USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0.676 K(o=0.68,f=-6.2!) USER MOD Single : A 13 SER OG : rot 92:sc= 1.27 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000323) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 21.527 16.779 26.670 1.00 0.00 N ATOM 62 CA ASN A 6 20.068 16.937 26.611 1.00 0.00 C ATOM 63 C ASN A 6 19.642 17.504 25.248 1.00 0.00 C ATOM 64 O ASN A 6 19.997 18.635 24.914 1.00 0.00 O ATOM 65 CB ASN A 6 19.592 17.855 27.754 1.00 0.00 C ATOM 66 CG ASN A 6 18.080 17.880 27.864 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.419 18.842 27.504 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.494 16.801 28.321 1.00 0.00 N ATOM 0 HA ASN A 6 19.603 15.959 26.731 1.00 0.00 H new ATOM 0 HB2 ASN A 6 20.019 17.513 28.697 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.961 18.867 27.585 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.477 16.759 28.379 1.00 0.00 H new ATOM 0 HD22 ASN A 6 18.055 16.003 28.619 1.00 0.00 H new ATOM 75 N LEU A 7 18.879 16.740 24.459 1.00 0.00 N ATOM 76 CA LEU A 7 18.402 17.164 23.136 1.00 0.00 C ATOM 77 C LEU A 7 17.533 18.417 23.205 1.00 0.00 C ATOM 78 O LEU A 7 17.742 19.298 22.383 1.00 0.00 O ATOM 79 CB LEU A 7 17.643 15.996 22.481 1.00 0.00 C ATOM 80 CG LEU A 7 17.065 16.281 21.082 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.140 16.660 20.063 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.342 15.033 20.573 1.00 0.00 C ATOM 0 H LEU A 7 18.572 15.803 24.721 1.00 0.00 H new ATOM 0 HA LEU A 7 19.266 17.429 22.527 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.317 15.142 22.409 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.826 15.702 23.140 1.00 0.00 H new ATOM 0 HG LEU A 7 16.385 17.127 21.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.674 16.849 19.096 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.658 17.558 20.398 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.855 15.843 19.967 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.931 15.229 19.583 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.046 14.203 20.516 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.533 14.776 21.257 1.00 0.00 H new ATOM 94 N ALA A 8 16.625 18.550 24.176 1.00 0.00 N ATOM 95 CA ALA A 8 15.781 19.739 24.282 1.00 0.00 C ATOM 96 C ALA A 8 16.602 21.011 24.562 1.00 0.00 C ATOM 97 O ALA A 8 16.480 21.984 23.816 1.00 0.00 O ATOM 98 CB ALA A 8 14.700 19.489 25.333 1.00 0.00 C ATOM 0 H ALA A 8 16.457 17.849 24.898 1.00 0.00 H new ATOM 0 HA ALA A 8 15.296 19.920 23.323 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.065 20.371 25.419 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.094 18.633 25.035 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.169 19.284 26.295 1.00 0.00 H new ATOM 104 N ARG A 9 17.505 21.006 25.558 1.00 0.00 N ATOM 105 CA ARG A 9 18.382 22.140 25.851 1.00 0.00 C ATOM 106 C ARG A 9 19.280 22.500 24.669 1.00 0.00 C ATOM 107 O ARG A 9 19.474 23.677 24.379 1.00 0.00 O ATOM 108 CB ARG A 9 19.238 21.801 27.082 1.00 0.00 C ATOM 109 CG ARG A 9 19.626 23.106 27.778 1.00 0.00 C ATOM 110 CD ARG A 9 20.890 23.022 28.639 1.00 0.00 C ATOM 111 NE ARG A 9 22.109 23.035 27.811 1.00 0.00 N ATOM 112 CZ ARG A 9 22.955 22.063 27.533 1.00 0.00 C ATOM 113 NH1 ARG A 9 22.871 20.862 28.028 1.00 0.00 N ATOM 114 NH2 ARG A 9 23.933 22.304 26.716 1.00 0.00 N ATOM 0 H ARG A 9 17.643 20.210 26.181 1.00 0.00 H new ATOM 0 HA ARG A 9 17.757 23.011 26.050 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.682 21.159 27.765 1.00 0.00 H new ATOM 0 HB3 ARG A 9 20.131 21.251 26.783 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.769 23.877 27.021 