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 -87:sc= 1.24 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 31.939 23.993 15.820 1.00 0.00 N ATOM 34 CA CYS A 3 30.608 23.701 16.356 1.00 0.00 C ATOM 35 C CYS A 3 29.553 24.737 15.943 1.00 0.00 C ATOM 36 O CYS A 3 29.817 25.944 15.922 1.00 0.00 O ATOM 37 CB CYS A 3 30.705 23.604 17.883 1.00 0.00 C ATOM 38 SG CYS A 3 29.148 23.401 18.780 1.00 0.00 S ATOM 0 HA CYS A 3 30.275 22.753 15.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.353 22.764 18.131 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.196 24.505 18.251 1.00 0.00 H new ATOM 43 N ASN A 4 28.343 24.256 15.655 1.00 0.00 N ATOM 44 CA ASN A 4 27.170 25.058 15.307 1.00 0.00 C ATOM 45 C ASN A 4 26.314 25.310 16.568 1.00 0.00 C ATOM 46 O ASN A 4 25.588 24.424 17.029 1.00 0.00 O ATOM 47 CB ASN A 4 26.414 24.342 14.171 1.00 0.00 C ATOM 48 CG ASN A 4 27.294 24.055 12.962 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.454 24.887 12.078 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.906 22.895 12.882 1.00 0.00 N ATOM 0 H ASN A 4 28.146 23.255 15.658 1.00 0.00 H new ATOM 0 HA ASN A 4 27.452 26.044 14.939 1.00 0.00 H new ATOM 0 HB2 ASN A 4 26.006 23.404 14.548 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.568 24.956 13.861 1.00 0.00 H new ATOM 0 HD21 ASN A 4 28.511 22.691 12.086 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.776 22.198 13.616 1.00 0.00 H new ATOM 57 N LEU A 5 26.445 26.504 17.157 1.00 0.00 N ATOM 58 CA LEU A 5 25.904 26.834 18.480 1.00 0.00 C ATOM 59 C LEU A 5 24.382 27.041 18.501 1.00 0.00 C ATOM 60 O LEU A 5 23.687 26.364 19.262 1.00 0.00 O ATOM 61 CB LEU A 5 26.704 28.029 19.041 1.00 0.00 C ATOM 62 CG LEU A 5 26.424 28.466 20.495 1.00 0.00 C ATOM 63 CD1 LEU A 5 25.208 29.386 20.629 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.283 27.279 21.450 1.00 0.00 C ATOM 0 H LEU A 5 26.939 27.282 16.720 1.00 0.00 H new ATOM 0 HA LEU A 5 26.034 25.975 19.139 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.764 27.788 18.962 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.523 28.887 18.393 1.00 0.00 H new ATOM 0 HG LEU A 5 27.306 29.038 20.783 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.069 29.655 21.676 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.369 30.290 20.041 1.00 0.00 H new ATOM 0 HD13 LEU A 5 24.319 28.870 20.266 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.087 27.644 22.458 1.00 0.00 H new ATOM 0 HD22 LEU A 5 25.456 26.647 21.126 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.205 26.698 21.447 1.00 0.00 H new ATOM 76 N ARG A 6 23.818 27.923 17.662 1.00 0.00 N ATOM 77 CA ARG A 6 22.356 28.158 17.620 1.00 0.00 C ATOM 78 C ARG A 6 21.576 26.911 17.194 1.00 0.00 C ATOM 79 O ARG A 6 20.497 26.666 17.741 1.00 0.00 O ATOM 80 CB ARG A 6 22.017 29.364 16.725 1.00 0.00 C ATOM 81 CG ARG A 6 21.900 30.639 17.573 1.00 0.00 C ATOM 82 CD ARG A 6 21.593 31.881 16.729 1.00 0.00 C ATOM 83 NE ARG A 6 22.766 32.285 15.937 1.00 0.00 N ATOM 84 CZ ARG A 6 22.966 33.437 15.335 1.00 0.00 C ATOM 85 NH1 ARG A 6 22.063 34.369 15.258 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.126 33.649 14.795 1.00 0.00 N ATOM 0 H ARG A 6 24.349 28.489 17.000 1.00 0.00 H new ATOM 0 HA ARG A 6 22.041 28.390 18.637 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.790 29.492 