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=-0.00537 X(o=-0.0054,f=-0.044) USER MOD Single : A 11 SER OG : rot -36:sc= 0.114 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.105 F(o=-1.6,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 27 N GLY A 2 1.271 4.113 5.911 1.00 0.00 N ATOM 28 CA GLY A 2 1.571 5.042 4.863 1.00 0.00 C ATOM 29 C GLY A 2 1.222 4.610 3.460 1.00 0.00 C ATOM 30 O GLY A 2 1.986 4.801 2.565 1.00 0.00 O ATOM 0 HA2 GLY A 2 1.047 5.974 5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.638 5.262 4.897 1.00 0.00 H new ATOM 34 N CYS A 3 0.075 4.096 3.262 1.00 0.00 N ATOM 35 CA CYS A 3 -0.364 3.818 1.897 1.00 0.00 C ATOM 36 C CYS A 3 -1.103 5.044 1.394 1.00 0.00 C ATOM 37 O CYS A 3 -1.688 5.061 0.309 1.00 0.00 O ATOM 38 CB CYS A 3 -1.231 2.562 1.822 1.00 0.00 C ATOM 39 SG CYS A 3 -0.410 1.087 2.494 1.00 0.00 S ATOM 0 H CYS A 3 -0.591 3.851 3.995 1.00 0.00 H new ATOM 0 HA CYS A 3 0.499 3.616 1.263 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.158 2.735 2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.503 2.377 0.783 1.00 0.00 H new ATOM 44 N CYS A 4 -1.112 6.047 2.255 1.00 0.00 N ATOM 45 CA CYS A 4 -1.665 7.346 1.978 1.00 0.00 C ATOM 46 C CYS A 4 -0.608 8.424 2.272 1.00 0.00 C ATOM 47 O CYS A 4 -0.753 9.584 1.902 1.00 0.00 O ATOM 48 CB CYS A 4 -2.809 7.567 2.924 1.00 0.00 C ATOM 49 SG CYS A 4 -3.966 6.158 3.063 1.00 0.00 S ATOM 0 H CYS A 4 -0.720 5.969 3.194 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.983 7.402 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.408 7.789 3.913 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.366 8.447 2.601 1.00 0.00 H new ATOM 54 N ASN A 5 0.457 8.005 2.923 1.00 0.00 N ATOM 55 CA ASN A 5 1.469 8.937 3.467 1.00 0.00 C ATOM 56 C ASN A 5 2.933 8.525 3.189 1.00 0.00 C ATOM 57 O ASN A 5 3.815 9.387 3.121 1.00 0.00 O ATOM 58 CB ASN A 5 1.250 9.106 4.990 1.00 0.00 C ATOM 59 CG ASN A 5 2.257 10.039 5.676 1.00 0.00 C ATOM 60 OD1 ASN A 5 3.317 9.605 6.142 1.00 0.00 O ATOM 61 ND2 ASN A 5 1.941 11.306 5.746 1.00 0.00 N ATOM 0 H ASN A 5 0.661 7.021 3.098 1.00 0.00 H new ATOM 0 HA ASN A 5 1.323 9.882 2.943 1.00 0.00 H new ATOM 0 HB2 ASN A 5 0.244 9.490 5.160 1.00 0.00 H new ATOM 0 HB3 ASN A 5 1.301 8.125 5.463 1.00 0.00 H new ATOM 0 HD21 ASN A 5 2.576 11.966 6.194 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.059 11.634 5.352 1.00 0.00 H new ATOM 68 N GLY A 6 3.198 7.247 2.991 1.00 0.00 N ATOM 69 CA GLY A 6 4.569 6.820 2.843 1.00 0.00 C ATOM 70 C GLY A 6 4.832 5.394 3.317 1.00 0.00 C ATOM 71 O GLY A 6 4.881 5.105 4.513 1.00 0.00 O ATOM 0 H GLY A 6 2.499 6.506 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.852 6.901 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.213 7.501 3.400 1.00 0.00 H new ATOM 75 N ARG A 7 4.923 4.512 2.378 1.00 0.00 N ATOM 76 CA ARG A 7 5.304 3.138 2.574 1.00 0.00 C ATOM 77 C ARG A 7 6.317 2.832 1.500 1.00 0.00 C ATOM 78 O ARG A 7 6.803 3.768 0.838 1.00 0.00 O ATOM 79 CB ARG A 7 4.103 2.188 2.418 1.00 0.00 C ATOM 80 CG ARG A 7 3.317 1.829 3.688 1.00 0.00 C ATOM 81 CD ARG A 7 4.151 1.031 4.688 1.00 0.00 C ATOM 82 NE ARG A 7 5.179 1.860 5.306 1.00 0.00 N ATOM 83 CZ ARG A 7 6.192 1.411 6.065 1.00 0.00 C ATOM 84 NH1 ARG A 7 6.392 0.105 6.223 1.00 0.00 N ATOM 85 NH2 ARG A 7 7.015 2.275 6.643 1.00 0.00 N ATOM 0 H ARG A 7 