USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.763 K(o=-0.76,f=-0.066) USER MOD Single : A 11 SER OG : rot 117:sc= 0.628 USER MOD Single : A 12 SER OG : rot -130:sc= 0.548 USER MOD Single : A 18 HIS : no HD1:sc= -9.9! C(o=-9.9!,f=-13!) USER MOD Single : A 19 SER OG : rot 52:sc= -1.79! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 29.125 32.260 30.005 1.00 0.00 N HETATM 2 CA PCA A 1 29.099 31.193 28.922 1.00 0.00 C HETATM 3 CB PCA A 1 30.496 31.242 28.275 1.00 0.00 C HETATM 4 CG PCA A 1 31.264 32.310 29.009 1.00 0.00 C HETATM 5 CD PCA A 1 30.269 32.891 29.983 1.00 0.00 C HETATM 6 OE PCA A 1 30.446 33.990 30.469 1.00 0.00 O HETATM 7 C PCA A 1 28.843 29.809 29.538 1.00 0.00 C HETATM 8 O PCA A 1 28.414 29.700 30.673 1.00 0.00 O HETATM 0 H2 PCA A 1 29.299 33.190 29.572 1.00 0.00 H new HETATM 0 HA PCA A 1 28.305 31.368 28.196 1.00 0.00 H new HETATM 0 HB2 PCA A 1 30.997 30.277 28.357 1.00 0.00 H new HETATM 0 HB3 PCA A 1 30.425 31.475 27.213 1.00 0.00 H new HETATM 0 HG2 PCA A 1 32.128 31.893 29.526 1.00 0.00 H new HETATM 0 HG3 PCA A 1 31.639 33.070 28.324 1.00 0.00 H new ATOM 16 N ARG A 2 29.102 28.750 28.805 1.00 0.00 N ATOM 17 CA ARG A 2 28.874 27.384 29.363 1.00 0.00 C ATOM 18 C ARG A 2 29.677 26.334 28.573 1.00 0.00 C ATOM 19 O ARG A 2 30.787 26.007 28.940 1.00 0.00 O ATOM 20 CB ARG A 2 27.366 27.152 29.251 1.00 0.00 C ATOM 21 CG ARG A 2 26.915 26.186 30.351 1.00 0.00 C ATOM 22 CD ARG A 2 25.738 26.795 31.121 1.00 0.00 C ATOM 23 NE ARG A 2 26.330 27.913 31.921 1.00 0.00 N ATOM 24 CZ ARG A 2 25.918 28.138 33.142 1.00 0.00 C ATOM 25 NH1 ARG A 2 26.458 27.489 34.137 1.00 0.00 N ATOM 26 NH2 ARG A 2 24.970 29.010 33.358 1.00 0.00 N ATOM 0 H ARG A 2 29.459 28.776 27.850 1.00 0.00 H new ATOM 0 HA ARG A 2 29.209 27.296 30.396 1.00 0.00 H new ATOM 0 HB2 ARG A 2 26.834 28.099 29.343 1.00 0.00 H new ATOM 0 HB3 ARG A 2 27.122 26.743 28.271 1.00 0.00 H new ATOM 0 HG2 ARG A 2 26.621 25.232 29.913 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.742 25.983 31.032 1.00 0.00 H new ATOM 0 HD2 ARG A 2 24.969 27.162 30.440 1.00 0.00 H new ATOM 0 HD3 ARG A 2 25.265 26.056 31.767 1.00 0.00 H new ATOM 0 HE ARG A 2 27.057 28.501 31.513 1.00 0.00 H new ATOM 0 HH11 ARG A 2 27.198 26.810 33.961 1.00 0.00 H new ATOM 0 HH12 ARG A 2 26.140 27.661 35.091 1.00 0.00 H new ATOM 0 HH21 ARG A 2 24.553 29.514 32.576 1.00 0.00 H new ATOM 0 HH22 ARG A 2 24.647 29.187 34.309 1.00 0.00 H new ATOM 40 N CYS A 3 29.148 25.803 27.491 1.00 0.00 N ATOM 41 CA CYS A 3 29.915 24.770 26.715 1.00 0.00 C ATOM 42 C CYS A 3 30.871 25.411 25.701 1.00 0.00 C ATOM 43 O CYS A 3 31.328 24.760 24.785 1.00 0.00 O ATOM 44 CB CYS A 3 28.856 23.948 25.978 1.00 0.00 C ATOM 45 SG CYS A 3 27.858 23.017 27.165 1.00 0.00 