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.796 23.427 28.407 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.913 23.860 29.336 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.865 22.111 29.237 1.00 0.00 H new ATOM 0 HE ARG A 9 22.333 23.936 27.387 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.116 20.628 28.673 1.00 0.00 H new ATOM 0 HH12 ARG A 9 23.560 20.155 27.771 1.00 0.00 H new ATOM 0 HH21 ARG A 9 24.036 23.231 26.303 1.00 0.00 H new ATOM 0 HH22 ARG A 9 24.599 21.567 26.487 1.00 0.00 H new ATOM 128 N CYS A 10 19.807 21.491 23.984 1.00 0.00 N ATOM 129 CA CYS A 10 20.697 21.628 22.842 1.00 0.00 C ATOM 130 C CYS A 10 19.937 22.174 21.632 1.00 0.00 C ATOM 131 O CYS A 10 20.386 23.140 21.033 1.00 0.00 O ATOM 132 CB CYS A 10 21.347 20.267 22.557 1.00 0.00 C ATOM 133 SG CYS A 10 22.853 20.316 21.561 1.00 0.00 S ATOM 0 H CYS A 10 19.617 20.517 24.220 1.00 0.00 H new ATOM 0 HA CYS A 10 21.486 22.347 23.063 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.577 19.788 23.509 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.618 19.635 22.050 1.00 0.00 H new ATOM 138 N GLU A 11 18.748 21.650 21.321 1.00 0.00 N ATOM 139 CA GLU A 11 17.896 22.179 20.254 1.00 0.00 C ATOM 140 C GLU A 11 17.568 23.664 20.476 1.00 0.00 C ATOM 141 O GLU A 11 17.778 24.483 19.581 1.00 0.00 O ATOM 142 CB GLU A 11 16.597 21.363 20.131 1.00 0.00 C ATOM 143 CG GLU A 11 16.748 20.217 19.126 1.00 0.00 C ATOM 144 CD GLU A 11 16.604 20.749 17.697 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.591 21.259 17.125 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.473 20.755 17.158 1.00 0.00 O ATOM 0 H GLU A 11 18.349 20.845 21.804 1.00 0.00 H new ATOM 0 HA GLU A 11 18.455 22.091 19.322 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.326 20.960 21.107 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.783 22.017 19.819 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.721 19.741 19.249 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.993 19.454 19.316 1.00 0.00 H new ATOM 153 N LEU A 12 17.127 24.021 21.689 1.00 0.00 N ATOM 154 CA LEU A 12 16.821 25.401 22.087 1.00 0.00 C ATOM 155 C LEU A 12 18.057 26.316 22.033 1.00 0.00 C ATOM 156 O LEU A 12 17.960 27.445 21.548 1.00 0.00 O ATOM 157 CB LEU A 12 16.226 25.388 23.510 1.00 0.00 C ATOM 158 CG LEU A 12 14.821 24.766 23.626 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.455 24.588 25.100 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.750 25.638 22.974 1.00 0.00 C ATOM 0 H LEU A 12 16.970 23.345 22.436 1.00 0.00 H new ATOM 0 HA LEU A 12 16.101 25.808 21.377 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.904 24.841 24.165 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.184 26.413 23.879 1.00 0.00 H new ATOM 0 HG LEU A 12 14.853 23.807 23.110 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.461 24.148 25.177 1.00 0.00 H new ATOM 0 HD12 LEU A 12 15.181 23.931 25.578 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.462 25.558 25.596 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.777 25.159 23.081 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.730 26.614 23.460 1.00 0.00 H new ATOM 0 HD23 LEU A 12 13.978 25.764 21.916 1.00 0.00 H new ATOM 172 N SER A 13 19.215 25.820 22.484 1.00 0.00 N ATOM 173 CA SER A 13 20.488 26.557 22.476 1.00 0.00 C ATOM 174 C SER A 13 21.010 26.791 21.061 1.00 0.00 C ATOM 175 O SER A 13 21.450 27.900 20.746 1.00 0.00 O ATOM 176 CB SER A 13 21.569 25.821 23.273 1.00 0.00 C ATOM 177 OG SER A 13 21.189 25.698 24.627 1.00 0.00 O ATOM 0 H SER A 13 19.297 24.880 22.871 1.00 0.00 H new ATOM 0 HA SER A 13 20.276 27.519 22.942 