USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H3 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Single : A 4 THR OG1 : rot 138:sc= -3.32! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.158 K(o=-0.16,f=-2.1!) USER MOD Single : A 12 THR OG1 : rot -72:sc= 0.263 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -60:sc= -0.94 USER MOD Single : A 24 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.660 -0.693 0.297 1.00 54.50 N ATOM 2 CA CYS A 1 2.340 -0.351 -0.947 1.00 33.35 C ATOM 3 C CYS A 1 2.110 -1.426 -2.005 1.00 31.41 C ATOM 4 O CYS A 1 2.049 -1.135 -3.198 1.00 44.45 O ATOM 5 CB CYS A 1 3.839 -0.175 -0.700 1.00 44.03 C ATOM 6 SG CYS A 1 4.390 1.561 -0.680 1.00 44.32 S ATOM 0 HA CYS A 1 1.926 0.589 -1.313 1.00 33.35 H new ATOM 0 HB2 CYS A 1 4.096 -0.638 0.253 1.00 44.03 H new ATOM 0 HB3 CYS A 1 4.389 -0.711 -1.473 1.00 44.03 H new ATOM 11 N GLY A 2 1.982 -2.672 -1.557 1.00 62.04 N ATOM 12 CA GLY A 2 1.760 -3.772 -2.478 1.00 4.21 C ATOM 13 C GLY A 2 2.731 -4.915 -2.260 1.00 23.32 C ATOM 14 O GLY A 2 2.455 -6.053 -2.638 1.00 54.12 O ATOM 0 H GLY A 2 2.028 -2.939 -0.574 1.00 62.04 H new ATOM 0 HA2 GLY A 2 0.740 -4.139 -2.362 1.00 4.21 H new ATOM 0 HA3 GLY A 2 1.854 -3.409 -3.502 1.00 4.21 H new ATOM 18 N GLU A 3 3.873 -4.612 -1.649 1.00 73.23 N ATOM 19 CA GLU A 3 4.889 -5.624 -1.384 1.00 74.24 C ATOM 20 C GLU A 3 4.682 -6.256 -0.011 1.00 32.21 C ATOM 21 O GLU A 3 3.800 -5.849 0.747 1.00 65.21 O ATOM 22 CB GLU A 3 6.287 -5.009 -1.470 1.00 21.33 C ATOM 23 CG GLU A 3 6.570 -3.988 -0.381 1.00 43.21 C ATOM 24 CD GLU A 3 7.569 -2.933 -0.816 1.00 51.04 C ATOM 25 OE1 GLU A 3 8.254 -3.150 -1.837 1.00 44.53 O ATOM 26 OE2 GLU A 3 7.664 -1.890 -0.135 1.00 63.45 O ATOM 0 H GLU A 3 4.117 -3.675 -1.329 1.00 73.23 H new ATOM 0 HA GLU A 3 4.796 -6.403 -2.141 1.00 74.24 H new ATOM 0 HB2 GLU A 3 7.029 -5.805 -1.412 1.00 21.33 H new ATOM 0 HB3 GLU A 3 6.406 -4.533 -2.443 1.00 21.33 H new ATOM 0 HG2 GLU A 3 5.638 -3.503 -0.092 1.00 43.21 H new ATOM 0 HG3 GLU A 3 6.950 -4.501 0.503 1.00 43.21 H new ATOM 33 N THR A 4 5.501 -7.255 0.304 1.00 74.33 N ATOM 34 CA THR A 4 5.407 -7.945 1.584 1.00 65.50 C ATOM 35 C THR A 4 6.599 -7.614 2.475 1.00 13.44 C ATOM 36 O THR A 4 7.641 -7.166 1.996 1.00 73.14 O ATOM 37 CB THR A 4 5.332 -9.472 1.395 1.00 71.31 C ATOM 38 OG1 THR A 4 5.495 -10.131 2.656 1.00 54.20 O ATOM 39 CG2 THR A 4 6.402 -9.951 0.425 1.00 32.12 C ATOM 0 H THR A 4 6.237 -7.604 -0.310 1.00 74.33 H new ATOM 0 HA THR A 4 4.491 -7.600 2.063 1.00 65.50 H new ATOM 0 HB THR A 4 4.353 -9.716 0.982 1.00 71.31 H new ATOM 0 HG1 THR A 4 4.856 -10.871 2.724 1.00 54.20 H new ATOM 0 HG21 THR A 