S ATOM 0 H CYS A 3 28.229 26.037 27.115 1.00 0.00 H new ATOM 0 HA CYS A 3 30.531 24.166 27.381 1.00 0.00 H new ATOM 0 HB2 CYS A 3 28.216 24.607 25.391 1.00 0.00 H new ATOM 0 HB3 CYS A 3 29.337 23.264 25.279 1.00 0.00 H new ATOM 50 N CYS A 4 31.195 26.668 25.853 1.00 0.00 N ATOM 51 CA CYS A 4 32.140 27.307 24.885 1.00 0.00 C ATOM 52 C CYS A 4 33.512 27.536 25.541 1.00 0.00 C ATOM 53 O CYS A 4 34.404 28.098 24.945 1.00 0.00 O ATOM 54 CB CYS A 4 31.501 28.646 24.511 1.00 0.00 C ATOM 55 SG CYS A 4 29.811 28.396 23.893 1.00 0.00 S ATOM 0 H CYS A 4 30.852 27.276 26.596 1.00 0.00 H new ATOM 0 HA CYS A 4 32.306 26.678 24.011 1.00 0.00 H new ATOM 0 HB2 CYS A 4 31.483 29.302 25.381 1.00 0.00 H new ATOM 0 HB3 CYS A 4 32.103 29.143 23.750 1.00 0.00 H new ATOM 60 N ASN A 5 33.684 27.098 26.762 1.00 0.00 N ATOM 61 CA ASN A 5 34.997 27.277 27.465 1.00 0.00 C ATOM 62 C ASN A 5 35.778 25.955 27.457 1.00 0.00 C ATOM 63 O ASN A 5 36.386 25.578 28.438 1.00 0.00 O ATOM 64 CB ASN A 5 34.623 27.661 28.900 1.00 0.00 C ATOM 65 CG ASN A 5 34.957 29.136 29.172 1.00 0.00 C ATOM 66 OD1 ASN A 5 35.184 29.516 30.305 1.00 0.00 O ATOM 67 ND2 ASN A 5 34.981 30.000 28.195 1.00 0.00 N ATOM 0 H ASN A 5 32.968 26.620 27.309 1.00 0.00 H new ATOM 0 HA ASN A 5 35.626 28.029 26.988 1.00 0.00 H new ATOM 0 HB2 ASN A 5 33.559 27.488 29.063 1.00 0.00 H new ATOM 0 HB3 ASN A 5 35.161 27.025 29.604 1.00 0.00 H new ATOM 0 HD21 ASN A 5 35.188 30.980 28.386 1.00 0.00 H new ATOM 0 HD22 ASN A 5 34.793 29.695 27.240 1.00 0.00 H new ATOM 74 N GLY A 6 35.742 25.245 26.363 1.00 0.00 N ATOM 75 CA GLY A 6 36.467 23.937 26.280 1.00 0.00 C ATOM 76 C GLY A 6 36.456 23.441 24.826 1.00 0.00 C ATOM 77 O GLY A 6 36.437 24.226 23.904 1.00 0.00 O ATOM 0 H GLY A 6 35.240 25.513 25.516 1.00 0.00 H new ATOM 0 HA2 GLY A 6 37.493 24.054 26.628 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.991 23.203 26.930 1.00 0.00 H new ATOM 81 N ARG A 7 36.465 22.145 24.613 1.00 0.00 N ATOM 82 CA ARG A 7 36.458 21.611 23.214 1.00 0.00 C ATOM 83 C ARG A 7 35.210 20.744 22.969 1.00 0.00 C ATOM 84 O ARG A 7 35.238 19.806 22.193 1.00 0.00 O ATOM 85 CB ARG A 7 37.735 20.773 23.109 1.00 0.00 C ATOM 86 CG ARG A 7 38.159 20.667 21.641 1.00 0.00 C ATOM 87 CD ARG A 7 38.913 21.935 21.228 1.00 0.00 C ATOM 88 NE ARG A 7 38.690 22.050 19.757 1.00 0.00 N ATOM 89 CZ ARG A 7 39.560 21.550 18.915 1.00 0.00 C ATOM 90 NH1 ARG A 7 40.750 22.066 18.850 1.00 0.00 N ATOM 91 NH2 ARG A 7 39.238 20.545 18.137 1.00 0.00 N ATOM 0 H ARG A 7 36.477 21.436 25.346 1.00 0.00 H new ATOM 0 HA ARG A 7 36.429 22.406 22.469 1.00 0.00 H new ATOM 0 HB2 ARG A 7 38.532 21.230 23.696 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.565 19.779 23.522 1.00 0.00 H new ATOM 0 HG2 ARG A 7 