USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.344 23.499 15.512 1.00 0.00 N ATOM 34 CA CYS A 3 30.070 23.203 16.181 1.00 0.00 C ATOM 35 C CYS A 3 29.011 24.240 15.757 1.00 0.00 C ATOM 36 O CYS A 3 29.309 25.436 15.698 1.00 0.00 O ATOM 37 CB CYS A 3 30.285 23.218 17.705 1.00 0.00 C ATOM 38 SG CYS A 3 30.960 24.763 18.369 1.00 0.00 S ATOM 0 HA CYS A 3 29.712 22.215 15.891 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.331 23.016 18.193 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.957 22.402 17.970 1.00 0.00 H new ATOM 43 N ASN A 4 27.776 23.815 15.476 1.00 0.00 N ATOM 44 CA ASN A 4 26.675 24.728 15.137 1.00 0.00 C ATOM 45 C ASN A 4 25.863 25.075 16.398 1.00 0.00 C ATOM 46 O ASN A 4 24.886 24.416 16.757 1.00 0.00 O ATOM 47 CB ASN A 4 25.854 24.158 13.971 1.00 0.00 C ATOM 48 CG ASN A 4 26.651 24.174 12.675 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.800 25.203 12.026 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.208 23.065 12.263 1.00 0.00 N ATOM 0 H ASN A 4 27.509 22.831 15.476 1.00 0.00 H new ATOM 0 HA ASN A 4 27.064 25.680 14.776 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.551 23.137 14.202 1.00 0.00 H new ATOM 0 HB3 ASN A 4 24.941 24.741 13.847 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.762 23.060 11.407 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.088 22.205 12.798 1.00 0.00 H new ATOM 57 N LEU A 5 26.311 26.119 17.095 1.00 0.00 N ATOM 58 CA LEU A 5 25.851 26.462 18.441 1.00 0.00 C ATOM 59 C LEU A 5 24.375 26.891 18.526 1.00 0.00 C ATOM 60 O LEU A 5 23.687 26.438 19.437 1.00 0.00 O ATOM 61 CB LEU A 5 26.819 27.510 19.009 1.00 0.00 C ATOM 62 CG LEU A 5 26.493 28.016 20.426 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.471 26.893 21.469 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.573 29.022 20.822 1.00 0.00 C ATOM 0 H LEU A 5 27.016 26.762 16.734 1.00 0.00 H new ATOM 0 HA LEU A 5 25.868 25.561 19.054 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.823 27.085 19.016 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.839 28.365 18.333 1.00 0.00 H new ATOM 0 HG LEU A 5 25.498 28.460 20.405 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.236 27.310 22.448 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.714 26.158 21.196 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.448 26.411 21.505 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.369 29.399 21.824 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.547 28.534 20.810 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.574 29.852 20.115 1.00 0.00 H new ATOM 76 N ARG A 6 23.849 27.694 17.589 1.00 0.00 N ATOM 77 CA ARG A 6 22.427 28.102 17.601 1.00 0.00 C ATOM 78 C ARG A 6 21.490 26.916 17.318 1.00 0.00 C ATOM 79 O ARG A 6 20.464 26.785 17.986 1.00 0.00 O ATOM 80 CB ARG A 6 22.207 29.285 16.640 1.00 0.00 C ATOM 81 CG ARG A 6 20.837 29.963 16.826 1.00 0.00 C ATOM 82 CD ARG A 6 20.668 31.215 15.946 1.00 0.00 C ATOM 83 NE ARG A 6 20.717 30.889 14.509 1.00 0.00 N ATOM 84 CZ ARG A 6 20.308 31.629 13.496 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.751 32.799 13.625 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 20.443 31.151 12.297 1.00 0.00 N ATOM 0 H ARG A 6 24.384 28.077 16.810 1.00 0.00 H new ATOM 0 HA ARG A 6 22.170 28.444 18.603 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.995 30.022 16.793 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.296 28.933 15.612 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.048 29.249 16.590 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.713 30.240 17.873 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.717 31.695 16.177 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.453 31.933 16.182 1.00 0.00 H new ATOM 0 HE ARG A 6 21.115 29.981 14.269 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.608 