USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 142 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 7 SER OG : rot 160:sc= -0.23 USER MOD Single : A 1 CYS SG : rot -22:sc= 0.625 USER MOD Single : A 2 CYS SG : rot 180:sc= -1.62! USER MOD Single : A 14 ASN : amide:sc= -1.05! C(o=-1!,f=-1.4!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 CYS SG : rot 71:sc= -4.94! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 16.717 -7.207 2.702 1.00 0.00 N ATOM 2 CA CYS A 1 17.241 -6.707 1.399 1.00 0.00 C ATOM 3 C CYS A 1 16.087 -6.190 0.553 1.00 0.00 C ATOM 4 O CYS A 1 15.819 -6.705 -0.533 1.00 0.00 O ATOM 5 CB CYS A 1 17.947 -7.841 0.665 1.00 0.00 C ATOM 6 SG CYS A 1 19.492 -7.232 -0.048 1.00 0.00 S ATOM 0 H1 CYS A 1 17.506 -7.561 3.281 1.00 0.00 H new ATOM 0 H2 CYS A 1 16.239 -6.432 3.204 1.00 0.00 H new ATOM 0 H3 CYS A 1 16.040 -7.978 2.531 1.00 0.00 H new ATOM 0 HA CYS A 1 17.949 -5.898 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.151 -8.662 1.353 1.00 0.00 H new ATOM 0 HB3 CYS A 1 17.303 -8.236 -0.121 1.00 0.00 H new ATOM 0 HG CYS A 1 19.424 -5.942 -0.193 1.00 0.00 H new ATOM 13 N CYS A 2 15.413 -5.168 1.054 1.00 0.00 N ATOM 14 CA CYS A 2 14.292 -4.583 0.330 1.00 0.00 C ATOM 15 C CYS A 2 14.758 -4.072 -1.028 1.00 0.00 C ATOM 16 O CYS A 2 14.076 -4.246 -2.037 1.00 0.00 O ATOM 17 CB CYS A 2 13.688 -3.431 1.138 1.00 0.00 C ATOM 18 SG CYS A 2 14.383 -1.861 0.565 1.00 0.00 S ATOM 0 H CYS A 2 15.618 -4.728 1.951 1.00 0.00 H new ATOM 0 HA CYS A 2 13.532 -5.350 0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.604 -3.423 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.898 -3.568 2.199 1.00 0.00 H new ATOM 0 HG CYS A 2 13.868 -0.883 1.250 1.00 0.00 H new ATOM 23 N ILE A 3 15.932 -3.448 -1.043 1.00 0.00 N ATOM 24 CA ILE A 3 16.492 -2.921 -2.281 1.00 0.00 C ATOM 25 C ILE A 3 17.706 -3.743 -2.704 1.00 0.00 C ATOM 26 O ILE A 3 18.363 -3.433 -3.697 1.00 0.00 O ATOM 27 CB ILE A 3 16.903 -1.460 -2.088 1.00 0.00 C ATOM 28 CG1 ILE A 3 17.203 -0.827 -3.450 1.00 0.00 C ATOM 29 CG2 ILE A 3 18.154 -1.394 -1.211 1.00 0.00 C ATOM 30 CD1 ILE A 3 15.901 -0.658 -4.235 1.00 0.00 C ATOM 0 H ILE A 3 16.510 -3.296 -0.217 1.00 0.00 H new ATOM 0 HA ILE A 3 15.733 -2.982 -3.061 1.00 0.00 H new ATOM 0 HB ILE A 3 16.090 -0.916 -1.606 1.00 0.00 H new ATOM 0 HG12 ILE A 3 17.686 0.141 -3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 3 17.898 -1.454 -4.009 1.00 0.00 H new ATOM 0 HG21 ILE A 3 18.447 -0.353 -1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 3 17.942 -1.843 -0.241 1.00 0.00 H new ATOM 0 HG23 ILE A 3 18.966 -1.939 -1.693 1.00 0.00 H new ATOM 0 HD11 ILE A 3 16.116 -0.207 -5.204 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.436 -1.633 -4.383 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.221 -0.013 -3.678 1.00 0.00 H new ATOM 54 N GLY A 5 20.233 -4.059 -0.770 1.00 0.00 