USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 225 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 14 ASN : amide:sc= -3.79! C(o=-3.5!,f=-13!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 175:sc= 0.261 (180deg=0) USER MOD Single : A 7 SER OG : rot 31:sc= 0.332 USER MOD Single : A 9 GLN : amide:sc= -2.97! C(o=-3!,f=-3.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -2.78! F(o=-4,f=-2.8!) USER MOD Single : A 19 SER OG : rot -176:sc= -1.11 USER MOD Single : A 20 GLN : amide:sc= -0.753 K(o=-0.75,f=-4.4!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.515! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.11! C(o=-3.1!,f=-9.8!) USER MOD Single : A 29 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.2!) USER MOD Single : A 31 ASN : amide:sc= -0.161 K(o=-0.16,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N CYS A 4 8.101 -1.481 -3.782 1.00 1.00 N ATOM 43 CA CYS A 4 8.936 -0.820 -2.791 1.00 1.00 C ATOM 44 C CYS A 4 8.514 0.634 -2.626 1.00 1.00 C ATOM 45 O CYS A 4 7.913 1.221 -3.526 1.00 1.00 O ATOM 46 CB CYS A 4 10.398 -0.894 -3.219 1.00 1.00 C ATOM 47 SG CYS A 4 10.698 -0.059 -4.786 1.00 1.00 S ATOM 0 HA CYS A 4 8.815 -1.327 -1.834 1.00 1.00 H new ATOM 0 HB2 CYS A 4 11.023 -0.446 -2.446 1.00 1.00 H new ATOM 0 HB3 CYS A 4 10.696 -1.939 -3.304 1.00 1.00 H new ATOM 52 N ILE A 5 8.833 1.210 -1.473 1.00 1.00 N ATOM 53 CA ILE A 5 8.489 2.599 -1.186 1.00 1.00 C ATOM 54 C ILE A 5 9.482 3.534 -1.859 1.00 1.00 C ATOM 55 O ILE A 5 10.631 3.633 -1.439 1.00 1.00 O ATOM 56 CB ILE A 5 8.504 2.833 0.318 1.00 1.00 C ATOM 57 CG1 ILE A 5 7.365 2.069 0.988 1.00 1.00 C ATOM 58 CG2 ILE A 5 8.405 4.321 0.635 1.00 1.00 C ATOM 59 CD1 ILE A 5 7.892 0.900 1.815 1.00 1.00 C ATOM 0 H ILE A 5 9.331 0.736 -0.719 1.00 1.00 H new ATOM 0 HA ILE A 5 7.491 2.803 -1.574 1.00 1.00 H new ATOM 0 HB ILE A 5 9.450 2.462 0.711 1.00 1.00 H new ATOM 0 HG12 ILE A 5 6.799 2.745 1.629 1.00 1.00 H new ATOM 0 HG13 ILE A 5 6.677 1.699 0.228 1.00 1.00 H new ATOM 0 HG21 ILE A 5 8.417 4.464 1.715 1.00 1.00 H new ATOM 0 HG22 ILE A 5 9.251 4.845 0.190 1.00 1.00 H new ATOM 0 HG23 ILE A 5 7.476 4.719 0.227 1.00 1.00 H new ATOM 0 HD11 ILE A 5 7.056 0.376 2.279 1.00 1.00 H new ATOM 0 HD12 ILE A 5 8.436 0.213 1.168 1.00 1.00 H new ATOM 0 HD13 ILE A 5 8.561 1.275 2.590 1.00 1.00 H new ATOM 71 N PRO A 6 9.051 4.241 -2.911 1.00 1.00 N ATOM 72 CA PRO A 6 9.919 5.177 -3.636 1.00 1.00 C ATOM 73 C PRO A 6 10.241 6.419 -2.819 1.00 1.00 C ATOM 74 O PRO A 6 9.519 6.770 -1.885 1.00 1.00 O ATOM 75 CB PRO A 6 9.120 5.535 -4.880 1.00 1.00 C ATOM 76 CG PRO A 6 7.693 5.294 -4.515 1.00 1.00 C ATOM 77 CD PRO A 6 7.691 4.202 -3.471 1.00 1.00 C ATOM 0 HA PRO A 6 10.888 4.733 -3.864 1.00 1.00 H new ATOM 0 HB2 PRO A 6 9.283 6.574 -5.166 1.00 1.00 H new ATOM 0 HB3 PRO A 6 9.418 4.920 -5.729 1.00 1.00 H new ATOM 0 HG2 PRO A 6 7.234 6.203 -4.125 1.00 1.00 H new ATOM 0 HG3 PRO A 6 7.115 4.995 -5.389 1.00 1.00 H new ATOM 0 HD2 PRO A 6 6.938 4.385 -2.704 1.00 1.00 H new ATOM 0 HD3 PRO A 6 7.468 3.230 -3.911 1.00 1.00 H new ATOM 85 N SER A 7 11.335 7.074 -3.178 1.00 1.00 N ATOM 86 CA SER A 7 11.778 8.280 -2.485 1.00 1.00 C ATOM 87 C SER A 7 10.627 9.269 -2.341 1.00 1.00 C ATOM 88 O SER A 7 9.986 9.639 -3.325 1.00 1.00 O ATOM 89 CB SER A 7 12.924 8.928 -3.254 1.00 1.00 C ATOM 90 OG SER A 7 12.511 9.257 -4.573 1.00 1.00 O ATOM 0 H SER