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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -131:sc= 0.64 USER MOD Single : A 18 HIS : no HD1:sc= -6.88! C(o=-6.9!,f=-9.6!) USER MOD Single : A 19 SER OG : rot 48:sc= -1.15 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 26.377 31.517 28.683 1.00 0.00 N HETATM 2 CA PCA A 1 26.559 30.338 27.746 1.00 0.00 C HETATM 3 CB PCA A 1 27.679 30.771 26.786 1.00 0.00 C HETATM 4 CG PCA A 1 27.899 32.243 27.042 1.00 0.00 C HETATM 5 CD PCA A 1 26.948 32.574 28.171 1.00 0.00 C HETATM 6 OE PCA A 1 26.491 33.695 28.277 1.00 0.00 O HETATM 7 C PCA A 1 26.965 29.081 28.528 1.00 0.00 C HETATM 8 O PCA A 1 27.079 29.105 29.738 1.00 0.00 O HETATM 0 H2 PCA A 1 26.103 32.357 28.135 1.00 0.00 H new HETATM 0 HA PCA A 1 25.640 30.085 27.217 1.00 0.00 H new HETATM 0 HB2 PCA A 1 28.591 30.202 26.968 1.00 0.00 H new HETATM 0 HB3 PCA A 1 27.395 30.593 25.749 1.00 0.00 H new HETATM 0 HG2 PCA A 1 28.933 32.448 27.320 1.00 0.00 H new HETATM 0 HG3 PCA A 1 27.684 32.837 26.154 1.00 0.00 H new ATOM 16 N ARG A 2 27.176 27.983 27.842 1.00 0.00 N ATOM 17 CA ARG A 2 27.567 26.715 28.538 1.00 0.00 C ATOM 18 C ARG A 2 28.249 25.761 27.541 1.00 0.00 C ATOM 19 O ARG A 2 29.442 25.536 27.608 1.00 0.00 O ATOM 20 CB ARG A 2 26.239 26.149 29.066 1.00 0.00 C ATOM 21 CG ARG A 2 26.346 24.646 29.360 1.00 0.00 C ATOM 22 CD ARG A 2 25.101 24.191 30.134 1.00 0.00 C ATOM 23 NE ARG A 2 25.541 24.100 31.559 1.00 0.00 N ATOM 24 CZ ARG A 2 25.301 25.082 32.384 1.00 0.00 C ATOM 25 NH1 ARG A 2 24.071 25.384 32.692 1.00 0.00 N ATOM 26 NH2 ARG A 2 26.293 25.755 32.899 1.00 0.00 N ATOM 0 H ARG A 2 27.094 27.910 26.828 1.00 0.00 H new ATOM 0 HA ARG A 2 28.283 26.864 29.346 1.00 0.00 H new ATOM 0 HB2 ARG A 2 25.952 26.679 29.974 1.00 0.00 H new ATOM 0 HB3 ARG A 2 25.451 26.322 28.333 1.00 0.00 H new ATOM 0 HG2 ARG A 2 26.434 24.087 28.428 1.00 0.00 H new ATOM 0 HG3 ARG A 2 27.245 24.440 29.941 1.00 0.00 H new ATOM 0 HD2 ARG A 2 24.283 24.902 30.019 1.00 0.00 H new ATOM 0 HD3 ARG A 2 24.740 23.229 29.770 1.00 0.00 H new ATOM 0 HE ARG A 2 26.030 23.268 31.888 1.00 0.00 H new ATOM 0 HH11 ARG A 2 23.299 24.853 32.288 1.00 0.00 H new ATOM 0 HH12 ARG A 2 23.880 26.151 33.337 1.00 0.00 H new ATOM 0 HH21 ARG A 2 27.254 25.513 32.656 1.00 0.00 H new ATOM 0 HH22 ARG A 2 26.108 26.523 33.544 1.00 0.00 H new ATOM 40 N CYS A 3 27.509 25.203 26.610 1.00 0.00 N ATOM 41 CA CYS A 3 28.135 24.266 25.614 1.00 0.00 C ATOM 42 C CYS A 3 28.874 25.050 24.518 1.00 0.00 C ATOM 43 O CYS A 3 28.650 24.838 23.344 1.00 0.00 O ATOM 44 CB CYS A 3 26.981 23.460 24.991 1.00 0.00 C ATOM 45 SG CYS A 3 25.822 22.906 26.267 1.00 0.00 S ATOM 0 H CYS A 3 26.507 25.353 26.495 1.00 0.00 H new ATOM 0 HA CYS A 3 