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.735 24.832 22.845 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.513 26.362 23.202 1.00 0.00 H new ATOM 0 HG SER A 13 20.718 24.849 24.759 1.00 0.00 H new ATOM 183 N CYS A 14 20.929 25.773 20.198 1.00 0.00 N ATOM 184 CA CYS A 14 21.359 25.883 18.800 1.00 0.00 C ATOM 185 C CYS A 14 20.392 26.731 17.944 1.00 0.00 C ATOM 186 O CYS A 14 20.838 27.428 17.026 1.00 0.00 O ATOM 187 CB CYS A 14 21.590 24.475 18.232 1.00 0.00 C ATOM 188 SG CYS A 14 22.781 23.488 19.177 1.00 0.00 S ATOM 0 H CYS A 14 20.565 24.853 20.447 1.00 0.00 H new ATOM 0 HA CYS A 14 22.303 26.427 18.764 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.638 23.946 18.201 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.940 24.562 17.203 1.00 0.00 H new ATOM 193 N ARG A 15 19.092 26.776 18.286 1.00 0.00 N ATOM 194 CA ARG A 15 18.087 27.651 17.648 1.00 0.00 C ATOM 195 C ARG A 15 18.533 29.113 17.598 1.00 0.00 C ATOM 196 O ARG A 15 18.436 29.753 16.550 1.00 0.00 O ATOM 197 CB ARG A 15 16.752 27.552 18.421 1.00 0.00 C ATOM 198 CG ARG A 15 15.522 27.798 17.531 1.00 0.00 C ATOM 199 CD ARG A 15 14.888 26.479 17.062 1.00 0.00 C ATOM 200 NE ARG A 15 15.876 25.627 16.380 1.00 0.00 N ATOM 201 CZ ARG A 15 16.097 24.348 16.595 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.258 23.569 17.208 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.198 23.812 16.180 1.00 0.00 N ATOM 0 H ARG A 15 18.701 26.195 19.028 1.00 0.00 H new ATOM 0 HA ARG A 15 17.963 27.309 16.621 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.674 26.564 18.874 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.755 28.277 19.235 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.784 28.381 18.083 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.813 28.391 16.664 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.474 25.947 17.918 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.059 26.691 16.387 1.00 0.00 H new ATOM 0 HE ARG A 15 16.450 26.075 15.666 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.373 23.942 17.551 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.484 22.584 17.346 1.00 0.00 H new ATOM 0 HH21 ARG A 15 17.889 24.380 15.689 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.376 22.821 16.343 1.00 0.00 H new ATOM 217 N SER A 16 19.091 29.602 18.708 1.00 0.00 N ATOM 218 CA SER A 16 19.541 30.989 18.894 1.00 0.00 C ATOM 219 C SER A 16 20.777 31.373 18.071 1.00 0.00 C ATOM 220 O SER A 16 21.135 32.549 18.054 1.00 0.00 O ATOM 221 CB SER A 16 19.833 31.228 20.378 1.00 0.00 C ATOM 222 OG SER A 16 18.686 30.949 21.168 1.00 0.00 O ATOM 0 H SER A 16 19.249 29.024 19.534 1.00 0.00 H new ATOM 0 HA SER A 16 18.729 31.621 18.534 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.662 30.596 20.697 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.143 32.262 20.531 1.00 0.00 H new ATOM 0 HG SER A 16 18.893 31.106 22.113 1.00 0.00 H new ATOM 228 N LEU A 17 21.432 30.407 17.407 1.00 0.00 N ATOM 229 CA LEU A 17 22.611 30.616 16.548 1.00 0.00 C ATOM 230 C LEU A 17 22.315 30.270 15.072 1.00 0.00 C ATOM 231 O LEU A 17 23.192 30.388 14.214 1.00 0.00 O ATOM 232 CB LEU A 17 23.828 29.814 17.064 1.00 0.00 C ATOM 233 CG LEU A 17 23.910 29.508 18.566 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.075 28.562 18.846 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.114 30.766 19.415 1.00 0.00 C ATOM 0 H LEU A 17 21.148 29.429 17.454 1.00 0.00 H new ATOM 0 HA LEU A 17 22.856 31.677 16.595 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.853 28.865 16.529 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.729 30.360 16.786 1.00 0.00 H new ATOM 0 HG LEU A 17 22.957 29.054 18.838 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.124 28.352 19.914 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.927 27.631 18.