33.196 14.554 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.458 33.318 12.797 1.00 0.00 H new ATOM 0 HH21 ARG A 6 20.855 30.228 12.159 1.00 0.00 H new ATOM 0 HH22 ARG A 6 20.137 31.698 11.492 1.00 0.00 H new ATOM 100 N ARG A 7 21.878 26.008 16.409 1.00 0.00 N ATOM 101 CA ARG A 7 21.192 24.722 16.150 1.00 0.00 C ATOM 102 C ARG A 7 21.179 23.807 17.381 1.00 0.00 C ATOM 103 O ARG A 7 20.163 23.180 17.668 1.00 0.00 O ATOM 104 CB ARG A 7 21.856 24.027 14.945 1.00 0.00 C ATOM 105 CG ARG A 7 21.377 24.608 13.601 1.00 0.00 C ATOM 106 CD ARG A 7 22.339 24.384 12.423 1.00 0.00 C ATOM 107 NE ARG A 7 22.858 23.004 12.318 1.00 0.00 N ATOM 108 CZ ARG A 7 23.722 22.569 11.417 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.206 23.329 10.474 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.140 21.341 11.447 1.00 0.00 N ATOM 0 H ARG A 7 22.697 26.146 15.817 1.00 0.00 H new ATOM 0 HA ARG A 7 20.148 24.933 15.919 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.938 24.131 15.019 1.00 0.00 H new ATOM 0 HB3 ARG A 7 21.636 22.960 14.977 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.412 24.166 13.353 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.215 25.679 13.721 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.826 24.639 11.496 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.180 25.070 12.520 1.00 0.00 H new ATOM 0 HE ARG A 7 22.519 22.327 13.002 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.920 24.306 10.409 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.871 22.947 9.802 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.802 20.705 12.169 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.807 21.012 10.749 1.00 0.00 H new ATOM 124 N CYS A 8 22.260 23.786 18.159 1.00 0.00 N ATOM 125 CA CYS A 8 22.301 23.086 19.445 1.00 0.00 C ATOM 126 C CYS A 8 21.411 23.765 20.500 1.00 0.00 C ATOM 127 O CYS A 8 20.588 23.110 21.134 1.00 0.00 O ATOM 128 CB CYS A 8 23.749 23.006 19.928 1.00 0.00 C ATOM 129 SG CYS A 8 23.924 22.331 21.598 1.00 0.00 S ATOM 0 H CYS A 8 23.133 24.254 17.917 1.00 0.00 H new ATOM 0 HA CYS A 8 21.906 22.080 19.301 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.320 22.389 19.235 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.187 24.004 19.901 1.00 0.00 H new ATOM 134 N GLU A 9 21.525 25.083 20.668 1.00 0.00 N ATOM 135 CA GLU A 9 20.760 25.864 21.647 1.00 0.00 C ATOM 136 C GLU A 9 19.243 25.712 21.467 1.00 0.00 C ATOM 137 O GLU A 9 18.548 25.456 22.449 1.00 0.00 O ATOM 138 CB GLU A 9 21.174 27.340 21.545 1.00 0.00 C ATOM 139 CG GLU A 9 22.475 27.654 22.305 1.00 0.00 C ATOM 140 CD GLU A 9 22.187 28.220 23.700 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.682 29.334 24.010 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.400 27.618 24.467 1.00 0.00 O1- ATOM 0 H GLU A 9 22.166 25.652 20.115 1.00 0.00 H new ATOM 0 HA GLU A 9 20.991 25.479 22.640 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.300 27.604 20.495 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.371 27.965 21.937 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.073 26.747 22.395 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.067 28.371 21.735 1.00 0.00 H new ATOM 149 N LEU A 10 18.727 25.778 20.231 1.00 0.00 N ATOM 150 CA LEU A 10 17.290 25.572 19.972 1.00 0.00 C ATOM 151 C LEU A 10 16.842 24.115 20.213 1.00 0.00 C ATOM 152 O LEU A 10 15.678 23.872 20.548 1.00 0.00 O ATOM 153 CB LEU A 10 16.913 26.122 18.578 1.00 0.00 C ATOM 154 CG LEU A 10 17.392 25.330 17.346 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.429 24.211 16.935 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.527 26.257 16.135 1.00 0.00 C ATOM 0 H LEU A 10 19.279 25.972 19.396 1.00 0.00 H new ATOM 0 HA LEU A 10 16.725 26.148 20.705 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.827 26.196 18.528 