15.967 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.081 29.182 16.197 1.00 0.00 H new ATOM 0 HG2 ARG A 6 21.114 30.506 18.316 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.831 30.795 18.118 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.754 31.675 16.064 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.289 32.701 17.380 1.00 0.00 H new ATOM 0 HE ARG A 6 23.509 31.592 15.844 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.144 34.225 15.677 1.00 0.00 H new ATOM 0 HH12 ARG A 6 22.273 35.244 14.778 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.850 32.933 14.845 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.314 34.532 14.320 1.00 0.00 H new ATOM 100 N ARG A 7 22.163 26.098 16.306 1.00 0.00 N ATOM 101 CA ARG A 7 21.694 24.767 15.875 1.00 0.00 C ATOM 102 C ARG A 7 21.553 23.780 17.043 1.00 0.00 C ATOM 103 O ARG A 7 20.665 22.930 17.009 1.00 0.00 O ATOM 104 CB ARG A 7 22.691 24.272 14.808 1.00 0.00 C ATOM 105 CG ARG A 7 22.249 23.032 14.010 1.00 0.00 C ATOM 106 CD ARG A 7 23.291 22.643 12.942 1.00 0.00 C ATOM 107 NE ARG A 7 23.499 23.725 11.958 1.00 0.00 N ATOM 108 CZ ARG A 7 24.359 23.782 10.958 1.00 0.00 C ATOM 109 NH1 ARG A 7 25.107 22.776 10.597 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 24.470 24.899 10.308 1.00 0.00 N ATOM 0 H ARG A 7 23.030 26.364 15.839 1.00 0.00 H new ATOM 0 HA ARG A 7 20.689 24.838 15.460 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.879 25.085 14.107 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.639 24.048 15.298 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.096 22.195 14.692 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.291 23.230 13.529 1.00 0.00 H new ATOM 0 HD2 ARG A 7 24.238 22.406 13.427 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.963 21.741 12.426 1.00 0.00 H new ATOM 0 HE ARG A 7 22.895 24.540 12.066 1.00 0.00 H new ATOM 0 HH11 ARG A 7 25.044 21.889 11.096 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.755 22.877 9.816 1.00 0.00 H new ATOM 0 HH21 ARG A 7 23.901 25.703 10.574 1.00 0.00 H new ATOM 0 HH22 ARG A 7 25.126 24.974 9.531 1.00 0.00 H new ATOM 124 N CYS A 8 22.377 23.934 18.084 1.00 0.00 N ATOM 125 CA CYS A 8 22.314 23.181 19.339 1.00 0.00 C ATOM 126 C CYS A 8 21.382 23.829 20.388 1.00 0.00 C ATOM 127 O CYS A 8 20.543 23.137 20.965 1.00 0.00 O ATOM 128 CB CYS A 8 23.746 23.035 19.867 1.00 0.00 C ATOM 129 SG CYS A 8 23.921 22.113 21.413 1.00 0.00 S ATOM 0 H CYS A 8 23.137 24.615 18.074 1.00 0.00 H new ATOM 0 HA CYS A 8 21.877 22.202 19.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.347 22.544 19.102 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.164 24.031 20.010 1.00 0.00 H new ATOM 134 N GLU A 9 21.455 25.152 20.608 1.00 0.00 N ATOM 135 CA GLU A 9 20.597 25.860 21.578 1.00 0.00 C ATOM 136 C GLU A 9 19.095 25.656 21.308 1.00 0.00 C ATOM 137 O GLU A 9 18.329 25.495 22.260 1.00 0.00 O ATOM 138 CB GLU A 9 20.897 27.372 21.594 1.00 0.00 C ATOM 139 CG GLU A 9 22.114 27.820 22.427 1.00 0.00 C ATOM 140 CD GLU A 9 22.148 29.349 22.672 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.971 29.822 23.496 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.339 30.103 22.075 1.00 0.00 O1- ATOM 0 H GLU A 9 22.110 25.763 20.119 1.00 0.00 H new ATOM 0 HA GLU A 9 20.833 25.425 22.549 