USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 155 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 Set 1.1: A 7 CYS SG : rot 180:sc= -0.581 USER MOD Set 1.2: A 10 CYS SG : rot -150:sc= -3.77 USER MOD Set 1.3: A 14 ASN : amide:sc= -3.93! C(o=-7.7!,f=-18!) USER MOD Set 1.4: A 21 CYS SG : rot 180:sc= 0.22 USER MOD Set 1.5: A 24 CYS SG : rot 38:sc= 0.375 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 161:sc= -0.684! USER MOD ----------------------------------------------------------------- ATOM 51 N TRP A 5 -3.611 -4.476 4.717 1.00 0.00 N ATOM 52 CA TRP A 5 -2.305 -4.825 5.344 1.00 0.00 C ATOM 53 C TRP A 5 -1.526 -3.550 5.693 1.00 0.00 C ATOM 54 O TRP A 5 -1.770 -2.492 5.144 1.00 0.00 O ATOM 55 CB TRP A 5 -1.575 -5.621 4.264 1.00 0.00 C ATOM 56 CG TRP A 5 -1.340 -4.733 3.084 1.00 0.00 C ATOM 57 CD1 TRP A 5 -2.232 -4.501 2.095 1.00 0.00 C ATOM 58 CD2 TRP A 5 -0.156 -3.953 2.751 1.00 0.00 C ATOM 59 NE1 TRP A 5 -1.669 -3.629 1.182 1.00 0.00 N ATOM 60 CE2 TRP A 5 -0.396 -3.266 1.539 1.00 0.00 C ATOM 61 CE3 TRP A 5 1.087 -3.776 3.372 1.00 0.00 C ATOM 62 CZ2 TRP A 5 0.559 -2.435 0.964 1.00 0.00 C ATOM 63 CZ3 TRP A 5 2.051 -2.939 2.794 1.00 0.00 C ATOM 64 CH2 TRP A 5 1.788 -2.270 1.593 1.00 0.00 C ATOM 0 HA TRP A 5 -2.418 -5.386 6.272 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.627 -5.996 4.648 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -2.166 -6.489 3.971 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.222 -4.927 2.029 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -2.144 -3.296 0.343 1.00 0.00 H new ATOM 0 HE3 TRP A 5 1.303 -4.286 4.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 0.348 -1.922 0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 3.007 -2.809 3.280 1.00 0.00 H new ATOM 0 HH2 TRP A 5 2.538 -1.627 1.156 1.00 0.00 H new ATOM 75 N ASP A 6 -0.592 -3.640 6.601 1.00 0.00 N ATOM 76 CA ASP A 6 0.195 -2.432 6.980 1.00 0.00 C ATOM 77 C ASP A 6 1.693 -2.736 6.953 1.00 0.00 C ATOM 78 O ASP A 6 2.120 -3.842 7.220 1.00 0.00 O ATOM 79 CB ASP A 6 -0.258 -2.092 8.399 1.00 0.00 C ATOM 80 CG ASP A 6 0.048 -3.264 9.338 1.00 0.00 C ATOM 81 OD1 ASP A 6 0.396 -4.322 8.840 1.00 0.00 O ATOM 82 OD2 ASP A 6 -0.067 -3.080 10.538 1.00 0.00 O ATOM 0 H ASP A 6 -0.340 -4.496 7.096 1.00 0.00 H new ATOM 0 HA ASP A 6 0.032 -1.605 6.289 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.251 -1.193 8.747 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.327 -1.877 8.407 1.00 0.00 H new ATOM 87 N CYS A 7 2.498 -1.760 6.641 1.00 0.00 N ATOM 88 CA CYS A 7 3.966 -1.993 6.609 1.00 0.00 C ATOM 89 C CYS A 7 4.546 -1.817 8.012 1.00 0.00 C ATOM 90 O CYS A 7 4.541 -0.738 8.572 1.00 0.00 O ATOM 91 CB CYS A 7 4.515 -0.930 5.658 1.00 0.00 C ATOM 92 SG CYS A 7 6.224 -1.333 5.227 1.00 0.00 S ATOM 0 H CYS A 7 2.202 -0.812 6.407 1.00 0.00 H new ATOM 0 HA CYS A 7 4.225 -2.999 6.279 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.903 -0.882 4.757 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.469 0.052 6.128 1.00 0.00 H new ATOM 0 HG CYS A 7 6.691 -0.431 4.416 1.00 0.00 H new ATOM 97 N ASP A 8 5.039 -2.877 8.587 1.00 0.00 N ATOM 98 CA ASP A 8 5.616 -2.776 9.964 1.00 0.00 C ATOM 99 C ASP A 8 7.064 -2.278 