USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 222 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= -0.012 (180deg=-0.114) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= 2.45 (180deg=1.74) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -0.0905 X(o=-0.091,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 15.808 25.904 20.217 1.00 0.00 N ATOM 34 CA CYS A 3 17.069 26.609 20.484 1.00 0.00 C ATOM 35 C CYS A 3 17.441 27.688 19.448 1.00 0.00 C ATOM 36 O CYS A 3 17.093 27.609 18.268 1.00 0.00 O ATOM 37 CB CYS A 3 18.147 25.527 20.631 1.00 0.00 C ATOM 38 SG CYS A 3 19.836 26.066 21.005 1.00 0.00 S ATOM 0 HA CYS A 3 16.966 27.194 21.398 1.00 0.00 H new ATOM 0 HB2 CYS A 3 17.831 24.844 21.419 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.175 24.954 19.704 1.00 0.00 H new ATOM 43 N ASN A 4 18.213 28.683 19.891 1.00 0.00 N ATOM 44 CA ASN A 4 18.831 29.722 19.084 1.00 0.00 C ATOM 45 C ASN A 4 20.291 29.864 19.531 1.00 0.00 C ATOM 46 O ASN A 4 20.584 30.014 20.716 1.00 0.00 O ATOM 47 CB ASN A 4 18.049 31.038 19.214 1.00 0.00 C ATOM 48 CG ASN A 4 16.656 30.952 18.631 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.652 30.908 19.337 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.562 30.920 17.328 1.00 0.00 N ATOM 0 H ASN A 4 18.432 28.785 20.882 1.00 0.00 H new ATOM 0 HA ASN A 4 18.811 29.456 18.027 1.00 0.00 H new ATOM 0 HB2 ASN A 4 17.981 31.312 20.267 1.00 0.00 H new ATOM 0 HB3 ASN A 4 18.600 31.834 18.712 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.646 30.858 16.884 1.00 0.00 H new ATOM 0 HD22 ASN A 4 17.405 30.957 16.755 1.00 0.00 H new ATOM 57 N LEU A 5 21.203 29.776 18.571 1.00 0.00 N ATOM 58 CA LEU A 5 22.641 29.655 18.781 1.00 0.00 C ATOM 59 C LEU A 5 23.233 30.741 19.682 1.00 0.00 C ATOM 60 O LEU A 5 23.856 30.410 20.689 1.00 0.00 O ATOM 61 CB LEU A 5 23.258 29.616 17.384 1.00 0.00 C ATOM 62 CG LEU A 5 24.682 29.090 17.236 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.753 30.086 17.670 1.00 0.00 C ATOM 64 CD2 LEU A 5 24.911 27.755 17.941 1.00 0.00 C ATOM 0 H LEU A 5 20.951 29.787 17.583 1.00 0.00 H new ATOM 0 HA LEU A 5 22.872 28.747 19.337 1.00 0.00 H new ATOM 0 HB2 LEU A 5 22.611 29.007 16.752 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.234 30.629 16.982 1.00 0.00 H new ATOM 0 HG LEU A 5 24.786 28.933 16.162 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.739 29.641 17.536 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.677 30.989 17.064 1.00 0.00 H new ATOM 0 HD13 LEU A 5 25.609 30.340 18.720 1.00 0.00 H new ATOM 0 HD21 LEU A 5 25.944 27.439 17.795 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.713 27.868 19.007 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.240 27.004 17.525 1.00 0.00 H new ATOM 76 N ARG A 6 22.995 32.022 19.380 1.00 0.00 N ATOM 77 CA ARG A 6 23.504 33.141 20.197 1.00 0.00 C ATOM 78 C ARG A 6 22.898 33.160 21.606 1.00 0.00 C ATOM 79 O ARG A 6 23.633 33.343 22.574 1.00 0.00 O ATOM 80 CB ARG A 6 23.343 34.467 19.430 1.00 0.00 C ATOM 81 CG ARG A 6 24.188 35.622 19.999 1.00 0.00 C ATOM 82 CD ARG A 6 23.471 36.479 21.054 1.00 0.00 C ATOM 83 NE ARG A 6 22.334 37.246 20.499 1.00 0.00 N ATOM 84 CZ ARG A 6 22.415 38.314 19.724 1.00 0.00 C ATOM 85 NH1 ARG A 6 23.536 38.828 19.328 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.343 