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.007 29.027 18.525 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.165 30.490 20.468 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.043 31.255 19.123 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.279 31.450 19.259 1.00 0.00 H new ATOM 247 N GLY A 18 21.086 29.833 14.767 1.00 0.00 N ATOM 248 CA GLY A 18 20.608 29.594 13.399 1.00 0.00 C ATOM 249 C GLY A 18 20.779 28.168 12.858 1.00 0.00 C ATOM 250 O GLY A 18 20.881 28.009 11.637 1.00 0.00 O ATOM 0 H GLY A 18 20.383 29.632 15.478 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.550 29.851 13.357 1.00 0.00 H new ATOM 0 HA3 GLY A 18 21.129 30.279 12.730 1.00 0.00 H new ATOM 254 N LEU A 19 20.840 27.143 13.722 1.00 0.00 N ATOM 255 CA LEU A 19 21.049 25.743 13.321 1.00 0.00 C ATOM 256 C LEU A 19 20.356 24.709 14.249 1.00 0.00 C ATOM 257 O LEU A 19 19.557 25.071 15.119 1.00 0.00 O ATOM 258 CB LEU A 19 22.558 25.507 13.099 1.00 0.00 C ATOM 259 CG LEU A 19 23.460 25.476 14.339 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.828 24.931 13.925 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.705 26.834 14.984 1.00 0.00 C ATOM 0 H LEU A 19 20.745 27.264 14.730 1.00 0.00 H new ATOM 0 HA LEU A 19 20.541 25.570 12.372 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.676 24.560 12.573 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.926 26.289 12.435 1.00 0.00 H new ATOM 0 HG LEU A 19 22.940 24.857 15.070 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.486 24.901 14.794 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.712 23.925 13.522 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.262 25.579 13.163 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.353 26.713 15.852 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.184 27.498 14.264 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.754 27.265 15.298 1.00 0.00 H new ATOM 273 N LEU A 20 20.606 23.415 14.022 1.00 0.00 N ATOM 274 CA LEU A 20 20.025 22.279 14.760 1.00 0.00 C ATOM 275 C LEU A 20 20.921 21.841 15.931 1.00 0.00 C ATOM 276 O LEU A 20 22.102 22.172 15.964 1.00 0.00 O ATOM 277 CB LEU A 20 19.762 21.116 13.781 1.00 0.00 C ATOM 278 CG LEU A 20 18.625 21.345 12.771 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.609 20.207 11.748 1.00 0.00 C ATOM 280 CD2 LEU A 20 17.249 21.393 13.437 1.00 0.00 C ATOM 0 H LEU A 20 21.246 23.113 13.288 1.00 0.00 H new ATOM 0 HA LEU A 20 19.078 22.594 15.199 1.00 0.00 H new ATOM 0 HB2 LEU A 20 20.680 20.914 13.229 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.535 20.221 14.360 1.00 0.00 H new ATOM 0 HG LEU A 20 18.816 22.308 12.297 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.803 20.371 11.033 1.00 0.00 H new ATOM 0 HD12 LEU A 20 19.562 20.179 11.220 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.451 19.258 12.261 1.00 0.00 H new ATOM 0 HD21 LEU A 20 16.483 21.557 12.679 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.059 20.449 13.947 1.00 0.00 H new ATOM 0 HD23 LEU A 20 17.223 22.208 14.161 1.00 0.00 H new ATOM 292 N GLY A 21 20.377 21.084 16.885 1.00 0.00 N ATOM 293 CA GLY A 21 21.101 20.542 18.047 1.00 0.00 C ATOM 294 C GLY A 21 21.020 19.016 18.174 1.00 0.00 C ATOM 295 O GLY A 21 19.991 18.413 17.858 1.00 0.00 O ATOM 0 H GLY A 21 19.392 20.821 16.875 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.148 20.836 17.979 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.701 20.994 18.955 1.00 0.00 H new ATOM 299 N LYS