USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 14 CYS SG : rot 143:sc= 0.0788 USER MOD Set 1.2: A 16 THR OG1 : rot 167:sc= 0.0196 USER MOD Set 1.3: A 17 CYS SG : rot -41:sc= -2.87 USER MOD Set 1.4: A 21 ASN : amide:sc= -3.04! C(o=-5.4!,f=-1.9!) USER MOD Set 1.5: A 28 CYS SG : rot -160:sc= -0.865 USER MOD Set 1.6: A 31 CYS SG : rot -132:sc= -0.174 USER MOD Set 1.7: A 33 THR OG1 : rot 120:sc= 1.45 USER MOD Single : A 11 THR OG1 : rot -35:sc= 0.22 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.13 (180deg=-0.346) USER MOD Single : A 35 LYS NZ :NH3+ -161:sc= -0.0171 (180deg=-0.234) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.769 4.560 7.400 1.00 0.00 N ATOM 109 CA THR A 11 1.595 3.362 7.317 1.00 0.00 C ATOM 110 C THR A 11 0.736 2.103 7.296 1.00 0.00 C ATOM 111 O THR A 11 -0.371 2.087 7.834 1.00 0.00 O ATOM 112 CB THR A 11 2.581 3.277 8.497 1.00 0.00 C ATOM 113 OG1 THR A 11 1.893 3.520 9.729 1.00 0.00 O ATOM 114 CG2 THR A 11 3.709 4.284 8.333 1.00 0.00 C ATOM 0 HA THR A 11 2.158 3.430 6.386 1.00 0.00 H new ATOM 0 HB THR A 11 3.009 2.275 8.512 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.189 4.187 9.585 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.393 4.205 9.178 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.249 4.078 7.409 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.295 5.291 8.294 1.00 0.00 H new ATOM 122 N TRP A 12 1.252 1.051 6.671 1.00 0.00 N ATOM 123 CA TRP A 12 0.531 -0.214 6.580 1.00 0.00 C ATOM 124 C TRP A 12 1.369 -1.359 7.138 1.00 0.00 C ATOM 125 O TRP A 12 2.440 -1.669 6.615 1.00 0.00 O ATOM 126 CB TRP A 12 0.150 -0.504 5.128 1.00 0.00 C ATOM 127 CG TRP A 12 1.335 -0.648 4.221 1.00 0.00 C ATOM 128 CD1 TRP A 12 2.138 0.355 3.756 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.848 -1.864 3.667 1.00 0.00 C ATOM 130 NE1 TRP A 12 3.119 -0.166 2.947 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.964 -1.525 2.877 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.475 -3.208 3.763 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.706 -2.480 2.189 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.213 -4.155 3.079 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.318 -3.788 2.300 1.00 0.00 C ATOM 0 H TRP A 12 2.167 1.048 6.220 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.378 -0.130 7.176 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.441 -1.419 5.091 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.486 0.301 4.759 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.019 1.403 3.990 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.845 0.372 2.475 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.625 -3.501 4.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.558 -2.199 1.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.933 -5.196 3.146 1.00 0.00 H new ATOM 0 HH2 TRP A 12 3.874 -4.552 1.777 1.00 0.00 H new ATOM 146 N ASP A 13 0.875 -1.984 8.202 1.00 0.00 N ATOM 147 CA ASP A 13 1.579 -3.096 8.830 1.00 0.00 C ATOM 148 C ASP A 13 1.606 -4.312 7.908 1.00 0.00 C ATOM 149 O ASP A 13 0.715 -4.494 7.077 1.00 0.00 O ATOM 150 CB ASP A 13 0.915 -3.462 10.158 1.00 0.00 C ATOM 151 CG ASP A 13 -0.594 -3.557 10.044 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.091 -4.624 9.628 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.277 -2.564 10.371 1.00 0.00 O ATOM 0 H ASP A 13 -0.010 -1.739 8.647 1.00 0.00 H new ATOM 0 HA ASP A 13 2.606 -2.784 9.020 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.311 -4.415 10.508 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.173 -2.715 10.908 1.00 0.00 H new ATOM 158 N CYS A 14 2.634 -5.140 8.059 1.00 0.00 N ATOM 159 CA CYS A 14 2.779 -6.337 7.240 1.00 0.00 C ATOM 160 C CYS A 14 2.261 -7.568 7.979 1.00 0.00 C ATOM 161 O CYS A 14 2.075 -7.541 9.196 1.00 0.00 O ATOM 162 CB CYS A 14 4.245 -6.541 6.853 1.00 0.00 C ATOM 163 SG CYS A 14 4.520 -7.902 5.673 1.00 0.00 S ATOM 0 H CYS A 14 3.380 -5.004 8.742 1.00 0.00 H new ATOM 0 HA CYS A 14 2.186 -6.202 6.335 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.628 -5.617 6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.825 -6.734 7.756 1.00 0.00 H new ATOM 0 HG CYS A 14 5.465 -7.573 4.843 1.00 0.00 H new ATOM 168 N ASP A 15 2.029 -8.644 7.236 1.00 0.00 N ATOM 169 CA ASP A 15 1.534 -9.885 7.819 1.00 0.00 C ATOM 170 C ASP A 15 2.601 -10.974 7.766 1.00 0.00 C ATOM 171 O ASP A 15 2.653 -11.850 8.630 1.00 0.00 O ATOM 172 CB ASP A 15 0.275 -10.351 7.087 1.00 0.00 C ATOM 173 CG ASP A 15 -0.703 -9.219 6.840 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.733 -8.272 7.654 1.00 0.00 O ATOM 175 OD2 ASP A 15 -1.438 -9.280 5.833 1.00 0.00 O ATOM 0 H ASP A 15 2.176 -8.682 6.227 1.00 0.00 H new ATOM 0 HA ASP A 15 1.287 -9.694 8.863 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.557 -10.798 6.134 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.215 -11.129 7.672 1.00 0.00 H new ATOM 180 N THR A 16 3.450 -10.914 6.745 1.00 0.00 N ATOM 181 CA THR A 16 4.514 -11.896 6.578 1.00 0.00 C ATOM 182 C THR A 16 5.600 -11.716 7.633 1.00 0.00 C ATOM 183 O THR A 16 5.844 -12.608 8.446 1.00 0.00 O ATOM 184 CB THR A 16 5.152 -11.799 5.179 1.00 0.00 C ATOM 185 OG1 THR A 16 4.161 -12.026 4.172 1.00 0.00 O ATOM 186 CG2 THR A 16 6.278 -12.811 5.027 1.00 0.00 C ATOM 0 H THR A 16 3.421 -10.196 6.021 1.00 0.00 H new ATOM 0 HA THR A 16 4.058 -12.879 6.695 1.00 0.00 H new ATOM 0 HB THR A 16 5.566 -10.798 5.061 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.514 -11.755 3.299 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.713 -12.724 4.032 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.045 -12.617 5.777 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.883 -13.818 5.164 1.00 0.00 H new ATOM 194 N CYS A 17 6.249 -10.556 7.615 1.00 0.00 N ATOM 195 CA CYS A 17 7.309 -10.258 8.570 1.00 0.00 C ATOM 196 C CYS A 17 6.786 -9.387 9.709 1.00 0.00 C ATOM 197 O CYS A 17 7.398 -9.306 10.775 1.00 0.00 O ATOM 198 CB CYS A 17 8.473 -9.555 7.869 1.00 0.00 C ATOM 199 SG CYS A 17 8.057 -7.912 7.203 1.00 0.00 S ATOM 0 H CYS A 17 6.059 -9.807 6.949 1.00 0.00 H new ATOM 0 HA CYS A 17 7.662 -11.200 8.989 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.298 -9.451 8.574 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.827 -10.186 7.054 1.00 0.00 H new ATOM 0 HG CYS A 17 6.879 -7.951 6.656 1.00 0.00 H new ATOM 204 N LEU A 18 5.651 -8.738 9.476 1.00 0.00 N ATOM 205 CA LEU A 18 5.044 -7.873 10.482 1.00 0.00 C ATOM 206 C LEU A 18 5.908 -6.641 10.733 1.00 0.00 C ATOM 207 O LEU A 18 6.017 -6.167 11.864 1.00 0.00 O ATOM 208 CB LEU A 18 4.840 -8.642 11.788 1.00 0.00 C ATOM 209 CG LEU