 2.070 1.00 0.00 C ATOM 0 H ALA A 21 -0.030 0.291 4.066 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.788 0.665 1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.930 -1.579 1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.390 -0.490 1.725 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.208 -1.726 2.857 1.00 0.00 H new ATOM 304 N ILE A 22 -2.886 -1.301 4.233 1.00 0.00 N ATOM 305 CA ILE A 22 -4.113 -1.865 4.825 1.00 0.00 C ATOM 306 C ILE A 22 -5.186 -0.783 5.026 1.00 0.00 C ATOM 307 O ILE A 22 -6.353 -0.979 4.679 1.00 0.00 O ATOM 308 CB ILE A 22 -3.833 -2.613 6.149 1.00 0.00 C ATOM 309 CG1 ILE A 22 -2.586 -3.510 6.009 1.00 0.00 C ATOM 310 CG2 ILE A 22 -5.089 -3.412 6.536 1.00 0.00 C ATOM 311 CD1 ILE A 22 -2.316 -4.529 7.131 1.00 0.00 C ATOM 0 H ILE A 22 -2.065 -1.411 4.829 1.00 0.00 H new ATOM 0 HA ILE A 22 -4.496 -2.597 4.114 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.616 -1.904 6.948 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.669 -4.057 5.070 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -1.713 -2.863 5.925 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.908 -3.946 7.469 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.929 -2.729 6.666 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.322 -4.128 5.748 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.410 -5.090 6.903 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.188 -4.003 8.077 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.158 -5.216 7.209 1.00 0.00 H new ATOM 323 N GLY A 23 -4.783 0.392 5.530 1.00 0.00 N ATOM 324 CA GLY A 23 -5.623 1.606 5.612 1.00 0.00 C ATOM 325 C GLY A 23 -6.196 2.050 4.251 1.00 0.00 C ATOM 326 O GLY A 23 -7.408 2.144 4.085 1.00 0.00 O ATOM 0 H GLY A 23 -3.844 0.533 5.902 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.447 1.422 6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.032 2.420 6.031 1.00 0.00 H new ATOM 330 N CYS A 24 -5.299 2.273 3.291 1.00 0.00 N ATOM 331 CA CYS A 24 -5.586 2.610 1.900 1.00 0.00 C ATOM 332 C CYS A 24 -6.635 1.646 1.290 1.00 0.00 C ATOM 333 O CYS A 24 -7.690 2.098 0.819 1.00 0.00 O ATOM 334 CB CYS A 24 -4.234 2.652 1.157 1.00 0.00 C ATOM 335 SG CYS A 24 -4.302 2.607 -0.646 1.00 0.00 S ATOM 0 H CYS A 24 -4.297 2.220 3.475 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.055 3.589 1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.709 3.559 1.456 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.632 1.809 1.497 1.00 0.00 H new ATOM 340 N ILE A 25 -6.381 0.332 1.319 1.00 0.00 N ATOM 341 CA ILE A 25 -7.313 -0.733 0.944 1.00 0.00 C ATOM 342 C ILE A 25 -8.637 -0.632 1.688 1.00 0.00 C ATOM 343 O ILE A 25 -9.662 -0.505 1.033 1.00 0.00 O ATOM 344 CB ILE A 25 -6.677 -2.135 1.138 1.00 0.00 C ATOM 345 CG1 ILE A 25 -5.577 -2.395 0.083 1.00 0.00 C ATOM 346 CG2 ILE A 25 -7.705 -3.279 1.022 1.00 0.00 C ATOM 347 CD1 ILE A 25 -4.539 -3.440 0.506 1.00 0.00 C ATOM 0 H ILE A 25 -5.477 -0.032 1.619 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.528 -0.599 -0.116 1.00 0.00 H new ATOM 0 HB ILE A 25 -6.261 -2.128 2.145 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -6.048 -2.721 -0.844 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.066 -1.457 -0.132 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -7.203 -4.236 1.166 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -8.475 -3.155 1.783 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.165 -3.256 0.034 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.803 -3.564 -0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.039 -3.108 1.416 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.036 -4.392 0.692 1.00 0.00 