A 7 11.938 6.790 -3.950 1.00 1.00 H new ATOM 0 HA SER A 7 12.123 8.001 -1.489 1.00 1.00 H new ATOM 0 HB2 SER A 7 13.256 9.827 -2.735 1.00 1.00 H new ATOM 0 HB3 SER A 7 13.776 8.249 -3.291 1.00 1.00 H new ATOM 0 HG SER A 7 11.554 9.466 -4.573 1.00 1.00 H new ATOM 96 N GLY A 8 10.375 9.701 -1.109 1.00 1.00 N ATOM 97 CA GLY A 8 9.305 10.658 -0.836 1.00 1.00 C ATOM 98 C GLY A 8 8.066 9.964 -0.282 1.00 1.00 C ATOM 99 O GLY A 8 7.071 10.616 0.037 1.00 1.00 O ATOM 0 H GLY A 8 10.896 9.405 -0.284 1.00 1.00 H new ATOM 0 HA2 GLY A 8 9.655 11.404 -0.123 1.00 1.00 H new ATOM 0 HA3 GLY A 8 9.047 11.189 -1.752 1.00 1.00 H new ATOM 103 N GLN A 9 8.127 8.641 -0.165 1.00 1.00 N ATOM 104 CA GLN A 9 7.002 7.867 0.353 1.00 1.00 C ATOM 105 C GLN A 9 7.314 7.361 1.756 1.00 1.00 C ATOM 106 O GLN A 9 8.476 7.216 2.128 1.00 1.00 O ATOM 107 CB GLN A 9 6.709 6.689 -0.572 1.00 1.00 C ATOM 108 CG GLN A 9 5.368 6.864 -1.280 1.00 1.00 C ATOM 109 CD GLN A 9 5.588 7.200 -2.749 1.00 1.00 C ATOM 110 OE1 GLN A 9 5.143 6.472 -3.637 1.00 1.00 O ATOM 111 NE2 GLN A 9 6.276 8.307 -3.008 1.00 1.00 N ATOM 0 H GLN A 9 8.941 8.083 -0.421 1.00 1.00 H new ATOM 0 HA GLN A 9 6.124 8.511 0.398 1.00 1.00 H new ATOM 0 HB2 GLN A 9 7.504 6.597 -1.312 1.00 1.00 H new ATOM 0 HB3 GLN A 9 6.701 5.764 0.004 1.00 1.00 H new ATOM 0 HG2 GLN A 9 4.781 5.950 -1.193 1.00 1.00 H new ATOM 0 HG3 GLN A 9 4.796 7.658 -0.800 1.00 1.00 H new ATOM 0 HE21 GLN A 9 6.626 8.881 -2.241 1.00 1.00 H new ATOM 0 HE22 GLN A 9 6.454 8.583 -3.974 1.00 1.00 H new ATOM 120 N PRO A 10 6.273 7.086 2.555 1.00 1.00 N ATOM 121 CA PRO A 10 6.438 6.593 3.930 1.00 1.00 C ATOM 122 C PRO A 10 6.857 5.128 3.971 1.00 1.00 C ATOM 123 O PRO A 10 6.127 4.249 3.511 1.00 1.00 O ATOM 124 CB PRO A 10 5.061 6.783 4.554 1.00 1.00 C ATOM 125 CG PRO A 10 4.100 6.773 3.409 1.00 1.00 C ATOM 126 CD PRO A 10 4.857 7.235 2.186 1.00 1.00 C ATOM 0 HA PRO A 10 7.227 7.126 4.461 1.00 1.00 H new ATOM 0 HB2 PRO A 10 4.837 5.985 5.262 1.00 1.00 H new ATOM 0 HB3 PRO A 10 5.006 7.722 5.105 1.00 1.00 H new ATOM 0 HG2 PRO A 10 3.695 5.773 3.256 1.00 1.00 H new ATOM 0 HG3 PRO A 10 3.255 7.432 3.610 1.00 1.00 H new ATOM 0 HD2 PRO A 10 4.608 6.632 1.313 1.00 1.00 H new ATOM 0 HD3 PRO A 10 4.618 8.269 1.937 1.00 1.00 H new ATOM 134 N CYS A 11 8.040 4.872 4.525 1.00 1.00 N ATOM 135 CA CYS A 11 8.565 3.514 4.629 1.00 1.00 C ATOM 136 C CYS A 11 8.581 3.059 6.084 1.00 1.00 C ATOM 137 O CYS A 11 8.875 3.842 6.987 1.00 1.00 O ATOM 138 CB CYS A 11 9.978 3.456 4.051 1.00 1.00 C ATOM 139 SG CYS A 11 11.216 4.118 5.184 1.00 1.00 S ATOM 0 H CYS A 11 8.654 5.590 4.910 1.00 1.00 H new ATOM 0 HA CYS A 11 7.917 2.846 4.061 1.00 1.00 H new ATOM 0 HB2 CYS A 11 10.226 2.422 3.810 1.00 1.00 H new ATOM 0 HB3 CYS A 11 10.008 4.017 3.117 1.00 1.00 H new ATOM 144 N PRO A 12 8.265 1.778 6.324 1.00 1.00 N ATOM 145 CA PRO A 12 8.244 1.205 7.676 1.00 1.00 C ATOM 146 C PRO A 12 9.650 0.915 8.189 1.00 1.00 C ATOM 147 O PRO A 12 9.980 1.215 9.337 1.00 1.00 O ATOM 148 CB PRO A 12 7.449 -0.084 7.514 1.00 1.00 C ATOM 149 CG PRO A 12 7.599 -0.472 6.079 1.00 1.00 C ATOM 150 CD PRO A 12 7.909 0.785 5.299 1.00 1.00 C ATOM 0 HA PRO A 12 7.806 1.887 8.405 1.00 1.00 H new ATOM 0 HB2 PRO A 12 7.830 -0.865 8.173 1.00 1.00 H new ATOM 0 HB3 PRO A 12 6.401 0.067 7.771 1.00 1.00 H new ATOM 0 HG2 PRO A 12 8.398 -1.203 5.961 1.00 1.00 H new ATOM 0 HG3 PRO