N ATOM 55 CA GLY A 5 21.362 -3.446 -0.080 1.00 0.00 C ATOM 56 C GLY A 5 21.142 -3.450 1.429 1.00 0.00 C ATOM 57 O GLY A 5 20.945 -4.505 2.034 1.00 0.00 O ATOM 0 HA2 GLY A 5 22.278 -3.987 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 5 21.495 -2.422 -0.430 1.00 0.00 H new ATOM 61 N GLU A 6 21.173 -2.266 2.030 1.00 0.00 N ATOM 62 CA GLU A 6 20.972 -2.143 3.468 1.00 0.00 C ATOM 63 C GLU A 6 19.489 -2.000 3.786 1.00 0.00 C ATOM 64 O GLU A 6 19.081 -2.064 4.945 1.00 0.00 O ATOM 65 CB GLU A 6 21.730 -0.926 4.000 1.00 0.00 C ATOM 66 CG GLU A 6 21.556 -0.839 5.516 1.00 0.00 C ATOM 67 CD GLU A 6 22.339 0.349 6.063 1.00 0.00 C ATOM 68 OE1 GLU A 6 23.175 0.865 5.340 1.00 0.00 O ATOM 69 OE2 GLU A 6 22.090 0.726 7.196 1.00 0.00 O1- ATOM 0 H GLU A 6 21.334 -1.382 1.547 1.00 0.00 H new ATOM 0 HA GLU A 6 21.352 -3.044 3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 6 22.788 -1.005 3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 6 21.357 -0.017 3.528 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.500 -0.734 5.764 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.903 -1.760 5.984 1.00 0.00 H new ATOM 76 N SER A 7 18.690 -1.805 2.744 1.00 0.00 N ATOM 77 CA SER A 7 17.251 -1.651 2.914 1.00 0.00 C ATOM 78 C SER A 7 16.945 -0.488 3.852 1.00 0.00 C ATOM 79 O SER A 7 16.206 -0.638 4.824 1.00 0.00 O ATOM 80 CB SER A 7 16.650 -2.938 3.479 1.00 0.00 C ATOM 81 OG SER A 7 17.530 -4.022 3.213 1.00 0.00 O ATOM 0 H SER A 7 19.012 -1.750 1.778 1.00 0.00 H new ATOM 0 HA SER A 7 16.809 -1.443 1.940 1.00 0.00 H new ATOM 0 HB2 SER A 7 16.491 -2.838 4.553 1.00 0.00 H new ATOM 0 HB3 SER A 7 15.675 -3.126 3.029 1.00 0.00 H new ATOM 0 HG SER A 7 17.332 -4.762 3.824 1.00 0.00 H new ATOM 87 N PRO A 8 17.502 0.660 3.573 1.00 0.00 N ATOM 88 CA PRO A 8 17.293 1.883 4.402 1.00 0.00 C ATOM 89 C PRO A 8 15.854 2.385 4.333 1.00 0.00 C ATOM 90 O PRO A 8 15.403 3.128 5.205 1.00 0.00 O ATOM 91 CB PRO A 8 18.261 2.907 3.801 1.00 0.00 C ATOM 92 CG PRO A 8 18.529 2.436 2.410 1.00 0.00 C ATOM 93 CD PRO A 8 18.391 0.915 2.431 1.00 0.00 C ATOM 0 HA PRO A 8 17.475 1.694 5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 8 17.824 3.906 3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 8 19.182 2.963 4.381 1.00 0.00 H new ATOM 0 HG2 PRO A 8 17.823 2.880 1.708 1.00 0.00 H new ATOM 0 HG3 PRO A 8 19.528 2.730 2.087 1.00 0.00 H new ATOM 0 HD2 PRO A 8 17.965 0.539 1.501 1.00 0.00 H new ATOM 0 HD3 PRO A 8 19.357 0.427 2.559 1.00 0.00 H new ATOM 101 N GLY A 9 15.139 1.975 3.291 1.00 0.00 N ATOM 102 CA GLY A 9 13.753 2.390 3.117 1.00 0.00 C ATOM 103 C GLY A 9 13.262 2.073 1.709 1.00 0.00 C ATOM 104 O GLY A 9 12.797 2.957 0.989 1.00 0.00 O ATOM 0 H GLY A 9 15.494 1.360 2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 9 13.123 1.884 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.663 3.460 3.305 1.00 0.00 H new ATOM 