USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 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 Set 1.1: A 5 SER OG : rot -115:sc= 0.794 USER MOD Set 1.2: A 27 THR OG1 : rot 65:sc= 0.856 USER MOD Single : A 3 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.807) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.286 X(o=-0.29,f=0) USER MOD Single : A 14 GLN : amide:sc= -3.36! C(o=-3.4!,f=-3.3!) USER MOD Single : A 15 ASN : amide:sc= -0.0418 X(o=-0.042,f=-0.042) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 5.860 -2.405 7.774 1.00 0.00 N ATOM 28 CA CYS A 2 4.595 -1.803 7.273 1.00 0.00 C ATOM 29 C CYS A 2 4.903 -0.615 6.358 1.00 0.00 C ATOM 30 O CYS A 2 6.002 -0.095 6.352 1.00 0.00 O ATOM 31 CB CYS A 2 3.830 -1.385 8.537 1.00 0.00 C ATOM 32 SG CYS A 2 4.136 0.354 8.967 1.00 0.00 S ATOM 0 HA CYS A 2 4.003 -2.492 6.671 1.00 0.00 H new ATOM 0 HB2 CYS A 2 2.762 -1.539 8.383 1.00 0.00 H new ATOM 0 HB3 CYS A 2 4.127 -2.023 9.369 1.00 0.00 H new ATOM 37 N LYS A 3 3.948 -0.181 5.584 1.00 0.00 N ATOM 38 CA LYS A 3 4.203 0.970 4.676 1.00 0.00 C ATOM 39 C LYS A 3 3.476 2.219 5.168 1.00 0.00 C ATOM 40 O LYS A 3 2.319 2.174 5.541 1.00 0.00 O ATOM 41 CB LYS A 3 3.661 0.538 3.313 1.00 0.00 C ATOM 42 CG LYS A 3 4.822 0.095 2.423 1.00 0.00 C ATOM 43 CD LYS A 3 4.391 -1.106 1.580 1.00 0.00 C ATOM 44 CE LYS A 3 5.631 -1.867 1.104 1.00 0.00 C ATOM 45 NZ LYS A 3 5.856 -2.934 2.124 1.00 0.00 N ATOM 0 H LYS A 3 3.007 -0.572 5.541 1.00 0.00 H new ATOM 0 HA LYS A 3 5.263 1.222 4.633 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.949 -0.278 3.434 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.123 1.363 2.845 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.131 0.915 1.775 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.684 -0.168 3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.750 -1.764 2.167 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.806 -0.771 0.724 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.473 -2.296 0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.494 -1.205 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.874 -3.136 2.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.500 -2.613 3.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.351 -3.798 1.840 1.00 0.00 H new ATOM 59 N GLN A 4 4.145 3.339 5.156 1.00 0.00 N ATOM 60 CA GLN A 4 3.500 4.598 5.599 1.00 0.00 C ATOM 61 C GLN A 4 2.158 4.743 4.897 1.00 0.00 C ATOM 62 O GLN A 4 2.087 4.701 3.692 1.00 0.00 O ATOM 63 CB GLN A 4 4.455 5.687 5.128 1.00 0.00 C ATOM 64 CG GLN A 4 4.047 7.034 5.727 1.00 0.00 C ATOM 65 CD GLN A 4 4.898 7.313 6.968 1.00 0.00 C ATOM 66 OE1 GLN A 4 6.034 7.730 6.858 1.00 0.00 O ATOM 67 NE2 GLN A 4 4.395 7.099 8.154 1.00 0.00 N ATOM 0 H GLN A 4 5.115 3.432 4.856 1.00 0.00 H new ATOM 0 HA GLN A 4 3.319 4.637 6.673 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.475 5.441 5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.445 5.745 4.040 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.183 7.828 4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 4 2.990 7.022 5.992 1.00 0.00 H new ATOM 0 HE21 GLN A 4 3.442 