A 12 6.685 -0.937 5.710 1.00 1.00 H new ATOM 0 HD2 PRO A 12 8.730 0.625 4.599 1.00 1.00 H new ATOM 0 HD3 PRO A 12 7.049 1.110 4.713 1.00 1.00 H new ATOM 158 N TYR A 13 10.476 0.334 7.325 1.00 1.00 N ATOM 159 CA TYR A 13 11.852 0.005 7.679 1.00 1.00 C ATOM 160 C TYR A 13 12.762 0.218 6.478 1.00 1.00 C ATOM 161 O TYR A 13 12.289 0.352 5.349 1.00 1.00 O ATOM 162 CB TYR A 13 11.947 -1.447 8.138 1.00 1.00 C ATOM 163 CG TYR A 13 10.676 -1.947 8.774 1.00 1.00 C ATOM 164 CD1 TYR A 13 10.316 -1.516 10.038 1.00 1.00 C ATOM 165 CD2 TYR A 13 9.869 -2.843 8.094 1.00 1.00 C ATOM 166 CE1 TYR A 13 9.149 -1.980 10.621 1.00 1.00 C ATOM 167 CE2 TYR A 13 8.703 -3.306 8.678 1.00 1.00 C ATOM 168 CZ TYR A 13 8.349 -2.873 9.938 1.00 1.00 C ATOM 169 OH TYR A 13 7.189 -3.333 10.519 1.00 1.00 O ATOM 0 H TYR A 13 10.215 0.081 6.372 1.00 1.00 H new ATOM 0 HA TYR A 13 12.167 0.658 8.493 1.00 1.00 H new ATOM 0 HB2 TYR A 13 12.192 -2.077 7.283 1.00 1.00 H new ATOM 0 HB3 TYR A 13 12.766 -1.544 8.850 1.00 1.00 H new ATOM 0 HD1 TYR A 13 10.945 -0.818 10.570 1.00 1.00 H new ATOM 0 HD2 TYR A 13 10.150 -3.181 7.107 1.00 1.00 H new ATOM 0 HE1 TYR A 13 8.866 -1.644 11.608 1.00 1.00 H new ATOM 0 HE2 TYR A 13 8.072 -4.004 8.148 1.00 1.00 H new ATOM 0 HH TYR A 13 6.741 -3.954 9.907 1.00 1.00 H new ATOM 179 N ASN A 14 14.067 0.234 6.720 1.00 1.00 N ATOM 180 CA ASN A 14 15.035 0.419 5.650 1.00 1.00 C ATOM 181 C ASN A 14 15.032 -0.795 4.726 1.00 1.00 C ATOM 182 O ASN A 14 15.664 -0.784 3.670 1.00 1.00 O ATOM 183 CB ASN A 14 16.430 0.626 6.232 1.00 1.00 C ATOM 184 CG ASN A 14 16.388 1.560 7.426 1.00 1.00 C ATOM 185 OD1 ASN A 14 15.319 1.954 7.893 1.00 1.00 O ATOM 186 ND2 ASN A 14 17.562 1.914 7.921 1.00 1.00 N ATOM 0 H ASN A 14 14.477 0.121 7.647 1.00 1.00 H new ATOM 0 HA ASN A 14 14.758 1.303 5.076 1.00 1.00 H new ATOM 0 HB2 ASN A 14 16.849 -0.335 6.532 1.00 1.00 H new ATOM 0 HB3 ASN A 14 17.090 1.037 5.468 1.00 1.00 H new ATOM 0 HD21 ASN A 14 17.609 2.540 8.725 1.00 1.00 H new ATOM 0 HD22 ASN A 14 18.421 1.561 7.499 1.00 1.00 H new ATOM 193 N GLU A 15 14.318 -1.844 5.133 1.00 1.00 N ATOM 194 CA GLU A 15 14.233 -3.071 4.348 1.00 1.00 C ATOM 195 C GLU A 15 12.979 -3.071 3.482 1.00 1.00 C ATOM 196 O GLU A 15 12.571 -4.113 2.968 1.00 1.00 O ATOM 197 CB GLU A 15 14.213 -4.277 5.282 1.00 1.00 C ATOM 198 CG GLU A 15 15.349 -5.244 4.963 1.00 1.00 C ATOM 199 CD GLU A 15 15.657 -6.113 6.176 1.00 1.00 C ATOM 200 OE1 GLU A 15 14.910 -7.084 6.418 1.00 1.00 O ATOM 201 OE2 GLU A 15 16.644 -5.821 6.882 1.00 1.00 O ATOM 0 H GLU A 15 13.789 -1.867 6.005 1.00 1.00 H new ATOM 0 HA GLU A 15 15.105 -3.127 3.696 1.00 1.00 H new ATOM 0 HB2 GLU A 15 14.298 -3.941 6.315 1.00 1.00 H new ATOM 0 HB3 GLU A 15 13.257 -4.793 5.192 1.00 1.00 H new ATOM 0 HG2 GLU A 15 15.074 -5.873 4.116 1.00 1.00 H new ATOM 0 HG3 GLU A 15 16.239 -4.687 4.670 1.00 1.00 H new ATOM 208 N ASN A 16 12.368 -1.901 3.324 1.00 1.00 N ATOM 209 CA ASN A 16 11.157 -1.774 2.518 1.00 1.00 C ATOM 210 C ASN A 16 11.238 -0.548 1.617 1.00 1.00 C ATOM 211 O ASN A 16 10.232 -0.107 1.060 1.00 1.00 O ATOM 212 CB ASN A 16 9.936 -1.670 3.428 1.00 1.00 C ATOM 213 CG ASN A 16 8.709 -2.249 2.734 1.00 1.00 C ATOM 214 OD1 ASN A 16 7.535 -1.745 3.092 1.00 1.00 O flip ATOM 215 ND2 ASN A 16 8.824 -3.137 1.889 1.00 1.00 N flip ATOM 0 H ASN A 16 12.690 -1.028 3.742 1.00 1.00 H new ATOM 0 HA ASN A 16 11.064 -2.660 1.890 1.00 1.00 H new ATOM 0 HB2 ASN A 16 10.122 -2.205 4.360 1.00 1.00 H new ATOM 0 HB3 ASN A 16 9.756 -0.627 3.689 1.00 1.00 H new ATOM 0 HD21 ASN A 16 9.748 -3.493 1.646 1.00 1.00 H new ATOM 0 HD22 ASN A 16 7.995 -3.516 1.432 1.00 1.00 H new ATOM 222 N CYS A 17 12.439 0.000 1.477 1.00 1.00 N ATOM 223 CA CYS A 17 12.653 1.177 0.643 1.00 1.00 C ATOM 224 C CYS A 17 13.166 0.773 -0.730 1.00 1.00 C ATOM 225 O CYS A 17 13.929 -0.183 -0.862 1.00 1.00 O ATOM 226 CB CYS A 17 13.660 2.110 1.307 1.00 1.00 C ATOM 227 SG CYS A 17 12.930 3.682 1.787 1.00 1.00 S ATOM 0 H CYS A 17 13.281 -0.353 1.931 1.00 1.00 H new ATOM 0 HA CYS A 17 11.700 1.693 0.526 1.00 1.00 H new ATOM 0 HB2 CYS A 17 14.076 1.622 2.188 1.00 1.00 H new ATOM 0 HB3 CYS A 17 14.488 2.292 0.622 1.00 1.00 H new ATOM 232 N CYS A 18 12.754 1.516 -1.752 1.00 1.00 N ATOM 233 CA CYS A 18 13.190 1.245 -3.112 1.00 1.00 C ATOM 234 C CYS A 18 14.703 1.367 -3.186 1.00 1.00 C ATOM 235 O CYS A 18 15.375 0.572 -3.843 1.00 1.00 O ATOM 236 CB CYS A 18 12.534 2.234 -4.070 1.00 1.00 C ATOM 237 SG CYS A 18 10.779 1.902 -4.303 1.00 1.00 S ATOM 0 H CYS A 18 12.119 2.309 -1.662 1.00 1.00 H new ATOM 0 HA CYS A 18 12.897 0.235 -3.398 1.00 1.00 H new ATOM 0 HB2 CYS A 18 12.662 3.246 -3.687 1.00 1.00 H new ATOM 0 HB3 CYS A 18 13.040 2.192 -5.034 1.00 1.00 H new ATOM 242 N SER A 19 15.231 2.366 -2.487 1.00 1.00 N ATOM 243 CA SER A 19 16.663 2.608 -2.438 1.00 1.00 C ATOM 244 C SER A 19 17.281 1.887 -1.244 1.00 1.00 C ATOM 245 O SER A 19 18.492 1.945 -1.034 1.00 1.00 O ATOM 246 CB SER A 19 16.932 4.103 -2.326 1.00 1.00 C ATOM 247 OG SER A 19 16.991 4.488 -0.959 1.00 1.00 O ATOM 0 H SER A 19 14.678 3.027 -1.941 1.00 1.00 H new ATOM 0 HA SER A 19 17.113 2.226 -3.355 1.00 1.00 H new ATOM 0 HB2 SER A 19 17.871 4.350 -2.822 1.00 1.00 H new ATOM 0 HB3 SER A 19 16.146 4.661 -2.835 1.00 1.00 H new ATOM 0 HG SER A 19 17.102 5.460 -0.897 1.00 1.00 H new ATOM 253 N GLN A 20 16.437 1.215 -0.462 1.00 1.00 N ATOM 254 CA GLN A 20 16.888 0.486 0.719 1.00 1.00 C ATOM 255 C GLN A 20 17.367 1.451 1.799 1.00 1.00 C ATOM 256 O GLN A 20 17.896 1.028 2.827 1.00 1.00 O ATOM 257 CB GLN A 20 18.009 -0.483 0.345 1.00 1.00 C ATOM 258 CG GLN A 20 17.447 -1.767 -0.261 1.00 1.00 C ATOM 259 CD GLN A 20 16.378 -2.357 0.649 1.00 1.00 C ATOM 260 OE1 GLN A 20 16.605 -2.557 1.843 1.00 1.00 O ATOM 261 NE2 GLN A 20 15.208 -2.636 0.085 1.00 1.00 N ATOM 0 H GLN A 20 15.432 1.161 -0.628 1.00 1.00 H new ATOM 0 HA GLN A 20 16.046 -0.082 1.114 1.00 1.00 H new ATOM 0 HB2 GLN A 20 18.683 -0.006 -0.366 1.00 1.00 H new ATOM 0 HB3 GLN A 20 18.597 -0.723 1.231 1.00 1.00 H new ATOM 0 HG2 GLN A 20 17.023 -1.558 -1.243 1.00 1.00 H new ATOM 0 HG3 GLN A 20 18.250 -2.490 -0.407 1.00 1.00 H new ATOM 0 HE21 GLN A 20 15.064 -2.454 -0.908 1.00 1.00 H new ATOM 0 HE22 GLN A 20 14.453 -3.032 0.645 1.00 1.00 H new ATOM 270 N SER A 21 17.181 2.749 1.565 1.00 1.00 N ATOM 271 CA SER A 21 17.595 3.764 2.524 1.00 1.00 C ATOM 272 C SER A 21 16.382 4.478 3.108 1.00 1.00 C ATOM 273 O SER A 21 15.744 5.284 2.433 1.00 1.00 O ATOM 274 CB SER A 21 18.507 4.775 1.840 1.00 1.00 C ATOM 275 OG SER A 21 19.844 4.298 1.816 1.00 1.00 O ATOM 0 H SER A 21 16.747 3.119 0.720 1.00 1.00 H new ATOM 0 HA SER A 21 18.135 3.276 3.336 1.00 1.00 H new ATOM 0 HB2 SER A 21 18.161 4.957 0.823 1.00 1.00 H new ATOM 0 HB3 SER A 21 18.464 5.728 2.367 