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.305 27.136 18.499 1.00 0.00 H new ATOM 0 HG LEU A 10 18.347 24.893 17.637 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.825 23.693 16.062 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.320 23.504 17.758 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.456 24.639 16.693 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.866 25.682 15.273 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.560 26.708 15.913 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.251 27.041 16.356 1.00 0.00 H new ATOM 168 N SER A 11 17.765 23.154 20.092 1.00 0.00 N ATOM 169 CA SER A 11 17.550 21.732 20.391 1.00 0.00 C ATOM 170 C SER A 11 17.570 21.441 21.904 1.00 0.00 C ATOM 171 O SER A 11 16.774 20.637 22.396 1.00 0.00 O ATOM 172 CB SER A 11 18.615 20.908 19.656 1.00 0.00 C ATOM 173 OG SER A 11 18.228 19.552 19.556 1.00 0.00 O ATOM 0 H SER A 11 18.714 23.350 19.773 1.00 0.00 H new ATOM 0 HA SER A 11 16.556 21.450 20.043 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.773 21.319 18.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.565 20.980 20.185 1.00 0.00 H new ATOM 0 HG SER A 11 18.922 19.048 19.082 1.00 0.00 H new ATOM 179 N CYS A 12 18.416 22.143 22.670 1.00 0.00 N ATOM 180 CA CYS A 12 18.420 22.124 24.135 1.00 0.00 C ATOM 181 C CYS A 12 17.198 22.852 24.713 1.00 0.00 C ATOM 182 O CYS A 12 16.617 22.379 25.694 1.00 0.00 O ATOM 183 CB CYS A 12 19.716 22.738 24.680 1.00 0.00 C ATOM 184 SG CYS A 12 21.238 21.859 24.242 1.00 0.00 S ATOM 0 H CYS A 12 19.132 22.753 22.277 1.00 0.00 H new ATOM 0 HA CYS A 12 18.366 21.082 24.450 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.792 23.763 24.318 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.645 22.788 25.767 1.00 0.00 H new ATOM 189 N ARG A 13 16.732 23.942 24.081 1.00 0.00 N ATOM 190 CA ARG A 13 15.482 24.609 24.463 1.00 0.00 C ATOM 191 C ARG A 13 14.262 23.695 24.389 1.00 0.00 C ATOM 192 O ARG A 13 13.408 23.795 25.265 1.00 0.00 O ATOM 193 CB ARG A 13 15.259 25.858 23.597 1.00 0.00 C ATOM 194 CG ARG A 13 14.705 27.017 24.439 1.00 0.00 C ATOM 195 CD ARG A 13 15.773 27.599 25.374 1.00 0.00 C ATOM 196 NE ARG A 13 16.838 28.247 24.600 1.00 0.00 N ATOM 197 CZ ARG A 13 18.140 28.064 24.645 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.744 27.109 25.279 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 18.928 28.871 24.016 1.00 0.00 N ATOM 0 H ARG A 13 17.211 24.382 23.295 1.00 0.00 H new ATOM 0 HA ARG A 13 15.593 24.897 25.508 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.199 26.157 23.134 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.565 25.626 22.789 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.333 27.801 23.779 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.857 26.667 25.028 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.317 28.321 26.051 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.195 26.806 25.991 1.00 0.00 H new ATOM 0 HE ARG A 13 16.521 28.944 23.926 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.202 26.420 25.800 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.762 27.046 25.257 1.00 0.00 H new ATOM 0 HH21 ARG A 13 18.541 29.651 23.484 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.937 28.729 24.051 1.00 0.00 H new ATOM 213 N SER A 14 14.208 22.764 23.433 1.00 0.00 N ATOM 214 CA SER A 14 13.118 21.772 23.377 1.00 0.00 C ATOM 215 C SER A 14 13.097 20.885 24.636 1.00 0.00 C ATOM 216 O SER A 14 12.037 20.655 25.223 1.00 0.00 O ATOM 217 CB SER A 14 13.212 20.943 22.090 1.00 0.00 C ATOM 218 OG SER A 14 12.045 20.159 21.914 1.00 0.00 O ATOM 0 H SER A 14 14.899 22.672 22.689 1.00 0.00 H new ATOM 0 HA SER A 14 12.169 22.307 23.357 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.344 21.605 21.234 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.088 