117 N ALA A 11 14.315 2.136 -0.948 1.00 0.00 N ATOM 118 CA ALA A 11 15.242 2.723 -1.907 1.00 0.00 C ATOM 119 C ALA A 11 14.622 2.753 -3.300 1.00 0.00 C ATOM 120 O ALA A 11 15.176 2.205 -4.253 1.00 0.00 O ATOM 121 CB ALA A 11 16.543 1.920 -1.939 1.00 0.00 C ATOM 0 HA ALA A 11 15.458 3.745 -1.596 1.00 0.00 H new ATOM 0 HB1 ALA A 11 17.229 2.367 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 11 17.000 1.928 -0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 11 16.329 0.892 -2.232 1.00 0.00 H new ATOM 127 N PRO A 12 13.492 3.391 -3.426 1.00 0.00 N ATOM 128 CA PRO A 12 12.770 3.516 -4.725 1.00 0.00 C ATOM 129 C PRO A 12 13.519 4.417 -5.702 1.00 0.00 C ATOM 130 O PRO A 12 13.177 4.496 -6.881 1.00 0.00 O ATOM 131 CB PRO A 12 11.419 4.124 -4.340 1.00 0.00 C ATOM 132 CG PRO A 12 11.645 4.814 -3.036 1.00 0.00 C ATOM 133 CD PRO A 12 12.776 4.064 -2.332 1.00 0.00 C ATOM 0 HA PRO A 12 12.672 2.558 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 12 11.074 4.825 -5.100 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.654 3.353 -4.248 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.912 5.859 -3.192 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.739 4.804 -2.431 1.00 0.00 H new ATOM 0 HD2 PRO A 12 13.429 4.746 -1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.389 3.347 -1.608 1.00 0.00 H new ATOM 153 N ASN A 14 16.462 6.439 -3.909 1.00 0.00 N ATOM 154 CA ASN A 14 17.239 7.214 -2.951 1.00 0.00 C ATOM 155 C ASN A 14 18.499 6.456 -2.540 1.00 0.00 C ATOM 156 O ASN A 14 19.304 6.955 -1.754 1.00 0.00 O ATOM 157 CB ASN A 14 16.390 7.506 -1.712 1.00 0.00 C ATOM 158 CG ASN A 14 17.280 7.989 -0.573 1.00 0.00 C ATOM 159 OD1 ASN A 14 17.991 8.983 -0.717 1.00 0.00 O ATOM 160 ND2 ASN A 14 17.284 7.337 0.558 1.00 0.00 N ATOM 0 HA ASN A 14 17.533 8.152 -3.423 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.640 8.262 -1.945 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.853 6.607 -1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 14 17.878 7.651 1.326 1.00 0.00 H new ATOM 0 HD22 ASN A 14 16.693 6.513 0.674 1.00 0.00 H new ATOM 167 N ASP A 15 18.660 5.246 -3.071 1.00 0.00 N ATOM 168 CA ASP A 15 19.825 4.431 -2.740 1.00 0.00 C ATOM 169 C ASP A 15 20.022 3.320 -3.770 1.00 0.00 C ATOM 170 O ASP A 15 19.212 3.150 -4.682 1.00 0.00 O ATOM 171 CB ASP A 15 19.648 3.813 -1.351 1.00 0.00 C ATOM 172 CG ASP A 15 21.002 3.409 -0.779 1.00 0.00 C ATOM 173 OD1 ASP A 15 21.994 3.599 -1.463 1.00 0.00 O ATOM 174 OD2 ASP A 15 21.028 2.915 0.337 1.00 0.00 O1- ATOM 0 H ASP A 15 18.007 4.813 -3.724 1.00 0.00 H new ATOM 0 HA ASP A 15 20.705 5.074 -2.747 1.00 0.00 H new ATOM 0 HB2 ASP A 15 19.163 4.527 -0.686 1.00 0.00 H new ATOM 0 HB3 ASP A 15 18.996 2.941 -1.413 1.00 0.00 H new ATOM 179 N TYR A 16 21.105 2.564 -3.610 1.00 0.00 N ATOM 180 CA TYR A 16 21.412 1.464 -4.519 1.00 0.00 C ATOM 181 C TYR