H new ATOM 359 N GLY A 26 -8.641 -0.737 3.020 1.00 0.00 N ATOM 360 CA GLY A 26 -9.856 -0.901 3.824 1.00 0.00 C ATOM 361 C GLY A 26 -10.839 0.268 3.721 1.00 0.00 C ATOM 362 O GLY A 26 -12.057 0.059 3.619 1.00 0.00 O ATOM 0 H GLY A 26 -7.788 -0.710 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -10.362 -1.815 3.514 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.572 -1.032 4.868 1.00 0.00 H new ATOM 366 N ASN A 27 -10.327 1.501 3.721 1.00 0.00 N ATOM 367 CA ASN A 27 -11.117 2.704 3.506 1.00 0.00 C ATOM 368 C ASN A 27 -11.776 2.715 2.117 1.00 0.00 C ATOM 369 O ASN A 27 -12.994 2.871 1.987 1.00 0.00 O ATOM 370 CB ASN A 27 -10.210 3.920 3.719 1.00 0.00 C ATOM 371 CG ASN A 27 -10.952 5.241 3.568 1.00 0.00 C ATOM 372 OD1 ASN A 27 -11.822 5.567 4.360 1.00 0.00 O ATOM 373 ND2 ASN A 27 -10.692 6.001 2.532 1.00 0.00 N ATOM 0 H ASN A 27 -9.336 1.689 3.873 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.938 2.734 4.223 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.768 3.868 4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.389 3.885 3.003 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.216 6.864 2.388 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.965 5.729 1.870 1.00 0.00 H new ATOM 380 N ASN A 28 -10.974 2.566 1.066 1.00 0.00 N ATOM 381 CA ASN A 28 -11.497 2.658 -0.304 1.00 0.00 C ATOM 382 C ASN A 28 -12.288 1.424 -0.765 1.00 0.00 C ATOM 383 O ASN A 28 -13.215 1.539 -1.578 1.00 0.00 O ATOM 384 CB ASN A 28 -10.342 2.905 -1.245 1.00 0.00 C ATOM 385 CG ASN A 28 -9.764 4.303 -1.151 1.00 0.00 C ATOM 386 OD1 ASN A 28 -10.427 5.288 -1.427 1.00 0.00 O ATOM 387 ND2 ASN A 28 -8.532 4.410 -0.699 1.00 0.00 N ATOM 0 H ASN A 28 -9.972 2.383 1.129 1.00 0.00 H new ATOM 0 HA ASN A 28 -12.209 3.483 -0.315 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.554 2.181 -1.036 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.674 2.727 -2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.113 5.331 -0.573 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -7.996 3.571 -0.475 1.00 0.00 H new ATOM 394 N ALA A 29 -12.041 0.235 -0.189 1.00 0.00 N ATOM 395 CA ALA A 29 -12.927 -0.919 -0.315 1.00 0.00 C ATOM 396 C ALA A 29 -14.320 -0.522 0.119 1.00 0.00 C ATOM 397 O ALA A 29 -15.208 -0.523 -0.712 1.00 0.00 O ATOM 398 CB ALA A 29 -12.470 -2.118 0.526 1.00 0.00 C ATOM 0 H ALA A 29 -11.214 0.054 0.379 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.908 -1.227 -1.360 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.168 -2.944 0.391 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -11.475 -2.428 0.207 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.442 -1.835 1.578 1.00 0.00 H new ATOM 404 N ALA A 30 -14.499 -0.155 1.392 1.00 0.00 N ATOM 405 CA ALA A 30 -15.824 0.147 1.949 1.00 0.00 C ATOM 406 C ALA A 30 -16.544 1.322 1.235 1.00 0.00 C ATOM 407 O ALA A 30 -17.779 1.409 1.256 1.00 0.00 O ATOM 408 CB ALA A 30 -15.683 0.375 3.455 1.00 0.00 C ATOM 0 H ALA A 30 -13.736 -0.059 2.062 1.00 0.00 H new ATOM 0 HA ALA A 30 -16.473 -0.710 1.771 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.660 0.600 3.882 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -15.281 -0.524 3.923 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.007 1.211 3.635 1.00 0.00 H new ATOM 414 N ALA A 31 -15.792 2.219 0.603 1.00 0.00 N ATOM 415 CA ALA A 31 -16.341 3.213 -0.329 1.00 0.00 C ATOM 416 C ALA A 31 -16.968 2.624 -1.614 1.00 0.00 C ATOM 417 O ALA A 31 -18.022 3.067 -2.061 1.00 0.00 O ATOM 418 CB ALA A 31 -15.226 4.220 -0.657 1.00 0.00 C ATOM 0 H ALA A 31 -14.781 2.281 0.720 1.00 0.00 H new ATOM 0 HA ALA A 31 -17.180 3.700 0.167 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.606 