1.00 1.00 H new ATOM 0 HG SER A 21 20.418 4.957 1.372 1.00 1.00 H new ATOM 281 N CYS A 22 16.069 4.183 4.365 1.00 1.00 N ATOM 282 CA CYS A 22 14.932 4.805 5.040 1.00 1.00 C ATOM 283 C CYS A 22 15.417 5.909 5.973 1.00 1.00 C ATOM 284 O CYS A 22 16.561 5.892 6.428 1.00 1.00 O ATOM 285 CB CYS A 22 14.153 3.757 5.828 1.00 1.00 C ATOM 286 SG CYS A 22 12.854 2.984 4.848 1.00 1.00 S ATOM 0 H CYS A 22 16.586 3.517 4.939 1.00 1.00 H new ATOM 0 HA CYS A 22 14.273 5.242 4.290 1.00 1.00 H new ATOM 0 HB2 CYS A 22 14.840 2.990 6.185 1.00 1.00 H new ATOM 0 HB3 CYS A 22 13.711 4.223 6.709 1.00 1.00 H new ATOM 291 N THR A 23 14.545 6.874 6.248 1.00 1.00 N ATOM 292 CA THR A 23 14.887 7.994 7.120 1.00 1.00 C ATOM 293 C THR A 23 13.676 8.411 7.950 1.00 1.00 C ATOM 294 O THR A 23 12.593 7.853 7.800 1.00 1.00 O ATOM 295 CB THR A 23 15.374 9.166 6.270 1.00 1.00 C ATOM 296 OG1 THR A 23 15.231 10.385 6.981 1.00 1.00 O ATOM 297 CG2 THR A 23 14.602 9.237 4.955 1.00 1.00 C ATOM 0 H THR A 23 13.594 6.903 5.879 1.00 1.00 H new ATOM 0 HA THR A 23 15.680 7.688 7.802 1.00 1.00 H new ATOM 0 HB THR A 23 16.429 9.008 6.046 1.00 1.00 H new ATOM 0 HG1 THR A 23 15.548 11.127 6.425 1.00 1.00 H new ATOM 0 HG21 THR A 23 14.965 10.079 4.365 1.00 1.00 H new ATOM 0 HG22 THR A 23 14.749 8.312 4.397 1.00 1.00 H new ATOM 0 HG23 THR A 23 13.540 9.371 5.163 1.00 1.00 H new ATOM 305 N PHE A 24 13.869 9.393 8.828 1.00 1.00 N ATOM 306 CA PHE A 24 12.794 9.889 9.684 1.00 1.00 C ATOM 307 C PHE A 24 12.589 11.384 9.455 1.00 1.00 C ATOM 308 O PHE A 24 13.487 12.187 9.708 1.00 1.00 O ATOM 309 CB PHE A 24 13.145 9.645 11.150 1.00 1.00 C ATOM 310 CG PHE A 24 12.223 8.671 11.839 1.00 1.00 C ATOM 311 CD1 PHE A 24 10.912 9.028 12.110 1.00 1.00 C ATOM 312 CD2 PHE A 24 12.689 7.421 12.211 1.00 1.00 C ATOM 313 CE1 PHE A 24 10.070 8.135 12.750 1.00 1.00 C ATOM 314 CE2 PHE A 24 11.846 6.529 12.850 1.00 1.00 C ATOM 315 CZ PHE A 24 10.536 6.886 13.120 1.00 1.00 C ATOM 0 H PHE A 24 14.764 9.863 8.965 1.00 1.00 H new ATOM 0 HA PHE A 24 11.875 9.358 9.436 1.00 1.00 H new ATOM 0 HB2 PHE A 24 14.167 9.271 11.213 1.00 1.00 H new ATOM 0 HB3 PHE A 24 13.120 10.595 11.684 1.00 1.00 H new ATOM 0 HD1 PHE A 24 10.547 10.003 11.822 1.00 1.00 H new ATOM 0 HD2 PHE A 24 13.711 7.142 12.002 1.00 1.00 H new ATOM 0 HE1 PHE A 24 9.048 8.414 12.961 1.00 1.00 H new ATOM 0 HE2 PHE A 24 12.210 5.554 13.138 1.00 1.00 H new ATOM 0 HZ PHE A 24 9.878 6.190 13.619 1.00 1.00 H new ATOM 325 N LYS A 25 11.403 11.756 8.980 1.00 1.00 N ATOM 326 CA LYS A 25 11.083 13.156 8.726 1.00 1.00 C ATOM 327 C LYS A 25 9.923 13.595 9.611 1.00 1.00 C ATOM 328 O LYS A 25 9.052 12.795 9.947 1.00 1.00 O ATOM 329 CB LYS A 25 10.719 13.350 7.256 1.00 1.00 C ATOM 330 CG LYS A 25 10.997 14.780 6.804 1.00 1.00 C ATOM 331 CD LYS A 25 10.328 15.075 5.464 1.00 1.00 C ATOM 332 CE LYS A 25 11.270 15.833 4.532 1.00 1.00 C ATOM 333 NZ LYS A 25 11.254 15.251 3.159 1.00 1.00 N ATOM 0 H LYS A 25 10.648 11.106 8.763 1.00 1.00 H new ATOM 0 HA LYS A 25 11.956 13.766 8.959 1.00 1.00 H new ATOM 0 HB2 LYS A 25 11.291 12.654 6.642 1.00 1.00 H new ATOM 0 HB3 LYS A 25 9.665 13.116 7.106 1.00 1.00 H new ATOM 0 HG2 LYS A 25 10.633 15.479 7.557 1.00 1.00 H new ATOM 0 HG3 LYS A 25 12.073 14.935 6.718 1.00 1.00 H new ATOM 0 HD2 LYS A 25 10.021 14.141 4.994 1.00 1.00 H new ATOM 0 HD3 LYS A 25 9.424 15.661 5.627 1.00 1.00 H new