USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 221 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 80:sc= 0.888 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= 1.27 (180deg=0.388) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc=-0.00242 X(o=-0.0024,f=-0.0024) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 16.193 13.891 19.683 1.00 0.00 N ATOM 34 CA CYS A 3 17.222 14.405 18.788 1.00 0.00 C ATOM 35 C CYS A 3 16.768 14.345 17.323 1.00 0.00 C ATOM 36 O CYS A 3 16.579 13.250 16.783 1.00 0.00 O ATOM 37 CB CYS A 3 18.507 13.590 19.017 1.00 0.00 C ATOM 38 SG CYS A 3 20.049 14.533 18.890 1.00 0.00 S ATOM 0 HA CYS A 3 17.412 15.456 19.006 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.458 13.135 20.006 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.536 12.776 18.293 1.00 0.00 H new ATOM 43 N ASN A 4 16.603 15.492 16.661 1.00 0.00 N ATOM 44 CA ASN A 4 16.436 15.534 15.205 1.00 0.00 C ATOM 45 C ASN A 4 17.802 15.721 14.526 1.00 0.00 C ATOM 46 O ASN A 4 18.782 16.089 15.176 1.00 0.00 O ATOM 47 CB ASN A 4 15.418 16.614 14.803 1.00 0.00 C ATOM 48 CG ASN A 4 13.992 16.164 15.058 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.425 16.364 16.124 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.357 15.562 14.081 1.00 0.00 N ATOM 0 H ASN A 4 16.581 16.407 17.111 1.00 0.00 H new ATOM 0 HA ASN A 4 16.029 14.584 14.859 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.617 17.528 15.363 1.00 0.00 H new ATOM 0 HB3 ASN A 4 15.540 16.854 13.747 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.391 15.261 14.210 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.829 15.395 13.192 1.00 0.00 H new ATOM 57 N LEU A 5 17.865 15.505 13.211 1.00 0.00 N ATOM 58 CA LEU A 5 19.069 15.741 12.411 1.00 0.00 C ATOM 59 C LEU A 5 18.720 16.575 11.177 1.00 0.00 C ATOM 60 O LEU A 5 19.053 17.755 11.155 1.00 0.00 O ATOM 61 CB LEU A 5 19.794 14.411 12.122 1.00 0.00 C ATOM 62 CG LEU A 5 21.312 14.563 11.907 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.929 13.182 11.707 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.676 15.428 10.699 1.00 0.00 C ATOM 0 H LEU A 5 17.075 15.158 12.666 1.00 0.00 H new ATOM 0 HA LEU A 5 19.791 16.337 12.969 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.621 13.726 12.952 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.355 13.954 11.235 1.00 0.00 H new ATOM 0 HG LEU A 5 21.702 15.061 12.795 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.004 13.282 11.554 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.744 12.569 12.589 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.481 12.706 10.834 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.761 15.490 10.610 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.263 14.982 9.794 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.265 16.429 10.831 1.00 0.00 H new ATOM 76 N ARG A 6 17.967 16.046 10.204 1.00 0.00 N ATOM 77 CA ARG A 6 17.567 16.814 9.013 1.00 0.00 C ATOM 78 C ARG A 6 16.670 17.998 9.362 1.00 0.00 C ATOM 79 O ARG A 6 16.966 19.116 8.956 1.00 0.00 O ATOM 80 CB ARG A 6 16.923 15.874 7.980 1.00 0.00 C ATOM 81 CG ARG A 6 16.606 16.529 6.620 1.00 0.00 C ATOM 82 CD ARG A 6 17.750 17.314 5.957 1.00 0.00 C ATOM 83 NE ARG A 6 19.065 16.670 6.143 1.00 0.00 N ATOM 84 CZ ARG A 6 20.213 17.313 6.230 1.00 0.00 C ATOM 85 NH1 ARG A 6 20.366 18.519 5.775 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 21.236 16.763 6.806 1.00 0.00 N ATOM 0 H ARG A 6 17.621 15.087 10.217 1.00 0.00 H new ATOM 0 HA ARG A 6 18.462 17.248 8.567 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.590 15.028 7.814 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.000 15.474 8.399 1.00 0.00 H new ATOM 0 HG2 ARG A 6 16.283 15.748 5.931 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.761 17.204 6.755 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.546 