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 137:sc= 0.594 USER MOD Set 1.2: A 17 CYS SG : rot -53:sc= -0.953 USER MOD Set 1.3: A 21 ASN : amide:sc= -1.17 K(o=1.8,f=3.9) USER MOD Set 1.4: A 28 CYS SG : rot -100:sc= 0.564 USER MOD Set 1.5: A 31 CYS SG : rot -54:sc= 1.37 USER MOD Set 1.6: A 33 THR OG1 : rot 82:sc= 1.44 USER MOD Single : A 11 THR OG1 : rot -22:sc= 0.108 USER MOD Single : A 16 THR OG1 : rot 51:sc= 0.219 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+ -151:sc= -0.714 (180deg=-2.38!) USER MOD Single : A 35 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00461) USER MOD ----------------------------------------------------------------- ATOM 108 N THR A 11 0.717 4.594 7.355 1.00 0.00 N ATOM 109 CA THR A 11 1.540 3.403 7.181 1.00 0.00 C ATOM 110 C THR A 11 0.686 2.141 7.178 1.00 0.00 C ATOM 111 O THR A 11 -0.494 2.178 7.526 1.00 0.00 O ATOM 112 CB THR A 11 2.602 3.288 8.291 1.00 0.00 C ATOM 113 OG1 THR A 11 1.977 3.370 9.577 1.00 0.00 O ATOM 114 CG2 THR A 11 3.645 4.387 8.158 1.00 0.00 C ATOM 0 HA THR A 11 2.041 3.502 6.218 1.00 0.00 H new ATOM 0 HB THR A 11 3.099 2.323 8.189 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.111 3.820 9.492 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.384 4.285 8.953 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.139 4.304 7.190 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.160 5.360 8.236 1.00 0.00 H new ATOM 122 N TRP A 12 1.289 1.026 6.783 1.00 0.00 N ATOM 123 CA TRP A 12 0.583 -0.250 6.735 1.00 0.00 C ATOM 124 C TRP A 12 1.488 -1.391 7.187 1.00 0.00 C ATOM 125 O TRP A 12 2.490 -1.693 6.540 1.00 0.00 O ATOM 126 CB TRP A 12 0.070 -0.519 5.320 1.00 0.00 C ATOM 127 CG TRP A 12 1.156 -0.537 4.287 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.734 0.544 3.687 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.793 -1.694 3.734 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.692 0.129 2.793 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.748 -1.239 2.804 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.651 -3.070 3.935 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.554 -2.112 2.078 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.451 -3.935 3.213 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.393 -3.454 2.294 1.00 0.00 C ATOM 0 H TRP A 12 2.265 0.979 6.491 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.265 -0.193 7.417 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.451 -1.477 5.306 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.661 0.245 5.055 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.477 1.574 3.885 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.268 0.741 2.215 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.929 -3.450 4.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.281 -1.743 1.