ATOM 0 HE2 LYS A 25 10.977 16.882 4.489 1.00 1.00 H new ATOM 0 HE3 LYS A 25 12.284 15.802 4.931 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 11.903 15.786 2.548 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 11.557 14.257 3.200 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 10.291 15.304 2.771 1.00 1.00 H new ATOM 347 N GLU A 26 9.918 14.868 9.992 1.00 1.00 N ATOM 348 CA GLU A 26 8.868 15.405 10.844 1.00 1.00 C ATOM 349 C GLU A 26 7.715 15.940 10.003 1.00 1.00 C ATOM 350 O GLU A 26 7.927 16.550 8.955 1.00 1.00 O ATOM 351 CB GLU A 26 9.429 16.515 11.725 1.00 1.00 C ATOM 352 CG GLU A 26 8.674 16.606 13.049 1.00 1.00 C ATOM 353 CD GLU A 26 9.498 17.375 14.073 1.00 1.00 C ATOM 354 OE1 GLU A 26 9.369 18.617 14.129 1.00 1.00 O ATOM 355 OE2 GLU A 26 10.270 16.736 14.816 1.00 1.00 O ATOM 0 H GLU A 26 10.631 15.546 9.723 1.00 1.00 H new ATOM 0 HA GLU A 26 8.491 14.602 11.477 1.00 1.00 H new ATOM 0 HB2 GLU A 26 10.486 16.330 11.918 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.363 17.468 11.200 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.716 17.102 12.896 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.459 15.605 13.423 1.00 1.00 H new ATOM 362 N ASN A 27 6.494 15.706 10.471 1.00 1.00 N ATOM 363 CA ASN A 27 5.297 16.160 9.768 1.00 1.00 C ATOM 364 C ASN A 27 4.801 17.471 10.363 1.00 1.00 C ATOM 365 O ASN A 27 5.479 18.090 11.182 1.00 1.00 O ATOM 366 CB ASN A 27 4.183 15.110 9.853 1.00 1.00 C ATOM 367 CG ASN A 27 4.658 13.852 10.576 1.00 1.00 C ATOM 368 OD1 ASN A 27 5.755 13.356 10.321 1.00 1.00 O ATOM 369 ND2 ASN A 27 3.830 13.339 11.478 1.00 1.00 N ATOM 0 H ASN A 27 6.305 15.202 11.338 1.00 1.00 H new ATOM 0 HA ASN A 27 5.560 16.312 8.721 1.00 1.00 H new ATOM 0 HB2 ASN A 27 3.324 15.530 10.376 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.848 14.850 8.849 1.00 1.00 H new ATOM 0 HD21 ASN A 27 4.094 12.499 11.993 1.00 1.00 H new ATOM 0 HD22 ASN A 27 2.930 13.785 11.656 1.00 1.00 H new ATOM 376 N GLU A 28 3.610 17.886 9.946 1.00 1.00 N ATOM 377 CA GLU A 28 3.011 19.118 10.434 1.00 1.00 C ATOM 378 C GLU A 28 2.167 18.835 11.670 1.00 1.00 C ATOM 379 O GLU A 28 1.948 19.717 12.500 1.00 1.00 O ATOM 380 CB GLU A 28 2.147 19.746 9.344 1.00 1.00 C ATOM 381 CG GLU A 28 1.489 21.033 9.836 1.00 1.00 C ATOM 382 CD GLU A 28 1.196 21.957 8.661 1.00 1.00 C ATOM 383 OE1 GLU A 28 0.210 21.705 7.936 1.00 1.00 O ATOM 384 OE2 GLU A 28 1.952 22.932 8.467 1.00 1.00 O ATOM 0 H GLU A 28 3.039 17.382 9.267 1.00 1.00 H new ATOM 0 HA GLU A 28 3.805 19.815 10.701 1.00 1.00 H new ATOM 0 HB2 GLU A 28 2.760 19.959 8.468 1.00 1.00 H new ATOM 0 HB3 GLU A 28 1.379 19.038 9.031 1.00 1.00 H new ATOM 0 HG2 GLU A 28 0.564 20.799 10.363 1.00 1.00 H new ATOM 0 HG3 GLU A 28 2.143 21.535 10.548 1.00 1.00 H new ATOM 391 N ASN A 29 1.698 17.597 11.784 1.00 1.00 N ATOM 392 CA ASN A 29 0.878 17.190 12.919 1.00 1.00 C ATOM 393 C ASN A 29 1.661 17.348 14.215 1.00 1.00 C ATOM 394 O ASN A 29 1.081 17.437 15.297 1.00 1.00 O ATOM 395 CB ASN A 29 0.442 15.738 12.748 1.00 1.00 C ATOM 396 CG ASN A 29 -0.819 15.466 13.558 1.00 1.00 C ATOM 397 OD1 ASN A 29 -1.604 16.375 13.828 1.00 1.00 O ATOM 398 ND2 ASN A 29 -1.011 14.211 13.947 1.00 1.00 N ATOM 0 H ASN A 29 1.872 16.857 11.103 1.00 1.00 H new ATOM 0 HA ASN A 29 -0.006 17.826 12.963 1.00 1.00 H new ATOM 0 HB2 ASN A 29 0.258 15.528 11.694 1.00 