28.864 23.617 26.099 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.457 24.074 24.259 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.380 22.598 24.457 1.00 0.00 H new ATOM 50 N CYS A 4 29.758 25.946 24.881 1.00 0.00 N ATOM 51 CA CYS A 4 30.507 26.725 23.839 1.00 0.00 C ATOM 52 C CYS A 4 31.905 27.113 24.337 1.00 0.00 C ATOM 53 O CYS A 4 32.483 28.081 23.888 1.00 0.00 O ATOM 54 CB CYS A 4 29.675 27.980 23.586 1.00 0.00 C ATOM 55 SG CYS A 4 28.206 27.556 22.606 1.00 0.00 S ATOM 0 H CYS A 4 29.995 26.173 25.847 1.00 0.00 H new ATOM 0 HA CYS A 4 30.648 26.135 22.933 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.375 28.426 24.534 1.00 0.00 H new ATOM 0 HB3 CYS A 4 30.273 28.724 23.059 1.00 0.00 H new ATOM 60 N ASN A 5 32.451 26.364 25.258 1.00 0.00 N ATOM 61 CA ASN A 5 33.816 26.682 25.783 1.00 0.00 C ATOM 62 C ASN A 5 34.782 25.534 25.466 1.00 0.00 C ATOM 63 O ASN A 5 35.734 25.287 26.187 1.00 0.00 O ATOM 64 CB ASN A 5 33.640 26.837 27.299 1.00 0.00 C ATOM 65 CG ASN A 5 34.002 28.263 27.715 1.00 0.00 C ATOM 66 OD1 ASN A 5 33.335 29.204 27.340 1.00 0.00 O ATOM 67 ND2 ASN A 5 35.033 28.464 28.482 1.00 0.00 N ATOM 0 H ASN A 5 32.011 25.542 25.672 1.00 0.00 H new ATOM 0 HA ASN A 5 34.232 27.583 25.332 1.00 0.00 H new ATOM 0 HB2 ASN A 5 32.610 26.616 27.580 1.00 0.00 H new ATOM 0 HB3 ASN A 5 34.274 26.122 27.824 1.00 0.00 H new ATOM 0 HD21 ASN A 5 35.279 29.412 28.767 1.00 0.00 H new ATOM 0 HD22 ASN A 5 35.595 27.674 28.798 1.00 0.00 H new ATOM 74 N GLY A 6 34.543 24.840 24.388 1.00 0.00 N ATOM 75 CA GLY A 6 35.430 23.708 23.997 1.00 0.00 C ATOM 76 C GLY A 6 35.039 23.236 22.597 1.00 0.00 C ATOM 77 O GLY A 6 34.391 23.949 21.856 1.00 0.00 O ATOM 0 H GLY A 6 33.762 25.011 23.754 1.00 0.00 H new ATOM 0 HA2 GLY A 6 36.473 24.024 24.011 1.00 0.00 H new ATOM 0 HA3 GLY A 6 35.335 22.890 24.711 1.00 0.00 H new ATOM 81 N ARG A 7 35.413 22.037 22.233 1.00 0.00 N ATOM 82 CA ARG A 7 35.052 21.519 20.872 1.00 0.00 C ATOM 83 C ARG A 7 33.777 20.654 20.917 1.00 0.00 C ATOM 84 O ARG A 7 33.484 19.928 19.983 1.00 0.00 O ATOM 85 CB ARG A 7 36.264 20.696 20.407 1.00 0.00 C ATOM 86 CG ARG A 7 36.510 19.516 21.354 1.00 0.00 C ATOM 87 CD ARG A 7 37.779 18.772 20.921 1.00 0.00 C ATOM 88 NE ARG A 7 37.370 17.954 19.741 1.00 0.00 N ATOM 89 CZ ARG A 7 38.091 17.967 18.652 1.00 0.00 C ATOM 90 NH1 ARG A 7 39.298 17.469 18.668 1.00 0.00 N ATOM 91 NH2 ARG A 7 37.600 18.480 17.556 1.00 0.00 N ATOM 0 H ARG A 7 35.951 21.394 22.814 1.00 0.00 H new ATOM 0 HA ARG A 7 34.833 22.335 20.184 1.00 0.00 H new ATOM 0 HB2 ARG A 7 36.094 20.328 19.395 1.00 0.00 H new ATOM 0 HB3 ARG A 7 37.149 21.331 20.371 1.00 0.00 H new ATOM 0 HG2 ARG A 7 36.616 19.873 22.378 1.00 0.00 H new ATOM 0 HG3 ARG A 7 35.656 