38.908 19.301 1.00 0.00 N ATOM 0 H ARG A 6 22.449 32.316 18.570 1.00 0.00 H new ATOM 0 HA ARG A 6 24.571 32.995 20.365 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.618 34.308 18.387 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.293 34.758 19.442 1.00 0.00 H new ATOM 0 HG2 ARG A 6 25.095 35.208 20.441 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.499 36.266 19.177 1.00 0.00 H new ATOM 0 HD2 ARG A 6 23.110 35.833 21.855 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.186 37.171 21.500 1.00 0.00 H new ATOM 0 HE ARG A 6 21.398 36.919 20.737 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.420 38.407 19.614 1.00 0.00 H new ATOM 0 HH12 ARG A 6 23.535 39.654 18.730 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.425 38.552 19.566 1.00 0.00 H new ATOM 0 HH22 ARG A 6 21.418 39.731 18.704 1.00 0.00 H new ATOM 100 N ARG A 7 21.594 32.897 21.764 1.00 0.00 N ATOM 101 CA ARG A 7 20.931 32.728 23.078 1.00 0.00 C ATOM 102 C ARG A 7 21.565 31.594 23.897 1.00 0.00 C ATOM 103 O ARG A 7 21.771 31.758 25.102 1.00 0.00 O ATOM 104 CB ARG A 7 19.419 32.501 22.857 1.00 0.00 C ATOM 105 CG ARG A 7 18.559 32.463 24.136 1.00 0.00 C ATOM 106 CD ARG A 7 18.448 33.815 24.857 1.00 0.00 C ATOM 107 NE ARG A 7 17.670 34.800 24.083 1.00 0.00 N ATOM 108 CZ ARG A 7 17.638 36.107 24.265 1.00 0.00 C ATOM 109 NH1 ARG A 7 18.314 36.725 25.188 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 16.900 36.845 23.495 1.00 0.00 N ATOM 0 H ARG A 7 20.955 32.793 20.976 1.00 0.00 H new ATOM 0 HA ARG A 7 21.071 33.637 23.663 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.041 33.293 22.210 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.285 31.561 22.322 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.558 32.118 23.878 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.981 31.730 24.824 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.979 33.668 25.830 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.447 34.209 25.042 1.00 0.00 H new ATOM 0 HE ARG A 7 17.095 34.432 23.325 1.00 0.00 H new ATOM 0 HH11 ARG A 7 18.912 36.196 25.823 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.246 37.739 25.277 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.348 36.415 22.753 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.872 37.855 23.631 1.00 0.00 H new ATOM 124 N CYS A 8 21.919 30.480 23.253 1.00 0.00 N ATOM 125 CA CYS A 8 22.612 29.347 23.871 1.00 0.00 C ATOM 126 C CYS A 8 24.086 29.660 24.211 1.00 0.00 C ATOM 127 O CYS A 8 24.537 29.363 25.313 1.00 0.00 O ATOM 128 CB CYS A 8 22.468 28.133 22.944 1.00 0.00 C ATOM 129 SG CYS A 8 23.131 26.572 23.586 1.00 0.00 S ATOM 0 H CYS A 8 21.727 30.337 22.262 1.00 0.00 H new ATOM 0 HA CYS A 8 22.150 29.126 24.833 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.410 27.993 22.720 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.966 28.358 22.001 1.00 0.00 H new ATOM 134 N GLU A 9 24.825 30.335 23.327 1.00 0.00 N ATOM 135 CA GLU A 9 26.196 30.818 23.586 1.00 0.00 C ATOM 136 C GLU A 9 26.262 31.788 24.776 1.00 0.00 C ATOM 137 O GLU A 9 27.163 31.658 25.608 1.00 0.00 O ATOM 138 CB GLU A 9 26.773 31.498 22.330 1.00 0.00 C ATOM 139 CG GLU A 9 27.342 30.509 21.299 1.00 0.00 C ATOM 140 CD GLU A 9 28.789 30.093 21.578 1.00 0.00 C ATOM 