1.00 H new ATOM 0 HB3 ASN A 29 1.241 15.071 13.071 1.00 1.00 H new ATOM 0 HD21 ASN A 29 -1.837 13.967 14.493 1.00 1.00 H new ATOM 0 HD22 ASN A 29 -0.332 13.491 13.699 1.00 1.00 H new ATOM 405 N GLY A 30 2.985 17.386 14.097 1.00 1.00 N ATOM 406 CA GLY A 30 3.854 17.539 15.254 1.00 1.00 C ATOM 407 C GLY A 30 4.484 16.208 15.640 1.00 1.00 C ATOM 408 O GLY A 30 5.001 16.052 16.746 1.00 1.00 O ATOM 0 H GLY A 30 3.479 17.312 13.207 1.00 1.00 H new ATOM 0 HA2 GLY A 30 4.636 18.266 15.033 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.282 17.932 16.094 1.00 1.00 H new ATOM 412 N ASN A 31 4.438 15.248 14.722 1.00 1.00 N ATOM 413 CA ASN A 31 5.003 13.928 14.963 1.00 1.00 C ATOM 414 C ASN A 31 6.171 13.676 14.019 1.00 1.00 C ATOM 415 O ASN A 31 6.581 14.568 13.278 1.00 1.00 O ATOM 416 CB ASN A 31 3.929 12.866 14.755 1.00 1.00 C ATOM 417 CG ASN A 31 3.135 12.658 16.038 1.00 1.00 C ATOM 418 OD1 ASN A 31 3.417 13.281 17.061 1.00 1.00 O ATOM 419 ND2 ASN A 31 2.139 11.782 15.982 1.00 1.00 N ATOM 0 H ASN A 31 4.013 15.362 13.802 1.00 1.00 H new ATOM 0 HA ASN A 31 5.366 13.878 15.990 1.00 1.00 H new ATOM 0 HB2 ASN A 31 3.259 13.169 13.950 1.00 1.00 H new ATOM 0 HB3 ASN A 31 4.391 11.927 14.449 1.00 1.00 H new ATOM 0 HD21 ASN A 31 1.571 11.602 16.810 1.00 1.00 H new ATOM 0 HD22 ASN A 31 1.942 11.289 15.111 1.00 1.00 H new ATOM 426 N THR A 32 6.701 12.458 14.042 1.00 1.00 N ATOM 427 CA THR A 32 7.818 12.096 13.177 1.00 1.00 C ATOM 428 C THR A 32 7.636 10.680 12.644 1.00 1.00 C ATOM 429 O THR A 32 7.477 9.732 13.413 1.00 1.00 O ATOM 430 CB THR A 32 9.143 12.222 13.937 1.00 1.00 C ATOM 431 OG1 THR A 32 10.185 12.560 13.036 1.00 1.00 O ATOM 432 CG2 THR A 32 9.494 10.929 14.673 1.00 1.00 C ATOM 0 H THR A 32 6.376 11.706 14.649 1.00 1.00 H new ATOM 0 HA THR A 32 7.842 12.782 12.330 1.00 1.00 H new ATOM 0 HB THR A 32 9.029 13.011 14.680 1.00 1.00 H new ATOM 0 HG1 THR A 32 11.029 12.641 13.527 1.00 1.00 H new ATOM 0 HG21 THR A 32 10.439 11.056 15.200 1.00 1.00 H new ATOM 0 HG22 THR A 32 8.707 10.693 15.390 1.00 1.00 H new ATOM 0 HG23 THR A 32 9.586 10.115 13.954 1.00 1.00 H new ATOM 440 N VAL A 33 7.659 10.543 11.322 1.00 1.00 N ATOM 441 CA VAL A 33 7.498 9.243 10.682 1.00 1.00 C ATOM 442 C VAL A 33 8.741 8.910 9.871 1.00 1.00 C ATOM 443 O VAL A 33 9.731 9.634 9.919 1.00 1.00 O ATOM 444 CB VAL A 33 6.273 9.253 9.770 1.00 1.00 C ATOM 445 CG1 VAL A 33 5.665 7.858 9.669 1.00 1.00 C ATOM 446 CG2 VAL A 33 5.235 10.251 10.277 1.00 1.00 C ATOM 0 H VAL A 33 7.788 11.319 10.672 1.00 1.00 H new ATOM 0 HA VAL A 33 7.358 8.485 11.453 1.00 1.00 H new ATOM 0 HB VAL A 33 6.592 9.562 8.774 1.00 1.00 H new ATOM 0 HG11 VAL A 33 4.794 7.887 9.015 1.00 1.00 H new ATOM 0 HG12 VAL A 33 6.403 7.168 9.260 1.00 1.00 H new ATOM 0 HG13 VAL A 33 5.363 7.520 10.660 1.00 1.00 H new ATOM 0 HG21 VAL A 33 4.370 10.244 9.614 1.00 1.00 H new ATOM 0 HG22 VAL A 33 4.924 9.972 11.284 1.00 1.00 H new ATOM 0 HG23 VAL A 33 5.670 11.250 10.295 1.00 1.00 H new ATOM 456 N LYS A 34 8.688 7.816 9.126 1.00 1.00 N ATOM 457 CA LYS A 34 9.817 7.401 8.307 1.00 1.00 C ATOM 458 C LYS A 34 9.432 7.416 6.832 1.00 1.00 C ATOM 459 O LYS A 34 8.344 6.978 6.463 1.00 1.00 O ATOM 460 CB LYS A 34 10.257 5.999 8.706 1.00 1.00 C ATOM 461 CG LYS A 34 11.373 6.045 9.743 1.00 1.00 C ATOM 462 CD LYS A 34 11.610 4.669 10.359 1.00 1.00 C ATOM 463 CE LYS A 34 12.509 3.811 