17.414 4.891 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.782 18.322 6.371 1.00 0.00 H new ATOM 0 HE ARG A 6 19.087 15.652 6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.583 19.000 5.333 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.269 18.985 5.860 1.00 0.00 H new ATOM 0 HH21 ARG A 6 21.157 15.824 7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.119 17.269 6.868 1.00 0.00 H new ATOM 100 N ARG A 7 15.639 17.797 10.190 1.00 0.00 N ATOM 101 CA ARG A 7 14.780 18.891 10.685 1.00 0.00 C ATOM 102 C ARG A 7 15.575 19.874 11.541 1.00 0.00 C ATOM 103 O ARG A 7 15.395 21.077 11.396 1.00 0.00 O ATOM 104 CB ARG A 7 13.578 18.295 11.438 1.00 0.00 C ATOM 105 CG ARG A 7 12.498 19.283 11.922 1.00 0.00 C ATOM 106 CD ARG A 7 11.991 20.287 10.869 1.00 0.00 C ATOM 107 NE ARG A 7 12.603 21.615 11.052 1.00 0.00 N ATOM 108 CZ ARG A 7 12.405 22.712 10.351 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.705 22.754 9.254 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 12.955 23.813 10.751 1.00 0.00 N ATOM 0 H ARG A 7 15.373 16.876 10.538 1.00 0.00 H new ATOM 0 HA ARG A 7 14.400 19.464 9.839 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.100 17.562 10.788 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.956 17.754 12.305 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.647 18.710 12.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.897 19.842 12.768 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.219 19.915 9.870 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.907 20.372 10.938 1.00 0.00 H new ATOM 0 HE ARG A 7 13.267 21.695 11.822 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.273 21.904 8.892 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.589 23.637 8.757 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.529 23.819 11.594 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.815 24.674 10.223 1.00 0.00 H new ATOM 124 N CYS A 8 16.507 19.373 12.351 1.00 0.00 N ATOM 125 CA CYS A 8 17.440 20.233 13.089 1.00 0.00 C ATOM 126 C CYS A 8 18.285 21.120 12.147 1.00 0.00 C ATOM 127 O CYS A 8 18.352 22.329 12.347 1.00 0.00 O ATOM 128 CB CYS A 8 18.321 19.393 14.022 1.00 0.00 C ATOM 129 SG CYS A 8 19.526 20.380 14.945 1.00 0.00 S ATOM 0 H CYS A 8 16.639 18.375 12.515 1.00 0.00 H new ATOM 0 HA CYS A 8 16.849 20.914 13.702 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.685 18.856 14.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.850 18.643 13.434 1.00 0.00 H new ATOM 134 N GLU A 9 18.854 20.574 11.065 1.00 0.00 N ATOM 135 CA GLU A 9 19.600 21.352 10.063 1.00 0.00 C ATOM 136 C GLU A 9 18.740 22.458 9.421 1.00 0.00 C ATOM 137 O GLU A 9 19.235 23.570 9.232 1.00 0.00 O ATOM 138 CB GLU A 9 20.186 20.435 8.969 1.00 0.00 C ATOM 139 CG GLU A 9 21.211 19.397 9.466 1.00 0.00 C ATOM 140 CD GLU A 9 22.586 19.553 8.802 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.270 20.577 9.046 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.993 18.664 8.013 1.00 0.00 O1- ATOM 0 H GLU A 9 18.811 19.576 10.857 1.00 0.00 H new ATOM 0 HA GLU A 9 20.419 21.836 10.595 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.366 19.908 8.481 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.661 21.058 8.211 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.322 19.491 10.546 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.830 18.395 9.271 1.00 0.00 H new ATOM 149 N LEU A 10 17.452 22.203 9.146 1.00 0.00 N ATOM 150 CA LEU A 10 16.506 23.214 8.636 1.00 0.00 C ATOM 151 C LEU A 10 16.102 24.262 9.689 1.00 0.00 C ATOM 152 O LEU A 10 15.826 25.410 9.339 1.00 0.00 O ATOM 153 CB LEU A 10 15.247 22.536 8.066 1.00 0.00 C ATOM 154 CG LEU A 10 15.490 21.502 6.953 1.00 0.00 C ATOM 155 CD1 LEU A 10 14.148 21.002 6.416 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.321 22.039 5.787 1.00 0.00 