18.839 21.339 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.575 19.470 20.660 1.00 0.00 H new ATOM 0 HD3 ARG A 7 38.159 18.141 21.725 1.00 0.00 H new ATOM 0 HE ARG A 7 36.526 17.384 19.785 1.00 0.00 H new ATOM 0 HH11 ARG A 7 39.674 17.072 19.529 1.00 0.00 H new ATOM 0 HH12 ARG A 7 39.864 17.477 17.820 1.00 0.00 H new ATOM 0 HH21 ARG A 7 36.657 18.868 17.553 1.00 0.00 H new ATOM 0 HH22 ARG A 7 38.160 18.492 16.703 1.00 0.00 H new ATOM 105 N ARG A 8 33.009 20.730 21.979 1.00 0.00 N ATOM 106 CA ARG A 8 31.756 19.918 22.057 1.00 0.00 C ATOM 107 C ARG A 8 30.606 20.671 21.366 1.00 0.00 C ATOM 108 O ARG A 8 30.263 20.398 20.233 1.00 0.00 O ATOM 109 CB ARG A 8 31.477 19.739 23.557 1.00 0.00 C ATOM 110 CG ARG A 8 32.467 18.735 24.159 1.00 0.00 C ATOM 111 CD ARG A 8 32.197 18.590 25.663 1.00 0.00 C ATOM 112 NE ARG A 8 32.814 17.291 26.058 1.00 0.00 N ATOM 113 CZ ARG A 8 32.946 16.986 27.323 1.00 0.00 C ATOM 114 NH1 ARG A 8 33.983 17.409 28.001 1.00 0.00 N ATOM 115 NH2 ARG A 8 32.027 16.272 27.905 1.00 0.00 N ATOM 0 H ARG A 8 33.196 21.318 22.791 1.00 0.00 H new ATOM 0 HA ARG A 8 31.852 18.954 21.557 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.563 20.698 24.068 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.456 19.389 23.706 1.00 0.00 H new ATOM 0 HG2 ARG A 8 32.366 17.768 23.666 1.00 0.00 H new ATOM 0 HG3 ARG A 8 33.490 19.073 23.993 1.00 0.00 H new ATOM 0 HD2 ARG A 8 32.635 19.418 26.221 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.127 18.595 25.871 1.00 0.00 H new ATOM 0 HE ARG A 8 33.133 16.640 25.341 1.00 0.00 H new ATOM 0 HH11 ARG A 8 34.694 17.980 27.543 1.00 0.00 H new ATOM 0 HH12 ARG A 8 34.080 17.168 28.987 1.00 0.00 H new ATOM 0 HH21 ARG A 8 31.215 15.956 27.375 1.00 0.00 H new ATOM 0 HH22 ARG A 8 32.119 16.028 28.891 1.00 0.00 H new ATOM 129 N GLY A 9 30.007 21.622 22.038 1.00 0.00 N ATOM 130 CA GLY A 9 28.891 22.397 21.421 1.00 0.00 C ATOM 131 C GLY A 9 27.567 21.678 21.660 1.00 0.00 C ATOM 132 O GLY A 9 26.700 22.161 22.363 1.00 0.00 O ATOM 0 H GLY A 9 30.245 21.895 22.992 1.00 0.00 H new ATOM 0 HA2 GLY A 9 28.853 23.399 21.848 1.00 0.00 H new ATOM 0 HA3 GLY A 9 29.064 22.512 20.351 1.00 0.00 H new ATOM 136 N CYS A 10 27.415 20.521 21.087 1.00 0.00 N ATOM 137 CA CYS A 10 26.157 19.739 21.265 1.00 0.00 C ATOM 138 C CYS A 10 26.420 18.601 22.242 1.00 0.00 C ATOM 139 O CYS A 10 26.622 17.463 21.870 1.00 0.00 O ATOM 140 CB CYS A 10 25.815 19.198 19.875 1.00 0.00 C ATOM 141 SG CYS A 10 25.613 20.577 18.717 1.00 0.00 S ATOM 0 H CYS A 10 28.116 20.075 20.495 1.00 0.00 H new ATOM 0 HA CYS A 10 25.337 20.336 21.664 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.605 18.532 19.529 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.899 