4 6.329 -11.032 0.308 1.00 32.12 H new ATOM 0 HG22 THR A 4 6.257 -9.470 -0.543 1.00 32.12 H new ATOM 0 HG23 THR A 4 7.387 -9.694 0.814 1.00 32.12 H new ATOM 47 N CYS A 5 6.439 -7.836 3.776 1.00 72.13 N ATOM 48 CA CYS A 5 7.501 -7.561 4.735 1.00 22.04 C ATOM 49 C CYS A 5 7.787 -8.788 5.596 1.00 4.14 C ATOM 50 O CYS A 5 8.097 -8.669 6.782 1.00 32.41 O ATOM 51 CB CYS A 5 7.119 -6.377 5.626 1.00 73.30 C ATOM 52 SG CYS A 5 8.526 -5.619 6.499 1.00 11.34 S ATOM 0 H CYS A 5 5.583 -8.206 4.190 1.00 72.13 H new ATOM 0 HA CYS A 5 8.404 -7.311 4.178 1.00 22.04 H new ATOM 0 HB2 CYS A 5 6.633 -5.617 5.014 1.00 73.30 H new ATOM 0 HB3 CYS A 5 6.386 -6.711 6.361 1.00 73.30 H new ATOM 57 N VAL A 6 7.682 -9.967 4.991 1.00 41.40 N ATOM 58 CA VAL A 6 7.931 -11.216 5.701 1.00 53.32 C ATOM 59 C VAL A 6 9.219 -11.140 6.512 1.00 44.23 C ATOM 60 O VAL A 6 9.221 -11.380 7.718 1.00 22.13 O ATOM 61 CB VAL A 6 8.019 -12.406 4.728 1.00 73.42 C ATOM 62 CG1 VAL A 6 8.238 -13.704 5.490 1.00 34.22 C ATOM 63 CG2 VAL A 6 6.765 -12.487 3.870 1.00 33.04 C ATOM 0 H VAL A 6 7.426 -10.083 4.010 1.00 41.40 H new ATOM 0 HA VAL A 6 7.089 -11.370 6.376 1.00 53.32 H new ATOM 0 HB VAL A 6 8.873 -12.251 4.069 1.00 73.42 H new ATOM 0 HG11 VAL A 6 8.298 -14.534 4.786 1.00 34.22 H new ATOM 0 HG12 VAL A 6 9.167 -13.641 6.056 1.00 34.22 H new ATOM 0 HG13 VAL A 6 7.406 -13.869 6.175 1.00 34.22 H new ATOM 0 HG21 VAL A 6 6.845 -13.334 3.188 1.00 33.04 H new ATOM 0 HG22 VAL A 6 5.893 -12.618 4.511 1.00 33.04 H new ATOM 0 HG23 VAL A 6 6.657 -11.567 3.295 1.00 33.04 H new ATOM 73 N GLY A 7 10.316 -10.803 5.840 1.00 63.03 N ATOM 74 CA GLY A 7 11.597 -10.701 6.514 1.00 43.11 C ATOM 75 C GLY A 7 11.604 -9.631 7.587 1.00 13.35 C ATOM 76 O GLY A 7 12.387 -9.696 8.534 1.00 13.11 O ATOM 0 H GLY A 7 10.340 -10.599 4.841 1.00 63.03 H new ATOM 0 HA2 GLY A 7 11.845 -11.663 6.963 1.00 43.11 H new ATOM 0 HA3 GLY A 7 12.373 -10.481 5.781 1.00 43.11 H new ATOM 80 N GLY A 8 10.729 -8.641 7.439 1.00 13.53 N ATOM 81 CA GLY A 8 10.655 -7.565 8.410 1.00 14.35 C ATOM 82 C GLY A 8 11.518 -6.379 8.029 1.00 3.20 C ATOM 83 O GLY A 8 11.959 -5.618 8.892 1.00 55.14 O ATOM 0 H GLY A 8 10.070 -8.565 6.664 1.00 13.53 H new ATOM 0 HA2 GLY A 8 9.619 -7.240 8.509 1.00 14.35 H new ATOM 0 HA3 GLY A 8 10.966 -7.938 9.386 1.00 14.35 H new ATOM 87 N THR A 9 11.764 -6.220 6.732 1.00 31.21 N ATOM 88 CA THR A 9 12.583 -5.121 6.238 1.00 0.42 C ATOM 89 C THR A 9 12.117 -4.664 4.861 1.00 42.35 C ATOM 90 O THR A 9 12.472 -5.261 3.844 1.00 32.41 O ATOM 91 CB THR A 9 14.069 -5.518 6.159 1.00 20.43 C ATOM 92 OG1 THR A 9 14.804 -4.526 5.434 1.00 71.53 O ATOM 93 CG2 THR A 9 14.232 -6.872 