6.749 8.248 1.00 0.00 H new ATOM 0 HE22 GLN A 4 4.956 7.282 8.986 1.00 0.00 H new ATOM 76 N SER A 5 1.091 4.907 5.617 1.00 0.00 N ATOM 77 CA SER A 5 -0.217 5.043 4.927 1.00 0.00 C ATOM 78 C SER A 5 -0.131 6.155 3.883 1.00 0.00 C ATOM 79 O SER A 5 -0.273 7.324 4.183 1.00 0.00 O ATOM 80 CB SER A 5 -1.225 5.386 6.023 1.00 0.00 C ATOM 81 OG SER A 5 -2.113 4.291 6.205 1.00 0.00 O ATOM 0 H SER A 5 1.064 4.953 6.636 1.00 0.00 H new ATOM 0 HA SER A 5 -0.510 4.134 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.705 5.606 6.955 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.784 6.281 5.751 1.00 0.00 H new ATOM 0 HG SER A 5 -3.021 4.561 5.954 1.00 0.00 H new ATOM 87 N GLY A 6 0.108 5.787 2.657 1.00 0.00 N ATOM 88 CA GLY A 6 0.217 6.804 1.573 1.00 0.00 C ATOM 89 C GLY A 6 1.454 6.510 0.717 1.00 0.00 C ATOM 90 O GLY A 6 1.781 7.249 -0.189 1.00 0.00 O ATOM 0 H GLY A 6 0.233 4.820 2.356 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.679 6.787 0.953 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.289 7.803 2.003 1.00 0.00 H new ATOM 94 N GLU A 7 2.141 5.431 0.989 1.00 0.00 N ATOM 95 CA GLU A 7 3.350 5.092 0.180 1.00 0.00 C ATOM 96 C GLU A 7 2.930 4.311 -1.055 1.00 0.00 C ATOM 97 O GLU A 7 1.765 4.157 -1.330 1.00 0.00 O ATOM 98 CB GLU A 7 4.219 4.226 1.091 1.00 0.00 C ATOM 99 CG GLU A 7 5.207 5.114 1.852 1.00 0.00 C ATOM 100 CD GLU A 7 6.535 5.165 1.097 1.00 0.00 C ATOM 101 OE1 GLU A 7 6.662 5.996 0.213 1.00 0.00 O ATOM 102 OE2 GLU A 7 7.406 4.371 1.417 1.00 0.00 O ATOM 0 H GLU A 7 1.918 4.771 1.734 1.00 0.00 H new ATOM 0 HA GLU A 7 3.887 5.978 -0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.592 3.676 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 7 4.759 3.487 0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.800 6.119 1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.363 4.723 2.857 1.00 0.00 H new ATOM 109 N MET A 8 3.870 3.813 -1.794 1.00 0.00 N ATOM 110 CA MET A 8 3.516 3.027 -3.013 1.00 0.00 C ATOM 111 C MET A 8 3.197 1.585 -2.616 1.00 0.00 C ATOM 112 O MET A 8 3.950 0.951 -1.905 1.00 0.00 O ATOM 113 CB MET A 8 4.757 3.084 -3.901 1.00 0.00 C ATOM 114 CG MET A 8 4.647 4.278 -4.853 1.00 0.00 C ATOM 115 SD MET A 8 5.851 5.543 -4.377 1.00 0.00 S ATOM 116 CE MET A 8 7.277 4.817 -5.218 1.00 0.00 C ATOM 0 H MET A 8 4.869 3.912 -1.614 1.00 0.00 H new ATOM 0 HA MET A 8 2.640 3.422 -3.528 1.00 0.00 H new ATOM 0 HB2 MET A 8 5.653 3.176 -3.287 1.00 0.00 H new ATOM 0 HB3 MET A 8 4.854 2.159 -4.470 1.00 0.00 H new ATOM 0 HG2 MET A 8 4.828 3.957 -5.879 1.00 0.00 H new ATOM 0 HG3 MET A 8 3.639 4.690 -4.821 1.00 0.00 H new ATOM 0 HE1 MET A 8 8.153 5.445 -5.056 1.00 0.00 H new ATOM 0 HE2 MET A 8 7.466 3.820 -4.819 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.073 4.747 -6.286 1.00 0.00 H new ATOM 126 N CYS A 9 2.079 1.063 -3.046 1.00 0.00 N ATOM 127 CA CYS A 9 1.730 -0.334 -2.653 1.00 0.00 C ATOM 128 C CYS A 9 1.138 -1.113 -3.822 1.00 0.00 C ATOM 129 O CYS A 9 1.108 -0.658 -4.949 1.00 0.00 O ATOM 130 CB CYS A 9 0.684 -0.170 -1.562 1.00 0.00 C ATOM 131 SG CYS A 9 -0.744 0.687 -2.258 1.00 0.00 S ATOM 0 H CYS A 9 1.401 1.535 -3.644 1.00 0.00 