141 OE1 GLU A 9 29.554 29.881 20.600 1.00 0.00 O ATOM 142 OE2 GLU A 9 29.166 29.983 22.767 1.00 0.00 O1- ATOM 0 H GLU A 9 24.487 30.568 22.393 1.00 0.00 H new ATOM 0 HA GLU A 9 26.795 29.944 23.840 1.00 0.00 H new ATOM 0 HB2 GLU A 9 25.991 32.092 21.857 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.560 32.189 22.631 1.00 0.00 H new ATOM 0 HG2 GLU A 9 26.715 29.618 21.279 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.288 30.960 20.308 1.00 0.00 H new ATOM 149 N LEU A 10 25.300 32.712 24.907 1.00 0.00 N ATOM 150 CA LEU A 10 25.172 33.595 26.074 1.00 0.00 C ATOM 151 C LEU A 10 24.779 32.824 27.344 1.00 0.00 C ATOM 152 O LEU A 10 25.251 33.168 28.428 1.00 0.00 O ATOM 153 CB LEU A 10 24.134 34.699 25.794 1.00 0.00 C ATOM 154 CG LEU A 10 24.533 35.757 24.746 1.00 0.00 C ATOM 155 CD1 LEU A 10 23.359 36.720 24.553 1.00 0.00 C ATOM 156 CD2 LEU A 10 25.746 36.586 25.164 1.00 0.00 C ATOM 0 H LEU A 10 24.582 32.869 24.199 1.00 0.00 H new ATOM 0 HA LEU A 10 26.150 34.044 26.248 1.00 0.00 H new ATOM 0 HB2 LEU A 10 23.209 34.225 25.467 1.00 0.00 H new ATOM 0 HB3 LEU A 10 23.916 35.210 26.732 1.00 0.00 H new ATOM 0 HG LEU A 10 24.789 35.221 23.832 1.00 0.00 H new ATOM 0 HD11 LEU A 10 23.626 37.475 23.814 1.00 0.00 H new ATOM 0 HD12 LEU A 10 22.487 36.166 24.207 1.00 0.00 H new ATOM 0 HD13 LEU A 10 23.127 37.206 25.501 1.00 0.00 H new ATOM 0 HD21 LEU A 10 25.976 37.312 24.385 1.00 0.00 H new ATOM 0 HD22 LEU A 10 25.526 37.110 26.094 1.00 0.00 H new ATOM 0 HD23 LEU A 10 26.603 35.928 25.312 1.00 0.00 H new ATOM 168 N SER A 11 23.954 31.777 27.214 1.00 0.00 N ATOM 169 CA SER A 11 23.548 30.898 28.321 1.00 0.00 C ATOM 170 C SER A 11 24.742 30.113 28.878 1.00 0.00 C ATOM 171 O SER A 11 24.992 30.112 30.086 1.00 0.00 O ATOM 172 CB SER A 11 22.439 29.942 27.849 1.00 0.00 C ATOM 173 OG SER A 11 21.920 29.160 28.906 1.00 0.00 O ATOM 0 H SER A 11 23.542 31.511 26.320 1.00 0.00 H new ATOM 0 HA SER A 11 23.161 31.519 29.129 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.632 30.519 27.397 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.834 29.285 27.074 1.00 0.00 H new ATOM 0 HG SER A 11 21.218 28.569 28.562 1.00 0.00 H new ATOM 179 N CYS A 12 25.526 29.486 27.999 1.00 0.00 N ATOM 180 CA CYS A 12 26.717 28.731 28.375 1.00 0.00 C ATOM 181 C CYS A 12 27.869 29.635 28.842 1.00 0.00 C ATOM 182 O CYS A 12 28.615 29.237 29.740 1.00 0.00 O ATOM 183 CB CYS A 12 27.125 27.848 27.197 1.00 0.00 C ATOM 184 SG CYS A 12 25.888 26.604 26.735 1.00 0.00 S ATOM 0 H CYS A 12 25.347 29.490 26.995 1.00 0.00 H new ATOM 0 HA CYS A 12 26.479 28.105 29.235 1.00 0.00 H new ATOM 0 HB2 CYS A 12 27.325 28.483 26.334 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.058 27.342 27.443 1.00 0.00 H new ATOM 189 N ARG A 13 27.981 30.874 28.336 1.00 0.00 N ATOM 190 CA ARG A 13 28.967 31.864 28.810 1.00 0.00 C ATOM 191 C ARG A 13 28.852 32.129 30.317 1.00 0.00 C ATOM 192 O ARG A 13 29.873 32.203 30.999 1.00 0.00 O ATOM 193 CB ARG A 13 28.832 33.158 27.988 1.00 0.00 C ATOM 194 CG ARG A 13 29.916 34.177 28.353 1.00 0.00 C ATOM 195 CD ARG A 13 29.867 35.454 27.510 1.00 0.00 C ATOM 196 NE ARG A 13 28.681 36.286 27.798 1.00 0.00 N ATOM 197 CZ ARG A 13 28.533 37.563 27.502 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.431 38.265 26.881 