38.793 19.792 21.498 1.00 0.00 H new ATOM 0 HG3 ARG A 7 37.282 20.531 21.008 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.533 22.810 21.755 1.00 0.00 H new ATOM 0 HD3 ARG A 7 39.975 21.858 21.462 1.00 0.00 H new ATOM 0 HE ARG A 7 37.856 22.520 19.405 1.00 0.00 H new ATOM 0 HH11 ARG A 7 40.999 22.852 19.451 1.00 0.00 H new ATOM 0 HH12 ARG A 7 41.436 21.685 18.198 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.301 20.144 18.183 1.00 0.00 H new ATOM 0 HH22 ARG A 7 39.924 20.164 17.485 1.00 0.00 H new ATOM 105 N ARG A 8 34.115 21.043 23.621 1.00 0.00 N ATOM 106 CA ARG A 8 32.877 20.233 23.409 1.00 0.00 C ATOM 107 C ARG A 8 31.819 21.073 22.678 1.00 0.00 C ATOM 108 O ARG A 8 31.498 20.810 21.540 1.00 0.00 O ATOM 109 CB ARG A 8 32.395 19.830 24.814 1.00 0.00 C ATOM 110 CG ARG A 8 32.540 18.314 24.985 1.00 0.00 C ATOM 111 CD ARG A 8 33.951 17.979 25.498 1.00 0.00 C ATOM 112 NE ARG A 8 34.055 16.492 25.424 1.00 0.00 N ATOM 113 CZ ARG A 8 33.983 15.773 26.512 1.00 0.00 C ATOM 114 NH1 ARG A 8 35.021 15.673 27.298 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.869 15.167 26.811 1.00 0.00 N ATOM 0 H ARG A 8 34.025 21.809 24.288 1.00 0.00 H new ATOM 0 HA ARG A 8 33.062 19.353 22.793 1.00 0.00 H new ATOM 0 HB2 ARG A 8 32.978 20.350 25.574 1.00 0.00 H new ATOM 0 HB3 ARG A 8 31.355 20.125 24.953 1.00 0.00 H new ATOM 0 HG2 ARG A 8 31.791 17.945 25.686 1.00 0.00 H new ATOM 0 HG3 ARG A 8 32.361 17.813 24.034 1.00 0.00 H new ATOM 0 HD2 ARG A 8 34.716 18.458 24.886 1.00 0.00 H new ATOM 0 HD3 ARG A 8 34.092 18.333 26.519 1.00 0.00 H new ATOM 0 HE ARG A 8 34.183 16.036 24.521 1.00 0.00 H new ATOM 0 HH11 ARG A 8 35.888 16.156 27.062 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.965 15.112 28.148 1.00 0.00 H new ATOM 0 HH21 ARG A 8 32.059 15.256 26.197 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.806 14.604 27.659 1.00 0.00 H new ATOM 129 N GLY A 9 31.289 22.090 23.317 1.00 0.00 N ATOM 130 CA GLY A 9 30.263 22.951 22.652 1.00 0.00 C ATOM 131 C GLY A 9 28.864 22.377 22.887 1.00 0.00 C ATOM 132 O GLY A 9 28.009 23.012 23.482 1.00 0.00 O ATOM 0 H GLY A 9 31.524 22.360 24.272 1.00 0.00 H new ATOM 0 HA2 GLY A 9 30.319 23.966 23.045 1.00 0.00 H new ATOM 0 HA3 GLY A 9 30.465 23.011 21.583 1.00 0.00 H new ATOM 136 N CYS A 10 28.633 21.173 22.438 1.00 0.00 N ATOM 137 CA CYS A 10 27.299 20.530 22.624 1.00 0.00 C ATOM 138 C CYS A 10 27.425 19.464 23.713 1.00 0.00 C ATOM 139 O CYS A 10 27.539 18.284 23.455 1.00 0.00 O ATOM 140 CB CYS A 10 26.948 19.916 21.260 1.00 0.00 C ATOM 141 SG CYS A 10 27.480 21.044 19.937 1.00 0.00 S ATOM 0 H CYS A 10 29.319 20.601 21.945 1.00 0.00 H new ATOM 0 HA CYS A 10 26.519 21.224 22.937 1.00 0.00 H new ATOM 0 HB2 CYS A 10 27.437 18.949 