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.348 -5.000 3.360 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.004 -4.156 1.745 1.00 0.00 H new ATOM 146 N ASP A 13 1.128 -2.020 8.300 1.00 0.00 N ATOM 147 CA ASP A 13 1.907 -3.129 8.837 1.00 0.00 C ATOM 148 C ASP A 13 1.815 -4.350 7.926 1.00 0.00 C ATOM 149 O ASP A 13 0.854 -4.503 7.171 1.00 0.00 O ATOM 150 CB ASP A 13 1.422 -3.489 10.242 1.00 0.00 C ATOM 151 CG ASP A 13 2.531 -4.045 11.113 1.00 0.00 C ATOM 152 OD1 ASP A 13 3.538 -4.529 10.555 1.00 0.00 O ATOM 153 OD2 ASP A 13 2.392 -3.995 12.353 1.00 0.00 O ATOM 0 H ASP A 13 0.302 -1.781 8.848 1.00 0.00 H new ATOM 0 HA ASP A 13 2.949 -2.815 8.890 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.002 -2.602 10.716 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.619 -4.222 10.169 1.00 0.00 H new ATOM 158 N CYS A 14 2.822 -5.214 8.000 1.00 0.00 N ATOM 159 CA CYS A 14 2.856 -6.420 7.182 1.00 0.00 C ATOM 160 C CYS A 14 2.179 -7.584 7.900 1.00 0.00 C ATOM 161 O CYS A 14 1.903 -7.513 9.097 1.00 0.00 O ATOM 162 CB CYS A 14 4.301 -6.789 6.841 1.00 0.00 C ATOM 163 SG CYS A 14 4.472 -7.828 5.355 1.00 0.00 S ATOM 0 H CYS A 14 3.625 -5.101 8.618 1.00 0.00 H new ATOM 0 HA CYS A 14 2.311 -6.219 6.260 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.875 -5.873 6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.741 -7.312 7.690 1.00 0.00 H new ATOM 0 HG CYS A 14 5.468 -7.400 4.638 1.00 0.00 H new ATOM 168 N ASP A 15 1.914 -8.655 7.159 1.00 0.00 N ATOM 169 CA ASP A 15 1.271 -9.835 7.724 1.00 0.00 C ATOM 170 C ASP A 15 2.279 -10.964 7.917 1.00 0.00 C ATOM 171 O ASP A 15 2.219 -11.704 8.900 1.00 0.00 O ATOM 172 CB ASP A 15 0.130 -10.303 6.820 1.00 0.00 C ATOM 173 CG ASP A 15 0.517 -10.306 5.354 1.00 0.00 C ATOM 174 OD1 ASP A 15 1.190 -11.264 4.921 1.00 0.00 O ATOM 175 OD2 ASP A 15 0.148 -9.349 4.640 1.00 0.00 O ATOM 0 H ASP A 15 2.135 -8.730 6.166 1.00 0.00 H new ATOM 0 HA ASP A 15 0.864 -9.565 8.699 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.174 -11.307 7.114 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.733 -9.653 6.964 1.00 0.00 H new ATOM 180 N THR A 16 3.204 -11.092 6.971 1.00 0.00 N ATOM 181 CA THR A 16 4.223 -12.132 7.035 1.00 0.00 C ATOM 182 C THR A 16 5.315 -11.771 8.036 1.00 0.00 C ATOM 183 O THR A 16 5.450 -12.411 9.080 1.00 0.00 O ATOM 184 CB THR A 16 4.867 -12.373 5.656 1.00 0.00 C ATOM 185 OG1 THR A 16 3.870 -12.790 4.716 1.00 0.00 O ATOM 186 CG2 THR A 16 5.959 -13.428 5.746 1.00 0.00 C ATOM 0 H THR A 16 3.268 -10.488 6.151 1.00 0.00 H new ATOM 0 HA THR A 16 3.723 -13.045 7.360 1.00 0.00 H new ATOM 0 HB THR A 16 5.314 -11.438 5.320 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.118 -12.162 4.737 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.399 -13.581 4.761 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.731 -13.095 6.440 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.531 -14.365 6.102 1.00 0.00 H new ATOM 194 N CYS A 17 6.091 -10.743 7.713 1.00 0.00 N ATOM 195 CA CYS A 17 7.172 -10.296 8.584 1.00 0.00 C ATOM 196 C CYS A 17 6.643 -9.366 9.672 1.00 0.00 C ATOM 197 O CYS A 17 7.286 -9.172 10.705 1.00 0.00 O ATOM 198 CB CYS A 17 8.251 -9.583 7.768 1.00 0.00 C ATOM 199 SG CYS A 17 7.745 -7.955 7.128 1.00 0.00 S ATOM 0 H CYS A 17 5.992 -10.203 6.854 1.00 0.00 H new ATOM 0 HA CYS A 17 7.608 -11.174 9.061 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.138 -9.458 8.