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.450 38.188 27.836 1.00 0.00 N ATOM 0 H ARG A 13 27.388 31.221 27.582 1.00 0.00 H new ATOM 0 HA ARG A 13 29.965 31.453 28.658 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.897 32.923 26.926 1.00 0.00 H new ATOM 0 HB3 ARG A 13 27.849 33.596 28.158 1.00 0.00 H new ATOM 0 HG2 ARG A 13 29.814 34.442 29.405 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.895 33.712 28.235 1.00 0.00 H new ATOM 0 HD2 ARG A 13 30.768 36.039 27.693 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.869 35.186 26.453 1.00 0.00 H new ATOM 0 HE ARG A 13 27.901 35.829 28.271 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.309 37.832 26.594 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.259 39.250 26.680 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.707 37.693 28.330 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.339 39.175 27.605 1.00 0.00 H new ATOM 213 N SER A 14 27.629 32.166 30.849 1.00 0.00 N ATOM 214 CA SER A 14 27.343 32.281 32.290 1.00 0.00 C ATOM 215 C SER A 14 27.782 31.067 33.125 1.00 0.00 C ATOM 216 O SER A 14 27.854 31.159 34.351 1.00 0.00 O ATOM 217 CB SER A 14 25.836 32.442 32.495 1.00 0.00 C ATOM 218 OG SER A 14 25.294 33.443 31.651 1.00 0.00 O ATOM 0 H SER A 14 26.784 32.116 30.279 1.00 0.00 H new ATOM 0 HA SER A 14 27.915 33.144 32.630 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.339 31.492 32.298 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.636 32.697 33.536 1.00 0.00 H new ATOM 0 HG SER A 14 24.330 33.517 31.808 1.00 0.00 H new ATOM 224 N LEU A 15 28.049 29.924 32.482 1.00 0.00 N ATOM 225 CA LEU A 15 28.646 28.725 33.086 1.00 0.00 C ATOM 226 C LEU A 15 30.162 28.628 32.835 1.00 0.00 C ATOM 227 O LEU A 15 30.830 27.803 33.455 1.00 0.00 O ATOM 228 CB LEU A 15 27.944 27.459 32.547 1.00 0.00 C ATOM 229 CG LEU A 15 26.406 27.441 32.618 1.00 0.00 C ATOM 230 CD1 LEU A 15 25.895 26.094 32.111 1.00 0.00 C ATOM 231 CD2 LEU A 15 25.875 27.655 34.036 1.00 0.00 C ATOM 0 H LEU A 15 27.848 29.803 31.489 1.00 0.00 H new ATOM 0 HA LEU A 15 28.501 28.803 34.164 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.239 27.323 31.506 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.321 26.599 33.100 1.00 0.00 H new ATOM 0 HG LEU A 15 26.049 28.264 31.999 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.806 26.076 32.159 1.00 0.00 H new ATOM 0 HD12 LEU A 15 26.215 25.948 31.079 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.299 25.294 32.732 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.785 27.632 34.024 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.247 26.864 34.687 1.00 0.00 H new ATOM 0 HD23 LEU A 15 26.214 28.621 34.409 1.00 0.00 H new ATOM 243 N GLY A 16 30.706 29.431 31.911 1.00 0.00 N ATOM 244 CA GLY A 16 32.111 29.398 31.483 1.00 0.00 C ATOM 245 C GLY A 16 32.364 28.490 30.276 1.00 0.00 C ATOM 246 O GLY A 16 33.509 28.093 30.034 1.00 0.00 O ATOM 0 H GLY A 16 30.163 30.145 31.425 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.431 30.411 31.238 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.728 29.061 32.316 1.00 0.00 H new ATOM 250 N LEU A 17 31.305 28.138 29.537 1.00 0.00 N ATOM 251 CA LEU A 17 31.295 27.176 28.431 1.00 0.00 C ATOM 252 C LEU A 17 30.841 27.835 27.114 1.00 0.00 C ATOM 253 O LEU A 17 