A 18 4.121 -9.986 11.671 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.448 -10.872 12.862 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.618 -9.778 11.555 1.00 0.00 C ATOM 0 H LEU A 18 5.132 -8.794 8.600 1.00 0.00 H new ATOM 0 HA LEU A 18 4.075 -7.544 10.106 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.816 -8.813 12.241 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.276 -8.010 12.474 1.00 0.00 H new ATOM 0 HG LEU A 18 4.470 -10.485 10.767 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.927 -11.824 12.761 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.523 -11.049 12.900 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.129 -10.379 13.780 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.122 -10.745 11.473 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.253 -9.258 12.441 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.400 -9.182 10.669 1.00 0.00 H new ATOM 223 N VAL A 19 6.519 -6.126 9.671 1.00 0.00 N ATOM 224 CA VAL A 19 7.370 -4.947 9.775 1.00 0.00 C ATOM 225 C VAL A 19 6.676 -3.715 9.205 1.00 0.00 C ATOM 226 O VAL A 19 6.070 -3.772 8.135 1.00 0.00 O ATOM 227 CB VAL A 19 8.708 -5.154 9.041 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.538 -3.879 9.072 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.477 -6.315 9.653 1.00 0.00 C ATOM 0 H VAL A 19 6.440 -6.507 8.728 1.00 0.00 H new ATOM 0 HA VAL A 19 7.566 -4.792 10.836 1.00 0.00 H new ATOM 0 HB VAL A 19 8.497 -5.396 7.999 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.480 -4.045 8.548 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.988 -3.075 8.583 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.742 -3.603 10.106 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.420 -6.447 9.122 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.678 -6.105 10.703 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.885 -7.226 9.573 1.00 0.00 H new ATOM 239 N GLN A 20 6.768 -2.603 9.928 1.00 0.00 N ATOM 240 CA GLN A 20 6.148 -1.357 9.493 1.00 0.00 C ATOM 241 C GLN A 20 6.696 -0.920 8.139 1.00 0.00 C ATOM 242 O GLN A 20 7.906 -0.797 7.958 1.00 0.00 O ATOM 243 CB GLN A 20 6.383 -0.258 10.531 1.00 0.00 C ATOM 244 CG GLN A 20 5.917 1.116 10.077 1.00 0.00 C ATOM 245 CD GLN A 20 6.009 2.156 11.176 1.00 0.00 C ATOM 246 OE1 GLN A 20 7.060 2.763 11.385 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.907 2.368 11.885 1.00 0.00 N ATOM 0 H GLN A 20 7.265 -2.540 10.816 1.00 0.00 H new ATOM 0 HA GLN A 20 5.076 -1.529 9.392 1.00 0.00 H new ATOM 0 HB2 GLN A 20 5.864 -0.523 11.452 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.446 -0.213 10.766 1.00 0.00 H new ATOM 0 HG2 GLN A 20 6.519 1.437 9.227 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.886 1.050 9.730 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.058 1.842 11.677 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.909 3.057 12.637 1.00 0.00 H new ATOM 256 N ASN A 21 5.795 -0.686 7.189 1.00 0.00 N ATOM 257 CA ASN A 21 6.189 -0.263 5.850 1.00 0.00 C ATOM 258 C ASN A 21 5.713 1.158 5.567 1.00 0.00 C ATOM 259 O ASN A 21 5.014 1.765 6.379 1.00 0.00 O ATOM 260 CB ASN A 21 5.620 -1.222 4.802 1.00 0.00 C ATOM 261 CG ASN A 21 5.501 -2.642 5.322 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.424 -3.238 5.293 