USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 130 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 5 ASN : amide:sc= -0.0644 K(o=-0.064,f=-3.3!) USER MOD Single : A 11 SER OG : rot 180:sc= 0.904 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.368 F(o=-2.5!,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.138 3.596 5.440 1.00 0.00 N ATOM 28 CA GLY A 2 1.845 4.208 4.350 1.00 0.00 C ATOM 29 C GLY A 2 1.241 3.939 2.994 1.00 0.00 C ATOM 30 O GLY A 2 1.780 4.349 1.985 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.880 5.285 4.513 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.875 3.852 4.354 1.00 0.00 H new ATOM 34 N CYS A 3 0.101 3.293 2.975 1.00 0.00 N ATOM 35 CA CYS A 3 -0.626 3.020 1.739 1.00 0.00 C ATOM 36 C CYS A 3 -1.482 4.212 1.374 1.00 0.00 C ATOM 37 O CYS A 3 -2.462 4.108 0.643 1.00 0.00 O ATOM 38 CB CYS A 3 -1.472 1.793 1.901 1.00 0.00 C ATOM 39 SG CYS A 3 -0.505 0.357 2.395 1.00 0.00 S ATOM 0 H CYS A 3 -0.358 2.937 3.813 1.00 0.00 H new ATOM 0 HA CYS A 3 0.087 2.843 0.934 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.244 1.982 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.982 1.579 0.962 1.00 0.00 H new ATOM 44 N CYS A 4 -1.131 5.306 1.946 1.00 0.00 N ATOM 45 CA CYS A 4 -1.655 6.597 1.627 1.00 0.00 C ATOM 46 C CYS A 4 -0.447 7.463 1.287 1.00 0.00 C ATOM 47 O CYS A 4 -0.426 8.163 0.281 1.00 0.00 O ATOM 48 CB CYS A 4 -2.467 7.150 2.806 1.00 0.00 C ATOM 49 SG CYS A 4 -3.816 6.024 3.374 1.00 0.00 S ATOM 0 H CYS A 4 -0.434 5.333 2.690 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.346 6.569 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.793 7.344 3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.902 8.107 2.518 1.00 0.00 H new ATOM 54 N ASN A 5 0.575 7.324 2.119 1.00 0.00 N ATOM 55 CA ASN A 5 1.889 7.918 1.955 1.00 0.00 C ATOM 56 C ASN A 5 2.687 7.498 3.173 1.00 0.00 C ATOM 57 O ASN A 5 2.200 7.646 4.295 1.00 0.00 O ATOM 58 CB ASN A 5 1.814 9.448 1.906 1.00 0.00 C ATOM 59 CG ASN A 5 3.120 10.111 1.439 1.00 0.00 C ATOM 60 OD1 ASN A 5 4.221 9.583 1.615 1.00 0.00 O ATOM 61 ND2 ASN A 5 3.014 11.267 0.839 1.00 0.00 N ATOM 0 H ASN A 5 0.504 6.765 2.969 1.00 0.00 H new ATOM 0 HA ASN A 5 2.341 7.588 1.020 1.00 0.00 H new ATOM 0 HB2 ASN A 5 1.006 9.743 1.236 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.559 9.823 2.897 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.850 11.748 0.507 1.00 0.00 H new ATOM 0 HD22 ASN A 5 2.095 11.688 0.702 1.00 0.00 H new ATOM 68 N GLY A 6 3.840 6.915 2.966 1.00 0.00 N ATOM 69 CA GLY A 6 4.680 6.523 4.085 1.00 0.00 C ATOM 70 C GLY A 6 5.205 5.105 3.972 1.00 0.00 C ATOM 71 O GLY A 6 5.967 4.642 4.819 1.00 0.00 O ATOM 0 H GLY A 6 4.222 6.700 2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.523 7.211 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.111 6.620 5.009 1.00 0.00 H new ATOM 75 N ARG A 7 4.799 4.407 2.942 1.00 0.00 N ATOM 76 CA ARG A 7 5.260 3.052 2.726 1.00 0.00 C ATOM 77 C ARG A 7 6.429 3.143 1.733 1.00 0.00 C ATOM 78 O ARG A 7 6.755 4.246 1.278 1.00 0.00 O ATOM 79 CB ARG A 7 4.113 2.206 2.126 1.00 0.00 C ATOM 80 CG ARG A 7 4.256 0.674 2.177 1.00 0.00 C ATOM 81 CD ARG A 7 4.149 0.110 3.594 1.00 0.00 C ATOM 82 NE ARG A 7 5.244 0.534 4.444 1.00 0.00 N ATOM 83 CZ ARG A 7 5.310 0.366 5.768 1.00 0.00 C ATOM 84 NH1 ARG A 7 4.315 -0.221 6.436 1.00 0.00 N ATOM 85 