30.315 28.948 27.134 1.00 0.00 O ATOM 254 CB LEU A 17 30.372 25.986 28.775 1.00 0.00 C ATOM 255 CG LEU A 17 30.456 25.411 30.194 1.00 0.00 C ATOM 256 CD1 LEU A 17 29.443 24.286 30.395 1.00 0.00 C ATOM 257 CD2 LEU A 17 31.846 24.870 30.516 1.00 0.00 C ATOM 0 H LEU A 17 30.382 28.539 29.705 1.00 0.00 H new ATOM 0 HA LEU A 17 32.314 26.815 28.290 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.342 26.297 28.599 1.00 0.00 H new ATOM 0 HB3 LEU A 17 30.586 25.180 28.073 1.00 0.00 H new ATOM 0 HG LEU A 17 30.233 26.239 30.867 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.526 23.898 31.410 1.00 0.00 H new ATOM 0 HD12 LEU A 17 28.436 24.671 30.235 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.643 23.485 29.683 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.856 24.474 31.531 1.00 0.00 H new ATOM 0 HD22 LEU A 17 32.099 24.076 29.814 1.00 0.00 H new ATOM 0 HD23 LEU A 17 32.577 25.674 30.433 1.00 0.00 H new ATOM 269 N LEU A 18 30.999 27.159 25.974 1.00 0.00 N ATOM 270 CA LEU A 18 30.393 27.586 24.697 1.00 0.00 C ATOM 271 C LEU A 18 29.054 26.875 24.503 1.00 0.00 C ATOM 272 O LEU A 18 28.855 25.814 25.089 1.00 0.00 O ATOM 273 CB LEU A 18 31.308 27.281 23.503 1.00 0.00 C ATOM 274 CG LEU A 18 32.783 27.681 23.689 1.00 0.00 C ATOM 275 CD1 LEU A 18 33.599 27.260 22.470 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.958 29.188 23.897 1.00 0.00 C ATOM 0 H LEU A 18 31.548 26.302 25.903 1.00 0.00 H new ATOM 0 HA LEU A 18 30.245 28.665 24.742 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.262 26.212 23.294 1.00 0.00 H new ATOM 0 HB3 LEU A 18 30.917 27.795 22.625 1.00 0.00 H new ATOM 0 HG LEU A 18 33.136 27.169 24.584 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.641 27.548 22.612 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.535 26.179 22.345 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.205 27.752 21.581 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.016 29.417 24.023 1.00 0.00 H new ATOM 0 HD22 LEU A 18 32.572 29.722 23.029 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.411 29.498 24.787 1.00 0.00 H new ATOM 288 N GLY A 19 28.152 27.411 23.678 1.00 0.00 N ATOM 289 CA GLY A 19 26.832 26.819 23.411 1.00 0.00 C ATOM 290 C GLY A 19 26.596 26.422 21.951 1.00 0.00 C ATOM 291 O GLY A 19 27.008 27.140 21.041 1.00 0.00 O ATOM 0 H GLY A 19 28.316 28.279 23.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 26.711 25.936 24.038 1.00 0.00 H new ATOM 0 HA3 GLY A 19 26.062 27.530 23.710 1.00 0.00 H new ATOM 295 N LYS A 20 25.899 25.302 21.714 1.00 0.00 N ATOM 296 CA LYS A 20 25.389 24.887 20.393 1.00 0.00 C ATOM 297 C LYS A 20 24.004 24.242 20.494 1.00 0.00 C ATOM 298 O LYS A 20 23.691 23.568 21.474 1.00 0.00 O ATOM 299 CB LYS A 20 26.369 23.943 19.661 1.00 0.00 C ATOM 300 CG LYS A 20 27.548 24.653 18.975 1.00 0.00 C ATOM 301 CD LYS A 20 28.862 24.589 19.775 1.00 0.00 C ATOM 302 CE LYS A 20 30.042 25.263 19.058 1.00 0.00 C ATOM 303 NZ LYS A 20 30.323 24.662 17.732 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.666 24.639 22.454 1.00 0.00 H new ATOM 0 HA LYS A 20 25.298 25.798 19.802 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.763 23.222 20.378 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.816 23.377 18.911 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.709 24.206 17.994 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.285 25.698 18.810 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.713 25.066 20.744 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.111 23.546 19.969 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.828 26.325 18.934 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.932 25.188 19.