USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 Single : A 6 TYR OH : rot 180:sc= -1.33 USER MOD Single : A 9 THR OG1 : rot -12:sc= -0.431 USER MOD Single : A 10 ASN : amide:sc= -0.0455 X(o=-0.046,f=-0.046) USER MOD Single : A 13 LYS NZ :NH3+ -114:sc= -4.51! (180deg=-10.6!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -11:sc= 0.551 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.947 K(o=-0.95,f=-3.5!) USER MOD Single : A 37 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.437) USER MOD Single : A 38 ASN : amide:sc= -5.82! K(o=-5.8!,f=-2.2) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.712 -5.450 -2.687 1.00 0.00 N ATOM 54 CA CYS A 5 10.600 -5.810 -3.638 1.00 0.00 C ATOM 55 C CYS A 5 11.055 -6.938 -4.556 1.00 0.00 C ATOM 56 O CYS A 5 12.151 -6.936 -5.081 1.00 0.00 O ATOM 57 CB CYS A 5 10.276 -4.548 -4.452 1.00 0.00 C ATOM 58 SG CYS A 5 8.829 -4.868 -5.502 1.00 0.00 S ATOM 0 HA CYS A 5 9.716 -6.153 -3.101 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.077 -3.711 -3.783 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.131 -4.268 -5.067 1.00 0.00 H new ATOM 63 N TYR A 6 10.205 -7.903 -4.739 1.00 0.00 N ATOM 64 CA TYR A 6 10.543 -9.065 -5.608 1.00 0.00 C ATOM 65 C TYR A 6 9.338 -9.375 -6.492 1.00 0.00 C ATOM 66 O TYR A 6 8.263 -8.839 -6.281 1.00 0.00 O ATOM 67 CB TYR A 6 10.851 -10.213 -4.635 1.00 0.00 C ATOM 68 CG TYR A 6 9.632 -10.558 -3.829 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.636 -11.345 -4.398 1.00 0.00 C ATOM 70 CD2 TYR A 6 9.504 -10.098 -2.520 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.499 -11.676 -3.660 1.00 0.00 C ATOM 72 CE2 TYR A 6 8.366 -10.427 -1.772 1.00 0.00 C ATOM 73 CZ TYR A 6 7.362 -11.217 -2.344 1.00 0.00 C ATOM 74 OH TYR A 6 6.239 -11.542 -1.612 1.00 0.00 O ATOM 0 H TYR A 6 9.276 -7.939 -4.319 1.00 0.00 H new ATOM 0 HA TYR A 6 11.390 -8.888 -6.270 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.187 -11.089 -5.190 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.665 -9.926 -3.970 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.743 -11.700 -5.412 1.00 0.00 H new ATOM 0 HD2 TYR A 6 10.281 -9.489 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.725 -12.286 -4.103 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.264 -10.072 -0.757 1.00 0.00 H new ATOM 0 HH TYR A 6 6.304 -11.144 -0.719 1.00 0.00 H new ATOM 84 N GLU A 7 9.485 -10.211 -7.481 1.00 0.00 N ATOM 85 CA GLU A 7 8.314 -10.495 -8.349 1.00 0.00 C ATOM 86 C GLU A 7 8.003 -11.988 -8.363 1.00 0.00 C ATOM 87 O GLU A 7 8.882 -12.823 -8.308 1.00 0.00 O ATOM 88 CB GLU A 7 8.732 -10.007 -9.740 1.00 0.00 C ATOM 89 CG GLU A 7 9.640 -11.007 -10.434 1.00 0.00 C ATOM 90 CD GLU A 7 10.346 -10.327 -11.608 1.00 0.00 C ATOM 91 OE1 GLU A 7 9.729 -9.482 -12.235 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.491 -10.662 -11.860 1.00 0.00 O ATOM 0 H GLU A 7 10.347 -10.700 -7.721 1.00 0.00 H new ATOM 0 HA GLU A 7 7.409 -10.000 -7.998 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.844 -9.838 -10.349 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.245 -9.049 -9.651 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.375 -11.396 -9.730 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.058 -11.857 -10.789 1.00 0.00 H new ATOM 99 N GLY A 8 6.744 -12.317 -8.450 1.00 0.00 N ATOM 100 CA GLY A 8 6.352 -13.748 -8.486 1.00 0.00 C ATOM 101 C GLY A 8 4.912 -13.951 -8.002 1.00 0.00 C ATOM 102 O GLY A 8 3.974 -13.480 -8.614 1.00 0.00 O ATOM 0 H GLY A 8 5.971 -11.653 -8.498 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.452 -14.128 -9.503 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.032 -14.328 -7.861 1.00 0.00 H new ATOM 106 N THR A 9 4.726 -14.688 -6.934 1.00 0.00 N ATOM 107 CA THR A 9 3.353 -14.965 -6.447 1.00 0.00 C ATOM 108 C THR A 9 3.383 -15.350 -4.948 1.00 0.00 C ATOM 109 O