20.296 22.131 1.00 0.00 H new ATOM 0 HG SER A 14 12.122 19.638 21.087 1.00 0.00 H new ATOM 224 N LEU A 15 14.269 20.483 25.144 1.00 0.00 N ATOM 225 CA LEU A 15 14.399 19.802 26.443 1.00 0.00 C ATOM 226 C LEU A 15 14.082 20.729 27.635 1.00 0.00 C ATOM 227 O LEU A 15 13.539 20.263 28.636 1.00 0.00 O ATOM 228 CB LEU A 15 15.813 19.202 26.596 1.00 0.00 C ATOM 229 CG LEU A 15 16.315 18.336 25.425 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.717 17.813 25.741 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.404 17.139 25.148 1.00 0.00 C ATOM 0 H LEU A 15 15.159 20.621 24.665 1.00 0.00 H new ATOM 0 HA LEU A 15 13.660 19.001 26.456 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.518 20.020 26.744 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.832 18.597 27.502 1.00 0.00 H new ATOM 0 HG LEU A 15 16.320 18.970 24.539 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.072 17.200 24.912 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.395 18.654 25.887 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.685 17.211 26.649 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.804 16.563 24.314 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.354 16.507 26.035 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.404 17.493 24.898 1.00 0.00 H new ATOM 243 N GLY A 16 14.391 22.026 27.523 1.00 0.00 N ATOM 244 CA GLY A 16 14.142 23.065 28.536 1.00 0.00 C ATOM 245 C GLY A 16 15.402 23.674 29.173 1.00 0.00 C ATOM 246 O GLY A 16 15.311 24.270 30.249 1.00 0.00 O ATOM 0 H GLY A 16 14.842 22.399 26.688 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.563 23.866 28.077 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.525 22.638 29.327 1.00 0.00 H new ATOM 250 N LEU A 17 16.582 23.497 28.565 1.00 0.00 N ATOM 251 CA LEU A 17 17.877 23.911 29.123 1.00 0.00 C ATOM 252 C LEU A 17 18.773 24.648 28.099 1.00 0.00 C ATOM 253 O LEU A 17 18.457 24.730 26.908 1.00 0.00 O ATOM 254 CB LEU A 17 18.566 22.720 29.834 1.00 0.00 C ATOM 255 CG LEU A 17 18.402 21.295 29.264 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.570 20.432 29.737 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.148 20.569 29.768 1.00 0.00 C ATOM 0 H LEU A 17 16.665 23.052 27.651 1.00 0.00 H new ATOM 0 HA LEU A 17 17.690 24.665 29.887 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.634 22.936 29.871 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.208 22.703 30.863 1.00 0.00 H new ATOM 0 HG LEU A 17 18.344 21.418 28.183 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.462 19.423 29.339 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.507 20.863 29.384 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.576 20.393 30.826 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.101 19.574 29.325 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.190 20.481 30.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.261 21.135 29.484 1.00 0.00 H new ATOM 269 N LEU A 18 19.872 25.235 28.583 1.00 0.00 N ATOM 270 CA LEU A 18 20.879 25.956 27.783 1.00 0.00 C ATOM 271 C LEU A 18 21.831 24.986 27.058 1.00 0.00 C ATOM 272 O LEU A 18 22.025 23.868 27.526 1.00 0.00 O ATOM 273 CB LEU A 18 21.643 26.945 28.689 1.00 0.00 C ATOM 274 CG LEU A 18 20.935 28.303 28.884 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.564 28.207 29.558 1.00 0.00 C ATOM 276 CD2 LEU A 18 21.806 29.217 29.744 1.00 0.00 C ATOM 0 H LEU A 18 20.097 25.223 29.578 1.00 0.00 H new ATOM 0 HA LEU A 18 20.370 26.522 27.003 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.794 26.484 29.665 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.631 27.121 28.263 1.00 0.00 H new ATOM 0 HG LEU A 18 20.782 28.697 27.879 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.136 29.205 29.657 1.00 0.00 H new ATOM 0 HD12 LEU A 18 18.903 27.587 28.952 