H new ATOM 0 HA CYS A 9 2.609 -0.890 -2.327 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.388 -1.144 -1.172 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.095 0.396 -0.726 1.00 0.00 H new ATOM 136 N ASN A 10 0.664 -2.293 -3.542 1.00 0.00 N ATOM 137 CA ASN A 10 0.060 -3.143 -4.609 1.00 0.00 C ATOM 138 C ASN A 10 -1.324 -3.631 -4.170 1.00 0.00 C ATOM 139 O ASN A 10 -1.682 -3.546 -3.014 1.00 0.00 O ATOM 140 CB ASN A 10 1.017 -4.326 -4.756 1.00 0.00 C ATOM 141 CG ASN A 10 1.854 -4.157 -6.025 1.00 0.00 C ATOM 142 OD1 ASN A 10 2.012 -5.085 -6.791 1.00 0.00 O ATOM 143 ND2 ASN A 10 2.397 -2.999 -6.282 1.00 0.00 N ATOM 0 H ASN A 10 0.668 -2.711 -2.611 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.072 -2.602 -5.546 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.669 -4.389 -3.885 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.454 -5.258 -4.802 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.954 -2.873 -7.127 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.264 -2.219 -5.638 1.00 0.00 H new ATOM 150 N LEU A 11 -2.106 -4.149 -5.076 1.00 0.00 N ATOM 151 CA LEU A 11 -3.457 -4.643 -4.685 1.00 0.00 C ATOM 152 C LEU A 11 -3.348 -6.052 -4.099 1.00 0.00 C ATOM 153 O LEU A 11 -4.258 -6.545 -3.464 1.00 0.00 O ATOM 154 CB LEU A 11 -4.282 -4.654 -5.973 1.00 0.00 C ATOM 155 CG LEU A 11 -3.526 -5.407 -7.069 1.00 0.00 C ATOM 156 CD1 LEU A 11 -4.495 -6.330 -7.810 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.928 -4.399 -8.054 1.00 0.00 C ATOM 0 H LEU A 11 -1.871 -4.251 -6.063 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.919 -4.014 -3.924 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.247 -5.128 -5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.484 -3.632 -6.295 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.727 -6.000 -6.623 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.959 -6.868 -8.592 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.926 -7.044 -7.108 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.292 -5.736 -8.259 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.388 -4.932 -8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.728 -3.809 -8.502 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.241 -3.737 -7.526 1.00 0.00 H new ATOM 169 N LEU A 12 -2.237 -6.705 -4.309 1.00 0.00 N ATOM 170 CA LEU A 12 -2.066 -8.082 -3.766 1.00 0.00 C ATOM 171 C LEU A 12 -0.863 -8.134 -2.819 1.00 0.00 C ATOM 172 O LEU A 12 -0.942 -8.661 -1.728 1.00 0.00 O ATOM 173 CB LEU A 12 -1.813 -8.959 -4.990 1.00 0.00 C ATOM 174 CG LEU A 12 -3.143 -9.284 -5.671 1.00 0.00 C ATOM 175 CD1 LEU A 12 -2.930 -9.383 -7.182 1.00 0.00 C ATOM 176 CD2 LEU A 12 -3.670 -10.618 -5.141 1.00 0.00 C ATOM 0 H LEU A 12 -1.440 -6.344 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.935 -8.410 -3.196 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.151 -8.445 -5.688 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.310 -9.879 -4.693 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.865 -8.496 -5.458 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.877 -9.615 -7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.551 -8.433 -7.559 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.209 -10.172 -7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.618 -10.853 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.948 -11.406 -5.356 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.820 -10.548 -4.064 1.00 0.00 H new ATOM 188 N ASP A 13 0.252 -7.597 -3.233 1.00 0.00 N ATOM 189 CA ASP A 13 1.460 -7.620 -2.362 1.00 0.00 C ATOM 190 C ASP A 13 1.542 -6.339 -1.526 1.00 0.00 C ATOM 191 O ASP A 13 2.608 -5.797 -1.307 1.00 0.00 O ATOM 192 CB ASP A 13 2.638 -7.704 -3.334 1.00 0.00 C ATOM 193 CG ASP A 13 2.450 -8.905 -4.264 1.00 0.00 C ATOM 194 OD1 ASP A 13 1.756 -8.757 -5.257 1.00 0.00 O ATOM 195 OD2 ASP A 13 3.004 -9.951 -3.968 1.00 0.00 O ATOM 0 H ASP A 13 0.378 -7.143 -4.138 1.00 0.00 H new ATOM 0 HA ASP A 13 1.447 -8.452 -1.658 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.707 -6.786 -3.918 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.573 -7.802 -2.781 1.00 0.00 H new ATOM 200 N GLN A 14 0.426 -5.850 -1.056 1.00 0.00 N ATOM 201 CA GLN A 14 0.445 -4.609 -0.232 1.00 0.00 C ATOM 202 C GLN A 14 0.680 -4.951 1.244 1.00 0.00 C ATOM 203 O GLN A 14 0.402 -6.043 1.694 1.00 0.00 O ATOM 204 CB GLN A 14 -0.937 -3.968 -0.462 1.00 0.00 C ATOM 205 CG GLN A 14 -1.520 -3.419 0.850 1.00 0.00 C ATOM 206 CD GLN A 14 -2.057 -4.577 1.695 1.00 0.00 C ATOM 207 OE1 GLN A 14 -1.815 -4.639 2.884 1.00 0.00 O ATOM 208 NE2 GLN A 14 -2.780 -5.504 1.127 1.00 0.00 N ATOM 0 H GLN A 14 -0.497 -6.257 -1.207 1.00 0.00 H new ATOM 0 HA GLN A 14 1.250 -3.928 -0.509 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.850 -3.161 -1.190 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.618 -4.707 -0.885 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.752 -2.877 1.403 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.320 -2.710 0.636 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.983 -5.452 0.129 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.142 -6.280 1.681 1.00 0.00 H new ATOM 217 N ASN A 15 1.181 -4.011 1.992 1.00 0.00 N ATOM 218 CA ASN A 15 1.434 -4.251 3.438 1.00 0.00 C ATOM 219 C ASN A 15 1.301 -2.934 4.202 1.00 0.00 C ATOM 220 O ASN A 15 2.075 -2.638 5.091 1.00 0.00 O ATOM 221 CB ASN A 15 2.869 -4.771 3.511 1.00 0.00 C ATOM 222 CG ASN A 15 2.865 -6.299 3.463 1.00 0.00 C ATOM 223 OD1 ASN A 15 2.517 -6.948 4.429 1.00 0.00 O ATOM 224 ND2 ASN A 15 3.240 -6.907 2.369 1.00 0.00 N ATOM 0 H ASN A 15 1.428 -3.078 1.661 1.00 0.00 H new ATOM 0 HA ASN A 15 0.729 -4.957 3.877 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.453 -4.373 2.681 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.345 -4.427 4.430 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.240 -7.926 2.326 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.532 -6.363 1.558 1.00 0.00 H new ATOM 231 N CYS A 16 0.327 -2.134 3.857 1.00 0.00 N ATOM 232 CA CYS A 16 0.155 -0.835 4.563 1.00 0.00 C ATOM 233 C CYS A 16 0.289 -1.051 6.069 1.00 0.00 C ATOM 234 O CYS A 16 0.201 -2.160 6.558 1.00 0.00 O ATOM 235 CB CYS A 16 -1.255 -0.345 4.225 1.00 0.00 C ATOM 236 SG CYS A 16 -1.527 -0.379 2.431 1.00 0.00 