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.537 -10.218 6.930 1.00 0.00 H new ATOM 0 HG CYS A 17 6.623 -8.072 6.481 1.00 0.00 H new ATOM 204 N LEU A 18 5.469 -8.793 9.434 1.00 0.00 N ATOM 205 CA LEU A 18 4.852 -7.883 10.393 1.00 0.00 C ATOM 206 C LEU A 18 5.753 -6.681 10.659 1.00 0.00 C ATOM 207 O LEU A 18 5.942 -6.275 11.806 1.00 0.00 O ATOM 208 CB LEU A 18 4.558 -8.614 11.704 1.00 0.00 C ATOM 209 CG LEU A 18 3.809 -9.941 11.578 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.199 -10.883 12.706 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.306 -9.707 11.572 1.00 0.00 C ATOM 0 H LEU A 18 4.924 -8.942 8.585 1.00 0.00 H new ATOM 0 HA LEU A 18 3.915 -7.525 9.966 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.504 -8.800 12.213 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.977 -7.951 12.344 1.00 0.00 H new ATOM 0 HG LEU A 18 4.088 -10.405 10.632 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.656 -11.822 12.600 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.271 -11.077 12.664 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.950 -10.426 13.664 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.789 -10.663 11.482 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.010 -9.221 12.501 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.040 -9.070 10.729 1.00 0.00 H new ATOM 223 N VAL A 19 6.306 -6.114 9.591 1.00 0.00 N ATOM 224 CA VAL A 19 7.184 -4.956 9.709 1.00 0.00 C ATOM 225 C VAL A 19 6.547 -3.718 9.087 1.00 0.00 C ATOM 226 O VAL A 19 6.056 -3.761 7.960 1.00 0.00 O ATOM 227 CB VAL A 19 8.545 -5.213 9.035 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.412 -3.965 9.090 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.249 -6.391 9.691 1.00 0.00 C ATOM 0 H VAL A 19 6.161 -6.438 8.635 1.00 0.00 H new ATOM 0 HA VAL A 19 7.341 -4.784 10.774 1.00 0.00 H new ATOM 0 HB VAL A 19 8.372 -5.460 7.987 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.369 -4.166 8.609 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.909 -3.149 8.571 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.580 -3.684 10.130 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.209 -6.559 9.203 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.412 -6.175 10.747 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.631 -7.284 9.594 1.00 0.00 H new ATOM 239 N GLN A 20 6.561 -2.616 9.830 1.00 0.00 N ATOM 240 CA GLN A 20 5.984 -1.365 9.352 1.00 0.00 C ATOM 241 C GLN A 20 6.686 -0.893 8.083 1.00 0.00 C ATOM 242 O GLN A 20 7.908 -0.975 7.971 1.00 0.00 O ATOM 243 CB GLN A 20 6.080 -0.288 10.433 1.00 0.00 C ATOM 244 CG GLN A 20 4.959 0.737 10.372 1.00 0.00 C ATOM 245 CD GLN A 20 5.283 2.002 11.142 1.00 0.00 C ATOM 246 OE1 GLN A 20 6.036 2.855 10.671 1.00 0.00 O ATOM 247 NE2 GLN A 20 4.713 2.131 12.335 1.00 0.00 N ATOM 0 H GLN A 20 6.965 -2.564 10.765 1.00 0.00 H new ATOM 0 HA GLN A 20 4.934 -1.543 9.120 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.071 -0.766 11.412 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.037 0.226 10.338 1.00 0.00 H new ATOM 0 HG2 GLN A 20 4.760 0.991 9.331 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.046 0.296 10.773 1.00 0.00 H new ATOM 0 HE21 GLN A 20 4.095 1.399 12.687 1.00 0.00 H new ATOM 0 HE22 GLN A 20 4.893 2.962 12.899 1.00 0.00 H new ATOM 256 N ASN A 21 5.904 -0.398 7.129 1.00 0.00 N ATOM 257 CA ASN A 21 6.450 0.087 5.867 1.00 0.00 C ATOM 258 C ASN A 21 5.758 1.375 5.433 1.00 0.00 C ATOM 259 O ASN A 21 4.628 1.652 5.836 1.00 0.00 O ATOM 260 CB ASN A 21 6.299 -0.978 4.779 1.00 0.00 C ATOM 261 CG ASN A 21 6.778 -2.343 5.235 1.00 0.00 C ATOM 262 OD1 ASN A 21 7.969 -2.549 5.469 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.850 -3.284 5.362 1.00 0.00 N ATOM 0 H ASN A 21 4.890 -0.322 7.206 1.00 0.00 H new ATOM 0 HA ASN A 21 7.509 0.298 6.016 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.252 -1.044 4.482 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.862 -0.674 3.897 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.113 -4.222 5.664 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.874 -3.069 5.157 1.00 0.00 H new ATOM 270 N LYS A 22 6.443 2.160 4.609 1.00 0.00 N ATOM 271 CA LYS A 22 5.895 3.419 4.117 1.00 0.00 C ATOM 272 C LYS A 22 4.652 3.176 3.267 1.00 0.00 C ATOM 273 O LYS A 22 4.511 2.143 2.611 1.00 0.00 O ATOM 274 CB LYS A 22 6.946 4.172 3.299 1.00 0.00 C ATOM 275 CG LYS A 22 8.000 4.860 4.149 1.00 0.00 C ATOM 276 CD LYS A 22 7.432 6.070 4.870 1.00 0.00 C ATOM 277 CE LYS A 22 7.450 7.306 3.984 1.00 0.00 C ATOM 278 NZ LYS A 22 7.074 8.534 4.738 1.00 0.00 N ATOM 0 H LYS A 22 7.380 1.947 4.267 1.00 0.00 H new ATOM 0 HA LYS A 22 5.612 4.024 4.978 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.437 3.473 2.622 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.447 4.918 2.680 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.398 4.154 4.878 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.833 5.169 3.518 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.409 5.861 5.184 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.010 6.261 5.774 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.445 7.432 3.557 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.761 7.166 3.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.098 9.354 4.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.115 8.424 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.746 8.682 5.518 1.00 0.00 H new ATOM 292 N PRO A 23 3.728 4.148 3.276 1.00 0.00 N ATOM 293 CA PRO A 23 2.482 4.063 2.510 1.00 0.00 C ATOM 294 C PRO A 23 2.718 4.167 1.007 1.00 0.00 C ATOM 295 O PRO A 23 1.922 3.672 0.209 1.00 0.00 O ATOM 296 CB PRO A 23 1.676 5.266 3.008 1.00 0.00 C ATOM 297 CG PRO A 23 2.700 6.235 3.490 1.00 0.00 C ATOM 298 CD PRO A 23 3.830 5.406 4.035 1.00 0.00 C ATOM 0 HA PRO A 23 1.980 3.106 2.654 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.070 5.695 2.210 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.993 4.981 3.808 1.00 0.00 H new ATOM 0 HG2 PRO A 23 3.043 6.877 2.678 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.288 6.888 4.260 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.794 5.891 3.882 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.725 5.238 5.107 1.00 0.00 H new ATOM 306 N GLU A 24 3.816 4.813 0.627 1.00 0.00 N ATOM 307 CA GLU A 24 4.155 4.980 -0.781 1.00 0.00 C ATOM 308 C GLU A 24 4.603 3.657 -1.394 1.00 0.00 C ATOM 309 O GLU A 24 4.222 3.318 -2.514 1.00 0.00 O ATOM 310 CB GLU A 24 5.258 6.029 -0.941 1.00 0.00 C ATOM 311 CG GLU A 24 4.792 7.449 -0.668 1.00 0.00 C ATOM 312 CD GLU A 24 3.840 7.965 -1.730 1.00 0.00 C ATOM 313 OE1 GLU A 24 4.131 7.774 -2.930 1.00 0.00 O ATOM 314 OE2 GLU A 24 2.806 8.560 -1.362 1.00 0.00 O ATOM 0 H GLU A 24 4.485 5.229 1.274 1.00 0.00 H new ATOM 0 HA GLU A 24 3.262 5.319 -1.306 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.078 5.788 -0.264 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.655 5.975 -1.955 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.300 