C ATOM 0 H LEU A 10 17.032 21.282 9.272 1.00 0.00 H new ATOM 0 HA LEU A 10 17.033 23.748 7.845 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.720 22.045 8.884 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.584 23.310 7.679 1.00 0.00 H new ATOM 0 HG LEU A 10 16.062 20.692 7.407 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.322 20.270 5.628 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.583 20.538 7.224 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.582 21.842 6.013 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.451 21.255 5.041 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.808 22.888 5.335 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.297 22.358 6.152 1.00 0.00 H new ATOM 168 N SER A 11 16.081 23.899 10.972 1.00 0.00 N ATOM 169 CA SER A 11 15.874 24.841 12.092 1.00 0.00 C ATOM 170 C SER A 11 17.095 25.747 12.302 1.00 0.00 C ATOM 171 O SER A 11 16.958 26.955 12.511 1.00 0.00 O ATOM 172 CB SER A 11 15.560 24.078 13.388 1.00 0.00 C ATOM 173 OG SER A 11 14.431 23.233 13.226 1.00 0.00 O ATOM 0 H SER A 11 16.208 22.933 11.275 1.00 0.00 H new ATOM 0 HA SER A 11 15.024 25.473 11.833 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.424 23.482 13.681 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.374 24.787 14.195 1.00 0.00 H new ATOM 0 HG SER A 11 14.701 22.411 12.765 1.00 0.00 H new ATOM 179 N CYS A 12 18.302 25.192 12.169 1.00 0.00 N ATOM 180 CA CYS A 12 19.565 25.930 12.189 1.00 0.00 C ATOM 181 C CYS A 12 19.760 26.807 10.933 1.00 0.00 C ATOM 182 O CYS A 12 20.386 27.871 11.011 1.00 0.00 O ATOM 183 CB CYS A 12 20.706 24.919 12.352 1.00 0.00 C ATOM 184 SG CYS A 12 20.684 23.949 13.884 1.00 0.00 S ATOM 0 H CYS A 12 18.430 24.188 12.041 1.00 0.00 H new ATOM 0 HA CYS A 12 19.557 26.625 13.029 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.680 24.231 11.507 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.653 25.456 12.297 1.00 0.00 H new ATOM 189 N ARG A 13 19.169 26.421 9.788 1.00 0.00 N ATOM 190 CA ARG A 13 19.198 27.182 8.524 1.00 0.00 C ATOM 191 C ARG A 13 18.702 28.620 8.703 1.00 0.00 C ATOM 192 O ARG A 13 19.254 29.522 8.079 1.00 0.00 O ATOM 193 CB ARG A 13 18.375 26.432 7.453 1.00 0.00 C ATOM 194 CG ARG A 13 18.722 26.845 6.015 1.00 0.00 C ATOM 195 CD ARG A 13 17.994 25.992 4.965 1.00 0.00 C ATOM 196 NE ARG A 13 16.565 26.329 4.832 1.00 0.00 N ATOM 197 CZ ARG A 13 16.015 27.161 3.963 1.00 0.00 C ATOM 198 NH1 ARG A 13 16.698 27.869 3.111 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.725 27.272 3.924 1.00 0.00 N ATOM 0 H ARG A 13 18.645 25.549 9.713 1.00 0.00 H new ATOM 0 HA ARG A 13 20.234 27.256 8.193 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.539 25.360 7.565 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.314 26.612 7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.463 27.894 5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.798 26.759 5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.482 26.121 3.999 1.00 0.00 H new ATOM 0 HD3 ARG A 13 18.089 24.939 5.232 1.00 0.00 H new ATOM 0 HE ARG A 13 15.929 25.869 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.715 27.799 3.089 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.216 28.494 2.465 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.146 26.722 4.559 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.288 27.910 3.259 1.00 0.00 H new ATOM 213 N SER A 14 17.755 28.849 9.617 1.00 0.00 N ATOM 214 CA SER A 14 17.225 30.177 9.964 1.00 0.00 C ATOM 215 C SER A 14 18.241 31.150 10.600 1.00 0.00 C ATOM 216 O SER A 14 17.909 32.321 10.764 1.00 0.00 O ATOM 217 CB SER A 14 15.991 30.031 10.868 1.00 0.00 C ATOM 218 OG SER A 14 14.970 29.308 10.198 1.00 0.00 O ATOM 0 H SER A 14 17.322 28.097 10.153 1.00 0.00 H new ATOM 0 HA SER A 14 16.957 30.635 9.012 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.266 