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.215 25.046 17.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.404 23.630 17.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.548 24.888 17.077 1.00 0.00 H new ATOM 317 N CYS A 21 23.182 24.418 19.460 1.00 0.00 N ATOM 318 CA CYS A 21 21.849 23.816 19.351 1.00 0.00 C ATOM 319 C CYS A 21 21.892 22.369 18.800 1.00 0.00 C ATOM 320 O CYS A 21 21.279 22.057 17.773 1.00 0.00 O ATOM 321 CB CYS A 21 20.946 24.736 18.530 1.00 0.00 C ATOM 322 SG CYS A 21 20.700 26.399 19.194 1.00 0.00 S ATOM 0 H CYS A 21 23.428 24.995 18.656 1.00 0.00 H new ATOM 0 HA CYS A 21 21.426 23.720 20.351 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.365 24.824 17.528 1.00 0.00 H new ATOM 0 HB3 CYS A 21 19.971 24.259 18.427 1.00 0.00 H new ATOM 327 N ILE A 22 22.646 21.486 19.458 1.00 0.00 N ATOM 328 CA ILE A 22 22.844 20.082 19.057 1.00 0.00 C ATOM 329 C ILE A 22 21.514 19.312 19.182 1.00 0.00 C ATOM 330 O ILE A 22 20.938 19.233 20.264 1.00 0.00 O ATOM 331 CB ILE A 22 23.981 19.452 19.900 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.342 20.107 19.562 1.00 0.00 C ATOM 333 CG2 ILE A 22 24.076 17.928 19.693 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.382 19.973 20.683 1.00 0.00 C ATOM 0 H ILE A 22 23.152 21.730 20.309 1.00 0.00 H new ATOM 0 HA ILE A 22 23.150 20.028 18.012 1.00 0.00 H new ATOM 0 HB ILE A 22 23.739 19.638 20.947 1.00 0.00 H new ATOM 0 HG12 ILE A 22 25.739 19.654 18.653 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.184 21.164 19.348 1.00 0.00 H new ATOM 0 HG21 ILE A 22 24.886 17.528 20.303 1.00 0.00 H new ATOM 0 HG22 ILE A 22 23.136 17.462 19.987 1.00 0.00 H new ATOM 0 HG23 ILE A 22 24.273 17.715 18.642 1.00 0.00 H new ATOM 0 HD11 ILE A 22 27.311 20.455 20.377 1.00 0.00 H new ATOM 0 HD12 ILE A 22 26.006 20.451 21.587 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.569 18.918 20.882 1.00 0.00 H new ATOM 346 N GLY A 23 21.006 18.760 18.079 1.00 0.00 N ATOM 347 CA GLY A 23 19.657 18.171 18.019 1.00 0.00 C ATOM 348 C GLY A 23 18.507 19.197 18.028 1.00 0.00 C ATOM 349 O GLY A 23 17.357 18.837 18.292 1.00 0.00 O ATOM 0 H GLY A 23 21.516 18.706 17.197 1.00 0.00 H new ATOM 0 HA2 GLY A 23 19.579 17.566 17.116 1.00 0.00 H new ATOM 0 HA3 GLY A 23 19.531 17.497 18.866 1.00 0.00 H new ATOM 353 N GLU A 24 18.821 20.468 17.743 1.00 0.00 N ATOM 354 CA GLU A 24 17.943 21.646 17.884 1.00 0.00 C ATOM 355 C GLU A 24 17.569 21.966 19.344 1.00 0.00 C ATOM 356 O GLU A 24 16.515 22.539 19.623 1.00 0.00 O ATOM 357 CB GLU A 24 16.738 21.577 16.944 1.00 0.00 C ATOM 358 CG GLU A 24 17.079 21.330 15.464 1.00 0.00 C ATOM 359 CD GLU A 24 15.806 21.317 14.614 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.859 21.653 13.408 1.00 0.00 O ATOM 361 OE2 GLU A 24 14.726 20.954 15.120 1.00 0.00 O1- ATOM 0 H GLU A 24 19.744 20.720 17.388 1.00 0.00 H new ATOM 0 HA GLU A 24 18.532 22.505 17.563 