5.485 1.00 72.05 C ATOM 0 H THR A 9 11.407 -6.840 6.005 1.00 31.21 H new ATOM 0 HA THR A 9 12.471 -4.301 6.947 1.00 0.42 H new ATOM 0 HB THR A 9 14.458 -5.586 7.175 1.00 20.43 H new ATOM 0 HG1 THR A 9 15.748 -4.786 5.390 1.00 71.53 H new ATOM 0 HG21 THR A 9 15.290 -7.131 5.441 1.00 72.05 H new ATOM 0 HG22 THR A 9 13.696 -7.630 6.057 1.00 72.05 H new ATOM 0 HG23 THR A 9 13.827 -6.826 4.474 1.00 72.05 H new ATOM 101 N CYS A 10 11.321 -3.600 4.833 1.00 62.11 N ATOM 102 CA CYS A 10 10.806 -3.062 3.580 1.00 44.13 C ATOM 103 C CYS A 10 10.579 -1.557 3.687 1.00 41.34 C ATOM 104 O CYS A 10 9.781 -0.985 2.945 1.00 20.03 O ATOM 105 CB CYS A 10 9.499 -3.760 3.199 1.00 24.31 C ATOM 106 SG CYS A 10 8.090 -3.338 4.274 1.00 44.02 S ATOM 0 H CYS A 10 11.019 -3.093 5.665 1.00 62.11 H new ATOM 0 HA CYS A 10 11.548 -3.246 2.803 1.00 44.13 H new ATOM 0 HB2 CYS A 10 9.248 -3.501 2.170 1.00 24.31 H new ATOM 0 HB3 CYS A 10 9.654 -4.839 3.228 1.00 24.31 H new ATOM 111 N ASN A 11 11.287 -0.921 4.615 1.00 64.43 N ATOM 112 CA ASN A 11 11.163 0.517 4.819 1.00 1.24 C ATOM 113 C ASN A 11 11.340 1.271 3.505 1.00 74.13 C ATOM 114 O ASN A 11 12.372 1.156 2.843 1.00 22.13 O ATOM 115 CB ASN A 11 12.197 0.999 5.839 1.00 14.44 C ATOM 116 CG ASN A 11 13.619 0.704 5.405 1.00 42.33 C ATOM 117 OD1 ASN A 11 14.031 -0.454 5.335 1.00 4.44 O ATOM 118 ND2 ASN A 11 14.377 1.754 5.110 1.00 62.03 N ATOM 0 H ASN A 11 11.953 -1.379 5.237 1.00 64.43 H new ATOM 0 HA ASN A 11 10.162 0.719 5.201 1.00 1.24 H new ATOM 0 HB2 ASN A 11 12.081 2.072 5.990 1.00 14.44 H new ATOM 0 HB3 ASN A 11 12.006 0.520 6.799 1.00 14.44 H new ATOM 0 HD21 ASN A 11 15.343 1.618 4.811 1.00 62.03 H new ATOM 0 HD22 ASN A 11 13.993 2.696 5.182 1.00 62.03 H new ATOM 125 N THR A 12 10.324 2.044 3.131 1.00 65.21 N ATOM 126 CA THR A 12 10.366 2.816 1.896 1.00 44.23 C ATOM 127 C THR A 12 9.902 4.249 2.128 1.00 51.45 C ATOM 128 O THR A 12 9.210 4.554 3.099 1.00 32.22 O ATOM 129 CB THR A 12 9.491 2.175 0.802 1.00 11.33 C ATOM 130 OG1 THR A 12 8.496 1.337 1.400 1.00 21.33 O ATOM 131 CG2 THR A 12 10.339 1.358 -0.160 1.00 21.41 C ATOM 0 H THR A 12 9.462 2.151 3.666 1.00 65.21 H new ATOM 0 HA THR A 12 11.404 2.822 1.562 1.00 44.23 H new ATOM 0 HB THR A 12 9.004 2.974 0.242 1.00 11.33 H new ATOM 0 HG1 THR A 12 8.921 0.531 1.760 1.00 21.33 H new ATOM 0 HG21 THR A 12 9.699 0.915 -0.923 1.00 21.41 H new ATOM 0 HG22 THR A 12 11.076 2.005 -0.635 1.00 21.41 H new ATOM 0 HG23 THR A 12 10.851 0.567 0.388 1.00 21.41 H new ATOM 139 N PRO A 13 10.289 5.153 1.215 1.00 64.21 N ATOM 140 CA PRO A 13 9.922 6.570 1.298 1.00 25.41 C ATOM 141 C PRO A 13 8.438 6.800 1.039 1.00 15.01 C ATOM 142 O PRO