29.516 11.789 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.621 31.016 11.152 1.00 0.00 H new ATOM 0 HG SER A 14 14.191 29.221 10.786 1.00 0.00 H new ATOM 224 N LEU A 15 19.469 30.728 10.937 1.00 0.00 N ATOM 225 CA LEU A 15 20.575 31.614 11.343 1.00 0.00 C ATOM 226 C LEU A 15 21.850 31.349 10.519 1.00 0.00 C ATOM 227 O LEU A 15 22.962 31.661 10.943 1.00 0.00 O ATOM 228 CB LEU A 15 20.803 31.495 12.865 1.00 0.00 C ATOM 229 CG LEU A 15 19.625 31.982 13.725 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.876 31.603 15.186 1.00 0.00 C ATOM 231 CD2 LEU A 15 19.437 33.501 13.660 1.00 0.00 C ATOM 0 H LEU A 15 19.728 29.741 10.935 1.00 0.00 H new ATOM 0 HA LEU A 15 20.302 32.647 11.129 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.008 30.453 13.109 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.692 32.066 13.132 1.00 0.00 H new ATOM 0 HG LEU A 15 18.726 31.507 13.332 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.043 31.947 15.799 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.966 30.520 15.271 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.798 32.072 15.530 1.00 0.00 H new ATOM 0 HD21 LEU A 15 18.592 33.790 14.285 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.340 33.995 14.019 1.00 0.00 H new ATOM 0 HD23 LEU A 15 19.245 33.800 12.630 1.00 0.00 H new ATOM 243 N GLY A 16 21.704 30.716 9.351 1.00 0.00 N ATOM 244 CA GLY A 16 22.821 30.308 8.487 1.00 0.00 C ATOM 245 C GLY A 16 23.713 29.208 9.088 1.00 0.00 C ATOM 246 O GLY A 16 24.883 29.090 8.708 1.00 0.00 O ATOM 0 H GLY A 16 20.791 30.467 8.971 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.421 29.957 7.536 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.436 31.181 8.271 1.00 0.00 H new ATOM 250 N LEU A 17 23.192 28.454 10.064 1.00 0.00 N ATOM 251 CA LEU A 17 23.898 27.413 10.816 1.00 0.00 C ATOM 252 C LEU A 17 23.578 26.015 10.282 1.00 0.00 C ATOM 253 O LEU A 17 22.523 25.766 9.696 1.00 0.00 O ATOM 254 CB LEU A 17 23.530 27.471 12.314 1.00 0.00 C ATOM 255 CG LEU A 17 23.637 28.830 12.999 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.062 28.854 14.414 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.085 29.278 13.089 1.00 0.00 C ATOM 0 H LEU A 17 22.223 28.559 10.363 1.00 0.00 H new ATOM 0 HA LEU A 17 24.964 27.603 10.692 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.506 27.114 12.426 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.172 26.770 12.848 1.00 0.00 H new ATOM 0 HG LEU A 17 23.048 29.503 12.376 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.174 29.853 14.836 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.005 28.591 14.382 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.596 28.136 15.036 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.135 30.249 13.581 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.656 28.550 13.665 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.504 29.357 12.086 1.00 0.00 H new ATOM 269 N LEU A 18 24.472 25.086 10.583 1.00 0.00 N ATOM 270 CA LEU A 18 24.344 23.641 10.396 1.00 0.00 C ATOM 271 C LEU A 18 23.908 22.996 11.725 1.00 0.00 C ATOM 272 O LEU A 18 24.144 23.572 12.787 1.00 0.00 O ATOM 273 CB LEU A 18 25.686 23.070 9.896 1.00 0.00 C ATOM 274 CG LEU A 18 26.067 23.450 8.446 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.731 24.827 8.329 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.057 22.427 7.880 1.00 0.00 C ATOM 0 H LEU A 18 25.372 25.335 10.994 1.00 0.00 H new ATOM 0 HA LEU A 18 23.585 23.417 9.646 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.478 23.410 10.563 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.650 21.983 9.972 1.00 0.00 H new ATOM 0 HG LEU A 18 25.128 23.467 7.892 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.971 25.028 7.285 1.00 0.00 H new ATOM 0 HD12 LEU A 18 26.048 25.593 8.698 