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.675 27.761 30.546 1.00 0.00 H new ATOM 0 HD21 LEU A 18 21.304 30.175 29.880 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.972 28.753 30.716 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.764 29.376 29.250 1.00 0.00 H new ATOM 288 N GLY A 19 22.432 25.399 25.938 1.00 0.00 N ATOM 289 CA GLY A 19 23.434 24.626 25.178 1.00 0.00 C ATOM 290 C GLY A 19 24.852 25.220 25.228 1.00 0.00 C ATOM 291 O GLY A 19 25.008 26.440 25.314 1.00 0.00 O ATOM 0 H GLY A 19 22.233 26.307 25.518 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.464 23.608 25.567 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.115 24.561 24.138 1.00 0.00 H new ATOM 295 N LYS A 20 25.881 24.365 25.160 1.00 0.00 N ATOM 296 CA LYS A 20 27.321 24.684 25.193 1.00 0.00 C ATOM 297 C LYS A 20 28.135 23.839 24.203 1.00 0.00 C ATOM 298 O LYS A 20 28.056 22.611 24.218 1.00 0.00 O ATOM 299 CB LYS A 20 27.853 24.445 26.620 1.00 0.00 C ATOM 300 CG LYS A 20 27.495 25.543 27.630 1.00 0.00 C ATOM 301 CD LYS A 20 28.125 26.883 27.233 1.00 0.00 C ATOM 302 CE LYS A 20 28.166 27.835 28.430 1.00 0.00 C ATOM 303 NZ LYS A 20 29.270 28.813 28.305 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.722 23.361 25.074 1.00 0.00 H new ATOM 0 HA LYS A 20 27.435 25.728 24.900 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.463 23.494 26.984 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.938 24.349 26.577 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.412 25.650 27.688 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.840 25.255 28.623 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.135 26.719 26.857 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.553 27.334 26.422 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.216 28.364 28.509 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.288 27.262 29.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.270 29.444 29.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.178 28.308 28.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.139 29.376 27.440 1.00 0.00 H new ATOM 317 N CYS A 21 28.955 24.478 23.371 1.00 0.00 N ATOM 318 CA CYS A 21 29.813 23.806 22.385 1.00 0.00 C ATOM 319 C CYS A 21 30.998 23.049 23.031 1.00 0.00 C ATOM 320 O CYS A 21 31.669 23.570 23.928 1.00 0.00 O ATOM 321 CB CYS A 21 30.290 24.845 21.359 1.00 0.00 C ATOM 322 SG CYS A 21 31.597 24.285 20.236 1.00 0.00 S ATOM 0 H CYS A 21 29.047 25.494 23.359 1.00 0.00 H new ATOM 0 HA CYS A 21 29.225 23.037 21.883 1.00 0.00 H new ATOM 0 HB2 CYS A 21 29.434 25.162 20.763 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.648 25.723 21.896 1.00 0.00 H new ATOM 327 N ILE A 22 31.286 21.838 22.535 1.00 0.00 N ATOM 328 CA ILE A 22 32.430 20.976 22.915 1.00 0.00 C ATOM 329 C ILE A 22 33.619 21.137 21.935 1.00 0.00 C ATOM 330 O ILE A 22 34.770 20.863 22.282 1.00 0.00 O ATOM 331 CB ILE A 22 31.980 19.494 23.020 1.00 0.00 C ATOM 332 CG1 ILE A 22 30.695 19.324 23.864 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.093 18.615 23.629 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.172 17.884 23.871 1.00 0.00 C ATOM 0 H ILE A 22 30.701 21.404 21.820 1.00 0.00 H new ATOM 0 HA ILE A 22 32.781 21.297 23.896 1.00 0.00 H new ATOM 0 HB ILE A 22 31.769 19.172 22.000 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.895 19.637 24.889 1.00 0.00 H new ATOM 0 HG13 ILE A 22 29.920 19.985 23.474 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.749 17.583 23.690 1.00 0.00 H new ATOM 0 HG22 ILE A 22 33.981 18.665 22.999 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.336 18.976 24.628 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.269 17.828 24.479 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.942 17.575 22.851 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.932 17.223 24.287 1.00 0.00 H new ATOM 