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.047 27.702 20.566 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.016 27.891 21.970 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.101 27.304 23.387 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.028 27.519 21.916 1.00 0.00 H new ATOM 149 N LEU A 10 18.664 25.606 20.038 1.00 0.00 N ATOM 150 CA LEU A 10 17.260 25.336 19.686 1.00 0.00 C ATOM 151 C LEU A 10 16.813 23.915 20.088 1.00 0.00 C ATOM 152 O LEU A 10 15.631 23.702 20.356 1.00 0.00 O ATOM 153 CB LEU A 10 17.019 25.633 18.188 1.00 0.00 C ATOM 154 CG LEU A 10 17.539 24.582 17.188 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.497 23.502 16.878 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.903 25.229 15.848 1.00 0.00 C ATOM 0 H LEU A 10 19.272 25.750 19.232 1.00 0.00 H new ATOM 0 HA LEU A 10 16.631 26.011 20.267 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.947 25.752 18.032 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.484 26.590 17.950 1.00 0.00 H new ATOM 0 HG LEU A 10 18.411 24.135 17.667 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.914 22.787 16.169 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.225 22.984 17.798 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.610 23.966 16.447 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.267 24.464 15.162 1.00 0.00 H new ATOM 0 HD22 LEU A 10 17.020 25.707 15.423 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.681 25.976 16.004 1.00 0.00 H new ATOM 168 N SER A 11 17.741 22.951 20.135 1.00 0.00 N ATOM 169 CA SER A 11 17.473 21.561 20.525 1.00 0.00 C ATOM 170 C SER A 11 17.349 21.433 22.046 1.00 0.00 C ATOM 171 O SER A 11 16.374 20.867 22.544 1.00 0.00 O ATOM 172 CB SER A 11 18.568 20.638 19.968 1.00 0.00 C ATOM 173 OG SER A 11 18.255 19.278 20.225 1.00 0.00 O ATOM 0 H SER A 11 18.719 23.119 19.898 1.00 0.00 H new ATOM 0 HA SER A 11 16.519 21.253 20.097 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.673 20.796 18.895 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.527 20.888 20.422 1.00 0.00 H new ATOM 0 HG SER A 11 18.962 18.705 19.862 1.00 0.00 H new ATOM 179 N CYS A 12 18.276 22.033 22.804 1.00 0.00 N ATOM 180 CA CYS A 12 18.234 22.041 24.271 1.00 0.00 C ATOM 181 C CYS A 12 17.017 22.824 24.811 1.00 0.00 C ATOM 182 O CYS A 12 16.437 22.435 25.831 1.00 0.00 O ATOM 183 CB CYS A 12 19.554 22.590 24.823 1.00 0.00 C ATOM 184 SG CYS A 12 21.058 21.716 24.309 1.00 0.00 S ATOM 0 H CYS A 12 19.079 22.528 22.415 1.00 0.00 H new ATOM 0 HA CYS A 12 18.112 21.015 24.617 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.644 23.634 24.522 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.503 22.575 25.912 1.00 0.00 H new ATOM 189 N ARG A 13 16.535 23.845 24.078 1.00 0.00 N ATOM 190 CA ARG A 13 15.257 24.532 24.355 1.00 0.00 C ATOM 191 C ARG A 13 14.062 23.571 24.375 1.00 0.00 C ATOM 192 O ARG A 13 13.122 23.808 25.130 1.00 0.00 O ATOM 193 CB ARG A 13 15.046 25.664 23.327 1.00 0.00 C ATOM 194 CG ARG A 13 13.799 26.550 23.544 1.00 0.00 C ATOM 195 CD ARG A 13 13.767 27.319 24.877 1.00 0.00 C ATOM 196 NE ARG A 13 14.936 28.205 25.011 1.00 0.00 N ATOM 197 CZ ARG A 13 14.974 29.515 25.165 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.923 30.258 25.380 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 16.126 30.103 25.089 1.00 0.00 N ATOM 