7.485 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.659 8.107 -0.612 1.00 0.00 H new ATOM 321 N ALA A 25 5.416 2.912 -0.651 1.00 0.00 N ATOM 322 CA ALA A 25 5.915 1.626 -1.120 1.00 0.00 C ATOM 323 C ALA A 25 4.768 0.665 -1.412 1.00 0.00 C ATOM 324 O ALA A 25 3.867 0.491 -0.591 1.00 0.00 O ATOM 325 CB ALA A 25 6.863 1.022 -0.094 1.00 0.00 C ATOM 0 H ALA A 25 5.743 3.178 0.278 1.00 0.00 H new ATOM 0 HA ALA A 25 6.460 1.793 -2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.228 0.061 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.706 1.695 0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.335 0.876 0.848 1.00 0.00 H new ATOM 331 N ILE A 26 4.807 0.044 -2.586 1.00 0.00 N ATOM 332 CA ILE A 26 3.770 -0.899 -2.986 1.00 0.00 C ATOM 333 C ILE A 26 3.984 -2.261 -2.333 1.00 0.00 C ATOM 334 O ILE A 26 3.028 -2.940 -1.960 1.00 0.00 O ATOM 335 CB ILE A 26 3.730 -1.077 -4.515 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.087 -1.559 -5.031 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.334 0.228 -5.190 1.00 0.00 C ATOM 338 CD1 ILE A 26 5.063 -2.000 -6.477 1.00 0.00 C ATOM 0 H ILE A 26 5.546 0.177 -3.277 1.00 0.00 H new ATOM 0 HA ILE A 26 2.820 -0.483 -2.652 1.00 0.00 H new ATOM 0 HB ILE A 26 2.982 -1.831 -4.758 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.816 -0.756 -4.917 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.428 -2.389 -4.412 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.310 0.086 -6.270 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.347 0.533 -4.842 1.00 0.00 H new ATOM 0 HG23 ILE A 26 4.061 1.001 -4.942 1.00 0.00 H new ATOM 0 HD11 ILE A 26 6.059 -2.328 -6.774 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.359 -2.824 -6.594 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.753 -1.166 -7.107 1.00 0.00 H new ATOM 350 N LYS A 27 5.246 -2.653 -2.196 1.00 0.00 N ATOM 351 CA LYS A 27 5.588 -3.932 -1.585 1.00 0.00 C ATOM 352 C LYS A 27 6.398 -3.726 -0.309 1.00 0.00 C ATOM 353 O LYS A 27 6.716 -2.596 0.061 1.00 0.00 O ATOM 354 CB LYS A 27 6.379 -4.796 -2.570 1.00 0.00 C ATOM 355 CG LYS A 27 7.784 -4.284 -2.836 1.00 0.00 C ATOM 356 CD LYS A 27 8.715 -5.407 -3.262 1.00 0.00 C ATOM 357 CE LYS A 27 8.599 -5.692 -4.751 1.00 0.00 C ATOM 358 NZ LYS A 27 7.247 -6.201 -5.115 1.00 0.00 N ATOM 0 H LYS A 27 6.049 -2.103 -2.500 1.00 0.00 H new ATOM 0 HA LYS A 27 4.660 -4.443 -1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.439 -5.813 -2.181 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.835 -4.847 -3.513 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.753 -3.521 -3.614 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.175 -3.807 -1.937 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.744 -5.139 -3.021 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.480 -6.310 -2.698 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.807 -4.781 -5.312 1.00 0.00 H new ATOM 0 HE3 LYS A 27 9.353 -6.424 -5.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.322 -6.821 -5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.852 -6.738 -4.