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.646 24.841 8.921 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.320 22.702 6.859 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.957 22.412 8.495 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.599 21.438 7.883 1.00 0.00 H new ATOM 288 N GLY A 19 23.271 21.822 11.676 1.00 0.00 N ATOM 289 CA GLY A 19 22.706 21.136 12.851 1.00 0.00 C ATOM 290 C GLY A 19 23.382 19.798 13.156 1.00 0.00 C ATOM 291 O GLY A 19 23.453 18.931 12.284 1.00 0.00 O ATOM 0 H GLY A 19 23.129 21.310 10.805 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.796 21.787 13.721 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.642 20.968 12.687 1.00 0.00 H new ATOM 295 N LYS A 20 23.874 19.609 14.388 1.00 0.00 N ATOM 296 CA LYS A 20 24.547 18.385 14.873 1.00 0.00 C ATOM 297 C LYS A 20 23.787 17.767 16.055 1.00 0.00 C ATOM 298 O LYS A 20 23.675 18.386 17.112 1.00 0.00 O ATOM 299 CB LYS A 20 26.000 18.716 15.279 1.00 0.00 C ATOM 300 CG LYS A 20 27.046 18.647 14.153 1.00 0.00 C ATOM 301 CD LYS A 20 26.941 19.732 13.072 1.00 0.00 C ATOM 302 CE LYS A 20 28.219 19.685 12.222 1.00 0.00 C ATOM 303 NZ LYS A 20 28.153 20.525 11.003 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.814 20.330 15.107 1.00 0.00 H new ATOM 0 HA LYS A 20 24.558 17.653 14.066 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.018 19.720 15.704 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.301 18.029 16.070 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.038 18.703 14.601 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.969 17.673 13.671 1.00 0.00 H new ATOM 0 HD2 LYS A 20 26.063 19.564 12.448 1.00 0.00 H new ATOM 0 HD3 LYS A 20 26.824 20.715 13.529 1.00 0.00 H new ATOM 0 HE2 LYS A 20 29.063 20.010 12.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.414 18.653 11.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 28.601 20.022 10.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 27.159 20.722 10.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.653 21.421 11.172 1.00 0.00 H new ATOM 317 N CYS A 21 23.285 16.537 15.902 1.00 0.00 N ATOM 318 CA CYS A 21 22.684 15.771 17.006 1.00 0.00 C ATOM 319 C CYS A 21 23.777 15.265 17.967 1.00 0.00 C ATOM 320 O CYS A 21 24.678 14.548 17.529 1.00 0.00 O ATOM 321 CB CYS A 21 21.843 14.613 16.441 1.00 0.00 C ATOM 322 SG CYS A 21 21.274 13.430 17.698 1.00 0.00 S ATOM 0 H CYS A 21 23.283 16.042 15.010 1.00 0.00 H new ATOM 0 HA CYS A 21 22.022 16.421 17.578 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.975 15.025 15.926 1.00 0.00 H new ATOM 0 HB3 CYS A 21 22.433 14.080 15.695 1.00 0.00 H new ATOM 327 N ILE A 22 23.723 15.614 19.257 1.00 0.00 N ATOM 328 CA ILE A 22 24.793 15.258 20.210 1.00 0.00 C ATOM 329 C ILE A 22 24.579 13.870 20.841 1.00 0.00 C ATOM 330 O ILE A 22 25.551 13.131 21.039 1.00 0.00 O ATOM 331 CB ILE A 22 24.985 16.386 21.254 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.189 17.781 20.607 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.163 16.062 22.191 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.359 17.894 19.615 1.00 0.00 C ATOM 0 H ILE A 22 22.954 16.142 19.670 1.00 0.00 H new ATOM 0 HA ILE A 22 25.728 15.172 19.656 1.00 0.00 H new ATOM 0 HB ILE A 22 24.061 16.433 21.831 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.271 18.058 20.090 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.340 18.511 21.402 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.282 16.866 22.917 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.965 15.127 22.714 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.077 15.964 21.606 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.408 18.910 19.225 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.293 17.656 20.125 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.207 17.196 18.792 