9.904 1.00 0.00 C ATOM 100 O ASP A 8 7.635 -1.882 10.902 1.00 0.00 O ATOM 101 CB ASP A 8 5.556 -4.192 10.546 1.00 0.00 C ATOM 102 CG ASP A 8 4.135 -4.739 10.395 1.00 0.00 C ATOM 103 OD1 ASP A 8 3.209 -3.946 10.434 1.00 0.00 O ATOM 104 OD2 ASP A 8 3.998 -5.942 10.241 1.00 0.00 O ATOM 0 H ASP A 8 5.069 -3.807 8.169 1.00 0.00 H new ATOM 0 HA ASP A 8 5.063 -2.067 10.580 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.265 -4.840 10.030 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.843 -4.178 11.597 1.00 0.00 H new ATOM 109 N THR A 9 7.661 -2.291 8.743 1.00 0.00 N ATOM 110 CA THR A 9 9.068 -1.814 8.618 1.00 0.00 C ATOM 111 C THR A 9 9.149 -0.335 9.010 1.00 0.00 C ATOM 112 O THR A 9 10.046 0.086 9.712 1.00 0.00 O ATOM 113 CB THR A 9 9.418 -2.010 7.141 1.00 0.00 C ATOM 114 OG1 THR A 9 9.360 -3.394 6.823 1.00 0.00 O ATOM 115 CG2 THR A 9 10.829 -1.482 6.865 1.00 0.00 C ATOM 0 H THR A 9 7.234 -2.612 7.874 1.00 0.00 H new ATOM 0 HA THR A 9 9.757 -2.352 9.269 1.00 0.00 H new ATOM 0 HB THR A 9 8.704 -1.461 6.527 1.00 0.00 H new ATOM 0 HG1 THR A 9 9.582 -3.522 5.877 1.00 0.00 H new ATOM 0 HG21 THR A 9 11.071 -1.625 5.812 1.00 0.00 H new ATOM 0 HG22 THR A 9 10.874 -0.420 7.107 1.00 0.00 H new ATOM 0 HG23 THR A 9 11.547 -2.025 7.479 1.00 0.00 H new ATOM 123 N CYS A 10 8.213 0.455 8.556 1.00 0.00 N ATOM 124 CA CYS A 10 8.225 1.909 8.894 1.00 0.00 C ATOM 125 C CYS A 10 6.935 2.313 9.629 1.00 0.00 C ATOM 126 O CYS A 10 6.562 3.469 9.663 1.00 0.00 O ATOM 127 CB CYS A 10 8.351 2.619 7.543 1.00 0.00 C ATOM 128 SG CYS A 10 6.763 2.568 6.680 1.00 0.00 S ATOM 0 H CYS A 10 7.438 0.156 7.964 1.00 0.00 H new ATOM 0 HA CYS A 10 9.040 2.173 9.567 1.00 0.00 H new ATOM 0 HB2 CYS A 10 8.662 3.653 7.692 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.120 2.138 6.939 1.00 0.00 H new ATOM 0 HG CYS A 10 6.967 2.562 5.396 1.00 0.00 H new ATOM 133 N LEU A 11 6.263 1.364 10.233 1.00 0.00 N ATOM 134 CA LEU A 11 5.007 1.675 10.991 1.00 0.00 C ATOM 135 C LEU A 11 3.988 2.429 10.129 1.00 0.00 C ATOM 136 O LEU A 11 3.417 3.414 10.555 1.00 0.00 O ATOM 137 CB LEU A 11 5.446 2.555 12.163 1.00 0.00 C ATOM 138 CG LEU A 11 6.334 1.748 13.110 1.00 0.00 C ATOM 139 CD1 LEU A 11 6.896 2.673 14.191 1.00 0.00 C ATOM 140 CD2 LEU A 11 5.500 0.646 13.768 1.00 0.00 C ATOM 0 H LEU A 11 6.531 0.380 10.234 1.00 0.00 H new ATOM 0 HA LEU A 11 4.516 0.757 11.313 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.989 3.425 11.793 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.572 2.928 12.698 1.00 0.00 H new ATOM 0 HG LEU A 11 7.155 1.301 12.550 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.530 2.099 14.867 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.485 3.462 13.724 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.074 3.117 14.753 1.00 0.00 H new ATOM 0 HD21 LEU A 11 6.130 0.068 14.444 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.681 1.096 14.330 1.00 0.00 H new ATOM 0 HD23 LEU A 11 5.094 -0.011 12.999 1.00 0.00 H new ATOM 152 N VAL A 12 3.736 1.976 8.936 1.00 0.00 N ATOM 153 CA VAL A 12 2.734 2.677 8.078 1.00 0.00 C ATOM 154 C VAL A 12 1.670 1.691 7.594 1.00 0.00 C ATOM 155 O VAL A 12 1.977 0.635 7.090 1.00 0.00 O ATOM 156 CB VAL A 