NH2 ARG A 7 6.380 0.779 6.414 1.00 0.00 N ATOM 0 H ARG A 7 4.149 4.752 2.236 1.00 0.00 H new ATOM 0 HA ARG A 7 5.575 2.581 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.192 2.475 2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.991 2.498 1.083 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.485 0.222 1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.218 0.390 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.205 0.427 4.038 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.130 -0.979 3.548 1.00 0.00 H new ATOM 0 HE ARG A 7 6.031 1.000 3.993 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.489 -0.549 5.936 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.381 -0.342 7.447 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.145 1.221 5.904 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.444 0.657 7.425 1.00 0.00 H new ATOM 99 N GLY A 8 7.055 2.037 1.395 1.00 0.00 N ATOM 100 CA GLY A 8 8.117 2.058 0.406 1.00 0.00 C ATOM 101 C GLY A 8 7.554 2.142 -0.998 1.00 0.00 C ATOM 102 O GLY A 8 8.277 2.373 -1.969 1.00 0.00 O ATOM 0 H GLY A 8 6.851 1.117 1.785 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.772 2.909 0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 8 8.727 1.160 0.503 1.00 0.00 H new ATOM 106 N GLY A 9 6.263 1.942 -1.094 1.00 0.00 N ATOM 107 CA GLY A 9 5.573 2.040 -2.332 1.00 0.00 C ATOM 108 C GLY A 9 4.128 1.680 -2.158 1.00 0.00 C ATOM 109 O GLY A 9 3.793 0.870 -1.283 1.00 0.00 O ATOM 0 H GLY A 9 5.667 1.705 -0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.657 3.054 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.033 1.377 -3.065 1.00 0.00 H new ATOM 113 N CYS A 10 3.269 2.254 -2.968 1.00 0.00 N ATOM 114 CA CYS A 10 1.839 1.980 -2.902 1.00 0.00 C ATOM 115 C CYS A 10 1.510 0.606 -3.422 1.00 0.00 C ATOM 116 O CYS A 10 0.453 0.052 -3.114 1.00 0.00 O ATOM 117 CB CYS A 10 1.028 3.004 -3.670 1.00 0.00 C ATOM 118 SG CYS A 10 0.967 4.663 -2.956 1.00 0.00 S ATOM 0 H CYS A 10 3.533 2.923 -3.691 1.00 0.00 H new ATOM 0 HA CYS A 10 1.572 2.037 -1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.435 3.079 -4.678 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.007 2.633 -3.765 1.00 0.00 H new ATOM 123 N SER A 11 2.386 0.056 -4.201 1.00 0.00 N ATOM 124 CA SER A 11 2.165 -1.242 -4.732 1.00 0.00 C ATOM 125 C SER A 11 3.073 -2.248 -4.025 1.00 0.00 C ATOM 126 O SER A 11 3.251 -3.366 -4.491 1.00 0.00 O ATOM 127 CB SER A 11 2.354 -1.251 -6.265 1.00 0.00 C ATOM 128 OG SER A 11 1.958 -2.501 -6.832 1.00 0.00 O ATOM 0 H SER A 11 3.264 0.492 -4.482 1.00 0.00 H new ATOM 0 HA SER A 11 1.132 -1.538 -4.547 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.769 -0.446 -6.710 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.399 -1.056 -6.505 1.00 0.00 H new ATOM 0 HG SER A 11 2.088 -2.475 -7.803 1.00 0.00 H new ATOM 134 N SER A 12 3.631 -1.856 -2.879 1.00 0.00 N ATOM 135 CA SER A 12 4.399 -2.785 -2.086 1.00 0.00 C ATOM 136 C SER A 12 3.415 -3.789 -1.504 1.00 0.00 C ATOM 137 O SER A 12 2.242 -3.473 -1.359 1.00 0.00 O ATOM 138 CB SER A 12 5.149 -2.067 -0.964 1.00 0.00 C ATOM 139 OG SER A 12 6.033 -2.947 -0.281 1.00 0.00 O ATOM 0 H SER A 12 3.561 -0.914 -2.493 1.00 0.00 H new ATOM 0 HA SER A 12 5.149 -3.279 -2.704 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.714 -1.232 -1.379 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.433 -1.648 -0.257 1.00 0.00 H new ATOM 0 HG SER A 12 6.498 -2.457 0.429 1.00 0.00 H new ATOM 145 N ARG A 13 3.892 -4.944 -1.137 1.00 0.00 N ATOM 146 CA ARG A 13 3.047 -6.067 -0.685 1.00 0.00 C ATOM 147 C ARG A 13 2.143 -5.693 0.483 1.00 0.00 C ATOM 148 O ARG A 13 0.974 -6.084 0.516 1.00 0.00 O ATOM 149 CB ARG A 13 3.911 -7.272 -0.359 1.00 0.00 C ATOM 150 CG ARG A 13 3.141 -8.505 0.060 1.00 0.00 C ATOM 151 CD ARG A 13 4.071 -9.681 0.203 1.00 0.00 C ATOM 152 NE ARG A 13 4.751 -9.971 -1.061 1.00 0.00 N ATOM 153 CZ ARG A 13 5.659 -10.919 -1.254 1.00 0.00 C ATOM 154 NH1 ARG A 13 6.037 -11.712 -0.247 1.00 0.00 N ATOM 155 NH2 ARG A 13 6.181 -11.073 -2.461 1.00 0.00 N ATOM 0 H ARG A 13 4.889 -5.158 -1.135 1.00 0.00 H new ATOM 0 HA ARG A 13 2.380 -6.326 -1.507 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.515 -7.517 -1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.601 -7.002 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.631 -8.319 1.005 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.371 -8.729 -0.679 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.809 -9.473 0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.508 -10.557 0.526 1.00 0.00 H new ATOM 0 HE ARG A 13 4.505 -9.393 -1.864 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.627 -11.591 0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.736 -12.438 -0.404 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.884 -10.467 -3.226 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.880 -11.797 -2.626 1.00 0.00 H new ATOM 169 N TRP A 14 2.674 -4.908 1.390 1.00 0.00 N ATOM 170 CA TRP A 14 1.932 -4.398 2.546 1.00 0.00 C ATOM 171 C TRP A 14 0.718 -3.621 2.050 1.00 0.00 C ATOM 172 O TRP A 14 -0.373 -3.796 2.521 1.00 0.00 O ATOM 173 CB TRP A 14 2.874 -3.491 3.350 1.00 0.00 C ATOM 174 CG TRP A 14 2.521 -3.268 4.784 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.961 -3.995 5.840 1.00 0.00 C ATOM 176 CD2 TRP A 14 1.702 -2.242 5.326 1.00 0.00 C ATOM 177 NE1 TRP A 14 2.441 -3.502 7.006 1.00 0.00 N ATOM 178 CE2 TRP A 14 1.665 -2.425 6.721 1.00 0.00 C ATOM 179 CE3 TRP A 14 0.990 -1.201 4.776 1.00 0.00 C ATOM 180 CZ2 TRP A 14 0.939 -1.594 7.557 1.00 0.00 C ATOM 181 CZ3 TRP A 14 0.273 -0.378 5.601 1.00 0.00 C ATOM 182 CH2 TRP A 14 0.248 -0.577 6.980 1.00 0.00 C ATOM 0 H TRP A 14 3.644 -4.595 1.356 1.00 0.00 H new ATOM 0 HA TRP A 14 1.583 -5.210 3.183 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.876 -3.917 3.308 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.919 -2.521 2.855 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.627 -4.842 5.771 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.609 -3.882 7.938 1.00 0.00 H new ATOM 0 HE3 TRP A 14 0.997 -1.036 3.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.923 -1.748 8.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.285 0.443 5.175 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -0.331 0.090 7.601 1.00 0.00 H new ATOM 193 N CYS A 15 0.922 -2.853 1.028 1.00 0.00 N ATOM 194 CA CYS A 15 -0.092 -2.034 0.453 1.00 0.00 C ATOM 195 C CYS A 15 -0.930 -2.762 -0.570 1.00 0.00 C ATOM 196 O CYS A 15 -1.998 -2.316 -0.909 1.00 0.00 O ATOM 197 CB CYS A 15 0.539 -0.833 -0.139 1.00 0.00 C ATOM 198 SG CYS A 15 1.063 0.363 1.106 1.00 0.00 S ATOM 0 H CYS A 15 1.824 -2.777 0.559 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.779 -1.744 1.248 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.402 -1.136 -0.732 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.165 -0.356 -0.821 1.00 0.00 H new ATOM 203 N ARG A 16 -0.431 -3.861 -1.083 1.00 0.00 N ATOM 204 CA ARG A 16 -1.225 -4.706 -1.971 1.00 0.00 C ATOM 205 C ARG A 16 -2.382 -5.272 -1.173 1.00 0.00 C ATOM 206 O ARG A 16 -3.488 -5.478 -1.688 1.00 0.00 O ATOM 207 CB ARG A 16 -0.389 -5.860 -2.551 1.00 0.00 C ATOM 208 CG ARG A 16 0.778 -5.439 -3.434 1.00 0.00 C ATOM 209 CD ARG A 16 0.334 -4.648 -4.654 1.00 0.00 C ATOM 210 NE ARG A 16 -0.583 -5.398 -5.508 1.00 0.00 N ATOM 211 CZ ARG A 16 -0.925 -5.053 -6.752 1.00 0.00 C ATOM 212 NH1 ARG A 16 -0.299 -4.045 -7.377 1.00 0.00 N ATOM 213 NH2 ARG A 16 -1.865 -5.750 -7.388 1.00 0.00 N ATOM 0 H ARG A 16 0.516 -4.198 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.582 -4.105 -2.807 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.001 -6.457 -1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.047 -6.507 -3.131 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.473 -4.837 -2.849 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.321 -6.326 -3.759 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.150 -3.727 -4.329 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.211 -4.360 -5.234 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.993 -6.250 -5.125 1.00 0.00 H new ATOM 0 HH11 ARG A 16 0.445 -3.534 -6.902 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.567 -3.789 -8.327 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.316 -6.539 -6.925 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.134 -5.495 -8.338 1.00 0.00 H new ATOM 227 N ASP A 17 -2.114 -5.511 0.094 1.00 0.00 N ATOM 228 CA ASP A 17 -3.125 -6.018 1.001 1.00 0.00 C ATOM 229 C ASP A 17 -3.855 -4.867 1.714 1.00 0.00 C ATOM 230 O ASP A 17 -5.076 -4.748 1.648 1.00 0.00 O ATOM 231 CB ASP A 17 -2.478 -6.918 2.061 1.00 0.00 C ATOM 232 CG ASP A 17 -3.502 -7.706 2.864 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.149 -7.153 3.767 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.669 -8.919 2.600 1.00 0.00 O ATOM 0 H ASP A 17 -1.200 -5.362 0.522 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.843 -6.588 0.411 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.792 -7.611 1.574 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.884 -6.305 2.739 1.00 0.00 H new ATOM 239 N HIS A 18 -3.087 -3.987 2.327 1.00 0.00 N ATOM 240 CA HIS A 18 -3.607 -2.948 3.231 1.00 0.00 C ATOM 241 C HIS A 18 -3.834 -1.610 2.499 1.00 0.00 C ATOM 242 O HIS A 18 -3.765 -0.533 3.110 1.00 0.00 O ATOM 243 CB HIS A 18 -2.621 -2.729 4.421 1.00 0.00 C ATOM 244 CG HIS A 18 -2.174 -3.985 5.161 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.018 -4.237 5.813 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -2.914 -5.139 5.280 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.048 -5.523 6.343 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.209 -6.020 5.997 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.073 -3.963 2.218 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.570 -3.295 3.606 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.735 -2.220 4.043 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.093 -2.058 5.138 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.240 -3.583 5.903 