1.00 0.00 H new ATOM 346 N GLY A 23 23.325 13.481 21.100 1.00 0.00 N ATOM 347 CA GLY A 23 22.947 12.139 21.577 1.00 0.00 C ATOM 348 C GLY A 23 21.476 11.990 21.991 1.00 0.00 C ATOM 349 O GLY A 23 20.882 10.935 21.767 1.00 0.00 O ATOM 0 H GLY A 23 22.525 14.102 20.982 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.163 11.416 20.791 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.577 11.881 22.429 1.00 0.00 H new ATOM 353 N GLU A 24 20.876 13.054 22.528 1.00 0.00 N ATOM 354 CA GLU A 24 19.451 13.192 22.886 1.00 0.00 C ATOM 355 C GLU A 24 18.889 14.582 22.496 1.00 0.00 C ATOM 356 O GLU A 24 17.681 14.724 22.323 1.00 0.00 O ATOM 357 CB GLU A 24 19.228 12.909 24.392 1.00 0.00 C ATOM 358 CG GLU A 24 19.664 11.502 24.849 1.00 0.00 C ATOM 359 CD GLU A 24 19.340 11.199 26.323 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.153 11.232 26.729 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.274 10.893 27.109 1.00 0.00 O1- ATOM 0 H GLU A 24 21.402 13.902 22.741 1.00 0.00 H new ATOM 0 HA GLU A 24 18.900 12.447 22.312 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.774 13.652 24.973 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.170 13.040 24.621 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.176 10.758 24.219 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.738 11.396 24.694 1.00 0.00 H new ATOM 368 N GLU A 25 19.744 15.593 22.283 1.00 0.00 N ATOM 369 CA GLU A 25 19.397 16.938 21.791 1.00 0.00 C ATOM 370 C GLU A 25 20.372 17.404 20.688 1.00 0.00 C ATOM 371 O GLU A 25 21.556 17.049 20.679 1.00 0.00 O ATOM 372 CB GLU A 25 19.354 17.915 22.983 1.00 0.00 C ATOM 373 CG GLU A 25 19.244 19.415 22.658 1.00 0.00 C ATOM 374 CD GLU A 25 17.911 19.846 22.029 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.266 20.765 22.590 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.479 19.305 20.978 1.00 0.00 O1- ATOM 0 H GLU A 25 20.744 15.492 22.457 1.00 0.00 H new ATOM 0 HA GLU A 25 18.410 16.911 21.329 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.507 17.643 23.613 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.255 17.763 23.577 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.396 19.983 23.576 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.053 19.685 21.979 1.00 0.00 H new ATOM 383 N CYS A 26 19.866 18.208 19.749 1.00 0.00 N ATOM 384 CA CYS A 26 20.624 18.761 18.627 1.00 0.00 C ATOM 385 C CYS A 26 21.045 20.228 18.851 1.00 0.00 C ATOM 386 O CYS A 26 20.304 21.023 19.435 1.00 0.00 O ATOM 387 CB CYS A 26 19.810 18.557 17.345 1.00 0.00 C ATOM 388 SG CYS A 26 20.686 18.965 15.816 1.00 0.00 S ATOM 0 H CYS A 26 18.889 18.500 19.750 1.00 0.00 H new ATOM 0 HA CYS A 26 21.569 18.226 18.535 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.490 17.516 17.297 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.908 19.166 17.404 1.00 0.00 H new ATOM 393 N LYS A 27 22.249 20.577 18.379 1.00 0.00 N ATOM 394 CA LYS A 27 22.927 21.877 18.538 1.00 0.00 C ATOM 395 C LYS A 27 23.203 22.513 17.168 1.00 0.00 C ATOM 396 O LYS A 27 23.593 21.804 16.238 1.00 0.00 O ATOM 397 CB LYS A 27 24.237 21.613 19.308 1.00 0.00 C ATOM 398 CG LYS A 27 25.044 22.889 19.623 1.00 0.00 C ATOM 399 CD LYS A 27 26.487 22.624 20.073 1.00 0.00 C ATOM 400 CE LYS A 27 27.287 21.903 18.985 1.00 0.00 C ATOM 401 NZ LYS A 27 28.729 21.809 19.289 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.814 19.920 17.841 1.00 0.00 H new ATOM 0 HA LYS A 27 22.301 22.579 19.089 1.00 0.00 H new ATOM 0 HB2 LYS A 27 24.001 21.104 20.243 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.860 20.936 18.724 1.00 0.00 H new ATOM 0 HG2 LYS A 27 25.062 23.522 18.736 1.00 0.00 H new ATOM 0 HG3 LYS A 27 24.528 23.448 20.404 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.973 23.568 20.318 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.482 22.023 20.982 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.884 20.899 18.852 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.155 22.427 18.