0 H ARG A 13 17.027 24.221 23.267 1.00 0.00 H new ATOM 0 HA ARG A 13 15.317 24.959 25.356 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.928 26.304 23.335 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.983 25.219 22.334 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.736 27.268 22.727 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.911 25.921 23.484 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.852 27.909 24.937 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.746 26.612 25.707 1.00 0.00 H new ATOM 0 HE ARG A 13 15.844 27.741 24.980 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.999 29.830 25.438 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.025 31.267 25.490 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.968 29.554 24.915 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.191 31.114 25.203 1.00 0.00 H new ATOM 213 N SER A 14 14.105 22.454 23.636 1.00 0.00 N ATOM 214 CA SER A 14 13.046 21.428 23.716 1.00 0.00 C ATOM 215 C SER A 14 13.009 20.732 25.086 1.00 0.00 C ATOM 216 O SER A 14 11.937 20.327 25.539 1.00 0.00 O ATOM 217 CB SER A 14 13.156 20.391 22.585 1.00 0.00 C ATOM 218 OG SER A 14 14.153 19.412 22.835 1.00 0.00 O ATOM 0 H SER A 14 14.854 22.235 22.979 1.00 0.00 H new ATOM 0 HA SER A 14 12.103 21.961 23.590 1.00 0.00 H new ATOM 0 HB2 SER A 14 12.193 19.898 22.455 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.381 20.902 21.649 1.00 0.00 H new ATOM 0 HG SER A 14 15.020 19.739 22.515 1.00 0.00 H new ATOM 224 N LEU A 15 14.155 20.623 25.770 1.00 0.00 N ATOM 225 CA LEU A 15 14.301 20.031 27.104 1.00 0.00 C ATOM 226 C LEU A 15 14.079 21.045 28.244 1.00 0.00 C ATOM 227 O LEU A 15 13.678 20.651 29.340 1.00 0.00 O ATOM 228 CB LEU A 15 15.705 19.399 27.222 1.00 0.00 C ATOM 229 CG LEU A 15 16.126 18.460 26.073 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.534 17.935 26.343 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.174 17.273 25.920 1.00 0.00 C ATOM 0 H LEU A 15 15.041 20.959 25.393 1.00 0.00 H new ATOM 0 HA LEU A 15 13.526 19.272 27.213 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.438 20.203 27.294 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.752 18.840 28.157 1.00 0.00 H new ATOM 0 HG LEU A 15 16.096 19.036 25.148 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.836 17.271 25.533 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.229 18.772 26.404 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.543 17.387 27.285 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.511 16.640 25.099 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.163 16.694 26.844 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.169 17.638 25.708 1.00 0.00 H new ATOM 243 N GLY A 16 14.315 22.337 27.986 1.00 0.00 N ATOM 244 CA GLY A 16 14.178 23.441 28.957 1.00 0.00 C ATOM 245 C GLY A 16 15.494 23.908 29.594 1.00 0.00 C ATOM 246 O GLY A 16 15.481 24.459 30.698 1.00 0.00 O ATOM 0 H GLY A 16 14.617 22.658 27.066 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.712 24.290 28.457 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.499 23.126 29.750 1.00 0.00 H new ATOM 250 N LEU A 17 16.632 23.668 28.932 1.00 0.00 N ATOM 251 CA LEU A 17 17.985 24.049 29.354 1.00 0.00 C ATOM 252 C LEU A 17 18.789 24.620 28.163 1.00 0.00 C ATOM 253 O LEU A 17 18.402 24.444 