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -3.897 -5.305 4.865 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.275 -6.010 6.919 1.00 0.00 H new ATOM 256 N ALA A 19 -4.114 -1.683 1.204 1.00 0.00 N ATOM 257 CA ALA A 19 -4.407 -0.490 0.388 1.00 0.00 C ATOM 258 C ALA A 19 -5.602 0.278 0.938 1.00 0.00 C ATOM 259 O ALA A 19 -6.746 -0.183 0.851 1.00 0.00 O ATOM 260 CB ALA A 19 -4.667 -0.866 -1.060 1.00 0.00 C ATOM 0 H ALA A 19 -4.147 -2.560 0.684 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.527 0.152 0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.880 0.034 -1.637 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.787 -1.361 -1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.521 -1.541 -1.113 1.00 0.00 H new ATOM 266 N ARG A 20 -5.336 1.432 1.517 1.00 0.00 N ATOM 267 CA ARG A 20 -6.385 2.234 2.097 1.00 0.00 C ATOM 268 C ARG A 20 -6.703 3.433 1.199 1.00 0.00 C ATOM 269 O ARG A 20 -7.828 3.590 0.748 1.00 0.00 O ATOM 270 CB ARG A 20 -5.984 2.706 3.508 1.00 0.00 C ATOM 271 CG ARG A 20 -7.118 3.319 4.354 1.00 0.00 C ATOM 272 CD ARG A 20 -8.149 2.269 4.809 1.00 0.00 C ATOM 273 NE ARG A 20 -8.899 1.685 3.689 1.00 0.00 N ATOM 274 CZ ARG A 20 -9.295 0.407 3.594 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.097 -0.434 4.599 1.00 0.00 N ATOM 276 NH2 ARG A 20 -9.908 -0.009 2.493 1.00 0.00 N ATOM 0 H ARG A 20 -4.401 1.832 1.596 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.282 1.621 2.181 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -5.568 1.857 4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.187 3.444 3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.690 3.807 5.230 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.623 4.091 3.774 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.636 1.474 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.848 2.731 5.507 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.140 2.306 2.916 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -8.641 -0.111 5.452 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.401 -1.404 4.519 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.075 0.642 1.726 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.212 -0.980 2.414 1.00 0.00 H new ATOM 290 N CYS A 21 -5.715 4.258 0.926 1.00 0.00 N ATOM 291 CA CYS A 21 -5.947 5.448 0.115 1.00 0.00 C ATOM 292 C CYS A 21 -5.357 5.255 -1.274 1.00 0.00 C ATOM 293 O CYS A 21 -6.051 5.323 -2.279 1.00 0.00 O ATOM 294 CB CYS A 21 -5.286 6.661 0.771 1.00 0.00 C ATOM 295 SG CYS A 21 -5.537 6.778 2.573 1.00 0.00 S ATOM 0 H CYS A 21 -4.754 4.135 1.245 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.022 5.612 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.216 6.630 0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.673 7.567 0.304 1.00 0.00 H new ATOM 300 N CYS A 22 -4.083 4.970 -1.302 1.00 0.00 N ATOM 301 CA CYS A 22 -3.333 4.828 -2.515 1.00 0.00 C ATOM 302 C CYS A 22 -3.337 3.351 -2.950 1.00 0.00 C ATOM 303 O CYS A 22 -4.215 2.918 -3.709 1.00 0.00 O ATOM 304 CB CYS A 22 -1.903 5.375 -2.269 1.00 0.00 C ATOM 305 SG CYS A 22 -0.780 5.387 -3.696 1.00 0.00 S ATOM 0 H CYS A 22 -3.526 4.827 -0.459 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.779 5.400 -3.329 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.988 6.395 -1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.443 4.782 -1.478 1.00 0.00 H new