A 13 8.041 7.178 -0.062 1.00 50.43 O ATOM 143 CB PRO A 13 10.764 7.219 0.197 1.00 4.42 C ATOM 144 CG PRO A 13 11.022 6.124 -0.779 1.00 70.10 C ATOM 145 CD PRO A 13 11.115 4.861 0.031 1.00 22.43 C ATOM 0 HA PRO A 13 10.104 6.981 2.291 1.00 25.41 H new ATOM 0 HB2 PRO A 13 10.233 8.048 -0.270 1.00 4.42 H new ATOM 0 HB3 PRO A 13 11.695 7.621 0.596 1.00 4.42 H new ATOM 0 HG2 PRO A 13 10.219 6.058 -1.513 1.00 70.10 H new ATOM 0 HG3 PRO A 13 11.945 6.303 -1.331 1.00 70.10 H new ATOM 0 HD2 PRO A 13 10.736 4.001 -0.521 1.00 22.43 H new ATOM 0 HD3 PRO A 13 12.145 4.635 0.306 1.00 22.43 H new ATOM 153 N GLY A 14 7.620 6.569 2.062 1.00 0.52 N ATOM 154 CA GLY A 14 6.188 6.758 1.924 1.00 33.22 C ATOM 155 C GLY A 14 5.400 5.528 2.330 1.00 14.32 C ATOM 156 O GLY A 14 4.173 5.505 2.225 1.00 51.12 O ATOM 0 H GLY A 14 7.924 6.254 2.983 1.00 0.52 H new ATOM 0 HA2 GLY A 14 5.876 7.604 2.536 1.00 33.22 H new ATOM 0 HA3 GLY A 14 5.956 7.010 0.889 1.00 33.22 H new ATOM 160 N CYS A 15 6.105 4.502 2.794 1.00 13.13 N ATOM 161 CA CYS A 15 5.464 3.262 3.216 1.00 65.13 C ATOM 162 C CYS A 15 6.200 2.646 4.402 1.00 22.31 C ATOM 163 O CYS A 15 7.383 2.912 4.621 1.00 74.22 O ATOM 164 CB CYS A 15 5.421 2.266 2.055 1.00 23.11 C ATOM 165 SG CYS A 15 3.793 2.134 1.249 1.00 42.14 S ATOM 0 H CYS A 15 7.121 4.505 2.887 1.00 13.13 H new ATOM 0 HA CYS A 15 4.445 3.495 3.525 1.00 65.13 H new ATOM 0 HB2 CYS A 15 6.160 2.560 1.310 1.00 23.11 H new ATOM 0 HB3 CYS A 15 5.713 1.282 2.423 1.00 23.11 H new ATOM 170 N THR A 16 5.492 1.820 5.166 1.00 22.33 N ATOM 171 CA THR A 16 6.076 1.166 6.331 1.00 43.14 C ATOM 172 C THR A 16 5.911 -0.347 6.252 1.00 65.30 C ATOM 173 O THR A 16 5.403 -0.876 5.263 1.00 63.21 O ATOM 174 CB THR A 16 5.439 1.673 7.638 1.00 2.22 C ATOM 175 OG1 THR A 16 4.679 2.860 7.385 1.00 73.35 O ATOM 176 CG2 THR A 16 6.506 1.962 8.683 1.00 0.34 C ATOM 0 H THR A 16 4.513 1.588 4.999 1.00 22.33 H new ATOM 0 HA THR A 16 7.138 1.413 6.333 1.00 43.14 H new ATOM 0 HB THR A 16 4.779 0.894 8.020 1.00 2.22 H new ATOM 0 HG1 THR A 16 4.276 3.175 8.221 1.00 73.35 H new ATOM 0 HG21 THR A 16 6.032 2.319 9.598 1.00 0.34 H new ATOM 0 HG22 THR A 16 7.064 1.050 8.895 1.00 0.34 H new ATOM 0 HG23 THR A 16 7.187 2.725 8.306 1.00 0.34 H new ATOM 184 N CYS A 17 6.343 -1.040 7.300 1.00 24.14 N ATOM 185 CA CYS A 17 6.244 -2.494 7.351 1.00 53.33 C ATOM 186 C CYS A 17 4.921 -2.927 7.976 1.00 54.25 C ATOM 187 O CYS A 17 4.435 -2.304 8.920 1.00 71.41 O ATOM 188 CB CYS A 17 7.412 -3.079 8.147 1.00 51.41 C ATOM 189 SG CYS A 17 7.444 -4.900 8.191 1.00 51.50 S ATOM 0 H CYS A 17 6.766 -0.618 8.127 1.00 24.14 H new ATOM 0 HA CYS A 17 6.285 -2.872 6.329 