27.007 1.00 0.00 O ATOM 254 CB LEU A 17 18.684 22.881 30.082 1.00 0.00 C ATOM 255 CG LEU A 17 18.382 21.440 29.621 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.571 20.537 29.954 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.186 20.808 30.346 1.00 0.00 C ATOM 0 H LEU A 17 16.634 23.176 28.039 1.00 0.00 H new ATOM 0 HA LEU A 17 17.922 24.855 30.085 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.760 23.036 30.001 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.431 22.951 31.140 1.00 0.00 H new ATOM 0 HG LEU A 17 18.173 21.513 28.554 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.357 19.519 29.628 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.461 20.903 29.441 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.744 20.545 31.030 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.029 19.796 29.974 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.386 20.774 31.417 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.293 21.405 30.162 1.00 0.00 H new ATOM 269 N LEU A 18 19.887 25.334 28.425 1.00 0.00 N ATOM 270 CA LEU A 18 20.769 25.885 27.386 1.00 0.00 C ATOM 271 C LEU A 18 21.669 24.813 26.745 1.00 0.00 C ATOM 272 O LEU A 18 21.827 23.716 27.275 1.00 0.00 O ATOM 273 CB LEU A 18 21.604 27.038 27.978 1.00 0.00 C ATOM 274 CG LEU A 18 20.772 28.299 28.278 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.582 29.265 29.142 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.351 29.030 26.999 1.00 0.00 C ATOM 0 H LEU A 18 20.194 25.549 29.374 1.00 0.00 H new ATOM 0 HA LEU A 18 20.142 26.270 26.582 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.080 26.698 28.897 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.402 27.295 27.281 1.00 0.00 H new ATOM 0 HG LEU A 18 19.874 27.971 28.802 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.987 30.154 29.350 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.847 28.779 30.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.491 29.552 28.613 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.767 29.912 27.260 1.00 0.00 H new ATOM 0 HD22 LEU A 18 21.239 29.334 26.444 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.748 28.365 26.382 1.00 0.00 H new ATOM 288 N GLY A 19 22.291 25.153 25.612 1.00 0.00 N ATOM 289 CA GLY A 19 23.264 24.315 24.888 1.00 0.00 C ATOM 290 C GLY A 19 24.646 24.970 24.806 1.00 0.00 C ATOM 291 O GLY A 19 24.726 26.191 24.636 1.00 0.00 O ATOM 0 H GLY A 19 22.128 26.050 25.154 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.351 23.350 25.386 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.895 24.122 23.881 1.00 0.00 H new ATOM 295 N LYS A 20 25.725 24.178 24.913 1.00 0.00 N ATOM 296 CA LYS A 20 27.132 24.640 24.916 1.00 0.00 C ATOM 297 C LYS A 20 28.044 23.732 24.089 1.00 0.00 C ATOM 298 O LYS A 20 28.042 22.507 24.245 1.00 0.00 O ATOM 299 CB LYS A 20 27.672 24.742 26.359 1.00 0.00 C ATOM 300 CG LYS A 20 26.906 25.697 27.282 1.00 0.00 C ATOM 301 CD LYS A 20 27.003 27.165 26.857 1.00 0.00 C ATOM 302 CE LYS A 20 26.003 27.979 27.677 1.00 0.00 C ATOM 303 NZ LYS A 20 25.937 29.385 27.226 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.645 23.165 25.003 1.00 0.00 H new ATOM 0 HA LYS A 20 27.137 25.628 24.455 1.00 0.00 H new ATOM 0 HB2 LYS A 20 27.661 23.747 26.