4.971 -1.349 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.894 4.706 0.260 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -14.387 3.697 -1.115 1.00 0.00 H new ATOM 424 N ASN A 32 -16.328 1.617 -2.230 1.00 0.00 N ATOM 425 CA ASN A 32 -16.779 0.971 -3.463 1.00 0.00 C ATOM 426 C ASN A 32 -17.709 -0.235 -3.248 1.00 0.00 C ATOM 427 O ASN A 32 -18.650 -0.456 -4.014 1.00 0.00 O ATOM 428 CB ASN A 32 -15.548 0.548 -4.286 1.00 0.00 C ATOM 429 CG ASN A 32 -14.775 1.737 -4.878 1.00 0.00 C ATOM 430 OD1 ASN A 32 -13.584 1.907 -4.689 1.00 0.00 O ATOM 431 ND2 ASN A 32 -15.418 2.562 -5.666 1.00 0.00 N ATOM 0 H ASN A 32 -15.459 1.222 -1.870 1.00 0.00 H new ATOM 0 HA ASN A 32 -17.379 1.707 -3.998 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -14.878 -0.033 -3.652 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -15.869 -0.107 -5.096 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -14.921 3.333 -6.111 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -16.416 2.433 -5.834 1.00 0.00 H new ATOM 438 N TRP A 33 -17.420 -1.061 -2.246 1.00 0.00 N ATOM 439 CA TRP A 33 -17.698 -2.503 -2.112 1.00 0.00 C ATOM 440 C TRP A 33 -17.055 -3.025 -0.798 1.00 0.00 C ATOM 441 O TRP A 33 -17.375 -2.554 0.300 1.00 0.00 O ATOM 442 CB TRP A 33 -17.137 -3.199 -3.366 1.00 0.00 C ATOM 443 CG TRP A 33 -17.277 -4.693 -3.550 1.00 0.00 C ATOM 444 CD1 TRP A 33 -16.598 -5.405 -4.473 1.00 0.00 C ATOM 445 CD2 TRP A 33 -18.077 -5.684 -2.820 1.00 0.00 C ATOM 446 NE1 TRP A 33 -17.035 -6.726 -4.473 1.00 0.00 N ATOM 447 CE2 TRP A 33 -17.969 -6.945 -3.479 1.00 0.00 C ATOM 448 CE3 TRP A 33 -18.825 -5.657 -1.623 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -18.662 -8.075 -3.034 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -19.531 -6.791 -1.168 1.00 0.00 C ATOM 451 CH2 TRP A 33 -19.457 -7.999 -1.883 1.00 0.00 C ATOM 0 H TRP A 33 -16.936 -0.709 -1.420 1.00 0.00 H new ATOM 0 HA TRP A 33 -18.766 -2.713 -2.047 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -17.602 -2.725 -4.230 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.072 -2.969 -3.411 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -15.828 -5.008 -5.118 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -16.708 -7.441 -5.123 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -18.858 -4.747 -1.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -18.584 -9.005 -3.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -20.128 -6.731 -0.270 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -20.010 -8.864 -1.547 1.00 0.00 H new ATOM 462 N ALA A 34 -16.196 -4.049 -0.925 1.00 0.00 N ATOM 463 CA ALA A 34 -15.439 -4.825 0.061 1.00 0.00 C ATOM 464 C ALA A 34 -13.993 -5.078 -0.423 1.00 0.00 C ATOM 465 O ALA A 34 -13.085 -5.242 0.396 1.00 0.00 O ATOM 466 CB ALA A 34 -16.164 -6.154 0.294 1.00 0.00 C ATOM 0 H ALA A 34 -15.990 -4.398 -1.861 1.00 0.00 H new ATOM 0 HA ALA A 34 -15.378 -4.264 0.993 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -15.614 -6.745 1.026 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -17.170 -5.959 0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -16.225 -6.705 -0.645 1.00 0.00 H new ATOM 472 N THR A 35 -13.765 -4.972 -1.748 1.00 0.00 N ATOM 473 CA THR A 35 -12.482 -4.595 -2.376 1.00 0.00 C ATOM 474 C THR A 35 -12.712 -3.849 -3.698 1.00 0.00 C ATOM 475 O THR A 35 -12.400 -4.358 -4.769 1.00 0.00 O ATOM 476 CB THR A 35 -11.508 -5.793 -2.561 1.00 0.00 C ATOM 477 OG1 THR A 35 -12.191 -6.954 -2.978 1.00 0.00 O ATOM 478 CG2 THR A 35 -10.688 -6.110 -1.305 1.00 0.00 C ATOM 0 H THR A 35 -14.496 -5.153 -2.435 1.00 0.00 H new ATOM 0 HA THR A 35 -11.990 -3.917 -1.679 1.00 0.00 H new ATOM 0 HB THR