A 22 22.102 18.384 18.651 1.00 0.00 N ATOM 300 CA LYS A 22 22.157 16.956 19.029 1.00 0.00 C ATOM 301 C LYS A 22 23.184 16.684 20.139 1.00 0.00 C ATOM 302 O LYS A 22 24.120 17.456 20.340 1.00 0.00 O ATOM 303 CB LYS A 22 22.322 16.071 17.772 1.00 0.00 C ATOM 304 CG LYS A 22 23.650 16.213 17.006 1.00 0.00 C ATOM 305 CD LYS A 22 24.753 15.278 17.516 1.00 0.00 C ATOM 306 CE LYS A 22 24.507 13.774 17.293 1.00 0.00 C ATOM 307 NZ LYS A 22 24.420 13.407 15.857 1.00 0.00 N ATOM 0 H LYS A 22 22.992 18.863 18.790 1.00 0.00 H new ATOM 0 HA LYS A 22 21.203 16.676 19.477 1.00 0.00 H new ATOM 0 HB2 LYS A 22 22.209 15.029 18.070 1.00 0.00 H new ATOM 0 HB3 LYS A 22 21.506 16.296 17.086 1.00 0.00 H new ATOM 0 HG2 LYS A 22 23.474 16.012 15.949 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.995 17.244 17.081 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.689 15.551 17.029 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.887 15.452 18.584 1.00 0.00 H new ATOM 0 HE2 LYS A 22 25.313 13.207 17.759 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.583 13.485 17.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 24.271 12.382 15.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.624 13.912 15.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 25.304 13.671 15.377 1.00 0.00 H new ATOM 321 N CYS A 23 23.029 15.581 20.868 1.00 0.00 N ATOM 322 CA CYS A 23 24.035 15.126 21.830 1.00 0.00 C ATOM 323 C CYS A 23 25.055 14.191 21.155 1.00 0.00 C ATOM 324 O CYS A 23 24.685 13.313 20.373 1.00 0.00 O ATOM 325 CB CYS A 23 23.350 14.496 23.051 1.00 0.00 C ATOM 326 SG CYS A 23 24.474 13.661 24.204 1.00 0.00 S ATOM 0 H CYS A 23 22.208 14.979 20.811 1.00 0.00 H new ATOM 0 HA CYS A 23 24.605 15.982 22.193 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.811 15.275 23.590 1.00 0.00 H new ATOM 0 HB3 CYS A 23 22.608 13.777 22.704 1.00 0.00 H new ATOM 0 HG CYS A 23 23.792 13.169 25.195 1.00 0.00 H new ATOM 331 N ILE A 24 26.335 14.364 21.478 1.00 0.00 N ATOM 332 CA ILE A 24 27.434 13.453 21.135 1.00 0.00 C ATOM 333 C ILE A 24 27.909 12.823 22.450 1.00 0.00 C ATOM 334 O ILE A 24 28.611 13.463 23.236 1.00 0.00 O ATOM 335 CB ILE A 24 28.552 14.200 20.365 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.980 14.815 19.065 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.729 13.255 20.061 1.00 0.00 C ATOM 338 CD1 ILE A 24 29.004 15.555 18.196 1.00 0.00 C ATOM 0 H ILE A 24 26.652 15.176 22.008 1.00 0.00 H new ATOM 0 HA ILE A 24 27.111 12.663 20.457 1.00 0.00 H new ATOM 0 HB ILE A 24 28.930 15.009 20.991 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.529 14.019 18.472 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.181 15.508 19.329 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.503 13.800 19.520 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.140 12.873 20.996 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.379 12.422 19.452 1.00 0.00 H new ATOM 0 HD11 ILE A 24 28.510 15.951 17.309 1.00 0.00 H new ATOM 0 HD12 ILE A 24 29.439 16.376 18.766 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.792 14.865 17.895 1.00 0.00 H new ATOM 350 N GLY A 25 27.458 11.594 22.711 1.00 0.00 N ATOM 351 CA GLY A 25 27.795 10.774 23.879 1.00 0.00 C ATOM 352 C GLY A 25 27.264 11.321 25.207 1.00 0.00 C ATOM 353 O GLY A 25 26.313 10.787 25.780 1.00 0.00 O ATOM 0 H GLY A 25 26.813 11.118 22.080 1.00 0.00 H new ATOM 0 HA2 GLY A 25 27.400 9.769 23.729 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.879 10.684 23.944 1.00 0.00 H new ATOM 357 N GLU A 26 27.889 12.392 25.692 1.00 0.00 N ATOM 358 CA GLU A 26 27.674 13.026 27.001 1.00 0.00 C ATOM 359 C GLU A 26 27.659 