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.622 -5.399 -5.336 1.00 0.00 H new ATOM 372 N CYS A 28 6.731 -4.826 0.359 1.00 0.00 N ATOM 373 CA CYS A 28 7.505 -4.766 1.593 1.00 0.00 C ATOM 374 C CYS A 28 8.994 -4.610 1.294 1.00 0.00 C ATOM 375 O CYS A 28 9.423 -4.723 0.146 1.00 0.00 O ATOM 376 CB CYS A 28 7.272 -6.027 2.427 1.00 0.00 C ATOM 377 SG CYS A 28 7.417 -5.767 4.224 1.00 0.00 S ATOM 0 H CYS A 28 6.477 -5.769 0.066 1.00 0.00 H new ATOM 0 HA CYS A 28 7.172 -3.896 2.159 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.279 -6.417 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.989 -6.789 2.122 1.00 0.00 H new ATOM 0 HG CYS A 28 8.586 -6.169 4.628 1.00 0.00 H new ATOM 382 N VAL A 29 9.777 -4.348 2.336 1.00 0.00 N ATOM 383 CA VAL A 29 11.217 -4.177 2.187 1.00 0.00 C ATOM 384 C VAL A 29 11.977 -5.323 2.846 1.00 0.00 C ATOM 385 O VAL A 29 13.052 -5.711 2.390 1.00 0.00 O ATOM 386 CB VAL A 29 11.690 -2.844 2.796 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.440 -2.824 4.296 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.161 -2.611 2.489 1.00 0.00 C ATOM 0 H VAL A 29 9.438 -4.250 3.293 1.00 0.00 H new ATOM 0 HA VAL A 29 11.427 -4.173 1.117 1.00 0.00 H new ATOM 0 HB VAL A 29 11.116 -2.034 2.346 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.781 -1.874 4.709 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.374 -2.942 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.986 -3.641 4.767 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.479 -1.665 2.927 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.754 -3.423 2.911 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.307 -2.578 1.409 1.00 0.00 H new ATOM 398 N ALA A 30 11.411 -5.860 3.921 1.00 0.00 N ATOM 399 CA ALA A 30 12.035 -6.963 4.642 1.00 0.00 C ATOM 400 C ALA A 30 11.762 -8.295 3.950 1.00 0.00 C ATOM 401 O ALA A 30 12.681 -8.951 3.459 1.00 0.00 O ATOM 402 CB ALA A 30 11.539 -7.002 6.080 1.00 0.00 C ATOM 0 H ALA A 30 10.522 -5.550 4.312 1.00 0.00 H new ATOM 0 HA ALA A 30 13.113 -6.799 4.646 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.013 -7.830 6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.790 -6.065 6.577 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.458 -7.138 6.088 1.00 0.00 H new ATOM 408 N CYS A 31 10.493 -8.689 3.916 1.00 0.00 N ATOM 409 CA CYS A 31 10.098 -9.943 3.286 1.00 0.00 C ATOM 410 C CYS A 31 9.911 -9.761 1.783 1.00 0.00 C ATOM 411 O CYS A 31 9.902 -10.732 1.027 1.00 0.00 O ATOM 412 CB CYS A 31 8.805 -10.468 3.913 1.00 0.00 C ATOM 413 SG CYS A 31 7.346 -9.426 3.591 1.00 0.00 S ATOM 0 H CYS A 31 9.721 -8.157 4.318 1.00 0.00 H new ATOM 0 HA CYS A 31 10.894 -10.670 3.450 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.612 -11.472 3.535 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.945 -10.555 4.990 1.00 0.00 H new ATOM 0 HG CYS A 31 7.599 -8.203 3.951 1.00 0.00 H new ATOM 418 N GLU A 32 9.761 -8.511 1.358 1.00 0.00 N ATOM 419 CA GLU A 32 9.573 -8.202 -0.055 1.00 0.00 C ATOM 420 C GLU A 32 8.284 -8.827 -0.581 1.00 0.00 C ATOM 421 O GLU A 32 8.270 -9.448 -1.645 1.00 0.00 O ATOM 422 CB GLU A 32 10.766 -8.702 -0.872 1.00 0.00 C ATOM 423 CG GLU A 32 11.903 -7.699 -0.965 1.00 0.00 C ATOM 424 CD GLU A 32 11.764 -6.769 -2.155 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.827 -7.258 -3.302 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.593 -5.551 -1.938 1.00 0.00 O ATOM 0 H GLU A 32 9.766 -7.696 1.971 1.00 0.00 H new ATOM 0 HA GLU A 32 9.500 -7.119 -0.158 