4.725 4.733 1.402 1.00 0.00 H new ATOM 0 HA ARG A 7 5.699 2.996 3.580 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.409 2.637 1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.462 1.261 1.971 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.964 2.744 4.163 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.434 1.251 3.414 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.501 0.620 5.460 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.618 0.186 4.182 1.00 0.00 H new ATOM 0 HE ARG A 7 5.124 2.866 5.149 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.773 -0.565 5.766 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.164 -0.226 6.801 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.878 3.277 6.511 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.785 1.938 7.220 1.00 0.00 H new ATOM 99 N GLY A 8 6.625 1.579 1.286 1.00 0.00 N ATOM 100 CA GLY A 8 7.526 1.216 0.214 1.00 0.00 C ATOM 101 C GLY A 8 6.813 1.172 -1.130 1.00 0.00 C ATOM 102 O GLY A 8 6.818 0.149 -1.812 1.00 0.00 O ATOM 0 H GLY A 8 6.270 0.795 1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 8 8.345 1.934 0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.967 0.242 0.424 1.00 0.00 H new ATOM 106 N GLY A 9 6.190 2.276 -1.492 1.00 0.00 N ATOM 107 CA GLY A 9 5.460 2.373 -2.732 1.00 0.00 C ATOM 108 C GLY A 9 4.091 1.728 -2.659 1.00 0.00 C ATOM 109 O GLY A 9 3.759 1.041 -1.689 1.00 0.00 O ATOM 0 H GLY A 9 6.178 3.129 -0.932 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.348 3.423 -3.001 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.038 1.900 -3.526 1.00 0.00 H new ATOM 113 N CYS A 10 3.305 1.920 -3.689 1.00 0.00 N ATOM 114 CA CYS A 10 1.975 1.338 -3.758 1.00 0.00 C ATOM 115 C CYS A 10 2.078 -0.114 -4.198 1.00 0.00 C ATOM 116 O CYS A 10 1.145 -0.899 -4.039 1.00 0.00 O ATOM 117 CB CYS A 10 1.095 2.118 -4.734 1.00 0.00 C ATOM 118 SG CYS A 10 0.913 3.892 -4.335 1.00 0.00 S ATOM 0 H CYS A 10 3.561 2.480 -4.502 1.00 0.00 H new ATOM 0 HA CYS A 10 1.518 1.387 -2.770 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.514 2.025 -5.736 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.106 1.660 -4.758 1.00 0.00 H new ATOM 123 N SER A 11 3.230 -0.464 -4.744 1.00 0.00 N ATOM 124 CA SER A 11 3.506 -1.802 -5.197 1.00 0.00 C ATOM 125 C SER A 11 3.969 -2.669 -4.010 1.00 0.00 C ATOM 126 O SER A 11 4.193 -3.878 -4.155 1.00 0.00 O ATOM 127 CB SER A 11 4.556 -1.767 -6.341 1.00 0.00 C ATOM 128 OG SER A 11 4.722 -3.037 -6.968 1.00 0.00 O ATOM 0 H SER A 11 4.004 0.186 -4.883 1.00 0.00 H new ATOM 0 HA SER A 11 2.599 -2.252 -5.600 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.251 -1.034 -7.088 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.514 -1.435 -5.941 1.00 0.00 H new ATOM 0 HG SER A 11 4.647 -3.746 -6.296 1.00 0.00 H new ATOM 134 N SER A 12 4.092 -2.048 -2.831 1.00 0.00 N ATOM 135 CA SER A 12 4.422 -2.768 -1.633 1.00 0.00 C ATOM 136 C SER A 12 3.311 -3.728 -1.328 1.00 0.00 C ATOM 137 O SER A 12 2.134 -3.428 -1.547 1.00 0.00 O ATOM 138 CB SER A 12 4.610 -1.826 -0.456 1.00 0.00 C ATOM 139 OG SER A 12 4.873 -2.528 0.744 1.00 0.00 O ATOM 0 H SER A 12 3.964 -1.045 -2.699 1.00 0.00 H new ATOM 0 HA SER A 12 5.359 -3.301 -1.792 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.433 -1.143 -0.665 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.715 -1.217 -0.332 1.00 0.00 H new ATOM 0 HG SER A 12 4.990 -1.889 1.478 1.00 0.00 H new ATOM 145 N ARG A 13 3.675 -4.829 -0.758 1.00 0.00 N ATOM 146 CA ARG A 13 2.750 -5.920 -0.495 1.00 0.00 C ATOM 147 C ARG A 13 1.750 -5.506 0.560 1.00 0.00 C ATOM 148 O ARG A 13 0.625 -6.014 0.607 1.00 0.00 O ATOM 149 CB ARG A 13 3.502 -7.171 -0.050 1.00 0.00 C ATOM 150 CG ARG A 13 4.534 -7.653 -1.050 1.00 0.00 C ATOM 151 CD ARG A 13 5.273 -8.866 -0.530 1.00 0.00 C ATOM 152 NE ARG A 13 6.333 -9.300 -1.446 1.00 0.00 N ATOM 153 CZ ARG A 13 7.230 -10.252 -1.176 1.00 0.00 C ATOM 154 NH1 ARG A 13 7.201 -10.887 -0.004 1.00 0.00 N ATOM 155 NH2 ARG A 13 8.149 -10.568 -2.079 1.00 0.00 N ATOM 0 H ARG A 13 4.630 -5.014 -0.452 1.00 0.00 H new ATOM 0 HA ARG A 13 2.217 -6.153 -1.417 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.997 -6.967 0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.783 -7.971 0.130 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.044 -7.898 -1.992 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.244 -6.853 -1.258 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.707 -8.636 0.443 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.567 -9.683 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 13 6.389 -8.841 -2.355 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.492 -10.646 0.689 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.887 -11.614 0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.169 -10.084 -2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.835 -11.295 -1.875 1.00 0.00 H new ATOM 169 N TRP A 14 2.153 -4.551 1.377 1.00 0.00 N ATOM 170 CA TRP A 14 1.309 -4.036 2.428 1.00 0.00 C ATOM 171 C TRP A 14 0.189 -3.251 1.792 1.00 0.00 C ATOM 172 O TRP A 14 -0.976 -3.559 1.963 1.00 0.00 O ATOM 173 CB TRP A 14 2.118 -3.120 3.369 1.00 0.00 C ATOM 174 CG TRP A 14 1.554 -3.025 4.755 1.00 0.00 C ATOM 175 CD1 TRP A 14 2.089 -3.589 5.856 1.00 0.00 C ATOM 176 CD2 TRP A 14 0.356 -2.357 5.196 1.00 0.00 C ATOM 177 NE1 TRP A 14 1.302 -3.350 6.947 1.00 0.00 N ATOM 178 CE2 TRP A 14 0.238 -2.598 6.575 1.00 0.00 C ATOM 179 CE3 TRP A 14 -0.624 -1.593 4.567 1.00 0.00 C ATOM 180 CZ2 TRP A 14 -0.817 -2.112 7.332 1.00 0.00 C ATOM 181 CZ3 TRP A 14 -1.671 -1.106 5.321 1.00 0.00 C ATOM 182 CH2 TRP A 14 -1.760 -1.372 6.691 1.00 0.00 C ATOM 0 H TRP A 14 3.073 -4.114 1.328 1.00 0.00 H new ATOM 0 HA TRP A 14 0.909 -4.862 3.017 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.142 -3.489 3.428 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.164 -2.121 2.936 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.011 -4.151 5.873 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.486 -3.685 7.893 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.565 -1.386 3.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.887 -2.314 8.391 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -2.435 -0.509 4.845 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -2.596 -0.981 7.252 1.00 0.00 H new ATOM 193 N CYS A 15 0.562 -2.287 1.013 1.00 0.00 N ATOM 194 CA CYS A 15 -0.351 -1.398 0.374 1.00 0.00 C ATOM 195 C CYS A 15 -1.131 -2.056 -0.741 1.00 0.00 C ATOM 196 O CYS A 15 -2.144 -1.541 -1.169 1.00 0.00 O ATOM 197 CB CYS A 15 0.403 -0.218 -0.127 1.00 0.00 C ATOM 198 SG CYS A 15 1.140 0.768 1.209 1.00 0.00 S ATOM 