14.574 26.945 1.00 0.00 C ATOM 360 O GLU A 26 27.774 15.254 27.967 1.00 0.00 O ATOM 361 CB GLU A 26 28.671 12.463 28.025 1.00 0.00 C ATOM 362 CG GLU A 26 30.108 12.742 27.607 1.00 0.00 C ATOM 363 CD GLU A 26 31.109 12.279 28.668 1.00 0.00 C ATOM 364 OE1 GLU A 26 31.360 11.057 28.798 1.00 0.00 O ATOM 365 OE2 GLU A 26 31.694 13.135 29.371 1.00 0.00 O ATOM 0 H GLU A 26 28.606 12.875 25.150 1.00 0.00 H new ATOM 0 HA GLU A 26 26.669 12.768 27.334 1.00 0.00 H new ATOM 0 HB2 GLU A 26 28.481 12.907 29.002 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.522 11.388 28.128 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.317 12.236 26.665 1.00 0.00 H new ATOM 0 HG3 GLU A 26 30.234 13.810 27.430 1.00 0.00 H new ATOM 372 N GLU A 27 27.550 15.167 25.751 1.00 0.00 N ATOM 373 CA GLU A 27 27.719 16.598 25.536 1.00 0.00 C ATOM 374 C GLU A 27 26.887 17.124 24.352 1.00 0.00 C ATOM 375 O GLU A 27 26.705 16.427 23.357 1.00 0.00 O ATOM 376 CB GLU A 27 29.218 16.818 25.311 1.00 0.00 C ATOM 377 CG GLU A 27 29.594 18.281 25.441 1.00 0.00 C ATOM 378 CD GLU A 27 31.056 18.454 25.863 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.351 18.264 27.065 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.916 18.777 25.009 1.00 0.00 O ATOM 0 H GLU A 27 27.338 14.652 24.896 1.00 0.00 H new ATOM 0 HA GLU A 27 27.357 17.156 26.399 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.785 16.231 26.033 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.494 16.458 24.320 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.428 18.786 24.489 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.944 18.760 26.174 1.00 0.00 H new ATOM 387 N CYS A 28 26.394 18.363 24.431 1.00 0.00 N ATOM 388 CA CYS A 28 25.686 19.036 23.339 1.00 0.00 C ATOM 389 C CYS A 28 26.662 19.574 22.281 1.00 0.00 C ATOM 390 O CYS A 28 27.642 20.244 22.622 1.00 0.00 O ATOM 391 CB CYS A 28 24.847 20.186 23.917 1.00 0.00 C ATOM 392 SG CYS A 28 24.151 21.371 22.723 1.00 0.00 S ATOM 0 H CYS A 28 26.477 18.936 25.270 1.00 0.00 H new ATOM 0 HA CYS A 28 25.037 18.311 22.848 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.024 19.754 24.487 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.467 20.739 24.623 1.00 0.00 H new ATOM 397 N LYS A 29 26.342 19.371 20.999 1.00 0.00 N ATOM 398 CA LYS A 29 26.914 20.089 19.855 1.00 0.00 C ATOM 399 C LYS A 29 25.817 20.426 18.840 1.00 0.00 C ATOM 400 O LYS A 29 24.867 19.669 18.643 1.00 0.00 O ATOM 401 CB LYS A 29 28.018 19.245 19.196 1.00 0.00 C ATOM 402 CG LYS A 29 29.340 19.158 19.983 1.00 0.00 C ATOM 403 CD LYS A 29 30.058 20.509 20.150 1.00 0.00 C ATOM 404 CE LYS A 29 31.463 20.352 20.747 1.00 0.00 C ATOM 405 NZ LYS A 29 31.431 19.902 22.159 1.00 0.00 N ATOM 0 H LYS A 29 25.651 18.675 20.719 1.00 0.00 H new ATOM 0 HA LYS A 29 27.356 21.020 20.209 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.638 18.235 19.044 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.228 19.658 18.210 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.137 18.741 20.970 1.00 0.00 H new ATOM 0 HG3 LYS A 29 30.009 18.463 19.475 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.131 21.002 19.180 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.463 21.157 20.793 1.00 0.00 H new ATOM 0 HE2 LYS A 29 32.029 19.635 20.153 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.990 21.304 20.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.403 19.811 22.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 30.915 20.598 22.