21.147 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.874 19.740 21.193 1.00 0.00 H new ATOM 146 N SER A 11 27.433 19.899 24.940 1.00 0.00 N ATOM 147 CA SER A 11 27.576 18.947 26.083 1.00 0.00 C ATOM 148 C SER A 11 26.215 18.388 26.503 1.00 0.00 C ATOM 149 O SER A 11 26.089 17.216 26.809 1.00 0.00 O ATOM 150 CB SER A 11 28.169 19.785 27.216 1.00 0.00 C ATOM 151 OG SER A 11 29.442 20.274 26.799 1.00 0.00 O ATOM 0 H SER A 11 27.346 20.880 25.206 1.00 0.00 H new ATOM 0 HA SER A 11 28.199 18.092 25.821 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.506 20.615 27.460 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.272 19.183 28.119 1.00 0.00 H new ATOM 0 HG SER A 11 29.419 21.253 26.760 1.00 0.00 H new ATOM 157 N SER A 12 25.195 19.206 26.525 1.00 0.00 N ATOM 158 CA SER A 12 23.847 18.695 26.928 1.00 0.00 C ATOM 159 C SER A 12 22.802 19.062 25.859 1.00 0.00 C ATOM 160 O SER A 12 23.107 19.145 24.686 1.00 0.00 O ATOM 161 CB SER A 12 23.571 19.434 28.246 1.00 0.00 C ATOM 162 OG SER A 12 23.105 20.754 27.968 1.00 0.00 O ATOM 0 H SER A 12 25.234 20.196 26.284 1.00 0.00 H new ATOM 0 HA SER A 12 23.804 17.611 27.036 1.00 0.00 H new ATOM 0 HB2 SER A 12 22.828 18.891 28.830 1.00 0.00 H new ATOM 0 HB3 SER A 12 24.479 19.477 28.847 1.00 0.00 H new ATOM 0 HG SER A 12 23.620 21.400 28.495 1.00 0.00 H new ATOM 168 N ARG A 13 21.592 19.356 26.264 1.00 0.00 N ATOM 169 CA ARG A 13 20.554 19.792 25.296 1.00 0.00 C ATOM 170 C ARG A 13 20.386 21.314 25.436 1.00 0.00 C ATOM 171 O ARG A 13 19.654 21.940 24.692 1.00 0.00 O ATOM 172 CB ARG A 13 19.270 19.068 25.722 1.00 0.00 C ATOM 173 CG ARG A 13 18.826 18.098 24.626 1.00 0.00 C ATOM 174 CD ARG A 13 17.294 18.050 24.563 1.00 0.00 C ATOM 175 NE ARG A 13 16.917 19.093 23.562 1.00 0.00 N ATOM 176 CZ ARG A 13 16.032 18.814 22.636 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.190 17.757 21.881 1.00 0.00 N ATOM 178 NH2 ARG A 13 15.009 19.605 22.458 1.00 0.00 N ATOM 0 H ARG A 13 21.281 19.310 27.234 1.00 0.00 H new ATOM 0 HA ARG A 13 20.805 19.564 24.260 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.441 18.525 26.652 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.481 19.794 25.917 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.229 18.413 23.664 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.222 17.103 24.826 1.00 0.00 H new ATOM 0 HD2 ARG A 13 16.942 17.064 24.258 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.852 18.259 25.537 1.00 0.00 H new ATOM 0 HE ARG A 13 17.346 20.018 23.599 1.00 0.00 H new ATOM 0 HH11 ARG A 13 17.000 17.152 22.014 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.503 17.538 21.160 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.900 20.437 23.038 