1.00 53.33 H new ATOM 0 HB2 CYS A 17 8.347 -2.720 7.717 1.00 51.41 H new ATOM 0 HB3 CYS A 17 7.366 -2.702 9.169 1.00 51.41 H new ATOM 194 N SER A 18 4.343 -3.998 7.441 1.00 31.13 N ATOM 195 CA SER A 18 3.074 -4.513 7.944 1.00 65.04 C ATOM 196 C SER A 18 3.068 -6.039 7.941 1.00 4.35 C ATOM 197 O SER A 18 2.153 -6.666 7.409 1.00 14.30 O ATOM 198 CB SER A 18 1.915 -3.986 7.097 1.00 54.05 C ATOM 199 OG SER A 18 1.977 -2.576 6.967 1.00 63.22 O ATOM 0 H SER A 18 4.733 -4.526 6.660 1.00 31.13 H new ATOM 0 HA SER A 18 2.951 -4.168 8.971 1.00 65.04 H new ATOM 0 HB2 SER A 18 1.943 -4.447 6.110 1.00 54.05 H new ATOM 0 HB3 SER A 18 0.967 -4.271 7.554 1.00 54.05 H new ATOM 0 HG SER A 18 1.928 -2.163 7.854 1.00 63.22 H new ATOM 205 N TRP A 19 4.097 -6.629 8.540 1.00 14.42 N ATOM 206 CA TRP A 19 4.211 -8.081 8.608 1.00 72.11 C ATOM 207 C TRP A 19 2.838 -8.729 8.744 1.00 75.30 C ATOM 208 O TRP A 19 1.969 -8.252 9.475 1.00 24.41 O ATOM 209 CB TRP A 19 5.100 -8.489 9.784 1.00 71.12 C ATOM 210 CG TRP A 19 5.602 -9.898 9.688 1.00 34.12 C ATOM 211 CD1 TRP A 19 6.777 -10.314 9.130 1.00 54.45 C ATOM 212 CD2 TRP A 19 4.942 -11.077 10.163 1.00 1.33 C ATOM 213 NE1 TRP A 19 6.887 -11.680 9.229 1.00 41.42 N ATOM 214 CE2 TRP A 19 5.775 -12.171 9.860 1.00 62.32 C ATOM 215 CE3 TRP A 19 3.730 -11.314 10.817 1.00 2.14 C ATOM 216 CZ2 TRP A 19 5.433 -13.480 10.187 1.00 33.45 C ATOM 217 CZ3 TRP A 19 3.392 -12.614 11.142 1.00 54.24 C ATOM 218 CH2 TRP A 19 4.240 -13.684 10.827 1.00 3.54 C ATOM 0 H TRP A 19 4.863 -6.124 8.985 1.00 14.42 H new ATOM 0 HA TRP A 19 4.666 -8.429 7.680 1.00 72.11 H new ATOM 0 HB2 TRP A 19 5.951 -7.811 9.839 1.00 71.12 H new ATOM 0 HB3 TRP A 19 4.539 -8.373 10.711 1.00 71.12 H new ATOM 0 HD1 TRP A 19 7.512 -9.665 8.677 1.00 54.45 H new ATOM 0 HE1 TRP A 19 7.670 -12.238 8.888 1.00 41.42 H new ATOM 0 HE3 TRP A 19 3.069 -10.496 11.064 1.00 2.14 H new ATOM 0 HZ2 TRP A 19 6.086 -14.306 9.944 1.00 33.45 H new ATOM 0 HZ3 TRP A 19 2.458 -12.809 11.648 1.00 54.24 H new ATOM 0 HH2 TRP A 19 3.947 -14.689 11.094 1.00 3.54 H new ATOM 229 N PRO A 20 2.634 -9.843 8.025 1.00 54.24 N ATOM 230 CA PRO A 20 3.659 -10.420 7.150 1.00 3.54 C ATOM 231 C PRO A 20 3.926 -9.557 5.922 1.00 54.24 C ATOM 232 O PRO A 20 5.071 -9.398 5.499 1.00 52.43 O ATOM 233 CB PRO A 20 3.058 -11.766 6.739 1.00 45.24 C ATOM 234 CG PRO A 20 1.586 -11.577 6.863 1.00 71.22 C ATOM 235 CD PRO A 20 1.386 -10.624 8.009 1.00 74.33 C ATOM 0 HA PRO A 20 4.623 -10.504 7.652 1.00 3.54 H new ATOM 0 HB2 PRO A 20 3.339 -12.030 5.719 1.00 45.24 H new ATOM 0 HB3 PRO A 20 3.410 -12.570 7.385 1.00 45.24 H new ATOM 0 HG2 PRO A 20 1.165 -11.173 5.942 1.00 