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 28.713 25.061 26.317 1.00 0.00 H new ATOM 0 HG2 LYS A 20 25.857 25.403 27.307 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.290 25.595 28.297 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.015 27.538 27.016 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.790 27.265 25.793 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.015 27.526 27.599 1.00 0.00 H new ATOM 0 HE3 LYS A 20 26.286 27.948 28.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.248 29.904 27.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 26.874 29.825 27.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.643 29.416 26.229 1.00 0.00 H new ATOM 317 N CYS A 21 28.838 24.344 23.216 1.00 0.00 N ATOM 318 CA CYS A 21 29.793 23.660 22.346 1.00 0.00 C ATOM 319 C CYS A 21 30.984 23.049 23.108 1.00 0.00 C ATOM 320 O CYS A 21 31.600 23.691 23.963 1.00 0.00 O ATOM 321 CB CYS A 21 30.298 24.644 21.280 1.00 0.00 C ATOM 322 SG CYS A 21 29.105 25.043 19.978 1.00 0.00 S ATOM 0 H CYS A 21 28.836 25.356 23.090 1.00 0.00 H new ATOM 0 HA CYS A 21 29.267 22.826 21.882 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.597 25.569 21.774 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.192 24.227 20.817 1.00 0.00 H new ATOM 327 N ILE A 22 31.339 21.818 22.737 1.00 0.00 N ATOM 328 CA ILE A 22 32.567 21.111 23.133 1.00 0.00 C ATOM 329 C ILE A 22 33.757 21.656 22.317 1.00 0.00 C ATOM 330 O ILE A 22 34.834 21.933 22.849 1.00 0.00 O ATOM 331 CB ILE A 22 32.397 19.592 22.878 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.140 18.974 23.535 1.00 0.00 C ATOM 333 CG2 ILE A 22 33.660 18.811 23.271 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.108 19.034 25.066 1.00 0.00 C ATOM 0 H ILE A 22 30.752 21.255 22.122 1.00 0.00 H new ATOM 0 HA ILE A 22 32.757 21.272 24.194 1.00 0.00 H new ATOM 0 HB ILE A 22 32.245 19.500 21.803 1.00 0.00 H new ATOM 0 HG12 ILE A 22 30.259 19.486 23.149 1.00 0.00 H new ATOM 0 HG13 ILE A 22 31.064 17.931 23.226 1.00 0.00 H new ATOM 0 HG21 ILE A 22 33.506 17.749 23.079 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.506 19.167 22.683 1.00 0.00 H new ATOM 0 HG23 ILE A 22 33.866 18.962 24.331 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.188 18.576 25.429 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.965 18.495 25.469 1.00 0.00 H new ATOM 0 HD13 ILE A 22 31.148 20.074 25.390 1.00 0.00 H new ATOM 346 N GLY A 23 33.517 21.856 21.019 1.00 0.00 N ATOM 347 CA GLY A 23 34.456 22.418 20.049 1.00 0.00 C ATOM 348 C GLY A 23 33.967 22.219 18.619 1.00 0.00 C ATOM 349 O GLY A 23 33.876 23.174 17.850 1.00 0.00 O ATOM 0 H GLY A 23 32.619 21.619 20.597 1.00 0.00 H new ATOM 0 HA2 GLY A 23 34.589 23.482 20.244 1.00 0.00 H new ATOM 0 HA3 GLY A 23 35.431 21.947 20.170 1.00 0.00 H new ATOM 353 N GLU A 24 33.514 21.001 18.314 1.00 0.00 N ATOM 354 CA GLU A 24 32.805 20.613 17.085 1.00 0.00 C ATOM 355 C GLU A 24 31.427 20.003 17.420 1.00 0.00 C ATOM 356 O GLU A 24 30.412 20.346 16.811 1.00 0.00 O ATOM 357 CB GLU A 24 33.660 19.652 16.243 1.00 0.00 C ATOM 358 CG GLU A 24 35.104 20.136 15.978 1.00 0.00 C ATOM 359 CD GLU A 24 36.077 19.910 17.154 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.002 18.839 17.813 1.00 0.00 O ATOM 361 OE2 GLU A 24 36.919 20.791 17.450 1.00 0.00 O1- ATOM 0 H GLU A 24 33.637 20.213 18.950 1.00 0.00 H new ATOM 0 