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.075 20.782 17.286 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.182 22.511 17.022 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.754 22.107 15.106 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.603 20.380 15.359 1.00 0.00 H new ATOM 368 N GLU A 25 18.459 21.609 20.272 1.00 0.00 N ATOM 369 CA GLU A 25 18.350 21.818 21.720 1.00 0.00 C ATOM 370 C GLU A 25 19.673 22.384 22.253 1.00 0.00 C ATOM 371 O GLU A 25 20.742 21.983 21.790 1.00 0.00 O ATOM 372 CB GLU A 25 18.083 20.482 22.428 1.00 0.00 C ATOM 373 CG GLU A 25 16.853 19.710 21.937 1.00 0.00 C ATOM 374 CD GLU A 25 16.756 18.339 22.610 1.00 0.00 C ATOM 375 OE1 GLU A 25 15.625 17.844 22.818 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.798 17.731 22.955 1.00 0.00 O1- ATOM 0 H GLU A 25 19.328 21.138 20.019 1.00 0.00 H new ATOM 0 HA GLU A 25 17.530 22.510 21.912 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.960 19.846 22.310 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.969 20.673 23.495 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.951 20.286 22.147 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.907 19.584 20.856 1.00 0.00 H new ATOM 383 N CYS A 26 19.641 23.295 23.224 1.00 0.00 N ATOM 384 CA CYS A 26 20.858 23.918 23.744 1.00 0.00 C ATOM 385 C CYS A 26 21.665 22.949 24.625 1.00 0.00 C ATOM 386 O CYS A 26 21.176 22.468 25.657 1.00 0.00 O ATOM 387 CB CYS A 26 20.513 25.219 24.485 1.00 0.00 C ATOM 388 SG CYS A 26 21.945 26.097 25.183 1.00 0.00 S ATOM 0 H CYS A 26 18.782 23.619 23.668 1.00 0.00 H new ATOM 0 HA CYS A 26 21.500 24.170 22.900 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.994 25.887 23.797 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.817 24.989 25.291 1.00 0.00 H new ATOM 393 N LYS A 27 22.922 22.702 24.237 1.00 0.00 N ATOM 394 CA LYS A 27 23.946 22.007 25.034 1.00 0.00 C ATOM 395 C LYS A 27 25.241 22.812 25.023 1.00 0.00 C ATOM 396 O LYS A 27 25.586 23.431 24.014 1.00 0.00 O ATOM 397 CB LYS A 27 24.193 20.574 24.531 1.00 0.00 C ATOM 398 CG LYS A 27 23.006 19.628 24.790 1.00 0.00 C ATOM 399 CD LYS A 27 22.365 19.146 23.487 1.00 0.00 C ATOM 400 CE LYS A 27 21.031 18.462 23.782 1.00 0.00 C ATOM 401 NZ LYS A 27 20.549 17.709 22.607 1.00 0.00 N1+ ATOM 0 H LYS A 27 23.270 22.992 23.323 1.00 0.00 H new ATOM 0 HA LYS A 27 23.579 21.927 26.057 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.401 20.602 23.461 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.082 20.173 25.018 1.00 0.00 H new ATOM 0 HG2 LYS A 27 23.346 18.768 25.367 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.258 20.141 25.394 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.209 19.990 22.815 1.00 0.00 H new ATOM 0 HD3 LYS A 27 23.034 18.452 22.978 1.00 0.00 H new ATOM 0 HE2 LYS A 27 21.145 17.786 24.629 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.291 19.209 24.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 19.533 17.514 22.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 20.706 18.271 21.