71.22 H new ATOM 0 HG3 PRO A 20 1.085 -12.526 7.053 1.00 71.22 H new ATOM 0 HD2 PRO A 20 0.515 -9.987 7.854 1.00 74.33 H new ATOM 0 HD3 PRO A 20 1.231 -11.153 8.949 1.00 74.33 H new ATOM 243 N VAL A 21 2.861 -9.001 5.352 1.00 33.12 N ATOM 244 CA VAL A 21 2.980 -8.153 4.172 1.00 12.24 C ATOM 245 C VAL A 21 3.659 -6.831 4.512 1.00 24.12 C ATOM 246 O VAL A 21 4.206 -6.664 5.603 1.00 44.13 O ATOM 247 CB VAL A 21 1.602 -7.863 3.548 1.00 60.42 C ATOM 248 CG1 VAL A 21 0.829 -9.156 3.336 1.00 65.45 C ATOM 249 CG2 VAL A 21 0.814 -6.899 4.421 1.00 53.11 C ATOM 0 H VAL A 21 1.906 -9.123 5.689 1.00 33.12 H new ATOM 0 HA VAL A 21 3.590 -8.697 3.451 1.00 12.24 H new ATOM 0 HB VAL A 21 1.754 -7.395 2.576 1.00 60.42 H new ATOM 0 HG11 VAL A 21 -0.142 -8.931 2.894 1.00 65.45 H new ATOM 0 HG12 VAL A 21 1.389 -9.809 2.667 1.00 65.45 H new ATOM 0 HG13 VAL A 21 0.685 -9.655 4.294 1.00 65.45 H new ATOM 0 HG21 VAL A 21 -0.157 -6.705 3.965 1.00 53.11 H new ATOM 0 HG22 VAL A 21 0.670 -7.337 5.409 1.00 53.11 H new ATOM 0 HG23 VAL A 21 1.363 -5.962 4.516 1.00 53.11 H new ATOM 259 N CYS A 22 3.621 -5.893 3.572 1.00 72.44 N ATOM 260 CA CYS A 22 4.233 -4.585 3.770 1.00 55.01 C ATOM 261 C CYS A 22 3.259 -3.468 3.403 1.00 23.33 C ATOM 262 O CYS A 22 2.411 -3.632 2.528 1.00 73.52 O ATOM 263 CB CYS A 22 5.506 -4.462 2.931 1.00 3.03 C ATOM 264 SG CYS A 22 6.461 -2.943 3.248 1.00 23.42 S ATOM 0 H CYS A 22 3.172 -6.015 2.664 1.00 72.44 H new ATOM 0 HA CYS A 22 4.490 -4.488 4.825 1.00 55.01 H new ATOM 0 HB2 CYS A 22 6.142 -5.326 3.126 1.00 3.03 H new ATOM 0 HB3 CYS A 22 5.237 -4.496 1.875 1.00 3.03 H new ATOM 269 N GLY A 23 3.389 -2.331 4.080 1.00 23.34 N ATOM 270 CA GLY A 23 2.516 -1.204 3.812 1.00 34.01 C ATOM 271 C GLY A 23 2.251 -0.368 5.049 1.00 64.14 C ATOM 272 O GLY A 23 3.140 0.332 5.535 1.00 12.21 O ATOM 0 H GLY A 23 4.084 -2.171 4.809 1.00 23.34 H new ATOM 0 HA2 GLY A 23 2.965 -0.576 3.042 1.00 34.01 H new ATOM 0 HA3 GLY A 23 1.569 -1.569 3.414 1.00 34.01 H new ATOM 276 N HIS A 24 1.026 -0.439 5.558 1.00 32.45 N ATOM 277 CA HIS A 24 0.647 0.318 6.746 1.00 55.11 C ATOM 278 C HIS A 24 -0.290 -0.496 7.634 1.00 61.24 C ATOM 279 O HIS A 24 -0.493 -1.690 7.409 1.00 4.33 O ATOM 280 CB HIS A 24 -0.025 1.632 6.346 1.00 75.24 C ATOM 281 CG HIS A 24 0.756 2.423 5.343 1.00 42.14 C ATOM 282 ND1 HIS A 24 1.496 3.538 5.675 1.00 10.31 N ATOM 283 CD2 HIS A 24 0.912 2.254 4.009 1.00 62.03 C ATOM 284 CE1 HIS A 24 2.072 4.022 4.589 1.00 73.10 C ATOM 285 NE2 HIS A 24 1.734 3.260 3.564 1.00 11.40 N ATOM 0 H HIS A 24 0.279 -1.013 5.167 1.00 32.45 H new ATOM 0 HA HIS A 24 1.553 0.538 7.310 1.00 55.11 H new ATOM 0 HB2 HIS A 24 -1.012 1.416 