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.612 -3.191 5.800 1.00 0.00 N ATOM 0 H ASN A 21 4.788 -0.782 7.322 1.00 0.00 H new ATOM 0 HA ASN A 21 7.278 -0.280 5.796 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.638 -0.870 4.486 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.260 -1.213 3.920 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.595 -4.144 6.163 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.483 -2.659 5.804 1.00 0.00 H new ATOM 270 N LYS A 22 6.095 1.684 4.409 1.00 0.00 N ATOM 271 CA LYS A 22 5.707 3.034 4.015 1.00 0.00 C ATOM 272 C LYS A 22 4.480 3.005 3.110 1.00 0.00 C ATOM 273 O LYS A 22 4.295 2.094 2.303 1.00 0.00 O ATOM 274 CB LYS A 22 6.866 3.732 3.299 1.00 0.00 C ATOM 275 CG LYS A 22 7.959 4.213 4.237 1.00 0.00 C ATOM 276 CD LYS A 22 7.513 5.423 5.040 1.00 0.00 C ATOM 277 CE LYS A 22 8.450 5.694 6.207 1.00 0.00 C ATOM 278 NZ LYS A 22 7.847 6.628 7.197 1.00 0.00 N ATOM 0 H LYS A 22 6.674 1.196 3.725 1.00 0.00 H new ATOM 0 HA LYS A 22 5.458 3.591 4.918 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.299 3.045 2.572 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.477 4.584 2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.237 3.407 4.916 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.849 4.466 3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.476 6.298 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.502 5.260 5.414 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.698 4.754 6.699 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.384 6.114 5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.517 6.787 7.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.633 7.534 6.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.969 6.216 7.573 1.00 0.00 H new ATOM 292 N PRO A 23 3.620 4.025 3.245 1.00 0.00 N ATOM 293 CA PRO A 23 2.396 4.140 2.446 1.00 0.00 C ATOM 294 C PRO A 23 2.687 4.450 0.981 1.00 0.00 C ATOM 295 O PRO A 23 1.774 4.517 0.159 1.00 0.00 O ATOM 296 CB PRO A 23 1.652 5.306 3.101 1.00 0.00 C ATOM 297 CG PRO A 23 2.719 6.121 3.747 1.00 0.00 C ATOM 298 CD PRO A 23 3.776 5.146 4.187 1.00 0.00 C ATOM 0 HA PRO A 23 1.830 3.209 2.433 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.101 5.889 2.363 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.927 4.951 3.833 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.128 6.852 3.049 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.324 6.678 4.597 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.773 5.582 4.131 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.625 4.828 5.219 1.00 0.00 H new ATOM 306 N GLU A 24 3.964 4.638 0.663 1.00 0.00 N ATOM 307 CA GLU A 24 4.374 4.941 -0.703 1.00 0.00 C ATOM 308 C GLU A 24 4.831 3.678 -1.427 1.00 0.00 C ATOM 309 O GLU A 24 4.605 3.521 -2.627 1.00 0.00 O ATOM 310 CB GLU A 24 5.499 5.978 -0.703 1.00 0.00 C ATOM 311 CG GLU A 24 6.412 5.884 -1.914 1.00 0.00 C ATOM 312 CD GLU A 24 7.015 7.223 -2.295 1.00 0.00 C ATOM 313 OE1 GLU A 24 8.101 7.555 -1.777 1.00 0.00 O ATOM 314 OE2 GLU A 24 6.399 7.938 -3.113 1.00 0.00 O ATOM 0 H GLU A 24 4.732 4.586 1.332 1.00 0.00 H new ATOM 0 HA GLU A 24 3.513 5.350 -1.231 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.062 6.976 -0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.095 5.856 0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.213 