12 3.528 3.227 6.896 1.00 0.00 C ATOM 157 CG1 VAL A 12 2.562 3.695 5.805 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.376 4.412 7.363 1.00 0.00 C ATOM 0 H VAL A 12 4.175 1.157 8.516 1.00 0.00 H new ATOM 0 HA VAL A 12 2.215 3.468 8.620 1.00 0.00 H new ATOM 0 HB VAL A 12 4.176 2.446 6.498 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.129 4.088 4.961 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.953 2.854 5.473 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.915 4.477 6.203 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.944 4.807 6.521 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.725 5.191 7.759 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.063 4.083 8.142 1.00 0.00 H new ATOM 168 N GLN A 13 0.419 2.030 7.737 1.00 0.00 N ATOM 169 CA GLN A 13 -0.659 1.108 7.276 1.00 0.00 C ATOM 170 C GLN A 13 -1.151 1.522 5.886 1.00 0.00 C ATOM 171 O GLN A 13 -1.435 2.678 5.641 1.00 0.00 O ATOM 172 CB GLN A 13 -1.782 1.271 8.302 1.00 0.00 C ATOM 173 CG GLN A 13 -2.990 0.434 7.877 1.00 0.00 C ATOM 174 CD GLN A 13 -4.127 0.632 8.882 1.00 0.00 C ATOM 175 OE1 GLN A 13 -3.904 1.073 9.991 1.00 0.00 O ATOM 176 NE2 GLN A 13 -5.347 0.327 8.534 1.00 0.00 N ATOM 0 H GLN A 13 0.096 2.904 8.152 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.314 0.077 7.201 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.437 0.956 9.287 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.064 2.321 8.384 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.317 0.728 6.880 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.716 -0.620 7.825 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.534 -0.043 7.602 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.114 0.459 9.194 1.00 0.00 H new ATOM 185 N ASN A 14 -1.270 0.590 4.978 1.00 0.00 N ATOM 186 CA ASN A 14 -1.763 0.949 3.613 1.00 0.00 C ATOM 187 C ASN A 14 -3.083 0.233 3.339 1.00 0.00 C ATOM 188 O ASN A 14 -3.188 -0.970 3.474 1.00 0.00 O ATOM 189 CB ASN A 14 -0.689 0.480 2.619 1.00 0.00 C ATOM 190 CG ASN A 14 0.686 1.004 3.041 1.00 0.00 C ATOM 191 OD1 ASN A 14 0.817 1.652 4.058 1.00 0.00 O ATOM 192 ND2 ASN A 14 1.725 0.752 2.287 1.00 0.00 N ATOM 0 H ASN A 14 -1.050 -0.396 5.119 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.936 2.021 3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.674 -0.609 2.576 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.930 0.835 1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.646 1.100 2.554 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.614 0.207 1.432 1.00 0.00 H new ATOM 199 N LYS A 15 -4.091 0.957 2.952 1.00 0.00 N ATOM 200 CA LYS A 15 -5.397 0.306 2.671 1.00 0.00 C ATOM 201 C LYS A 15 -5.296 -0.542 1.403 1.00 0.00 C ATOM 202 O LYS A 15 -4.311 -0.487 0.692 1.00 0.00 O ATOM 203 CB LYS A 15 -6.381 1.456 2.473 1.00 0.00 C ATOM 204 CG LYS A 15 -7.364 1.487 3.645 1.00 0.00 C ATOM 205 CD LYS A 15 -8.106 2.825 3.664 1.00 0.00 C ATOM 206 CE LYS A 15 -9.405 2.674 4.459 1.00 0.00 C ATOM 207 NZ LYS A 15 -9.046 3.042 5.857 1.00 0.00 N ATOM 0 H LYS A 15 -4.068 1.968 2.818 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.711 -0.359 3.475 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.844 2.402 2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.920 1.331 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.076 0.667 3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.829 1.344 4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -7.479 3.595 4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.325 3.147 2.646 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.186 3.326 4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -9.785 1.654 4.