A 35 -10.811 -5.479 -3.338 1.00 0.00 H new ATOM 0 HG1 THR A 35 -11.551 -7.688 -3.087 1.00 0.00 H new ATOM 0 HG21 THR A 35 -10.030 -6.956 -1.504 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.089 -5.241 -1.032 1.00 0.00 H new ATOM 0 HG23 THR A 35 -11.361 -6.359 -0.484 1.00 0.00 H new ATOM 486 N GLY A 36 -13.158 -2.573 -3.669 1.00 0.00 N ATOM 487 CA GLY A 36 -12.734 -1.613 -4.711 1.00 0.00 C ATOM 488 C GLY A 36 -13.467 -1.732 -6.050 1.00 0.00 C ATOM 489 O GLY A 36 -13.014 -1.179 -7.041 1.00 0.00 O ATOM 0 H GLY A 36 -13.789 -2.194 -2.962 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.873 -0.602 -4.328 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.666 -1.742 -4.888 1.00 0.00 H new ATOM 493 N GLY A 37 -14.533 -2.543 -6.145 1.00 0.00 N ATOM 494 CA GLY A 37 -15.053 -3.004 -7.449 1.00 0.00 C ATOM 495 C GLY A 37 -14.079 -3.921 -8.217 1.00 0.00 C ATOM 496 O GLY A 37 -14.335 -4.222 -9.386 1.00 0.00 O ATOM 0 H GLY A 37 -15.052 -2.894 -5.340 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -15.990 -3.538 -7.288 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -15.283 -2.135 -8.066 1.00 0.00 H new ATOM 500 N ASN A 38 -12.986 -4.341 -7.563 1.00 0.00 N ATOM 501 CA ASN A 38 -11.840 -5.227 -7.835 1.00 0.00 C ATOM 502 C ASN A 38 -10.467 -4.559 -7.562 1.00 0.00 C ATOM 503 O ASN A 38 -9.510 -5.237 -7.178 1.00 0.00 O ATOM 504 CB ASN A 38 -11.873 -5.946 -9.205 1.00 0.00 C ATOM 505 CG ASN A 38 -11.259 -5.161 -10.355 1.00 0.00 C ATOM 506 OD1 ASN A 38 -10.137 -5.395 -10.778 1.00 0.00 O ATOM 507 ND2 ASN A 38 -11.961 -4.198 -10.909 1.00 0.00 N ATOM 0 H ASN A 38 -12.866 -3.980 -6.617 1.00 0.00 H new ATOM 0 HA ASN A 38 -11.961 -6.022 -7.099 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -11.349 -6.897 -9.113 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -12.909 -6.176 -9.453 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -11.567 -3.659 -11.680 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -12.899 -3.990 -10.568 1.00 0.00 H new ATOM 514 N ALA A 39 -10.354 -3.238 -7.771 1.00 0.00 N ATOM 515 CA ALA A 39 -9.060 -2.526 -7.773 1.00 0.00 C ATOM 516 C ALA A 39 -9.091 -0.990 -7.529 1.00 0.00 C ATOM 517 O ALA A 39 -8.040 -0.348 -7.492 1.00 0.00 O ATOM 518 CB ALA A 39 -8.402 -2.778 -9.143 1.00 0.00 C ATOM 0 H ALA A 39 -11.155 -2.631 -7.944 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.512 -2.925 -6.919 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.440 -2.267 -9.184 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.250 -3.848 -9.282 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -9.049 -2.398 -9.933 1.00 0.00 H new ATOM 524 N GLY A 40 -10.276 -0.390 -7.425 1.00 0.00 N ATOM 525 CA GLY A 40 -10.548 1.040 -7.658 1.00 0.00 C ATOM 526 C GLY A 40 -9.891 2.054 -6.710 1.00 0.00 C ATOM 527 O GLY A 40 -10.011 3.255 -6.955 1.00 0.00 O ATOM 0 H GLY A 40 -11.116 -0.906 -7.164 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.236 1.280 -8.674 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.627 1.188 -7.613 1.00 0.00 H new ATOM 531 N TRP A 41 -9.204 1.616 -5.645 1.00 0.00 N ATOM 532 CA TRP A 41 -8.525 2.502 -4.707 1.00 0.00 C ATOM 533 C TRP A 41 -7.336 3.238 -5.335 1.00 0.00 C ATOM 534 O TRP A 41 -7.249 4.464 -5.196 1.00 0.00 O ATOM 535 CB TRP A 41 -8.195 1.735 -3.419 1.00 0.00 C ATOM 536 CG TRP A 41 -7.336 0.522 -3.431 1.00 0.00 C ATOM 537 CD1 TRP A 41 -6.019 0.475 -3.145 1.00 0.00 C ATOM 538 CD2 TRP A 41 -7.779 -0.845 -3.474 1.00 0.00 C ATOM 539 NE1 TRP A 41 -5.634 -0.866 -3.075 1.00 0.00 N ATOM 540 CE2 TRP A 41 -6.692 -1.721 -3.265 1.00 0.00 C ATOM 541 CE3 TRP A 41 -9.052 -1.390 -3.602 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -6.863 -3.120 -3.231 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -9.237 -2.774 -3.513 1.00 0.00 C ATOM 544 CH2 TRP A 41 -8.163 -3.649 -3.322 1.00 0.00 C ATOM 0 H TRP A 41 -9.107 0.627 -5.414 1.00 0.00 H new ATOM 0 HA TRP A 41 -9.202 3.311 -4.431 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -7.727 2.447 -2.739 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -9.146 1.444 -2.972 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -5.373 1.328 -2.996 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -4.677 -1.175 -2.903 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -9.900 -0.743 -3.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -6.009 -3.775 -3.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -10.236 -3.177 -3.594 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.329 -4.713 -3.246 1.00 0.00 H new ATOM 555 N ASN A 42 -6.449 2.488 -6.009 1.00 0.00 N ATOM 556 CA ASN A 42 -5.309 2.903 -6.864 1.00 0.00 C ATOM 557 C ASN A 42 -4.391 1.709 -7.270 1.00 0.00 C ATOM 558 O ASN A 42 -3.206 1.893 -7.535 1.00 0.00 O ATOM 559 CB ASN A 42 -4.487 4.076 -6.245 1.00 0.00 C ATOM 560 CG ASN A 42 -3.865 3.805 -4.875 1.00 0.00 C ATOM 561 OD1 ASN A 42 -2.712 3.412 -4.731 1.00 0.00 O ATOM 562 ND2 ASN A 42 -4.617 4.020 -3.815 1.00 0.00 N ATOM 0 H ASN A 42 -6.513 1.471 -5.969 1.00 0.00 H new ATOM 0 HA ASN A 42 -5.757 3.281 -7.783 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -3.689 4.341 -6.939 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -5.138 4.946 -6.161 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -4.240 3.860 -2.881 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -5.577 4.347 -3.928 1.00 0.00 H new ATOM 569 N LYS A 43 -4.894 0.471 -7.229 1.00 0.00 N ATOM 570 CA LYS A 43 -4.530 -0.471 -6.145 1.00 0.00 C ATOM 571 C LYS A 43 -3.111 -0.369 -5.566 1.00 0.00 C ATOM 572 O LYS A 43 -2.135 -0.844 -6.164 1.00 0.00 O ATOM 573 CB LYS A 43 -5.009 -1.894 -6.432 1.00 0.00 C ATOM 574 CG LYS A 43 -4.278 -2.616 -7.558 1.00 0.00 C ATOM 575 CD LYS A 43 -4.951 -3.969 -7.778 1.00 0.00 C ATOM 576 CE LYS A 43 -4.161 -4.820 -8.784 1.00 0.00 C ATOM 577 NZ LYS A 43 -4.235 -4.292 -10.169 1.00 0.00 N ATOM 0 H LYS A 43 -5.545 0.094 -7.918 1.00 0.00 H new ATOM 0 HA LYS A 43 -5.104 -0.111 -5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.909 -2.483 -5.521 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.071 -1.860 -6.675 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.310 -2.023 -8.472 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.227 -2.752 -7.302 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.028 -4.499 -6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.967 -3.819 -8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.117 -4.866 -8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.543 -5.841 -8.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -3.685 -4.905 -10.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.227 -4.272 -10.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.845 -3.328 -10.194 1.00 0.00 H new ATOM 591 N CYS A 44 -3.014 0.236 -4.376 1.00 0.00 N ATOM 592 CA CYS A 44 -1.949 0.003 -3.388 1.00 0.00 C ATOM 593 C CYS A 44 -1.959 -1.441 -2.843 1.00 0.00 C ATOM 594 O CYS A 44 -0.895 -1.924 -2.392 1.00 0.00 O ATOM 595 CB CYS A 44 -2.081 1.051 -2.239 1.00 0.00 C ATOM 596 SG CYS A 44 -3.493 0.791 -1.127 1.00 0.00 S ATOM 597 OXT CYS A 44 -3.031 -2.082 -2.914 1.00 0.00 O ATOM 0 H CYS A 44 -3.697 0.925 -4.062 1.00 0.00 H new ATOM 0 HA CYS A 44 -0.985 0.128 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.165 1.039 -1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.163 2.044 -2.680 1.00 0.00 H new TER 602 CYS A 44