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.318 19.391 21.739 1.00 0.00 H new ATOM 192 N TRP A 14 21.062 21.902 26.401 1.00 0.00 N ATOM 193 CA TRP A 14 20.970 23.369 26.642 1.00 0.00 C ATOM 194 C TRP A 14 22.087 24.106 25.910 1.00 0.00 C ATOM 195 O TRP A 14 21.980 25.265 25.630 1.00 0.00 O ATOM 196 CB TRP A 14 21.172 23.490 28.149 1.00 0.00 C ATOM 197 CG TRP A 14 21.302 24.920 28.546 1.00 0.00 C ATOM 198 CD1 TRP A 14 20.344 25.634 29.151 1.00 0.00 C ATOM 199 CD2 TRP A 14 22.441 25.812 28.386 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.814 26.917 29.380 1.00 0.00 N ATOM 201 CE2 TRP A 14 22.107 27.072 28.923 1.00 0.00 C ATOM 202 CE3 TRP A 14 23.714 25.644 27.830 1.00 0.00 C ATOM 203 CZ2 TRP A 14 23.015 28.135 28.909 1.00 0.00 C ATOM 204 CZ3 TRP A 14 24.627 26.690 27.806 1.00 0.00 C ATOM 205 CH2 TRP A 14 24.287 27.944 28.349 1.00 0.00 C ATOM 0 H TRP A 14 21.685 21.409 27.041 1.00 0.00 H new ATOM 0 HA TRP A 14 20.031 23.797 26.291 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.330 23.037 28.672 1.00 0.00 H new ATOM 0 HB3 TRP A 14 22.065 22.941 28.447 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.363 25.269 29.417 1.00 0.00 H new ATOM 0 HE1 TRP A 14 20.272 27.655 29.830 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.991 24.687 27.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 22.740 29.093 29.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 25.603 26.541 27.369 1.00 0.00 H new ATOM 0 HH2 TRP A 14 25.001 28.754 28.334 1.00 0.00 H new ATOM 216 N CYS A 15 23.175 23.484 25.601 1.00 0.00 N ATOM 217 CA CYS A 15 24.246 24.278 24.930 1.00 0.00 C ATOM 218 C CYS A 15 23.980 24.356 23.427 1.00 0.00 C ATOM 219 O CYS A 15 24.795 23.969 22.609 1.00 0.00 O ATOM 220 CB CYS A 15 25.571 23.563 25.232 1.00 0.00 C ATOM 221 SG CYS A 15 25.996 23.781 26.982 1.00 0.00 S ATOM 0 H CYS A 15 23.376 22.499 25.771 1.00 0.00 H new ATOM 0 HA CYS A 15 24.277 25.304 25.296 1.00 0.00 H new ATOM 0 HB2 CYS A 15 25.485 22.502 24.998 1.00 0.00 H new ATOM 0 HB3 CYS A 15 26.364 23.965 24.602 1.00 0.00 H new ATOM 226 N ARG A 16 22.832 24.882 23.069 1.00 0.00 N ATOM 227 CA ARG A 16 22.468 25.034 21.625 1.00 0.00 C ATOM 228 C ARG A 16 21.829 26.417 21.400 1.00 0.00 C ATOM 229 O ARG A 16 22.191 27.144 20.496 1.00 0.00 O ATOM 230 CB ARG A 16 21.444 23.926 21.321 1.00 0.00 C ATOM 231 CG ARG A 16 21.812 22.608 22.033 1.00 0.00 C ATOM 232 CD ARG A 16 21.998 21.486 20.999 1.00 0.00 C ATOM 233 NE ARG A 16 20.732 21.475 20.197 1.00 0.00 N ATOM 234 CZ ARG A 16 20.792 21.411 18.888 1.00 0.00 C ATOM 235 NH1 ARG A 16 21.073 20.273 18.305 1.00 0.00 N ATOM 236 NH2 ARG A 16 20.566 22.485 18.169 1.00 0.00 N ATOM 0 H ARG A 16 22.125 25.216 23.724 1.00 0.00 H new ATOM 0 HA ARG A 16 23.341 