A 16 21.442 1.947 -5.966 1.00 0.00 C ATOM 182 O TYR A 16 22.511 2.197 -6.523 1.00 0.00 O ATOM 183 CB TYR A 16 20.367 0.358 -4.370 1.00 0.00 C ATOM 184 CG TYR A 16 20.800 -0.858 -5.154 1.00 0.00 C ATOM 185 CD1 TYR A 16 21.709 -1.762 -4.592 1.00 0.00 C ATOM 186 CD2 TYR A 16 20.292 -1.084 -6.439 1.00 0.00 C ATOM 187 CE1 TYR A 16 22.110 -2.892 -5.315 1.00 0.00 C ATOM 188 CE2 TYR A 16 20.694 -2.214 -7.162 1.00 0.00 C ATOM 189 CZ TYR A 16 21.603 -3.118 -6.599 1.00 0.00 C ATOM 190 OH TYR A 16 21.997 -4.232 -7.311 1.00 0.00 O ATOM 0 H TYR A 16 21.784 2.693 -2.860 1.00 0.00 H new ATOM 0 HA TYR A 16 22.397 1.073 -4.262 1.00 0.00 H new ATOM 0 HB2 TYR A 16 20.244 0.100 -3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 16 19.399 0.708 -4.728 1.00 0.00 H new ATOM 0 HD1 TYR A 16 22.101 -1.588 -3.601 1.00 0.00 H new ATOM 0 HD2 TYR A 16 19.590 -0.387 -6.873 1.00 0.00 H new ATOM 0 HE1 TYR A 16 22.811 -3.590 -4.881 1.00 0.00 H new ATOM 0 HE2 TYR A 16 20.303 -2.388 -8.154 1.00 0.00 H new ATOM 0 HH TYR A 16 21.550 -4.238 -8.183 1.00 0.00 H new ATOM 200 N LYS A 17 20.265 2.077 -6.571 1.00 0.00 N ATOM 201 CA LYS A 17 20.180 2.531 -7.954 1.00 0.00 C ATOM 202 C LYS A 17 19.544 3.914 -8.030 1.00 0.00 C ATOM 203 O LYS A 17 18.479 4.084 -8.623 1.00 0.00 O ATOM 204 CB LYS A 17 19.357 1.545 -8.785 1.00 0.00 C ATOM 205 CG LYS A 17 20.123 1.195 -10.062 1.00 0.00 C ATOM 206 CD LYS A 17 19.380 0.093 -10.820 1.00 0.00 C ATOM 207 CE LYS A 17 19.480 -1.218 -10.039 1.00 0.00 C ATOM 208 NZ LYS A 17 18.937 -2.332 -10.867 1.00 0.00 N1+ ATOM 0 H LYS A 17 19.367 1.877 -6.131 1.00 0.00 H new ATOM 0 HA LYS A 17 21.192 2.586 -8.355 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.159 0.642 -8.207 1.00 0.00 H new ATOM 0 HB3 LYS A 17 18.390 1.982 -9.036 1.00 0.00 H new ATOM 0 HG2 LYS A 17 20.224 2.079 -10.692 1.00 0.00 H new ATOM 0 HG3 LYS A 17 21.131 0.864 -9.814 1.00 0.00 H new ATOM 0 HD2 LYS A 17 18.334 0.370 -10.954 1.00 0.00 H new ATOM 0 HD3 LYS A 17 19.807 -0.030 -11.815 1.00 0.00 H new ATOM 0 HE2 LYS A 17 20.519 -1.419 -9.776 1.00 0.00 H new ATOM 0 HE3 LYS A 17 18.924 -1.141 -9.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 19.005 -3.224 -10.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.941 -2.140 -11.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 19.486 -2.410 -11.747 1.00 0.00 H new ATOM 222 N CYS A 18 20.204 4.898 -7.431 1.00 0.00 N ATOM 223 CA CYS A 18 19.695 6.264 -7.443 1.00 0.00 C ATOM 224 C CYS A 18 20.833 7.260 -7.247 1.00 0.00 C ATOM 225 O CYS A 18 21.732 7.036 -6.437 1.00 0.00 O ATOM 226 CB CYS A 18 18.656 6.447 -6.337 1.00 0.00 C ATOM 227 SG CYS A 18 17.839 4.867 -6.005 1.00 0.00 S ATOM 0 H CYS A 18 21.087 4.777 -6.934 1.00 0.00 H new ATOM 0 HA CYS A 18 19.228 6.449 -8.410 1.00 0.00 H new ATOM 0 HB2 CYS A 18 19.136 6.817 -5.