HA GLU A 24 32.633 21.508 16.488 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.702 18.687 16.748 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.164 19.490 15.286 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.491 19.622 15.098 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.080 21.200 15.741 1.00 0.00 H new ATOM 368 N ALA A 25 31.379 19.187 18.476 1.00 0.00 N ATOM 369 CA ALA A 25 30.164 18.674 19.116 1.00 0.00 C ATOM 370 C ALA A 25 29.551 19.664 20.144 1.00 0.00 C ATOM 371 O ALA A 25 30.145 20.691 20.484 1.00 0.00 O ATOM 372 CB ALA A 25 30.537 17.331 19.763 1.00 0.00 C ATOM 0 H ALA A 25 32.228 18.849 18.930 1.00 0.00 H new ATOM 0 HA ALA A 25 29.381 18.543 18.369 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.661 16.908 20.254 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.890 16.643 18.995 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.325 17.488 20.499 1.00 0.00 H new ATOM 378 N CYS A 26 28.368 19.344 20.687 1.00 0.00 N ATOM 379 CA CYS A 26 27.629 20.177 21.650 1.00 0.00 C ATOM 380 C CYS A 26 26.760 19.339 22.615 1.00 0.00 C ATOM 381 O CYS A 26 26.257 18.279 22.226 1.00 0.00 O ATOM 382 CB CYS A 26 26.771 21.179 20.854 1.00 0.00 C ATOM 383 SG CYS A 26 25.884 22.403 21.847 1.00 0.00 S ATOM 0 H CYS A 26 27.884 18.474 20.463 1.00 0.00 H new ATOM 0 HA CYS A 26 28.343 20.706 22.282 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.416 21.706 20.151 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.045 20.620 20.263 1.00 0.00 H new ATOM 388 N LYS A 27 26.583 19.800 23.862 1.00 0.00 N ATOM 389 CA LYS A 27 25.732 19.182 24.905 1.00 0.00 C ATOM 390 C LYS A 27 24.962 20.240 25.719 1.00 0.00 C ATOM 391 O LYS A 27 25.311 21.424 25.688 1.00 0.00 O ATOM 392 CB LYS A 27 26.562 18.254 25.816 1.00 0.00 C ATOM 393 CG LYS A 27 26.941 16.947 25.090 1.00 0.00 C ATOM 394 CD LYS A 27 27.225 15.801 26.068 1.00 0.00 C ATOM 395 CE LYS A 27 27.382 14.487 25.293 1.00 0.00 C ATOM 396 NZ LYS A 27 27.736 13.350 26.174 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.045 20.648 24.191 1.00 0.00 H new ATOM 0 HA LYS A 27 24.985 18.570 24.400 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.467 18.770 26.136 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.993 18.021 26.716 1.00 0.00 H new ATOM 0 HG2 LYS A 27 26.131 16.658 24.420 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.821 17.120 24.471 1.00 0.00 H new ATOM 0 HD2 LYS A 27 28.132 16.010 26.635 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.411 15.715 26.788 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.452 14.263 24.771 1.00 0.00 H new ATOM 0 HE3 LYS A 27 28.153 14.607 24.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.831 12.485 25.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.637 13.549 26.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.989 13.216 26.885 1.00 0.00 H new ATOM 410 N CYS A 28 23.894 19.828 26.409 1.00 0.00 N ATOM 411 CA CYS A 28 23.002 20.737 27.142 1.00 0.00 C ATOM 412 C CYS A 28 23.406 20.936 28.623 1.00 0.00 C ATOM 413 O CYS A 28 24.009 20.051 29.238 1.00 0.00 O ATOM 414 CB CYS A 28 21.550 20.268 26.982 1.00 0.00 C ATOM 415 SG CYS A 28 20.985 19.927 25.285 1.00 0.00 S ATOM 0 H CYS A 28 23.621 18.848 26.476 1.00 0.00 H new ATOM 0 HA CYS A 28 23.100 21.729 26.701 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.418 