24.954 20.977 1.00 0.00 H new ATOM 0 HB2 ARG A 16 20.452 24.248 21.639 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.395 23.759 20.245 1.00 0.00 H new ATOM 0 HG2 ARG A 16 22.729 22.739 22.608 1.00 0.00 H new ATOM 0 HG3 ARG A 16 21.028 22.336 22.740 1.00 0.00 H new ATOM 0 HD2 ARG A 16 22.864 21.675 20.365 1.00 0.00 H new ATOM 0 HD3 ARG A 16 22.163 20.525 21.486 1.00 0.00 H new ATOM 0 HE ARG A 16 19.828 21.517 20.667 1.00 0.00 H new ATOM 0 HH11 ARG A 16 21.244 19.440 18.868 1.00 0.00 H new ATOM 0 HH12 ARG A 16 21.121 20.219 17.288 1.00 0.00 H new ATOM 0 HH21 ARG A 16 20.344 23.368 18.628 1.00 0.00 H new ATOM 0 HH22 ARG A 16 20.612 22.436 17.151 1.00 0.00 H new ATOM 250 N ASP A 17 20.875 26.783 22.227 1.00 0.00 N ATOM 251 CA ASP A 17 20.194 28.112 22.085 1.00 0.00 C ATOM 252 C ASP A 17 20.825 29.161 23.028 1.00 0.00 C ATOM 253 O ASP A 17 20.206 30.158 23.350 1.00 0.00 O ATOM 254 CB ASP A 17 18.743 27.847 22.515 1.00 0.00 C ATOM 255 CG ASP A 17 18.045 26.926 21.506 1.00 0.00 C ATOM 256 OD1 ASP A 17 17.782 27.373 20.404 1.00 0.00 O ATOM 257 OD2 ASP A 17 17.791 25.784 21.854 1.00 0.00 O ATOM 0 H ASP A 17 20.537 26.212 23.001 1.00 0.00 H new ATOM 0 HA ASP A 17 20.279 28.503 21.071 1.00 0.00 H new ATOM 0 HB2 ASP A 17 18.728 27.390 23.505 1.00 0.00 H new ATOM 0 HB3 ASP A 17 18.202 28.790 22.591 1.00 0.00 H new ATOM 262 N HIS A 18 22.036 28.945 23.480 1.00 0.00 N ATOM 263 CA HIS A 18 22.679 29.926 24.418 1.00 0.00 C ATOM 264 C HIS A 18 24.177 30.007 24.141 1.00 0.00 C ATOM 265 O HIS A 18 24.733 31.076 23.963 1.00 0.00 O ATOM 266 CB HIS A 18 22.454 29.402 25.863 1.00 0.00 C ATOM 267 CG HIS A 18 21.224 28.524 25.979 1.00 0.00 C ATOM 268 ND1 HIS A 18 21.050 27.375 25.241 1.00 0.00 N ATOM 269 CD2 HIS A 18 20.117 28.608 26.781 1.00 0.00 C ATOM 270 CE1 HIS A 18 19.881 26.826 25.607 1.00 0.00 C ATOM 271 NE2 HIS A 18 19.269 27.539 26.539 1.00 0.00 N ATOM 0 H HIS A 18 22.608 28.135 23.242 1.00 0.00 H new ATOM 0 HA HIS A 18 22.246 30.918 24.287 1.00 0.00 H new ATOM 0 HB2 HIS A 18 23.330 28.837 26.181 1.00 0.00 H new ATOM 0 HB3 HIS A 18 22.357 30.249 26.542 1.00 0.00 H new ATOM 0 HD2 HIS A 18 19.932 29.394 27.498 1.00 0.00 H new ATOM 0 HE1 HIS A 18 19.487 25.911 25.190 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.371 27.345 26.982 1.00 0.00 H new ATOM 279 N SER A 19 24.834 28.883 24.107 1.00 0.00 N ATOM 280 CA SER A 19 26.298 28.881 23.848 1.00 0.00 C ATOM 281 C SER A 19 26.564 28.829 22.338 1.00 0.00 C ATOM 282 O SER A 19 26.356 27.812 21.704 1.00 0.00 O ATOM 283 CB SER A 19 26.833 27.611 24.530 1.00 0.00 C ATOM 284 OG SER A 19 25.816 26.609 24.557 1.00 0.00 O ATOM 0 H SER A 19 24.418 27.962 24.248 1.00 0.00 H new ATOM 0 HA SER A 19 26.783 29.779 24.231 1.00 0.00 H new ATOM 