346 N GLY A 23 33.353 21.596 20.709 1.00 0.00 N ATOM 347 CA GLY A 23 34.341 21.918 19.671 1.00 0.00 C ATOM 348 C GLY A 23 33.751 21.729 18.273 1.00 0.00 C ATOM 349 O GLY A 23 33.696 22.655 17.467 1.00 0.00 O ATOM 0 H GLY A 23 32.396 21.762 20.396 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.677 22.948 19.791 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.218 21.281 19.789 1.00 0.00 H new ATOM 353 N GLU A 24 33.253 20.526 18.008 1.00 0.00 N ATOM 354 CA GLU A 24 32.438 20.149 16.855 1.00 0.00 C ATOM 355 C GLU A 24 31.070 19.588 17.298 1.00 0.00 C ATOM 356 O GLU A 24 30.062 19.830 16.629 1.00 0.00 O ATOM 357 CB GLU A 24 33.225 19.137 16.011 1.00 0.00 C ATOM 358 CG GLU A 24 34.213 19.814 15.052 1.00 0.00 C ATOM 359 CD GLU A 24 35.420 20.535 15.675 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.071 20.000 16.607 1.00 0.00 O ATOM 361 OE2 GLU A 24 35.796 21.616 15.163 1.00 0.00 O1- ATOM 0 H GLU A 24 33.418 19.736 18.632 1.00 0.00 H new ATOM 0 HA GLU A 24 32.226 21.030 16.249 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.769 18.463 16.672 1.00 0.00 H new ATOM 0 HB3 GLU A 24 32.527 18.527 15.438 1.00 0.00 H new ATOM 0 HG2 GLU A 24 34.590 19.056 14.366 1.00 0.00 H new ATOM 0 HG3 GLU A 24 33.660 20.538 14.454 1.00 0.00 H new ATOM 368 N ALA A 25 31.013 18.902 18.441 1.00 0.00 N ATOM 369 CA ALA A 25 29.781 18.505 19.123 1.00 0.00 C ATOM 370 C ALA A 25 29.324 19.581 20.136 1.00 0.00 C ATOM 371 O ALA A 25 29.994 20.600 20.340 1.00 0.00 O ATOM 372 CB ALA A 25 30.029 17.145 19.789 1.00 0.00 C ATOM 0 H ALA A 25 31.853 18.597 18.934 1.00 0.00 H new ATOM 0 HA ALA A 25 28.965 18.412 18.406 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.125 16.823 20.306 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.293 16.410 19.028 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.845 17.234 20.506 1.00 0.00 H new ATOM 378 N CYS A 26 28.192 19.345 20.799 1.00 0.00 N ATOM 379 CA CYS A 26 27.580 20.248 21.775 1.00 0.00 C ATOM 380 C CYS A 26 26.926 19.464 22.936 1.00 0.00 C ATOM 381 O CYS A 26 26.694 18.259 22.821 1.00 0.00 O ATOM 382 CB CYS A 26 26.598 21.141 21.011 1.00 0.00 C ATOM 383 SG CYS A 26 25.906 22.535 21.930 1.00 0.00 S ATOM 0 H CYS A 26 27.656 18.488 20.666 1.00 0.00 H new ATOM 0 HA CYS A 26 28.330 20.876 22.256 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.105 21.530 20.128 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.774 20.521 20.658 1.00 0.00 H new ATOM 388 N LYS A 27 26.641 20.123 24.067 1.00 0.00 N ATOM 389 CA LYS A 27 26.005 19.545 25.268 1.00 0.00 C ATOM 390 C LYS A 27 24.990 20.517 25.867 1.00 0.00 C ATOM 391 O LYS A 27 25.234 21.723 25.879 1.00 0.00 O ATOM 392 CB LYS A 27 27.089 19.170 26.286 1.00 0.00 C ATOM 393 CG LYS A 27 26.514 18.421 27.499 1.00 0.00 C ATOM 394 CD LYS A 27 27.629 17.689 28.241 1.00 0.00 C ATOM 395 CE LYS A 27 27.065 16.864 29.403 1.00 0.00 C ATOM 396 NZ LYS A 27 28.127 16.078 30.073 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.854 21.114 24.179 1.00 0.00 H new ATOM 0 HA LYS A 27 25.460 18.643 24.989 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.841 18.548 25.801 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.594 20.074 26.626 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.021 19.124 28.170 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.757 17.709 27.171 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.162 17.035 27.551 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.353 18.410 28.620 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.590 17.528 30.126 1.00 0.00 H new ATOM 0 HE3 LYS A 27 26.292 16.191 29.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.713 15.531 30.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.562 15.428 29.