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.953 18.981 22.219 1.00 0.00 H new ATOM 419 N CYS A 30 25.963 21.560 18.165 1.00 0.00 N ATOM 420 CA CYS A 30 25.043 21.974 17.112 1.00 0.00 C ATOM 421 C CYS A 30 25.462 21.414 15.746 1.00 0.00 C ATOM 422 O CYS A 30 26.640 21.125 15.514 1.00 0.00 O ATOM 423 CB CYS A 30 24.886 23.494 17.100 1.00 0.00 C ATOM 424 SG CYS A 30 24.572 24.290 18.690 1.00 0.00 S ATOM 0 H CYS A 30 26.723 22.219 18.332 1.00 0.00 H new ATOM 0 HA CYS A 30 24.062 21.550 17.327 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.793 23.926 16.676 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.067 23.746 16.426 1.00 0.00 H new ATOM 429 N VAL A 31 24.492 21.253 14.852 1.00 0.00 N ATOM 430 CA VAL A 31 24.600 20.574 13.549 1.00 0.00 C ATOM 431 C VAL A 31 23.854 21.347 12.444 1.00 0.00 C ATOM 432 O VAL A 31 22.912 22.085 12.746 1.00 0.00 O ATOM 433 CB VAL A 31 24.109 19.108 13.647 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.238 18.240 14.203 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.867 18.892 14.523 1.00 0.00 C ATOM 0 H VAL A 31 23.552 21.611 15.019 1.00 0.00 H new ATOM 0 HA VAL A 31 25.654 20.555 13.271 1.00 0.00 H new ATOM 0 HB VAL A 31 23.822 18.831 12.633 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.900 17.206 14.275 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.100 18.295 13.538 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.520 18.600 15.193 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.604 17.834 14.527 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.079 19.217 15.542 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.035 19.472 14.124 1.00 0.00 H new ATOM 445 N PRO A 32 24.282 21.242 11.172 1.00 0.00 N ATOM 446 CA PRO A 32 23.811 22.092 10.074 1.00 0.00 C ATOM 447 C PRO A 32 22.391 21.748 9.591 1.00 0.00 C ATOM 448 O PRO A 32 21.876 20.656 9.844 1.00 0.00 O ATOM 449 CB PRO A 32 24.840 21.882 8.955 1.00 0.00 C ATOM 450 CG PRO A 32 25.303 20.445 9.176 1.00 0.00 C ATOM 451 CD PRO A 32 25.324 20.341 10.694 1.00 0.00 C ATOM 0 HA PRO A 32 23.735 23.130 10.399 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.396 22.015 7.969 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.667 22.588 9.030 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.619 19.724 8.728 1.00 0.00 H new ATOM 0 HG3 PRO A 32 26.286 20.263 8.742 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.134 19.318 11.018 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.298 20.625 11.091 1.00 0.00 H new ATOM 459 N TYR A 33 21.799 22.669 8.825 1.00 0.00 N ATOM 460 CA TYR A 33 20.545 22.470 8.075 1.00 0.00 C ATOM 461 C TYR A 33 20.761 21.810 6.711 1.00 0.00 C ATOM 462 O TYR A 33 21.812 22.048 6.062 1.00 0.00 O ATOM 463 CB TYR A 33 19.773 23.799 7.955 1.00 0.00 C ATOM 464 CG TYR A 33 18.909 24.138 9.158 1.00 0.00 C ATOM 465 CD1 TYR A 33 17.798 23.325 9.453 1.00 0.00 C ATOM 466 CD2 TYR A 33 19.178 25.267 9.960 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.982 23.609 10.564 1.00 0.00 C ATOM 468 CE2 TYR A 33 18.355 25.560 11.069 1.00 0.00 C ATOM 469 CZ TYR A 33 17.273 24.711 11.390 1.00 0.00 C ATOM 470 OH TYR A 33 16.513 24.947 12.488 1.00 0.00 O ATOM 471 OXT TYR A 33 19.854 21.080 6.262 1.00 0.00 O ATOM 0 H TYR A 33 22.187 23.604 8.703 1.00 0.00 H new ATOM 0 HA TYR A 33 19.937 21.768 8.646 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.488 24.607 7.798 1.00 0.00 H new ATOM 0 HB3 TYR A 33 19.139 23.758 7.069 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.570 22.478 8.823 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.015 25.908 9.725 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.131 22.981 10.783 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.553 26.434 11.672 1.00 0.00 H new ATOM 0 HH TYR A 33 16.846 25.744 12.951 1.00 0.00 H new