0 H CYS A 15 1.540 -2.092 0.798 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.093 -1.086 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.191 -0.556 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.266 0.413 -0.711 1.00 0.00 H new ATOM 203 N ARG A 16 -0.638 -3.155 -1.242 1.00 0.00 N ATOM 204 CA ARG A 16 -1.393 -3.919 -2.208 1.00 0.00 C ATOM 205 C ARG A 16 -2.518 -4.671 -1.524 1.00 0.00 C ATOM 206 O ARG A 16 -3.643 -4.702 -2.019 1.00 0.00 O ATOM 207 CB ARG A 16 -0.519 -4.897 -3.001 1.00 0.00 C ATOM 208 CG ARG A 16 0.437 -4.238 -3.980 1.00 0.00 C ATOM 209 CD ARG A 16 1.200 -5.270 -4.795 1.00 0.00 C ATOM 210 NE ARG A 16 0.295 -6.135 -5.566 1.00 0.00 N ATOM 211 CZ ARG A 16 0.666 -7.004 -6.512 1.00 0.00 C ATOM 212 NH1 ARG A 16 1.918 -7.024 -6.962 1.00 0.00 N ATOM 213 NH2 ARG A 16 -0.229 -7.834 -7.032 1.00 0.00 N ATOM 0 H ARG A 16 0.275 -3.543 -1.003 1.00 0.00 H new ATOM 0 HA ARG A 16 -1.807 -3.204 -2.919 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.058 -5.499 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.167 -5.580 -3.550 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.121 -3.584 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.142 -3.610 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.884 -4.763 -5.475 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.808 -5.882 -4.129 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.702 -6.066 -5.362 1.00 0.00 H new ATOM 0 HH11 ARG A 16 2.606 -6.372 -6.585 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.190 -7.691 -7.684 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.196 -7.808 -6.710 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.050 -8.498 -7.754 1.00 0.00 H new ATOM 227 N ASP A 17 -2.236 -5.243 -0.371 1.00 0.00 N ATOM 228 CA ASP A 17 -3.229 -6.071 0.304 1.00 0.00 C ATOM 229 C ASP A 17 -4.129 -5.234 1.183 1.00 0.00 C ATOM 230 O ASP A 17 -5.342 -5.215 1.012 1.00 0.00 O ATOM 231 CB ASP A 17 -2.555 -7.117 1.191 1.00 0.00 C ATOM 232 CG ASP A 17 -3.540 -8.175 1.681 1.00 0.00 C ATOM 233 OD1 ASP A 17 -4.366 -7.901 2.575 1.00 0.00 O ATOM 234 OD2 ASP A 17 -3.500 -9.313 1.173 1.00 0.00 O ATOM 0 H ASP A 17 -1.344 -5.156 0.116 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.815 -6.558 -0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.752 -7.600 0.635 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.097 -6.624 2.048 1.00 0.00 H new ATOM 239 N HIS A 18 -3.522 -4.467 2.045 1.00 0.00 N ATOM 240 CA HIS A 18 -4.233 -3.745 3.086 1.00 0.00 C ATOM 241 C HIS A 18 -4.349 -2.284 2.672 1.00 0.00 C ATOM 242 O HIS A 18 -4.278 -1.381 3.516 1.00 0.00 O ATOM 243 CB HIS A 18 -3.447 -3.811 4.426 1.00 0.00 C ATOM 244 CG HIS A 18 -2.710 -5.099 4.742 1.00 0.00 C ATOM 245 ND1 HIS A 18 -1.409 -5.285 5.073 1.00 0.00 N flip ATOM 246 CD2 HIS A 18 -3.269 -6.348 4.735 1.00 0.00 C flip ATOM 247 CE1 HIS A 18 -1.164 -6.637 5.276 1.00 0.00 C flip ATOM 248 NE2 HIS A 18 -2.323 -7.237 5.059 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.513 -4.318 2.053 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.217 -4.195 3.222 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.721 -2.998 4.431 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.148 -3.617 5.237 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.714 -4.543 5.160 