18.609 19.918 1.00 0.00 H new ATOM 146 N SER A 11 26.439 18.923 23.497 1.00 0.00 N ATOM 147 CA SER A 11 26.716 17.895 24.548 1.00 0.00 C ATOM 148 C SER A 11 25.418 17.165 24.944 1.00 0.00 C ATOM 149 O SER A 11 25.442 16.002 25.305 1.00 0.00 O ATOM 150 CB SER A 11 27.267 18.705 25.732 1.00 0.00 C ATOM 151 OG SER A 11 28.420 19.442 25.314 1.00 0.00 O ATOM 0 H SER A 11 26.273 19.865 23.853 1.00 0.00 H new ATOM 0 HA SER A 11 27.411 17.126 24.211 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.503 19.387 26.106 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.528 18.037 26.553 1.00 0.00 H new ATOM 0 HG SER A 11 28.769 19.959 26.070 1.00 0.00 H new ATOM 157 N SER A 12 24.288 17.820 24.869 1.00 0.00 N ATOM 158 CA SER A 12 23.010 17.130 25.231 1.00 0.00 C ATOM 159 C SER A 12 21.840 17.730 24.433 1.00 0.00 C ATOM 160 O SER A 12 22.003 18.137 23.297 1.00 0.00 O ATOM 161 CB SER A 12 22.853 17.412 26.729 1.00 0.00 C ATOM 162 OG SER A 12 21.674 16.790 27.213 1.00 0.00 O ATOM 0 H SER A 12 24.193 18.792 24.576 1.00 0.00 H new ATOM 0 HA SER A 12 23.020 16.063 25.007 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.721 17.039 27.272 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.806 18.487 26.903 1.00 0.00 H new ATOM 0 HG SER A 12 21.154 17.436 27.735 1.00 0.00 H new ATOM 168 N ARG A 13 20.680 17.820 25.031 1.00 0.00 N ATOM 169 CA ARG A 13 19.506 18.424 24.337 1.00 0.00 C ATOM 170 C ARG A 13 19.374 19.895 24.750 1.00 0.00 C ATOM 171 O ARG A 13 18.589 20.633 24.194 1.00 0.00 O ATOM 172 CB ARG A 13 18.287 17.619 24.810 1.00 0.00 C ATOM 173 CG ARG A 13 18.355 16.191 24.251 1.00 0.00 C ATOM 174 CD ARG A 13 17.143 15.931 23.345 1.00 0.00 C ATOM 175 NE ARG A 13 17.403 16.736 22.110 1.00 0.00 N ATOM 176 CZ ARG A 13 17.681 16.133 20.986 1.00 0.00 C ATOM 177 NH1 ARG A 13 16.707 15.697 20.237 1.00 0.00 N ATOM 178 NH2 ARG A 13 18.922 15.972 20.618 1.00 0.00 N ATOM 0 H ARG A 13 20.496 17.497 25.981 1.00 0.00 H new ATOM 0 HA ARG A 13 19.603 18.393 23.252 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.259 17.591 25.899 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.369 18.105 24.480 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.278 16.054 23.688 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.371 15.471 25.069 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.045 14.871 23.112 1.00 0.00 H new ATOM 0 HD3 ARG A 13 16.216 16.238 23.828 1.00 0.00 H new ATOM 0 HE ARG A 13 17.363 17.755 22.147 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.739 15.828 20.531 1.00 0.00 H new ATOM 0 HH12 ARG A 13 16.913 15.224 19.357 1.00 0.00 H new ATOM 0 HH21 ARG A 13 19.678 16.318 21.209 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.136 15.500 19.739 