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 29.215 21.311 18.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 29.126 22.765 19.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.863 21.284 20.177 1.00 0.00 H new ATOM 415 N CYS A 28 23.061 23.835 17.048 1.00 0.00 N ATOM 416 CA CYS A 28 23.466 24.578 15.852 1.00 0.00 C ATOM 417 C CYS A 28 24.915 25.099 15.922 1.00 0.00 C ATOM 418 O CYS A 28 25.426 25.405 17.000 1.00 0.00 O ATOM 419 CB CYS A 28 22.508 25.741 15.586 1.00 0.00 C ATOM 420 SG CYS A 28 20.756 25.309 15.404 1.00 0.00 S ATOM 0 H CYS A 28 22.661 24.422 17.780 1.00 0.00 H new ATOM 0 HA CYS A 28 23.421 23.868 15.026 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.602 26.456 16.404 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.831 26.251 14.678 1.00 0.00 H new ATOM 425 N VAL A 29 25.564 25.266 14.765 1.00 0.00 N ATOM 426 CA VAL A 29 26.953 25.753 14.622 1.00 0.00 C ATOM 427 C VAL A 29 27.167 26.429 13.260 1.00 0.00 C ATOM 428 O VAL A 29 26.480 26.085 12.301 1.00 0.00 O ATOM 429 CB VAL A 29 27.992 24.615 14.747 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.127 24.086 16.174 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.703 23.431 13.818 1.00 0.00 C ATOM 0 H VAL A 29 25.127 25.060 13.867 1.00 0.00 H new ATOM 0 HA VAL A 29 27.099 26.467 15.432 1.00 0.00 H new ATOM 0 HB VAL A 29 28.931 25.080 14.447 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.871 23.289 16.198 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.441 24.895 16.834 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.166 23.696 16.510 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.468 22.667 13.954 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.725 23.012 14.056 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.710 23.771 12.782 1.00 0.00 H new ATOM 441 N PRO A 30 28.123 27.368 13.119 1.00 0.00 N ATOM 442 CA PRO A 30 28.518 27.878 11.802 1.00 0.00 C ATOM 443 C PRO A 30 29.335 26.843 11.000 1.00 0.00 C ATOM 444 O PRO A 30 29.484 26.975 9.785 1.00 0.00 O ATOM 445 CB PRO A 30 29.336 29.136 12.109 1.00 0.00 C ATOM 446 CG PRO A 30 29.987 28.823 13.458 1.00 0.00 C ATOM 447 CD PRO A 30 28.950 27.949 14.169 1.00 0.00 C ATOM 0 HA PRO A 30 27.654 28.092 11.172 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.083 29.326 11.338 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.703 30.022 12.165 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.934 28.299 13.333 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.198 29.732 14.021 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.435 27.171 14.759 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.347 28.541 14.857 1.00 0.00 H new ATOM 455 N HIS A 31 29.878 25.833 11.690 1.00 0.00 N ATOM 456 CA HIS A 31 30.781 24.787 11.173 1.00 0.00 C ATOM 457 C HIS A 31 30.099 23.704 10.332 1.00 0.00 C ATOM 458 O HIS A 31 29.143 23.059 10.808 1.00 0.00 O ATOM 459 CB HIS A 31 31.560 24.145 12.337 1.00 0.00 C ATOM 460 CG HIS A 31 32.132 25.102 13.352 1.00 0.00 C ATOM 461 ND1 HIS A 31 32.975 26.189 13.087 1.00 0.00 N ATOM 462 CD2 HIS A 31 31.960 24.996 14.700 1.00 0.00 C ATOM 463 CE1 HIS A 31 33.275 26.711 14.289 1.00 0.00 C ATOM 464 NE2 HIS A 31 32.693 26.009 15.273 1.00 0.00 N ATOM 465 OXT HIS A 31 30.633 23.420 9.234 1.00 0.00 O1- ATOM 0 H HIS A 31 29.690 25.713 12.685 1.00 0.00 H new ATOM 0 HA HIS A 31 31.459 25.297 10.489 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.897 23.451 12.854 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.377 23.556 11.921 1.00 0.00 H new ATOM 0 HD2 HIS A 31 31.364 24.259 15.218 1.00 0.00 H new ATOM 0 HE1 HIS A 31 33.900 27.578 14.442 1.00 0.00 H new ATOM 0 HE2 HIS A 31 32.779 26.194 16.272 1.00 0.00 H new