5.937 1.00 75.24 H new ATOM 0 HB3 HIS A 24 -0.176 2.240 7.238 1.00 75.24 H new ATOM 0 HD2 HIS A 24 0.472 1.473 3.407 1.00 62.03 H new ATOM 0 HE1 HIS A 24 2.710 4.892 4.546 1.00 73.10 H new ATOM 0 HE2 HIS A 24 2.035 3.397 2.599 1.00 11.40 H new ATOM 293 N PHE A 25 -0.857 0.157 8.642 1.00 35.43 N ATOM 294 CA PHE A 25 -1.771 -0.507 9.565 1.00 20.20 C ATOM 295 C PHE A 25 -3.221 -0.164 9.236 1.00 61.21 C ATOM 296 O PHE A 25 -4.117 -0.993 9.394 1.00 73.11 O ATOM 297 CB PHE A 25 -1.455 -0.105 11.007 1.00 24.10 C ATOM 298 CG PHE A 25 -2.117 -0.980 12.032 1.00 30.24 C ATOM 299 CD1 PHE A 25 -3.384 -0.679 12.505 1.00 74.34 C ATOM 300 CD2 PHE A 25 -1.472 -2.103 12.525 1.00 61.34 C ATOM 301 CE1 PHE A 25 -3.997 -1.483 13.448 1.00 40.31 C ATOM 302 CE2 PHE A 25 -2.080 -2.911 13.468 1.00 44.44 C ATOM 303 CZ PHE A 25 -3.343 -2.599 13.931 1.00 71.23 C ATOM 0 H PHE A 25 -0.700 1.145 8.841 1.00 35.43 H new ATOM 0 HA PHE A 25 -1.637 -1.583 9.457 1.00 20.20 H new ATOM 0 HB2 PHE A 25 -0.376 -0.137 11.156 1.00 24.10 H new ATOM 0 HB3 PHE A 25 -1.768 0.927 11.165 1.00 24.10 H new ATOM 0 HD1 PHE A 25 -3.899 0.194 12.133 1.00 74.34 H new ATOM 0 HD2 PHE A 25 -0.483 -2.350 12.169 1.00 61.34 H new ATOM 0 HE1 PHE A 25 -4.986 -1.238 13.806 1.00 40.31 H new ATOM 0 HE2 PHE A 25 -1.568 -3.785 13.842 1.00 44.44 H new ATOM 0 HZ PHE A 25 -3.819 -3.227 14.670 1.00 71.23 H new ATOM 313 N ARG A 26 -3.443 1.064 8.778 1.00 21.40 N ATOM 314 CA ARG A 26 -4.783 1.518 8.428 1.00 33.22 C ATOM 315 C ARG A 26 -5.203 0.975 7.065 1.00 43.40 C ATOM 316 O ARG A 26 -6.241 0.327 6.937 1.00 61.40 O ATOM 317 CB ARG A 26 -4.841 3.046 8.421 1.00 51.55 C ATOM 318 CG ARG A 26 -6.010 3.616 9.208 1.00 22.22 C ATOM 319 CD ARG A 26 -6.276 5.067 8.840 1.00 63.03 C ATOM 320 NE ARG A 26 -7.703 5.343 8.698 1.00 2.13 N ATOM 321 CZ ARG A 26 -8.187 6.398 8.052 1.00 63.34 C ATOM 322 NH1 ARG A 26 -7.362 7.271 7.489 1.00 32.54 N ATOM 323 NH2 ARG A 26 -9.498 6.580 7.966 1.00 52.52 N ATOM 0 H ARG A 26 -2.712 1.762 8.641 1.00 21.40 H new ATOM 0 HA ARG A 26 -5.476 1.139 9.179 1.00 33.22 H new ATOM 0 HB2 ARG A 26 -3.911 3.438 8.833 1.00 51.55 H new ATOM 0 HB3 ARG A 26 -4.904 3.394 7.390 1.00 51.55 H new ATOM 0 HG2 ARG A 26 -6.903 3.021 9.016 1.00 22.22 H new ATOM 0 HG3 ARG A 26 -5.801 3.543 10.275 1.00 22.22 H new ATOM 0 HD2 ARG A 26 -5.855 5.718 9.606 1.00 63.03 H new ATOM 0 HD3 ARG A 26 -5.766 5.303 7.906 1.00 63.03 H new ATOM 0 HE ARG A 26 -8.364 4.690 9.118 1.00 2.13 H new ATOM 0 HH11 ARG A 26 -6.353 7.133 7.552 1.00 32.54 H new ATOM 0 HH12 ARG A 26 -7.736 8.080 6.994 1.00 32.54 H new ATOM 0 HH21 ARG A 26 -10.135 5.910 8.396 1.00 52.52 H new ATOM 0 HH22 ARG A 