5.175 -1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.848 5.490 -2.760 1.00 0.00 H new ATOM 321 N ALA A 25 5.475 2.780 -0.689 1.00 0.00 N ATOM 322 CA ALA A 25 5.963 1.530 -1.259 1.00 0.00 C ATOM 323 C ALA A 25 4.809 0.588 -1.583 1.00 0.00 C ATOM 324 O ALA A 25 3.850 0.479 -0.818 1.00 0.00 O ATOM 325 CB ALA A 25 6.941 0.861 -0.306 1.00 0.00 C ATOM 0 H ALA A 25 5.671 2.895 0.305 1.00 0.00 H new ATOM 0 HA ALA A 25 6.481 1.762 -2.189 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.297 -0.071 -0.745 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.787 1.525 -0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.441 0.649 0.639 1.00 0.00 H new ATOM 331 N ILE A 26 4.907 -0.091 -2.722 1.00 0.00 N ATOM 332 CA ILE A 26 3.871 -1.024 -3.146 1.00 0.00 C ATOM 333 C ILE A 26 4.029 -2.373 -2.453 1.00 0.00 C ATOM 334 O ILE A 26 3.049 -3.075 -2.202 1.00 0.00 O ATOM 335 CB ILE A 26 3.894 -1.237 -4.671 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.260 -1.768 -5.113 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.566 0.062 -5.392 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.219 -2.523 -6.422 1.00 0.00 C ATOM 0 H ILE A 26 5.693 -0.012 -3.367 1.00 0.00 H new ATOM 0 HA ILE A 26 2.915 -0.583 -2.864 1.00 0.00 H new ATOM 0 HB ILE A 26 3.136 -1.976 -4.932 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.953 -0.932 -5.207 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.655 -2.424 -4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.586 -0.105 -6.469 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.574 0.402 -5.096 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.303 0.821 -5.128 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.221 -2.870 -6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.552 -3.379 -6.327 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.855 -1.865 -7.211 1.00 0.00 H new ATOM 350 N LYS A 27 5.271 -2.731 -2.144 1.00 0.00 N ATOM 351 CA LYS A 27 5.560 -3.995 -1.477 1.00 0.00 C ATOM 352 C LYS A 27 6.389 -3.768 -0.217 1.00 0.00 C ATOM 353 O LYS A 27 6.759 -2.637 0.100 1.00 0.00 O ATOM 354 CB LYS A 27 6.304 -4.938 -2.426 1.00 0.00 C ATOM 355 CG LYS A 27 7.653 -4.405 -2.879 1.00 0.00 C ATOM 356 CD LYS A 27 8.412 -5.434 -3.699 1.00 0.00 C ATOM 357 CE LYS A 27 8.036 -5.361 -5.172 1.00 0.00 C ATOM 358 NZ LYS A 27 8.520 -4.103 -5.805 1.00 0.00 N ATOM 0 H LYS A 27 6.094 -2.163 -2.345 1.00 0.00 H new ATOM 0 HA LYS A 27 4.612 -4.451 -1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.450 -5.898 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.683 -5.123 -3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.508 -3.502 -3.471 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.245 -4.124 -2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.484 -5.271 -3.588 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.200 -6.433 -3.317 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.458 -6.218 -5.698 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.953 -5.426 -5.