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.852 16.723 30.448 1.00 0.00 H new ATOM 410 N CYS A 28 23.876 20.013 26.391 1.00 0.00 N ATOM 411 CA CYS A 28 22.914 20.821 27.137 1.00 0.00 C ATOM 412 C CYS A 28 23.280 20.862 28.638 1.00 0.00 C ATOM 413 O CYS A 28 23.750 19.868 29.194 1.00 0.00 O ATOM 414 CB CYS A 28 21.494 20.307 26.873 1.00 0.00 C ATOM 415 SG CYS A 28 21.049 20.034 25.131 1.00 0.00 S ATOM 0 H CYS A 28 23.614 19.031 26.310 1.00 0.00 H new ATOM 0 HA CYS A 28 22.951 21.854 26.791 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.364 19.368 27.411 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.787 21.019 27.299 1.00 0.00 H new ATOM 420 N VAL A 29 23.070 21.997 29.314 1.00 0.00 N ATOM 421 CA VAL A 29 23.560 22.269 30.683 1.00 0.00 C ATOM 422 C VAL A 29 22.484 22.883 31.602 1.00 0.00 C ATOM 423 O VAL A 29 21.672 23.696 31.148 1.00 0.00 O ATOM 424 CB VAL A 29 24.833 23.148 30.658 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.000 22.429 29.970 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.634 24.506 29.972 1.00 0.00 C ATOM 0 H VAL A 29 22.542 22.776 28.920 1.00 0.00 H new ATOM 0 HA VAL A 29 23.815 21.300 31.111 1.00 0.00 H new ATOM 0 HB VAL A 29 25.062 23.329 31.708 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.877 23.076 29.971 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.228 21.508 30.507 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.726 22.191 28.942 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.569 25.065 29.994 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.329 24.350 28.937 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.862 25.069 30.497 1.00 0.00 H new ATOM 436 N PRO A 30 22.469 22.561 32.914 1.00 0.00 N ATOM 437 CA PRO A 30 21.417 22.961 33.867 1.00 0.00 C ATOM 438 C PRO A 30 21.498 24.422 34.366 1.00 0.00 C ATOM 439 O PRO A 30 20.981 24.774 35.431 1.00 0.00 O ATOM 440 CB PRO A 30 21.546 21.962 35.013 1.00 0.00 C ATOM 441 CG PRO A 30 23.043 21.683 35.062 1.00 0.00 C ATOM 442 CD PRO A 30 23.412 21.668 33.581 1.00 0.00 C ATOM 0 HA PRO A 30 20.443 22.939 33.377 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.183 22.378 35.953 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.973 21.054 34.823 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.584 22.455 35.609 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.265 20.733 35.547 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.438 22.005 33.433 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.346 20.659 33.174 1.00 0.00 H new ATOM 450 N TYR A 31 22.185 25.260 33.592 1.00 0.00 N ATOM 451 CA TYR A 31 22.427 26.696 33.804 1.00 0.00 C ATOM 452 C TYR A 31 21.134 27.524 33.794 1.00 0.00 C ATOM 453 O TYR A 31 20.158 27.145 33.109 1.00 0.00 O ATOM 454 CB TYR A 31 23.423 27.208 32.741 1.00 0.00 C ATOM 455 CG TYR A 31 24.898 26.826 32.871 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.850 27.544 32.115 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.341 25.790 33.723 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.220 27.219 32.186 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.708 25.459 33.787 1.00 0.00 C ATOM 460 CZ TYR A 31 27.651 26.159 33.011 1.00 0.00 C ATOM 461 OH TYR A 31 28.964 25.817 33.092 1.00 0.00 O ATOM 462 OXT TYR A 31 21.099 28.562 34.498 1.00 0.00 O1- ATOM 0 H TYR A 31 22.624 24.932 32.731 1.00 0.00 H new ATOM 0 HA TYR A 31 22.855 26.820 34.798 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.076 26.859 31.768 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.363 28.296 32.730 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.525 28.351 31.475 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.628 25.249 34.328 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.939 27.781 31.609 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.036 24.661 34.437 1.00 0.00 H new ATOM 0 HH TYR A 31 29.068 25.064 33.711 1.00 0.00 H new