1.00 0.00 H new ATOM 192 N TRP A 14 20.144 20.313 25.728 1.00 0.00 N ATOM 193 CA TRP A 14 20.099 21.726 26.200 1.00 0.00 C ATOM 194 C TRP A 14 20.983 22.619 25.334 1.00 0.00 C ATOM 195 O TRP A 14 20.795 23.797 25.272 1.00 0.00 O ATOM 196 CB TRP A 14 20.662 21.671 27.618 1.00 0.00 C ATOM 197 CG TRP A 14 20.771 23.057 28.167 1.00 0.00 C ATOM 198 CD1 TRP A 14 19.896 23.607 29.011 1.00 0.00 C ATOM 199 CD2 TRP A 14 21.774 24.078 27.902 1.00 0.00 C ATOM 200 NE1 TRP A 14 20.301 24.895 29.312 1.00 0.00 N ATOM 201 CE2 TRP A 14 21.458 25.231 28.652 1.00 0.00 C ATOM 202 CE3 TRP A 14 22.921 24.107 27.106 1.00 0.00 C ATOM 203 CZ2 TRP A 14 22.250 26.380 28.606 1.00 0.00 C ATOM 204 CZ3 TRP A 14 23.717 25.250 27.050 1.00 0.00 C ATOM 205 CH2 TRP A 14 23.389 26.387 27.803 1.00 0.00 C ATOM 0 H TRP A 14 20.811 19.721 26.224 1.00 0.00 H new ATOM 0 HA TRP A 14 19.091 22.137 26.154 1.00 0.00 H new ATOM 0 HB2 TRP A 14 20.015 21.067 28.254 1.00 0.00 H new ATOM 0 HB3 TRP A 14 21.641 21.193 27.613 1.00 0.00 H new ATOM 0 HD1 TRP A 14 19.011 23.123 29.398 1.00 0.00 H new ATOM 0 HE1 TRP A 14 19.802 25.519 29.946 1.00 0.00 H new ATOM 0 HE3 TRP A 14 23.194 23.236 26.529 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 21.983 27.252 29.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 24.595 25.260 26.421 1.00 0.00 H new ATOM 0 HH2 TRP A 14 24.017 27.265 27.761 1.00 0.00 H new ATOM 216 N CYS A 15 21.968 22.097 24.681 1.00 0.00 N ATOM 217 CA CYS A 15 22.829 23.020 23.892 1.00 0.00 C ATOM 218 C CYS A 15 22.215 23.290 22.520 1.00 0.00 C ATOM 219 O CYS A 15 22.779 22.962 21.497 1.00 0.00 O ATOM 220 CB CYS A 15 24.192 22.325 23.757 1.00 0.00 C ATOM 221 SG CYS A 15 24.658 21.542 25.330 1.00 0.00 S ATOM 0 H CYS A 15 22.215 21.108 24.653 1.00 0.00 H new ATOM 0 HA CYS A 15 22.929 23.987 24.385 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.149 21.574 22.968 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.951 23.051 23.465 1.00 0.00 H new ATOM 226 N ARG A 16 21.065 23.914 22.503 1.00 0.00 N ATOM 227 CA ARG A 16 20.394 24.248 21.213 1.00 0.00 C ATOM 228 C ARG A 16 19.918 25.713 21.244 1.00 0.00 C ATOM 229 O ARG A 16 20.348 26.522 20.449 1.00 0.00 O ATOM 230 CB ARG A 16 19.192 23.293 21.099 1.00 0.00 C ATOM 231 CG ARG A 16 19.581 21.869 21.528 1.00 0.00 C ATOM 232 CD ARG A 16 18.500 20.880 21.062 1.00 0.00 C ATOM 233 NE ARG A 16 18.970 20.370 19.736 1.00 0.00 N ATOM 234 CZ ARG A 16 18.169 20.399 18.698 1.00 0.00 C ATOM 235 NH1 ARG A 16 17.553 21.507 18.380 1.00 0.00 N ATOM 236 NH2 ARG A 16 17.995 19.324 17.982 1.00 0.00 N ATOM 0 H ARG A 16 20.558 24.209 23.337 1.00 0.00 H new ATOM 0 HA ARG A 16 21.066 24.136 20.362 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.375 23.655 21.723 1.00 