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -9.887 2.963 6.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -8.306 2.400 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.694 4.020 5.879 1.00 0.00 H new ATOM 221 N PRO A 16 -6.326 -1.304 1.164 1.00 0.00 N ATOM 222 CA PRO A 16 -6.370 -2.184 -0.032 1.00 0.00 C ATOM 223 C PRO A 16 -6.136 -1.370 -1.305 1.00 0.00 C ATOM 224 O PRO A 16 -5.567 -1.852 -2.265 1.00 0.00 O ATOM 225 CB PRO A 16 -7.786 -2.756 -0.008 1.00 0.00 C ATOM 226 CG PRO A 16 -8.224 -2.636 1.415 1.00 0.00 C ATOM 227 CD PRO A 16 -7.537 -1.420 1.978 1.00 0.00 C ATOM 0 HA PRO A 16 -5.602 -2.958 -0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.448 -2.201 -0.673 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.798 -3.794 -0.339 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.307 -2.533 1.479 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.955 -3.529 1.979 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.163 -0.531 1.895 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -7.300 -1.546 3.034 1.00 0.00 H new ATOM 235 N GLU A 17 -6.569 -0.140 -1.323 1.00 0.00 N ATOM 236 CA GLU A 17 -6.367 0.697 -2.540 1.00 0.00 C ATOM 237 C GLU A 17 -4.871 0.900 -2.785 1.00 0.00 C ATOM 238 O GLU A 17 -4.425 1.013 -3.908 1.00 0.00 O ATOM 239 CB GLU A 17 -7.043 2.035 -2.235 1.00 0.00 C ATOM 240 CG GLU A 17 -8.554 1.832 -2.108 1.00 0.00 C ATOM 241 CD GLU A 17 -9.229 3.174 -1.822 1.00 0.00 C ATOM 242 OE1 GLU A 17 -8.528 4.173 -1.784 1.00 0.00 O ATOM 243 OE2 GLU A 17 -10.437 3.182 -1.650 1.00 0.00 O ATOM 0 H GLU A 17 -7.052 0.321 -0.552 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.785 0.232 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.644 2.453 -1.311 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.828 2.751 -3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.952 1.402 -3.027 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.770 1.126 -1.306 1.00 0.00 H new ATOM 250 N ALA A 18 -4.096 0.948 -1.739 1.00 0.00 N ATOM 251 CA ALA A 18 -2.631 1.145 -1.906 1.00 0.00 C ATOM 252 C ALA A 18 -2.013 -0.045 -2.645 1.00 0.00 C ATOM 253 O ALA A 18 -2.692 -0.984 -3.012 1.00 0.00 O ATOM 254 CB ALA A 18 -2.077 1.246 -0.485 1.00 0.00 C ATOM 0 H ALA A 18 -4.415 0.859 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.401 2.033 -2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.998 1.393 -0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.539 2.090 0.027 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.299 0.327 0.058 1.00 0.00 H new ATOM 260 N VAL A 19 -0.729 -0.009 -2.862 1.00 0.00 N ATOM 261 CA VAL A 19 -0.047 -1.126 -3.572 1.00 0.00 C ATOM 262 C VAL A 19 1.438 -1.067 -3.248 1.00 0.00 C ATOM 263 O VAL A 19 2.073 -2.067 -2.979 1.00 0.00 O ATOM 264 CB VAL A 19 -0.285 -0.872 -5.062 1.00 0.00 C ATOM 265 CG1 VAL A 19 -1.409 -1.780 -5.562 1.00 0.00 C ATOM 266 CG2 VAL A 19 -0.676 0.593 -5.279 1.00 0.00 C ATOM 0 H VAL A 19 -0.116 0.754 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 19 -0.420 -2.108 -3.280 1.00 0.00 H new ATOM 0 HB VAL A 19 0.629 -1.087 -5.615 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.578 -1.599 -6.623 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.128 -2.823 -5.412 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.323 -1.567 -5.007 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.845 0.771 -6.341 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.589 0.812 -4.725 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.127 1.240 -4.926 1.00 0.00 H new ATOM 276 N LYS A 20 1.989 0.114 -3.250 1.00 0.00 N ATOM 277 CA LYS A 20 3.423 0.265 -2.916 1.00 0.00 C ATOM 278 C LYS A 20 3.577 1.343 -1.836 1.00 0.00 C ATOM 279 O LYS A 20 3.270 2.502 -2.032 1.00 0.00 O ATOM 280 CB LYS A 20 4.101 0.658 -4.231 1.00 0.00 C ATOM 281 CG LYS A 20 3.618 2.035 -4.688 1.00 0.00 C ATOM 282 CD LYS A 20 4.168 2.323 -6.085 1.00 0.00 C ATOM 283 CE LYS A 20 3.707 3.709 -6.541 1.00 0.00 C ATOM 284 NZ LYS A 20 4.284 3.878 -7.904 1.00 0.00 N ATOM 0 H LYS A 20 1.502 0.982 -3.470 1.00 0.00 H new ATOM 0 HA LYS A 20 3.873 -0.642 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.183 0.670 -4.100 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.881 -0.085 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.529 2.066 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.951 2.801 -3.988 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.257 2.276 -6.075 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.822 1.564 -6.787 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.619 3.776 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.061 4.486 -5.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.011 4.807 -8.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.321 3.816 -7.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.923 3.129 -8.529 1.00 0.00 H new ATOM 298 N CYS A 21 4.020 0.944 -0.683 1.00 0.00 N ATOM 299 CA CYS A 21 4.180 1.901 0.453 1.00 0.00 C ATOM 300 C CYS A 21 4.881 3.190 0.003 1.00 0.00 C ATOM 301 O CYS A 21 5.893 3.164 -0.669 1.00 0.00 O ATOM 302 CB CYS A 21 5.040 1.159 1.475 1.00 0.00 C ATOM 303 SG CYS A 21 4.969 2.025 3.061 1.00 0.00 S ATOM 0 H CYS A 21 4.284 -0.018 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 21 3.215 2.204 0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.685 0.135 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.071 1.101 1.126 1.00 0.00 H new ATOM 0 HG CYS A 21 5.698 1.394 3.933 1.00 0.00 H new ATOM 308 N VAL A 22 4.332 4.319 0.368 1.00 0.00 N ATOM 309 CA VAL A 22 4.936 5.629 -0.032 1.00 0.00 C ATOM 310 C VAL A 22 6.329 5.828 0.582 1.00 0.00 C ATOM 311 O VAL A 22 7.257 6.235 -0.091 1.00 0.00 O ATOM 312 CB VAL A 22 3.968 6.681 0.512 1.00 0.00 C ATOM 313 CG1 VAL A 22 4.607 8.068 0.410 1.00 0.00 C ATOM 314 CG2 VAL A 22 2.671 6.654 -0.303 1.00 0.00 C ATOM 0 H VAL A 22 3.484 4.392 0.931 1.00 0.00 H new ATOM 0 HA VAL A 22 5.072 5.690 -1.112 1.00 0.00 H new ATOM 0 HB