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.299 -6.577 4.507 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.228 -7.099 5.552 1.00 0.00 H new ATOM 256 N ALA A 19 -4.540 -2.071 1.377 1.00 0.00 N ATOM 257 CA ALA A 19 -4.625 -0.741 0.765 1.00 0.00 C ATOM 258 C ALA A 19 -5.572 0.193 1.499 1.00 0.00 C ATOM 259 O ALA A 19 -6.787 0.017 1.482 1.00 0.00 O ATOM 260 CB ALA A 19 -5.048 -0.840 -0.686 1.00 0.00 C ATOM 0 H ALA A 19 -4.643 -2.830 0.704 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.623 -0.317 0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.104 0.159 -1.118 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.319 -1.433 -1.238 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.026 -1.317 -0.748 1.00 0.00 H new ATOM 266 N ARG A 20 -4.994 1.154 2.174 1.00 0.00 N ATOM 267 CA ARG A 20 -5.757 2.166 2.851 1.00 0.00 C ATOM 268 C ARG A 20 -6.137 3.253 1.846 1.00 0.00 C ATOM 269 O ARG A 20 -7.218 3.818 1.908 1.00 0.00 O ATOM 270 CB ARG A 20 -4.942 2.733 4.023 1.00 0.00 C ATOM 271 CG ARG A 20 -5.661 3.777 4.870 1.00 0.00 C ATOM 272 CD ARG A 20 -6.966 3.258 5.464 1.00 0.00 C ATOM 273 NE ARG A 20 -6.780 2.083 6.330 1.00 0.00 N ATOM 274 CZ ARG A 20 -7.771 1.472 6.997 1.00 0.00 C ATOM 275 NH1 ARG A 20 -9.005 1.944 6.929 1.00 0.00 N ATOM 276 NH2 ARG A 20 -7.523 0.392 7.727 1.00 0.00 N ATOM 0 H ARG A 20 -3.983 1.255 2.268 1.00 0.00 H new ATOM 0 HA ARG A 20 -6.673 1.742 3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.643 1.908 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.028 3.176 3.628 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.003 4.100 5.677 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.869 4.654 4.258 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -7.438 4.054 6.039 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.649 3.001 4.655 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.836 1.709 6.430 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.204 2.773 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.758 1.479 7.436 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.574 0.021 7.784 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.281 -0.068 8.232 1.00 0.00 H new ATOM 290 N CYS A 21 -5.239 3.510 0.909 1.00 0.00 N ATOM 291 CA CYS A 21 -5.476 4.476 -0.153 1.00 0.00 C ATOM 292 C CYS A 21 -4.854 3.947 -1.447 1.00 0.00 C ATOM 293 O CYS A 21 -5.558 3.437 -2.324 1.00 0.00 O ATOM 294 CB CYS A 21 -4.891 5.866 0.193 1.00 0.00 C ATOM 295 SG CYS A 21 -5.467 6.577 1.772 1.00 0.00 S ATOM 0 H CYS A 21 -4.327 3.056 0.862 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.552 4.602 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.804 5.789 0.222 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.140 6.558 -0.611 1.00 0.00 H new ATOM 300 N CYS A 22 -3.538 3.998 -1.533 1.00 0.00 N ATOM 301 CA CYS A 22 -2.831 3.529 -2.704 1.00 0.00 C ATOM 302 C CYS A 22 -2.115 2.222 -2.357 1.00 0.00 C ATOM 303 O CYS A 22 -1.035 2.230 -1.765 1.00 0.00 O ATOM 304 CB CYS A 22 -1.828 4.609 -3.174 1.00 0.00 C ATOM 305 SG CYS A 22 -1.027 4.290 -4.792 1.00 0.00 S ATOM 0 H CYS A 22 -2.934 4.364 -0.797 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.529 3.342 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.349 5.565 -3.228 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.050 4.712 -2.417 1.00 0.00 H new