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 17.920 7.193 -6.636 1.00 0.00 H new ATOM 0 HG CYS A 18 18.670 4.066 -5.408 1.00 0.00 H new ATOM 244 N LYS A 20 21.358 9.168 -5.517 1.00 0.00 N ATOM 245 CA LYS A 20 21.645 9.287 -4.092 1.00 0.00 C ATOM 246 C LYS A 20 21.708 7.906 -3.446 1.00 0.00 C ATOM 247 O LYS A 20 20.731 7.158 -3.463 1.00 0.00 O ATOM 248 CB LYS A 20 20.560 10.123 -3.408 1.00 0.00 C ATOM 249 CG LYS A 20 20.550 11.532 -4.004 1.00 0.00 C ATOM 250 CD LYS A 20 21.877 12.226 -3.694 1.00 0.00 C ATOM 251 CE LYS A 20 21.871 13.633 -4.293 1.00 0.00 C ATOM 252 NZ LYS A 20 23.157 14.315 -3.974 1.00 0.00 N1+ ATOM 0 HA LYS A 20 22.610 9.779 -3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 20 19.586 9.653 -3.542 1.00 0.00 H new ATOM 0 HB3 LYS A 20 20.746 10.172 -2.335 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.397 11.481 -5.082 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.721 12.107 -3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.028 12.279 -2.616 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.706 11.649 -4.104 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.734 13.579 -5.373 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.034 14.206 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 23.153 15.272 -4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 23.270 14.379 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.947 13.771 -4.376 1.00 0.00 H new ATOM 266 N GLY A 21 22.863 7.575 -2.877 1.00 0.00 N ATOM 267 CA GLY A 21 23.039 6.280 -2.228 1.00 0.00 C ATOM 268 C GLY A 21 24.277 6.279 -1.336 1.00 0.00 C ATOM 269 O GLY A 21 25.391 6.042 -1.803 1.00 0.00 O ATOM 0 H GLY A 21 23.684 8.179 -2.852 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.157 6.045 -1.632 1.00 0.00 H new ATOM 0 HA3 GLY A 21 23.130 5.500 -2.984 1.00 0.00 H new ATOM 273 N ARG A 22 24.073 6.546 -0.050 1.00 0.00 N ATOM 274 CA ARG A 22 25.179 6.573 0.901 1.00 0.00 C ATOM 275 C ARG A 22 25.825 5.196 1.017 1.00 0.00 C ATOM 276 O ARG A 22 27.050 5.075 1.053 1.00 0.00 O ATOM 277 CB ARG A 22 24.674 7.020 2.274 1.00 0.00 C ATOM 278 CG ARG A 22 25.854 7.133 3.241 1.00 0.00 C ATOM 279 CD ARG A 22 25.350 7.598 4.608 1.00 0.00 C ATOM 280 NE ARG A 22 24.458 6.597 5.185 1.00 0.00 N ATOM 281 CZ ARG A 22 24.932 5.579 5.896 1.00 0.00 C ATOM 282 NH1 ARG A 22 26.218 5.455 6.086 1.00 0.00 N1+ ATOM 283 NH2 ARG A 22 24.111 4.703 6.406 1.00 0.00 N ATOM 0 H ARG A 22 23.159 6.746 0.356 1.00 0.00 H new ATOM 0 HA ARG A 22 25.926 7.280 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.165 7.980 2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 22 23.945 6.305 2.655 1.00 0.00 H new ATOM 0 HG2 ARG A 22 26.355 6.169 3.335 1.00 0.00 H new ATOM 0 HG3 ARG A 22 26.589 7.838 2.853 1.00 0.00 H new ATOM 0 HD2 ARG A 22 26.194 7.771 5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 22 24.825 8.548 4.506 1.00 0.00 H new ATOM 0 HE ARG A 22 23.452 6.680 5.040 