9.473 1.00 1.00 C ATOM 464 NZ LYS A 34 13.949 4.135 9.687 1.00 1.00 N ATOM 0 H LYS A 34 7.877 7.200 9.072 1.00 1.00 H new ATOM 0 HA LYS A 34 10.640 8.098 8.466 1.00 1.00 H new ATOM 0 HB2 LYS A 34 9.406 5.449 9.108 1.00 1.00 H new ATOM 0 HB3 LYS A 34 10.599 5.458 7.824 1.00 1.00 H new ATOM 0 HG2 LYS A 34 12.292 6.401 9.277 1.00 1.00 H new ATOM 0 HG3 LYS A 34 11.116 6.758 10.526 1.00 1.00 H new ATOM 0 HD2 LYS A 34 12.067 4.782 11.342 1.00 1.00 H new ATOM 0 HD3 LYS A 34 10.655 4.165 10.507 1.00 1.00 H new ATOM 0 HE2 LYS A 34 12.335 2.757 9.688 1.00 1.00 H new ATOM 0 HE3 LYS A 34 12.250 3.970 8.426 1.00 1.00 H new ATOM 0 HZ1 LYS A 34 14.538 3.479 9.135 1.00 1.00 H new ATOM 0 HZ2 LYS A 34 14.135 5.111 9.379 1.00 1.00 H new ATOM 0 HZ3 LYS A 34 14.180 4.041 10.697 1.00 1.00 H new ATOM 478 N ARG A 35 10.332 7.917 5.992 1.00 1.00 N ATOM 479 CA ARG A 35 10.089 7.981 4.556 1.00 1.00 C ATOM 480 C ARG A 35 11.232 7.312 3.803 1.00 1.00 C ATOM 481 O ARG A 35 12.074 6.644 4.406 1.00 1.00 O ATOM 482 CB ARG A 35 9.943 9.434 4.116 1.00 1.00 C ATOM 483 CG ARG A 35 8.714 10.075 4.749 1.00 1.00 C ATOM 484 CD ARG A 35 8.888 11.583 4.883 1.00 1.00 C ATOM 485 NE ARG A 35 7.736 12.162 5.556 1.00 1.00 N ATOM 486 CZ ARG A 35 7.585 12.087 6.874 1.00 1.00 C ATOM 487 NH1 ARG A 35 8.377 11.302 7.591 1.00 1.00 N ATOM 488 NH2 ARG A 35 6.644 12.800 7.477 1.00 1.00 N ATOM 0 H ARG A 35 11.238 8.285 6.282 1.00 1.00 H new ATOM 0 HA ARG A 35 9.164 7.452 4.328 1.00 1.00 H new ATOM 0 HB2 ARG A 35 10.835 9.994 4.397 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.864 9.483 3.030 1.00 1.00 H new ATOM 0 HG2 ARG A 35 7.835 9.860 4.142 1.00 1.00 H new ATOM 0 HG3 ARG A 35 8.538 9.638 5.732 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.796 11.803 5.445 1.00 1.00 H new ATOM 0 HD3 ARG A 35 9.006 12.032 3.897 1.00 1.00 H new ATOM 0 HE ARG A 35 7.025 12.638 5.001 1.00 1.00 H new ATOM 0 HH11 ARG A 35 9.104 10.754 7.131 1.00 1.00 H new ATOM 0 HH12 ARG A 35 8.259 11.246 8.603 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.035 13.407 6.929 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.529 12.741 8.489 1.00 1.00 H new ATOM 502 N CYS A 36 11.257 7.483 2.486 1.00 1.00 N ATOM 503 CA CYS A 36 12.298 6.880 1.662 1.00 1.00 C ATOM 504 C CYS A 36 13.230 7.947 1.107 1.00 1.00 C ATOM 505 O CYS A 36 12.805 9.060 0.792 1.00 1.00 O ATOM 506 CB CYS A 36 11.670 6.093 0.518 1.00 1.00 C ATOM 507 SG CYS A 36 12.675 4.677 0.048 1.00 1.00 S ATOM 0 H CYS A 36 10.571 8.032 1.968 1.00 1.00 H new ATOM 0 HA CYS A 36 12.880 6.202 2.286 1.00 1.00 H new ATOM 0 HB2 CYS A 36 10.678 5.752 0.813 1.00 1.00 H new ATOM 0 HB3 CYS A 36 11.539 6.747 -0.344 1.00 1.00 H new ATOM 512 N ASP A 37 14.506 7.594 0.990 1.00 1.00 N ATOM 513 CA ASP A 37 15.520 8.507 0.476 1.00 1.00 C ATOM 514 C ASP A 37 15.430 8.603 -1.042 1.00 1.00 C ATOM 515 O ASP A 37 15.033 9.673 -1.549 1.00 0.00 O ATOM 516 CB ASP A 37 16.905 8.012 0.884 1.00 1.00 C ATOM 517 CG ASP A 37 17.265 8.539 2.267 1.00 1.00 C ATOM 518 OD1 ASP A 37 17.750 9.687 2.359 1.00 1.00 O ATOM 519 OD2 ASP A 37 17.064 7.803 3.256 1.00 1.00 O ATOM 520 OXT ASP A 37 15.756 7.607 -1.723 1.00 0.00 O ATOM 0 H ASP A 37 14.864 6.674 1.247 1.00 1.00 H new ATOM 0 HA ASP A 37 15.349 9.498 0.896 1.00 1.00 H new ATOM 0 HB2 ASP A 37 16.924 6.922 0.886 1.00 1.00 H new ATOM 0 HB3 ASP A 37 17.646 8.342 0.156 1.00 1.00 H new