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.141 -9.623 -0.426 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.428 -8.950 -1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.938 -7.109 -0.049 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.850 -8.234 -1.035 1.00 0.00 H new ATOM 433 N THR A 33 7.201 -8.659 0.171 1.00 0.00 N ATOM 434 CA THR A 33 5.908 -9.207 -0.217 1.00 0.00 C ATOM 435 C THR A 33 4.977 -8.111 -0.725 1.00 0.00 C ATOM 436 O THR A 33 4.913 -7.013 -0.173 1.00 0.00 O ATOM 437 CB THR A 33 5.231 -9.935 0.959 1.00 0.00 C ATOM 438 OG1 THR A 33 6.038 -11.041 1.381 1.00 0.00 O ATOM 439 CG2 THR A 33 3.848 -10.433 0.563 1.00 0.00 C ATOM 0 H THR A 33 7.194 -8.147 1.053 1.00 0.00 H new ATOM 0 HA THR A 33 6.095 -9.922 -1.018 1.00 0.00 H new ATOM 0 HB THR A 33 5.124 -9.228 1.782 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.748 -10.720 1.976 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.389 -10.944 1.409 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.227 -9.587 0.270 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.937 -11.125 -0.274 1.00 0.00 H new ATOM 447 N PRO A 34 4.237 -8.415 -1.801 1.00 0.00 N ATOM 448 CA PRO A 34 3.294 -7.469 -2.407 1.00 0.00 C ATOM 449 C PRO A 34 2.079 -7.215 -1.521 1.00 0.00 C ATOM 450 O PRO A 34 1.436 -8.152 -1.048 1.00 0.00 O ATOM 451 CB PRO A 34 2.875 -8.167 -3.703 1.00 0.00 C ATOM 452 CG PRO A 34 3.080 -9.618 -3.436 1.00 0.00 C ATOM 453 CD PRO A 34 4.262 -9.706 -2.510 1.00 0.00 C ATOM 0 HA PRO A 34 3.743 -6.488 -2.562 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.835 -7.953 -3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.478 -7.831 -4.546 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.194 -10.060 -2.981 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.268 -10.162 -4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.171 -10.545 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.193 -9.845 -3.059 1.00 0.00 H new ATOM 461 N LYS A 35 1.769 -5.942 -1.302 1.00 0.00 N ATOM 462 CA LYS A 35 0.630 -5.563 -0.475 1.00 0.00 C ATOM 463 C LYS A 35 -0.647 -6.236 -0.967 1.00 0.00 C ATOM 464 O LYS A 35 -0.922 -6.299 -2.165 1.00 0.00 O ATOM 465 CB LYS A 35 0.453 -4.043 -0.480 1.00 0.00 C ATOM 466 CG LYS A 35 -0.300 -3.514 0.729 1.00 0.00 C ATOM 467 CD LYS A 35 -0.385 -1.997 0.713 1.00 0.00 C ATOM 468 CE LYS A 35 -1.521 -1.493 1.590 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.844 -1.639 0.922 1.00 0.00 N ATOM 0 H LYS A 35 2.291 -5.155 -1.686 1.00 0.00 H new ATOM 0 HA LYS A 35 0.826 -5.896 0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.435 -3.571 -0.521 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.079 -3.751 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.305 -3.935 0.746 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.198 -3.842 1.641 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.558 -1.575 1.060 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.532 -1.651 -0.310 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.526 -2.044 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.352 -0.445 1.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.586 -1.238 1.530 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.831 -1.134 0.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.040 -2.647 0.756 1.00 0.00 H new