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.476 -4.196 -6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.920 -3.309 -5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.503 -3.924 -5.515 1.00 0.00 H new ATOM 372 N CYS A 28 6.678 -4.850 0.499 1.00 0.00 N ATOM 373 CA CYS A 28 7.463 -4.769 1.724 1.00 0.00 C ATOM 374 C CYS A 28 8.951 -4.647 1.409 1.00 0.00 C ATOM 375 O CYS A 28 9.378 -4.872 0.277 1.00 0.00 O ATOM 376 CB CYS A 28 7.215 -6.002 2.596 1.00 0.00 C ATOM 377 SG CYS A 28 7.382 -5.694 4.384 1.00 0.00 S ATOM 0 H CYS A 28 6.380 -5.793 0.251 1.00 0.00 H new ATOM 0 HA CYS A 28 7.150 -3.878 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.213 -6.380 2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.915 -6.786 2.306 1.00 0.00 H new ATOM 0 HG CYS A 28 7.582 -6.820 5.002 1.00 0.00 H new ATOM 382 N VAL A 29 9.737 -4.288 2.420 1.00 0.00 N ATOM 383 CA VAL A 29 11.177 -4.137 2.252 1.00 0.00 C ATOM 384 C VAL A 29 11.932 -5.277 2.929 1.00 0.00 C ATOM 385 O VAL A 29 13.026 -5.648 2.505 1.00 0.00 O ATOM 386 CB VAL A 29 11.672 -2.797 2.827 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.406 -2.726 4.323 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.151 -2.603 2.530 1.00 0.00 C ATOM 0 H VAL A 29 9.400 -4.097 3.364 1.00 0.00 H new ATOM 0 HA VAL A 29 11.374 -4.159 1.180 1.00 0.00 H new ATOM 0 HB VAL A 29 11.120 -1.990 2.346 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.763 -1.772 4.711 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.335 -2.815 4.507 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.929 -3.540 4.825 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.483 -1.651 2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.722 -3.414 2.982 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.309 -2.605 1.451 1.00 0.00 H new ATOM 398 N ALA A 30 11.339 -5.828 3.983 1.00 0.00 N ATOM 399 CA ALA A 30 11.954 -6.927 4.716 1.00 0.00 C ATOM 400 C ALA A 30 11.679 -8.264 4.035 1.00 0.00 C ATOM 401 O ALA A 30 12.600 -8.935 3.569 1.00 0.00 O ATOM 402 CB ALA A 30 11.449 -6.951 6.152 1.00 0.00 C ATOM 0 H ALA A 30 10.434 -5.531 4.348 1.00 0.00 H new ATOM 0 HA ALA A 30 13.032 -6.768 4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.916 -7.777 6.688 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.701 -6.011 6.642 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.367 -7.083 6.155 1.00 0.00 H new ATOM 408 N CYS A 31 10.408 -8.645 3.981 1.00 0.00 N ATOM 409 CA CYS A 31 10.011 -9.902 3.358 1.00 0.00 C ATOM 410 C CYS A 31 9.818 -9.726 1.855 1.00 0.00 C ATOM 411 O CYS A 31 9.823 -10.699 1.101 1.00 0.00 O ATOM 412 CB CYS A 31 8.721 -10.425 3.992 1.00 0.00 C ATOM 413 SG CYS A 31 7.272 -9.354 3.721 1.00 0.00 S ATOM 0 H CYS A 31 9.634 -8.101 4.362 1.00 0.00 H new ATOM 0 HA CYS A 31 10.808 -10.628 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.507 -11.416 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.877 -10.542 5.064 1.00 0.00 H new ATOM 0 HG CYS A 31 6.654 -9.166 4.849 1.00 0.00 H new ATOM 418 N GLU A 32 9.647 -8.479 1.427 1.00 0.00 N ATOM 419 CA GLU A 32 9.452 -8.177 0.014 1.00 0.00 C ATOM 420 C GLU A 32 8.152 -8.790 -0.499 1.00 0.00 C ATOM 421 O GLU A 32 8.114 -9.383 -1.577 1.00 0.00 O ATOM 422 CB GLU A 32 10.632 -8.696 -0.809 1.00 0.00 C ATOM 423 CG GLU A 32 11.969 -8.099 -0.401 1.00 0.00 C ATOM 424 CD GLU A 32 12.664 -8.908 0.677 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.333 -10.103 0.827 1.00 0.00 O ATOM 426 OE2 GLU A 32 13.538 -8.347 1.370 1.00 0.00 O ATOM 0 H GLU A 32 9.640 -7.662 2.038 1.00 0.00 H new ATOM 0 HA GLU A 32 9.391 -7.094 -0.094 