19.362 27.574 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.897 21.028 27.412 1.00 0.00 H new ATOM 420 N VAL A 29 23.087 22.102 29.212 1.00 0.00 N ATOM 421 CA VAL A 29 23.563 22.521 30.551 1.00 0.00 C ATOM 422 C VAL A 29 22.476 23.167 31.441 1.00 0.00 C ATOM 423 O VAL A 29 21.737 24.039 30.979 1.00 0.00 O ATOM 424 CB VAL A 29 24.796 23.446 30.461 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.976 22.791 29.731 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.507 24.795 29.788 1.00 0.00 C ATOM 0 H VAL A 29 22.482 22.793 28.768 1.00 0.00 H new ATOM 0 HA VAL A 29 23.849 21.590 31.041 1.00 0.00 H new ATOM 0 HB VAL A 29 25.061 23.625 31.503 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.815 23.487 29.698 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.275 21.887 30.261 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.678 22.533 28.715 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.419 25.391 29.761 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.153 24.626 28.771 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.743 25.328 30.354 1.00 0.00 H new ATOM 436 N PRO A 30 22.404 22.833 32.746 1.00 0.00 N ATOM 437 CA PRO A 30 21.356 23.293 33.673 1.00 0.00 C ATOM 438 C PRO A 30 21.519 24.738 34.191 1.00 0.00 C ATOM 439 O PRO A 30 20.865 25.134 35.163 1.00 0.00 O ATOM 440 CB PRO A 30 21.404 22.279 34.816 1.00 0.00 C ATOM 441 CG PRO A 30 22.877 21.897 34.897 1.00 0.00 C ATOM 442 CD PRO A 30 23.308 21.915 33.433 1.00 0.00 C ATOM 0 HA PRO A 30 20.396 23.338 33.159 1.00 0.00 H new ATOM 0 HB2 PRO A 30 21.051 22.713 35.751 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.776 21.412 34.609 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.447 22.607 35.496 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.017 20.915 35.348 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.342 22.245 33.337 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.250 20.917 32.999 1.00 0.00 H new ATOM 450 N TYR A 31 22.434 25.488 33.574 1.00 0.00 N ATOM 451 CA TYR A 31 22.924 26.823 33.961 1.00 0.00 C ATOM 452 C TYR A 31 21.806 27.849 34.140 1.00 0.00 C ATOM 453 O TYR A 31 21.047 28.086 33.169 1.00 0.00 O ATOM 454 CB TYR A 31 23.924 27.356 32.915 1.00 0.00 C ATOM 455 CG TYR A 31 25.273 26.673 32.742 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.164 27.214 31.793 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.675 25.563 33.516 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.440 26.648 31.607 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.949 24.987 33.326 1.00 0.00 C ATOM 460 CZ TYR A 31 27.834 25.529 32.372 1.00 0.00 C ATOM 461 OH TYR A 31 29.078 25.011 32.207 1.00 0.00 O ATOM 462 OXT TYR A 31 21.722 28.460 35.226 1.00 0.00 O1- ATOM 0 H TYR A 31 22.890 25.157 32.724 1.00 0.00 H new ATOM 0 HA TYR A 31 23.412 26.692 34.927 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.423 27.337 31.947 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.117 28.402 33.153 1.00 0.00 H new ATOM 0 HD1 TYR A 31 25.866 28.069 31.204 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.005 25.153 34.257 1.00 0.00 H new ATOM 0 HE1 TYR A 31 28.117 27.070 30.879 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.246 24.130 33.912 1.00 0.00 H new ATOM 0 HH TYR A 31 29.196 24.245 32.807 1.00 0.00 H new