26 -9.869 7.390 7.470 1.00 52.52 H new ATOM 337 N TRP A 27 -4.389 1.246 6.051 1.00 52.31 N ATOM 338 CA TRP A 27 -4.676 0.786 4.697 1.00 32.20 C ATOM 339 C TRP A 27 -4.112 -0.612 4.466 1.00 13.23 C ATOM 340 O TRP A 27 -4.861 -1.577 4.318 1.00 1.21 O ATOM 341 CB TRP A 27 -4.095 1.760 3.671 1.00 65.30 C ATOM 342 CG TRP A 27 -4.390 3.196 3.981 1.00 23.04 C ATOM 343 CD1 TRP A 27 -5.616 3.747 4.221 1.00 40.41 C ATOM 344 CD2 TRP A 27 -3.441 4.263 4.084 1.00 42.23 C ATOM 345 NE1 TRP A 27 -5.486 5.093 4.466 1.00 54.31 N ATOM 346 CE2 TRP A 27 -4.162 5.434 4.388 1.00 10.25 C ATOM 347 CE3 TRP A 27 -2.052 4.343 3.950 1.00 51.33 C ATOM 348 CZ2 TRP A 27 -3.540 6.668 4.559 1.00 22.14 C ATOM 349 CZ3 TRP A 27 -1.436 5.569 4.119 1.00 32.43 C ATOM 350 CH2 TRP A 27 -2.179 6.717 4.422 1.00 12.33 C ATOM 0 H TRP A 27 -3.526 1.782 6.141 1.00 52.31 H new ATOM 0 HA TRP A 27 -5.758 0.745 4.576 1.00 32.20 H new ATOM 0 HB2 TRP A 27 -3.015 1.621 3.620 1.00 65.30 H new ATOM 0 HB3 TRP A 27 -4.494 1.519 2.686 1.00 65.30 H new ATOM 0 HD1 TRP A 27 -6.550 3.205 4.219 1.00 40.41 H new ATOM 0 HE1 TRP A 27 -6.252 5.734 4.673 1.00 54.31 H new ATOM 0 HE3 TRP A 27 -1.470 3.463 3.719 1.00 51.33 H new ATOM 0 HZ2 TRP A 27 -4.111 7.555 4.791 1.00 22.14 H new ATOM 0 HZ3 TRP A 27 -0.363 5.643 4.016 1.00 32.43 H new ATOM 0 HH2 TRP A 27 -1.668 7.660 4.550 1.00 12.33 H new ATOM 361 N GLY A 28 -2.787 -0.713 4.437 1.00 22.43 N ATOM 362 CA GLY A 28 -2.146 -1.998 4.224 1.00 2.12 C ATOM 363 C GLY A 28 -1.664 -2.176 2.798 1.00 1.21 C ATOM 364 O GLY A 28 -1.847 -3.237 2.201 1.00 5.11 O ATOM 0 H GLY A 28 -2.146 0.071 4.557 1.00 22.43 H new ATOM 0 HA2 GLY A 28 -1.301 -2.096 4.905 1.00 2.12 H new ATOM 0 HA3 GLY A 28 -2.847 -2.796 4.469 1.00 2.12 H new ATOM 368 N VAL A 29 -1.048 -1.134 2.249 1.00 44.11 N ATOM 369 CA VAL A 29 -0.538 -1.179 0.883 1.00 34.54 C ATOM 370 C VAL A 29 0.755 -0.383 0.752 1.00 21.45 C ATOM 371 O VAL A 29 0.862 0.734 1.257 1.00 2.20 O ATOM 372 CB VAL A 29 -1.570 -0.630 -0.119 1.00 55.40 C ATOM 373 CG1 VAL A 29 -1.087 -0.829 -1.547 1.00 45.12 C ATOM 374 CG2 VAL A 29 -2.923 -1.293 0.092 1.00 51.13 C ATOM 0 H VAL A 29 -0.890 -0.248 2.729 1.00 44.11 H new ATOM 0 HA VAL A 29 -0.341 -2.226 0.653 1.00 34.54 H new ATOM 0 HB VAL A 29 -1.684 0.440 0.054 1.00 55.40 H new ATOM 0 HG11 VAL A 29 -1.830 -0.435 -2.241 1.00 45.12 H new ATOM 0 HG12 VAL A 29 -0.143 -0.303 -1.688 1.00 45.12 H new ATOM 0 HG13 VAL A 29 -0.942 -1.892 -1.737 1.00 45.12 H new ATOM 0 HG21 VAL A 29 -3.640 -0.893 -0.625 1.00 51.13 H new ATOM 0 HG22 VAL A 29 -2.827 -2.369 -0.053 1.00 51.13 H new ATOM 0 HG23 VAL A 29 -3.272 -1.093 1.105 1.00 51.13 H new TER 384 VAL A 29