S ATOM 0 H CYS A 16 -0.353 -2.324 3.121 1.00 0.00 H new ATOM 0 HA CYS A 16 0.907 -0.108 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.994 -0.973 4.723 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.394 0.669 4.601 1.00 0.00 H new ATOM 241 N CYS A 17 0.508 -0.003 6.806 1.00 0.00 N ATOM 242 CA CYS A 17 0.658 -0.145 8.278 1.00 0.00 C ATOM 243 C CYS A 17 -0.692 -0.423 8.941 1.00 0.00 C ATOM 244 O CYS A 17 -0.772 -1.154 9.908 1.00 0.00 O ATOM 245 CB CYS A 17 1.233 1.192 8.746 1.00 0.00 C ATOM 246 SG CYS A 17 2.495 0.899 10.013 1.00 0.00 S ATOM 0 H CYS A 17 0.590 0.950 6.452 1.00 0.00 H new ATOM 0 HA CYS A 17 1.303 -0.982 8.544 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.668 1.728 7.902 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.438 1.821 9.148 1.00 0.00 H new ATOM 251 N ASP A 18 -1.753 0.145 8.444 1.00 0.00 N ATOM 252 CA ASP A 18 -3.077 -0.113 9.082 1.00 0.00 C ATOM 253 C ASP A 18 -4.237 0.225 8.139 1.00 0.00 C ATOM 254 O ASP A 18 -5.189 0.867 8.536 1.00 0.00 O ATOM 255 CB ASP A 18 -3.103 0.805 10.302 1.00 0.00 C ATOM 256 CG ASP A 18 -3.015 2.262 9.845 1.00 0.00 C ATOM 257 OD1 ASP A 18 -1.979 2.636 9.321 1.00 0.00 O ATOM 258 OD2 ASP A 18 -3.985 2.979 10.028 1.00 0.00 O ATOM 0 H ASP A 18 -1.765 0.768 7.636 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.197 -1.165 9.340 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.019 0.646 10.871 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.271 0.570 10.965 1.00 0.00 H new ATOM 263 N GLY A 19 -4.187 -0.198 6.905 1.00 0.00 N ATOM 264 CA GLY A 19 -5.312 0.117 5.987 1.00 0.00 C ATOM 265 C GLY A 19 -5.318 -0.861 4.813 1.00 0.00 C ATOM 266 O GLY A 19 -5.505 -2.049 4.974 1.00 0.00 O ATOM 0 H GLY A 19 -3.425 -0.741 6.499 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.258 0.058 6.525 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.217 1.139 5.619 1.00 0.00 H new ATOM 270 N TYR A 20 -5.124 -0.351 3.636 1.00 0.00 N ATOM 271 CA TYR A 20 -5.127 -1.205 2.416 1.00 0.00 C ATOM 272 C TYR A 20 -4.393 -0.505 1.282 1.00 0.00 C ATOM 273 O TYR A 20 -3.917 0.601 1.422 1.00 0.00 O ATOM 274 CB TYR A 20 -6.600 -1.351 2.045 1.00 0.00 C ATOM 275 CG TYR A 20 -7.108 -2.713 2.455 1.00 0.00 C ATOM 276 CD1 TYR A 20 -7.570 -2.931 3.757 1.00 0.00 C ATOM 277 CD2 TYR A 20 -7.127 -3.756 1.522 1.00 0.00 C ATOM 278 CE1 TYR A 20 -8.045 -4.194 4.128 1.00 0.00 C ATOM 279 CE2 TYR A 20 -7.603 -5.019 1.891 1.00 0.00 C ATOM 280 CZ TYR A 20 -8.064 -5.237 3.195 1.00 0.00 C ATOM 281 OH TYR A 20 -8.535 -6.482 3.559 1.00 0.00 O ATOM 0 H TYR A 20 -4.960 0.640 3.461 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.636 -2.163 2.589 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -7.185 -0.573 2.536 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -6.727 -1.215 0.971 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -7.560 -2.125 4.476 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.774 -3.586 0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.397 -4.364 5.135 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -7.615 -5.824 1.171 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.480 -7.090 