1.00 0.00 H new ATOM 0 HH11 ARG A 22 26.861 6.140 5.688 1.00 0.00 H new ATOM 0 HH12 ARG A 22 26.580 4.673 6.632 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.106 4.800 6.259 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.474 3.921 6.952 1.00 0.00 H new ATOM 297 N GLY A 23 24.993 4.160 1.079 1.00 0.00 N ATOM 298 CA GLY A 23 25.492 2.794 1.195 1.00 0.00 C ATOM 299 C GLY A 23 26.489 2.476 0.085 1.00 0.00 C ATOM 300 O GLY A 23 27.431 3.231 -0.153 1.00 0.00 O ATOM 0 H GLY A 23 23.976 4.240 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 23 25.969 2.659 2.166 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.658 2.094 1.150 1.00 0.00 H new ATOM 304 N PRO A 24 26.296 1.374 -0.591 1.00 0.00 N ATOM 305 CA PRO A 24 27.195 0.938 -1.701 1.00 0.00 C ATOM 306 C PRO A 24 27.380 2.026 -2.755 1.00 0.00 C ATOM 307 O PRO A 24 28.472 2.200 -3.296 1.00 0.00 O ATOM 308 CB PRO A 24 26.479 -0.277 -2.298 1.00 0.00 C ATOM 309 CG PRO A 24 25.590 -0.789 -1.214 1.00 0.00 C ATOM 310 CD PRO A 24 25.199 0.420 -0.368 1.00 0.00 C ATOM 0 HA PRO A 24 28.200 0.714 -1.344 1.00 0.00 H new ATOM 0 HB2 PRO A 24 25.902 0.002 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 24 27.193 -1.038 -2.612 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.707 -1.272 -1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 24 26.105 -1.535 -0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 24 24.240 0.833 -0.680 1.00 0.00 H new ATOM 0 HD3 PRO A 24 25.105 0.157 0.686 1.00 0.00 H new ATOM 318 N GLY A 25 26.306 2.755 -3.043 1.00 0.00 N ATOM 319 CA GLY A 25 26.365 3.821 -4.036 1.00 0.00 C ATOM 320 C GLY A 25 25.441 3.523 -5.210 1.00 0.00 C ATOM 321 O GLY A 25 24.346 2.989 -5.031 1.00 0.00 O ATOM 0 H GLY A 25 25.393 2.629 -2.607 1.00 0.00 H new ATOM 0 HA2 GLY A 25 26.081 4.768 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 25 27.389 3.934 -4.393 1.00 0.00 H new ATOM 325 N GLY A 26 25.886 3.874 -6.412 1.00 0.00 N ATOM 326 CA GLY A 26 25.088 3.641 -7.610 1.00 0.00 C ATOM 327 C GLY A 26 24.142 4.809 -7.862 1.00 0.00 C ATOM 328 O GLY A 26 23.867 5.601 -6.960 1.00 0.00 O ATOM 0 H GLY A 26 26.789 4.318 -6.582 1.00 0.00 H new ATOM 0 HA2 GLY A 26 25.744 3.506 -8.470 1.00 0.00 H new ATOM 0 HA3 GLY A 26 24.515 2.720 -7.498 1.00 0.00 H new ATOM 332 N CYS A 27 23.643 4.911 -9.089 1.00 0.00 N ATOM 333 CA CYS A 27 22.726 5.990 -9.436 1.00 0.00 C ATOM 334 C CYS A 27 21.428 5.428 -10.007 1.00 0.00 C ATOM 335 O CYS A 27 21.327 4.232 -10.281 1.00 0.00 O ATOM 336 CB CYS A 27 23.370 6.930 -10.455 1.00 0.00 C ATOM 337 SG CYS A 27 22.533 8.534 -10.394 1.00 0.00 S ATOM 0 H CYS A 27 23.855 4.268 -9.852 1.00 0.00 H new ATOM 0 HA CYS A 27 22.500 6.548 -8.528 1.00 0.00 H new ATOM 0 HB2 CYS A 27 24.431 7.051 -10.237 1.00 0.00 H new ATOM 0 HB3 CYS A 27 23.297 6.506 -11.456 1.00 0.00 H new ATOM 0 HG CYS A 27 23.077 9.340 -11.257 1.00 0.00 H new