VAL A 22 3.745 6.461 1.556 1.00 0.00 H new ATOM 0 HG11 VAL A 22 3.916 8.816 0.798 1.00 0.00 H new ATOM 0 HG12 VAL A 22 5.528 8.088 0.992 1.00 0.00 H new ATOM 0 HG13 VAL A 22 4.833 8.289 -0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 22 1.982 7.404 0.085 1.00 0.00 H new ATOM 0 HG22 VAL A 22 2.893 6.872 -1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 22 2.214 5.667 -0.227 1.00 0.00 H new ATOM 324 N ALA A 23 6.486 5.560 1.851 1.00 0.00 N ATOM 325 CA ALA A 23 7.824 5.753 2.491 1.00 0.00 C ATOM 326 C ALA A 23 8.832 4.776 1.890 1.00 0.00 C ATOM 327 O ALA A 23 9.964 5.115 1.611 1.00 0.00 O ATOM 328 CB ALA A 23 7.604 5.456 3.976 1.00 0.00 C ATOM 0 H ALA A 23 5.752 5.218 2.471 1.00 0.00 H new ATOM 0 HA ALA A 23 8.218 6.757 2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.544 5.577 4.514 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.863 6.147 4.379 1.00 0.00 H new ATOM 0 HB3 ALA A 23 7.248 4.433 4.093 1.00 0.00 H new ATOM 334 N CYS A 24 8.405 3.569 1.678 1.00 0.00 N ATOM 335 CA CYS A 24 9.292 2.533 1.081 1.00 0.00 C ATOM 336 C CYS A 24 8.432 1.505 0.331 1.00 0.00 C ATOM 337 O CYS A 24 8.113 0.447 0.830 1.00 0.00 O ATOM 338 CB CYS A 24 10.063 1.929 2.269 1.00 0.00 C ATOM 339 SG CYS A 24 8.936 1.076 3.403 1.00 0.00 S ATOM 0 H CYS A 24 7.462 3.248 1.896 1.00 0.00 H new ATOM 0 HA CYS A 24 9.995 2.926 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.815 1.230 1.902 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.594 2.718 2.802 1.00 0.00 H new ATOM 0 HG CYS A 24 8.017 0.461 2.720 1.00 0.00 H new ATOM 344 N GLU A 25 8.040 1.853 -0.874 1.00 0.00 N ATOM 345 CA GLU A 25 7.170 0.965 -1.718 1.00 0.00 C ATOM 346 C GLU A 25 7.416 -0.519 -1.453 1.00 0.00 C ATOM 347 O GLU A 25 8.291 -1.129 -2.035 1.00 0.00 O ATOM 348 CB GLU A 25 7.545 1.303 -3.161 1.00 0.00 C ATOM 349 CG GLU A 25 7.067 2.715 -3.507 1.00 0.00 C ATOM 350 CD GLU A 25 7.481 3.050 -4.940 1.00 0.00 C ATOM 351 OE1 GLU A 25 8.024 2.177 -5.597 1.00 0.00 O ATOM 352 OE2 GLU A 25 7.245 4.171 -5.358 1.00 0.00 O ATOM 0 H GLU A 25 8.292 2.736 -1.319 1.00 0.00 H new ATOM 0 HA GLU A 25 6.117 1.135 -1.495 1.00 0.00 H new ATOM 0 HB2 GLU A 25 8.625 1.233 -3.291 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.095 0.580 -3.842 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.984 2.780 -3.404 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.497 3.437 -2.813 1.00 0.00 H new ATOM 359 N THR A 26 6.637 -1.104 -0.588 1.00 0.00 N ATOM 360 CA THR A 26 6.810 -2.555 -0.295 1.00 0.00 C ATOM 361 C THR A 26 6.516 -3.385 -1.551 1.00 0.00 C ATOM 362 O THR A 26 5.792 -2.957 -2.427 1.00 0.00 O ATOM 363 CB THR A 26 5.792 -2.860 0.803 1.00 0.00 C ATOM 364 OG1 THR A 26 4.727 -1.921 0.734 1.00 0.00 O ATOM 365 CG2 THR A 26 6.474 -2.767 2.169 1.00 0.00 C ATOM 0 H THR A 26 5.889 -0.642 -0.071 1.00 0.00 H new ATOM 0 HA THR A 26 7.826 -2.798 0.015 1.00 0.00 H new ATOM 0 HB THR A 26 5.396 -3.866 0.665 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.945 -2.278 1.205 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.749 -2.984 2.953 1.00 0.00 H new ATOM 0 HG22 THR A 26 7.289 -3.489 2.218 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.870 -1.762 2.310 1.00 0.00 H new