2.792 1.00 0.00 H new ATOM 291 N CYS A 21 -4.322 -1.132 0.147 1.00 0.00 N ATOM 292 CA CYS A 21 -3.648 -0.485 -1.007 1.00 0.00 C ATOM 293 C CYS A 21 -4.680 -0.162 -2.079 1.00 0.00 C ATOM 294 O CYS A 21 -5.244 -1.043 -2.697 1.00 0.00 O ATOM 295 CB CYS A 21 -2.646 -1.502 -1.536 1.00 0.00 C ATOM 296 SG CYS A 21 -1.861 -0.814 -3.007 1.00 0.00 S ATOM 0 H CYS A 21 -4.700 -2.062 -0.032 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.155 0.444 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.897 -1.727 -0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.148 -2.439 -1.777 1.00 0.00 H new ATOM 301 N ILE A 22 -4.938 1.091 -2.308 1.00 0.00 N ATOM 302 CA ILE A 22 -5.942 1.454 -3.345 1.00 0.00 C ATOM 303 C ILE A 22 -5.248 2.200 -4.481 1.00 0.00 C ATOM 304 O ILE A 22 -4.362 2.998 -4.256 1.00 0.00 O ATOM 305 CB ILE A 22 -7.006 2.332 -2.652 1.00 0.00 C ATOM 306 CG1 ILE A 22 -6.492 2.877 -1.302 1.00 0.00 C ATOM 307 CG2 ILE A 22 -8.257 1.485 -2.406 1.00 0.00 C ATOM 308 CD1 ILE A 22 -7.670 3.386 -0.466 1.00 0.00 C ATOM 0 H ILE A 22 -4.501 1.877 -1.826 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.418 0.574 -3.779 1.00 0.00 H new ATOM 0 HB ILE A 22 -7.232 3.180 -3.298 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.962 2.093 -0.761 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.780 3.684 -1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.018 2.093 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -8.642 1.119 -3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.003 0.638 -1.768 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.302 3.769 0.486 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -8.181 4.183 -1.005 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -8.366 2.568 -0.283 1.00 0.00 H new ATOM 320 N VAL A 23 -5.623 1.920 -5.702 1.00 0.00 N ATOM 321 CA VAL A 23 -4.968 2.585 -6.864 1.00 0.00 C ATOM 322 C VAL A 23 -3.481 2.206 -6.897 1.00 0.00 C ATOM 323 O VAL A 23 -3.090 1.261 -7.553 1.00 0.00 O ATOM 324 CB VAL A 23 -5.162 4.090 -6.644 1.00 0.00 C ATOM 325 CG1 VAL A 23 -4.555 4.863 -7.816 1.00 0.00 C ATOM 326 CG2 VAL A 23 -6.659 4.399 -6.558 1.00 0.00 C ATOM 0 H VAL A 23 -6.358 1.256 -5.944 1.00 0.00 H new ATOM 0 HA VAL A 23 -5.395 2.279 -7.819 1.00 0.00 H new ATOM 0 HB VAL A 23 -4.669 4.387 -5.718 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -4.694 5.932 -7.658 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.490 4.642 -7.885 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.048 4.566 -8.742 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -6.801 5.468 -6.402 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -7.146 4.100 -7.486 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.097 3.849 -5.725 1.00 0.00 H new ATOM 336 N LEU A 24 -2.653 2.922 -6.187 1.00 0.00 N ATOM 337 CA LEU A 24 -1.196 2.587 -6.171 1.00 0.00 C ATOM 338 C LEU A 24 -0.552 3.139 -4.910 1.00 0.00 C ATOM 339 O LEU A 24 0.648 3.319 -4.843 1.00 0.00 O ATOM 340 CB LEU A 24 -0.610 3.263 -7.412 1.00 0.00 C ATOM 341 CG LEU A 24 -0.488 2.246 -8.545 1.00 0.00 C ATOM 342 CD1 LEU A 24 0.019 2.948 -9.805 1.00 0.00 C ATOM 343 CD2 LEU A 24 0.498 