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 21.068 16.811 22.534 1.00 0.00 H new ATOM 415 N CYS A 28 25.954 22.795 26.146 1.00 0.00 N ATOM 416 CA CYS A 28 27.244 23.458 26.268 1.00 0.00 C ATOM 417 C CYS A 28 28.407 22.507 25.942 1.00 0.00 C ATOM 418 O CYS A 28 28.328 21.296 26.171 1.00 0.00 O ATOM 419 CB CYS A 28 27.384 24.102 27.652 1.00 0.00 C ATOM 420 SG CYS A 28 26.007 25.168 28.176 1.00 0.00 S ATOM 0 H CYS A 28 25.651 22.320 26.996 1.00 0.00 H new ATOM 0 HA CYS A 28 27.291 24.256 25.527 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.505 23.309 28.390 1.00 0.00 H new ATOM 0 HB3 CYS A 28 28.300 24.692 27.666 1.00 0.00 H new ATOM 425 N VAL A 29 29.504 23.068 25.433 1.00 0.00 N ATOM 426 CA VAL A 29 30.739 22.358 25.064 1.00 0.00 C ATOM 427 C VAL A 29 31.963 23.080 25.624 1.00 0.00 C ATOM 428 O VAL A 29 31.961 24.300 25.810 1.00 0.00 O ATOM 429 CB VAL A 29 30.852 22.130 23.539 1.00 0.00 C ATOM 430 CG1 VAL A 29 29.711 21.249 23.007 1.00 0.00 C ATOM 431 CG2 VAL A 29 30.887 23.431 22.731 1.00 0.00 C ATOM 0 H VAL A 29 29.564 24.071 25.257 1.00 0.00 H new ATOM 0 HA VAL A 29 30.696 21.367 25.517 1.00 0.00 H new ATOM 0 HB VAL A 29 31.806 21.621 23.403 1.00 0.00 H new ATOM 0 HG11 VAL A 29 29.827 21.113 21.932 1.00 0.00 H new ATOM 0 HG12 VAL A 29 29.741 20.278 23.501 1.00 0.00 H new ATOM 0 HG13 VAL A 29 28.754 21.730 23.211 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.967 23.198 21.669 1.00 0.00 H new ATOM 0 HG22 VAL A 29 29.972 23.996 22.911 1.00 0.00 H new ATOM 0 HG23 VAL A 29 31.747 24.027 23.037 1.00 0.00 H new ATOM 441 N TYR A 30 33.012 22.316 25.936 1.00 0.00 N ATOM 442 CA TYR A 30 34.179 22.806 26.675 1.00 0.00 C ATOM 443 C TYR A 30 35.243 23.484 25.794 1.00 0.00 C ATOM 444 O TYR A 30 36.046 24.266 26.319 1.00 0.00 O ATOM 445 CB TYR A 30 34.775 21.641 27.483 1.00 0.00 C ATOM 446 CG TYR A 30 33.802 21.058 28.490 1.00 0.00 C ATOM 447 CD1 TYR A 30 33.480 21.787 29.650 1.00 0.00 C ATOM 448 CD2 TYR A 30 33.175 19.821 28.248 1.00 0.00 C ATOM 449 CE1 TYR A 30 32.502 21.312 30.544 1.00 0.00 C ATOM 450 CE2 TYR A 30 32.198 19.337 29.142 1.00 0.00 C ATOM 451 CZ TYR A 30 31.848 20.091 30.279 1.00 0.00 C ATOM 452 OH TYR A 30 30.903 19.618 31.138 1.00 0.00 O ATOM 0 H TYR A 30 33.076 21.331 25.681 1.00 0.00 H new ATOM 0 HA TYR A 30 33.836 23.596 27.344 1.00 0.00 H new ATOM 0 HB2 TYR A 30 35.093 20.856 26.797 1.00 0.00 H new ATOM 0 HB3 TYR A 30 35.666 21.988 28.006 1.00 0.00 H new ATOM 0 HD1 TYR A 30 33.987 22.718 29.856 1.00 0.00 H new ATOM 0 HD2 TYR A 30 33.443 19.242 27.376 1.00 0.00 H new ATOM 0 HE1 TYR A 30 32.254 21.880 31.428 1.00 0.00 H new ATOM 0 HE2 TYR A 30 31.718 18.388 28.955 1.00 0.00 H new ATOM 0 HH TYR A 30 30.553 18.766 30.803 1.00 0.00 H new ATOM 462 N ASN A 31 35.254 23.200 24.486 1.00 0.00 N ATOM 463 CA ASN A 31 36.242 23.670 23.503 1.00 0.00 C ATOM 464 C ASN A 31 35.714 23.661 22.056 1.00 0.00 C ATOM 465 O ASN A 31 34.828 22.828 21.752 1.00 0.00 O ATOM 466 CB ASN A 31 37.552 22.845 23.642 1.00 0.00 C ATOM 467 CG ASN A 31 37.432 21.324 23.621 1.00 0.00 C ATOM 468 OD1 ASN A 31 38.245 20.616 24.210 1.00 0.00 O ATOM 469 ND2 ASN A 31 36.428 20.777 22.985 1.00 0.00 N ATOM 470 OXT ASN A 31 36.259 24.411 21.219 1.00 0.00 O1- ATOM 0 H ASN A 31 34.540 22.607 24.062 1.00 0.00 H new ATOM 0 HA ASN A 31 36.452 24.716 23.725 1.00 0.00 H new ATOM 0 HB2 ASN A 31 38.223 23.141 22.835 1.00 0.00 H new ATOM 0 HB3 ASN A 31 38.032 23.132 24.577 1.00 0.00 H new ATOM 0 HD21 ASN A 31 36.320 19.763 22.978 1.00 0.00 H new ATOM 0 HD22 ASN A 31 35.753 21.365 22.496 1.00 0.00 H new