0.00 H new ATOM 0 HB3 ARG A 16 18.828 23.281 20.072 1.00 0.00 H new ATOM 0 HG2 ARG A 16 20.546 21.599 21.098 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.690 21.821 22.611 1.00 0.00 H new ATOM 0 HD2 ARG A 16 18.380 20.065 21.776 1.00 0.00 H new ATOM 0 HD3 ARG A 16 17.531 21.371 20.973 1.00 0.00 H new ATOM 0 HE ARG A 16 19.915 19.999 19.639 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.695 22.348 18.939 1.00 0.00 H new ATOM 0 HH12 ARG A 16 16.930 21.530 17.573 1.00 0.00 H new ATOM 0 HH21 ARG A 16 18.481 18.462 18.229 1.00 0.00 H new ATOM 0 HH22 ARG A 16 17.372 19.344 17.174 1.00 0.00 H new ATOM 250 N ASP A 17 19.036 26.054 22.160 1.00 0.00 N ATOM 251 CA ASP A 17 18.523 27.468 22.240 1.00 0.00 C ATOM 252 C ASP A 17 19.323 28.312 23.241 1.00 0.00 C ATOM 253 O ASP A 17 18.877 29.362 23.667 1.00 0.00 O ATOM 254 CB ASP A 17 17.078 27.339 22.737 1.00 0.00 C ATOM 255 CG ASP A 17 16.116 27.380 21.558 1.00 0.00 C ATOM 256 OD1 ASP A 17 16.011 26.386 20.869 1.00 0.00 O ATOM 257 OD2 ASP A 17 15.495 28.407 21.364 1.00 0.00 O ATOM 0 H ASP A 17 18.649 25.416 22.855 1.00 0.00 H new ATOM 0 HA ASP A 17 18.607 27.963 21.273 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.955 26.405 23.285 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.850 28.148 23.431 1.00 0.00 H new ATOM 262 N HIS A 18 20.485 27.871 23.623 1.00 0.00 N ATOM 263 CA HIS A 18 21.297 28.653 24.606 1.00 0.00 C ATOM 264 C HIS A 18 22.727 28.806 24.081 1.00 0.00 C ATOM 265 O HIS A 18 23.286 29.885 24.063 1.00 0.00 O ATOM 266 CB HIS A 18 21.318 27.849 25.935 1.00 0.00 C ATOM 267 CG HIS A 18 20.100 26.965 26.114 1.00 0.00 C ATOM 268 ND1 HIS A 18 19.781 25.952 25.235 1.00 0.00 N ATOM 269 CD2 HIS A 18 19.154 26.894 27.104 1.00 0.00 C ATOM 270 CE1 HIS A 18 18.693 25.327 25.706 1.00 0.00 C ATOM 271 NE2 HIS A 18 18.265 25.862 26.843 1.00 0.00 N ATOM 0 H HIS A 18 20.913 27.003 23.300 1.00 0.00 H new ATOM 0 HA HIS A 18 20.870 29.644 24.758 1.00 0.00 H new ATOM 0 HB2 HIS A 18 22.216 27.231 25.965 1.00 0.00 H new ATOM 0 HB3 HIS A 18 21.381 28.544 26.772 1.00 0.00 H new ATOM 0 HD2 HIS A 18 19.108 27.547 27.963 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.220 24.487 25.218 1.00 0.00 H new ATOM 0 HE2 HIS A 18 17.460 25.577 27.401 1.00 0.00 H new ATOM 279 N SER A 19 23.324 27.724 23.660 1.00 0.00 N ATOM 280 CA SER A 19 24.718 27.780 23.139 1.00 0.00 C ATOM 281 C SER A 19 24.703 27.923 21.617 1.00 0.00 C ATOM 282 O SER A 19 24.350 26.993 20.910 1.00 0.00 O ATOM 283 CB SER A 19 25.348 26.437 23.543 1.00 0.00 C ATOM 284 OG SER A 19 24.396 25.389 23.371 1.00 0.00 O ATOM 0 H SER A 19 22.901 26.796 23.655 1.00 0.00 H new ATOM 0 HA SER A 19 25.275 28.629 23.537 1.00 0.00 H new ATOM 0 HB2 SER A 19 26.232 26.242 