1.150 -8.137 1.00 0.00 C ATOM 0 H LEU A 24 -2.920 3.725 -5.617 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.021 1.511 -6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.247 4.091 -7.721 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.369 3.683 -7.181 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.463 1.802 -8.746 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.107 2.224 -10.615 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.683 3.731 -10.093 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.995 3.391 -9.607 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.587 0.422 -8.944 1.00 0.00 H new ATOM 0 HD22 LEU A 24 1.474 1.594 -7.939 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.136 0.652 -7.237 1.00 0.00 H new ATOM 355 N VAL A 25 -1.331 3.411 -3.907 1.00 0.00 N ATOM 356 CA VAL A 25 -0.744 3.947 -2.667 1.00 0.00 C ATOM 357 C VAL A 25 -1.513 3.461 -1.435 1.00 0.00 C ATOM 358 O VAL A 25 -2.729 3.390 -1.425 1.00 0.00 O ATOM 359 CB VAL A 25 -0.859 5.464 -2.796 1.00 0.00 C ATOM 360 CG1 VAL A 25 0.305 6.003 -3.630 1.00 0.00 C ATOM 361 CG2 VAL A 25 -2.185 5.838 -3.468 1.00 0.00 C ATOM 0 H VAL A 25 -2.343 3.284 -3.897 1.00 0.00 H new ATOM 0 HA VAL A 25 0.287 3.617 -2.538 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.827 5.904 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.218 7.086 -3.719 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.248 5.753 -3.143 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.280 5.554 -4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.256 6.922 -3.555 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.228 5.391 -4.461 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.015 5.467 -2.867 1.00 0.00 H new ATOM 371 N CYS A 26 -0.798 3.139 -0.395 1.00 0.00 N ATOM 372 CA CYS A 26 -1.451 2.675 0.862 1.00 0.00 C ATOM 373 C CYS A 26 -2.284 3.813 1.460 1.00 0.00 C ATOM 374 O CYS A 26 -1.873 4.957 1.464 1.00 0.00 O ATOM 375 CB CYS A 26 -0.295 2.317 1.798 1.00 0.00 C ATOM 376 SG CYS A 26 0.087 0.553 1.653 1.00 0.00 S ATOM 0 H CYS A 26 0.221 3.177 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.120 1.830 0.698 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.584 2.911 1.548 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.560 2.558 2.827 1.00 0.00 H new ATOM 381 N THR A 27 -3.446 3.513 1.969 1.00 0.00 N ATOM 382 CA THR A 27 -4.297 4.582 2.566 1.00 0.00 C ATOM 383 C THR A 27 -3.538 5.295 3.690 1.00 0.00 C ATOM 384 O THR A 27 -3.860 5.052 4.841 1.00 0.00 O ATOM 385 CB THR A 27 -5.518 3.851 3.124 1.00 0.00 C ATOM 386 OG1 THR A 27 -5.139 3.118 4.280 1.00 0.00 O ATOM 387 CG2 THR A 27 -6.069 2.892 2.069 1.00 0.00 C ATOM 388 OXT THR A 27 -2.650 6.071 3.379 1.00 0.00 O ATOM 0 H THR A 27 -3.844 2.574 1.998 1.00 0.00 H new ATOM 0 HA THR A 27 -4.576 5.343 1.838 1.00 0.00 H new ATOM 0 HB THR A 27 -6.287 4.577 3.387 1.00 0.00 H new ATOM 0 HG1 THR A 27 -4.856 3.739 4.983 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.939 2.372 2.469 1.00 0.00 H new ATOM 0 HG22 THR A 27 -6.359 3.455 1.182 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.302 2.164 1.803 1.00 0.00 H new