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.683 -9.780 -0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.453 -8.479 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.616 -8.035 -1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.814 -7.081 -0.043 1.00 0.00 H new ATOM 433 N THR A 33 7.086 -8.643 0.283 1.00 0.00 N ATOM 434 CA THR A 33 5.785 -9.182 -0.090 1.00 0.00 C ATOM 435 C THR A 33 4.881 -8.095 -0.659 1.00 0.00 C ATOM 436 O THR A 33 4.833 -6.970 -0.161 1.00 0.00 O ATOM 437 CB THR A 33 5.083 -9.838 1.115 1.00 0.00 C ATOM 438 OG1 THR A 33 5.883 -10.913 1.622 1.00 0.00 O ATOM 439 CG2 THR A 33 3.710 -10.363 0.721 1.00 0.00 C ATOM 0 H THR A 33 7.099 -8.155 1.179 1.00 0.00 H new ATOM 0 HA THR A 33 5.964 -9.938 -0.854 1.00 0.00 H new ATOM 0 HB THR A 33 4.957 -9.082 1.890 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.125 -10.730 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.233 -10.822 1.587 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.094 -9.538 0.362 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.818 -11.106 -0.069 1.00 0.00 H new ATOM 447 N PRO A 34 4.146 -8.435 -1.728 1.00 0.00 N ATOM 448 CA PRO A 34 3.229 -7.501 -2.388 1.00 0.00 C ATOM 449 C PRO A 34 2.010 -7.181 -1.529 1.00 0.00 C ATOM 450 O PRO A 34 1.314 -8.082 -1.062 1.00 0.00 O ATOM 451 CB PRO A 34 2.809 -8.251 -3.655 1.00 0.00 C ATOM 452 CG PRO A 34 2.983 -9.691 -3.317 1.00 0.00 C ATOM 453 CD PRO A 34 4.153 -9.758 -2.375 1.00 0.00 C ATOM 0 HA PRO A 34 3.700 -6.537 -2.583 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.776 -8.029 -3.922 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.427 -7.967 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.084 -10.094 -2.851 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.170 -10.282 -4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.038 -10.562 -1.648 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.087 -9.941 -2.907 1.00 0.00 H new ATOM 461 N LYS A 35 1.757 -5.893 -1.326 1.00 0.00 N ATOM 462 CA LYS A 35 0.621 -5.453 -0.525 1.00 0.00 C ATOM 463 C LYS A 35 -0.677 -6.071 -1.035 1.00 0.00 C ATOM 464 O LYS A 35 -0.909 -6.179 -2.240 1.00 0.00 O ATOM 465 CB LYS A 35 0.515 -3.927 -0.547 1.00 0.00 C ATOM 466 CG LYS A 35 -0.114 -3.342 0.706 1.00 0.00 C ATOM 467 CD LYS A 35 0.002 -1.827 0.734 1.00 0.00 C ATOM 468 CE LYS A 35 -0.981 -1.210 1.716 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.387 -1.321 1.236 1.00 0.00 N ATOM 0 H LYS A 35 2.324 -5.135 -1.705 1.00 0.00 H new ATOM 0 HA LYS A 35 0.782 -5.785 0.501 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.511 -3.504 -0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.073 -3.625 -1.414 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.165 -3.628 0.754 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.371 -3.761 1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.018 -1.544 1.009 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.181 -1.429 -0.264 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.887 -1.704 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.731 -0.160 1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.981 -0.633 1.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.422 -1.126 0.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.741 -2.282 1.417 1.00 0.00 H new