22.936 1.00 0.00 H new ATOM 0 HB3 SER A 19 25.677 26.476 24.582 1.00 0.00 H new ATOM 0 HG SER A 19 23.975 25.471 22.490 1.00 0.00 H new ATOM 290 N ARG A 20 25.091 29.063 21.102 1.00 0.00 N ATOM 291 CA ARG A 20 25.112 29.249 19.614 1.00 0.00 C ATOM 292 C ARG A 20 26.273 28.447 19.003 1.00 0.00 C ATOM 293 O ARG A 20 27.088 28.969 18.264 1.00 0.00 O ATOM 294 CB ARG A 20 25.313 30.752 19.384 1.00 0.00 C ATOM 295 CG ARG A 20 23.989 31.387 18.945 1.00 0.00 C ATOM 296 CD ARG A 20 24.039 31.715 17.446 1.00 0.00 C ATOM 297 NE ARG A 20 23.942 33.201 17.368 1.00 0.00 N ATOM 298 CZ ARG A 20 25.012 33.923 17.207 1.00 0.00 C ATOM 299 NH1 ARG A 20 25.536 34.046 16.020 1.00 0.00 N ATOM 300 NH2 ARG A 20 25.559 34.509 18.233 1.00 0.00 N ATOM 0 H ARG A 20 25.394 29.872 21.644 1.00 0.00 H new ATOM 0 HA ARG A 20 24.193 28.897 19.145 1.00 0.00 H new ATOM 0 HB2 ARG A 20 25.669 31.226 20.299 1.00 0.00 H new ATOM 0 HB3 ARG A 20 26.076 30.915 18.623 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.163 30.706 19.150 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.803 32.295 19.519 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.964 31.356 16.995 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.218 31.238 16.911 1.00 0.00 H new ATOM 0 HE ARG A 20 23.031 33.654 17.441 1.00 0.00 H new ATOM 0 HH11 ARG A 20 25.107 33.577 15.222 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.375 34.611 15.889 1.00 0.00 H new ATOM 0 HH21 ARG A 20 25.148 34.401 19.161 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.398 35.076 18.109 1.00 0.00 H new ATOM 314 N CYS A 21 26.344 27.181 19.314 1.00 0.00 N ATOM 315 CA CYS A 21 27.425 26.310 18.772 1.00 0.00 C ATOM 316 C CYS A 21 26.838 24.930 18.445 1.00 0.00 C ATOM 317 O CYS A 21 27.438 23.910 18.720 1.00 0.00 O ATOM 318 CB CYS A 21 28.468 26.184 19.898 1.00 0.00 C ATOM 319 SG CYS A 21 28.777 27.797 20.678 1.00 0.00 S ATOM 0 H CYS A 21 25.686 26.706 19.932 1.00 0.00 H new ATOM 0 HA CYS A 21 27.868 26.718 17.864 1.00 0.00 H new ATOM 0 HB2 CYS A 21 28.117 25.474 20.647 1.00 0.00 H new ATOM 0 HB3 CYS A 21 29.399 25.786 19.494 1.00 0.00 H new ATOM 324 N CYS A 22 25.659 24.897 17.874 1.00 0.00 N ATOM 325 CA CYS A 22 25.009 23.593 17.534 1.00 0.00 C ATOM 326 C CYS A 22 24.116 23.758 16.291 1.00 0.00 C ATOM 327 O CYS A 22 23.023 23.214 16.280 1.00 0.00 O ATOM 328 CB CYS A 22 24.163 23.240 18.767 1.00 0.00 C ATOM 329 SG CYS A 22 25.097 22.155 19.871 1.00 0.00 S ATOM 330 OXT CYS A 22 24.539 24.429 15.369 1.00 0.00 O ATOM 0 H CYS A 22 25.115 25.724 17.627 1.00 0.00 H new ATOM 0 HA CYS A 22 25.734 22.813 17.302 1.00 0.00 H new ATOM 0 HB2 CYS A 22 23.878 24.150 19.295 1.00 0.00 H new ATOM 0 HB3 CYS A 22 23.241 22.749 18.456 1.00 0.00 H new TER 335 CYS A 22