0 HB2 SER A 19 27.707 27.240 23.994 1.00 0.00 H new ATOM 0 HB3 SER A 19 27.156 27.841 25.545 1.00 0.00 H new ATOM 0 HG SER A 19 25.451 26.489 23.656 1.00 0.00 H new ATOM 290 N ARG A 20 27.020 29.913 21.753 1.00 0.00 N ATOM 291 CA ARG A 20 27.294 29.913 20.283 1.00 0.00 C ATOM 292 C ARG A 20 28.579 29.124 19.973 1.00 0.00 C ATOM 293 O ARG A 20 29.528 29.647 19.418 1.00 0.00 O ATOM 294 CB ARG A 20 27.451 31.390 19.904 1.00 0.00 C ATOM 295 CG ARG A 20 26.897 31.619 18.493 1.00 0.00 C ATOM 296 CD ARG A 20 26.374 33.056 18.360 1.00 0.00 C ATOM 297 NE ARG A 20 27.387 33.772 17.529 1.00 0.00 N ATOM 298 CZ ARG A 20 27.004 34.450 16.480 1.00 0.00 C ATOM 299 NH1 ARG A 20 26.339 35.566 16.633 1.00 0.00 N ATOM 300 NH2 ARG A 20 27.293 34.012 15.285 1.00 0.00 N ATOM 0 H ARG A 20 27.213 30.794 22.230 1.00 0.00 H new ATOM 0 HA ARG A 20 26.495 29.435 19.716 1.00 0.00 H new ATOM 0 HB2 ARG A 20 26.921 32.018 20.620 1.00 0.00 H new ATOM 0 HB3 ARG A 20 28.502 31.677 19.944 1.00 0.00 H new ATOM 0 HG2 ARG A 20 27.677 31.437 17.754 1.00 0.00 H new ATOM 0 HG3 ARG A 20 26.094 30.911 18.290 1.00 0.00 H new ATOM 0 HD2 ARG A 20 25.393 33.075 17.886 1.00 0.00 H new ATOM 0 HD3 ARG A 20 26.264 33.526 19.337 1.00 0.00 H new ATOM 0 HE ARG A 20 28.375 33.732 17.780 1.00 0.00 H new ATOM 0 HH11 ARG A 20 26.121 35.905 17.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.039 36.097 15.815 1.00 0.00 H new ATOM 0 HH21 ARG A 20 27.816 33.143 15.173 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.996 34.538 14.463 1.00 0.00 H new ATOM 314 N CYS A 21 28.600 27.865 20.317 1.00 0.00 N ATOM 315 CA CYS A 21 29.796 27.018 20.032 1.00 0.00 C ATOM 316 C CYS A 21 29.363 25.557 19.822 1.00 0.00 C ATOM 317 O CYS A 21 29.993 24.634 20.305 1.00 0.00 O ATOM 318 CB CYS A 21 30.722 27.178 21.250 1.00 0.00 C ATOM 319 SG CYS A 21 29.869 26.705 22.779 1.00 0.00 S ATOM 0 H CYS A 21 27.834 27.382 20.787 1.00 0.00 H new ATOM 0 HA CYS A 21 30.314 27.318 19.121 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.611 26.561 21.119 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.059 28.212 21.322 1.00 0.00 H new ATOM 324 N CYS A 22 28.291 25.353 19.093 1.00 0.00 N ATOM 325 CA CYS A 22 27.798 23.964 18.821 1.00 0.00 C ATOM 326 C CYS A 22 27.663 23.762 17.304 1.00 0.00 C ATOM 327 O CYS A 22 28.541 23.139 16.728 1.00 0.00 O ATOM 328 CB CYS A 22 26.426 23.874 19.528 1.00 0.00 C ATOM 329 SG CYS A 22 25.837 22.155 19.560 1.00 0.00 S ATOM 330 OXT CYS A 22 26.704 24.260 16.733 1.00 0.00 O ATOM 0 H CYS A 22 27.732 26.095 18.672 1.00 0.00 H new ATOM 0 HA CYS A 22 28.475 23.192 19.186 1.00 0.00 H new ATOM 0 HB2 CYS A 22 26.509 24.255 20.546 1.00 0.00 H new ATOM 0 HB3 CYS A 22 25.702 24.503 19.010 1.00 0.00 H new TER 335 CYS A 22