THR A 9 2.614 -16.180 -4.505 1.00 0.00 O ATOM 110 CB THR A 9 2.962 -16.179 -7.278 1.00 0.00 C ATOM 111 OG1 THR A 9 2.887 -15.807 -8.646 1.00 0.00 O ATOM 112 CG2 THR A 9 1.612 -16.759 -6.830 1.00 0.00 C ATOM 0 H THR A 9 5.474 -15.108 -6.382 1.00 0.00 H new ATOM 0 HA THR A 9 2.674 -14.117 -6.540 1.00 0.00 H new ATOM 0 HB THR A 9 3.722 -16.947 -7.136 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.906 -14.830 -8.721 1.00 0.00 H new ATOM 0 HG21 THR A 9 1.365 -17.624 -7.446 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.675 -17.063 -5.785 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.836 -16.002 -6.941 1.00 0.00 H new ATOM 120 N ASN A 10 4.288 -14.810 -4.168 1.00 0.00 N ATOM 121 CA ASN A 10 4.362 -15.237 -2.725 1.00 0.00 C ATOM 122 C ASN A 10 3.154 -14.773 -1.915 1.00 0.00 C ATOM 123 O ASN A 10 2.948 -15.193 -0.793 1.00 0.00 O ATOM 124 CB ASN A 10 5.648 -14.624 -2.192 1.00 0.00 C ATOM 125 CG ASN A 10 5.925 -15.155 -0.777 1.00 0.00 C ATOM 126 OD1 ASN A 10 6.363 -16.279 -0.623 1.00 0.00 O ATOM 127 ND2 ASN A 10 5.672 -14.410 0.273 1.00 0.00 N ATOM 0 H ASN A 10 4.968 -14.106 -4.455 1.00 0.00 H new ATOM 0 HA ASN A 10 4.356 -16.324 -2.641 1.00 0.00 H new ATOM 0 HB2 ASN A 10 6.480 -14.868 -2.852 1.00 0.00 H new ATOM 0 HB3 ASN A 10 5.564 -13.537 -2.174 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.843 -14.775 1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.305 -13.466 0.152 1.00 0.00 H new ATOM 134 N CYS A 11 2.330 -13.968 -2.492 1.00 0.00 N ATOM 135 CA CYS A 11 1.090 -13.529 -1.791 1.00 0.00 C ATOM 136 C CYS A 11 -0.105 -13.949 -2.615 1.00 0.00 C ATOM 137 O CYS A 11 -1.183 -13.397 -2.513 1.00 0.00 O ATOM 138 CB CYS A 11 1.185 -12.006 -1.651 1.00 0.00 C ATOM 139 SG CYS A 11 2.307 -11.570 -0.285 1.00 0.00 S ATOM 0 H CYS A 11 2.454 -13.585 -3.429 1.00 0.00 H new ATOM 0 HA CYS A 11 0.980 -13.979 -0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.547 -11.570 -2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.195 -11.588 -1.466 1.00 0.00 H new ATOM 144 N GLY A 12 0.084 -14.948 -3.423 1.00 0.00 N ATOM 145 CA GLY A 12 -1.035 -15.440 -4.248 1.00 0.00 C ATOM 146 C GLY A 12 -1.287 -14.485 -5.418 1.00 0.00 C ATOM 147 O GLY A 12 -2.258 -14.610 -6.137 1.00 0.00 O ATOM 0 H GLY A 12 0.968 -15.443 -3.545 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.808 -16.437 -4.625 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.935 -15.527 -3.639 1.00 0.00 H new ATOM 151 N LYS A 13 -0.430 -13.518 -5.592 1.00 0.00 N ATOM 152 CA LYS A 13 -0.612 -12.532 -6.680 1.00 0.00 C ATOM 153 C LYS A 13 0.136 -12.912 -7.945 1.00 0.00 C ATOM 154 O LYS A 13 1.101 -12.298 -8.348 1.00 0.00 O ATOM 155 CB LYS A 13 -0.122 -11.246 -6.095 1.00 0.00 C ATOM 156 CG LYS A 13 1.404 -11.225 -5.954 1.00 0.00 C ATOM 157 CD LYS A 13 1.802 -9.887 -5.359 1.00 0.00 C ATOM 158 CE LYS A 13 1.237 -8.772 -6.247 1.00 0.00 C ATOM 159 NZ LYS A 13 -0.113 -8.441 -5.691 1.00 0.00 N ATOM 0 H LYS A 13 0.399 -13.372 -5.016 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.651 -12.469 -7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -0.439 -10.416 -6.726 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.579 -11.095 -5.117 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.739 -12.041 -5.314 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.878 -11.366 -6.925 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.417 -9.794 -4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.887 -9.808 -5.296 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.888 -7.898 -6.236 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.162 -9.100 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.846 -8.702 -6.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -0.264 -8.970 -4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.168 -7.421 -5.497 1.00 0.00 H new ATOM 173 N VAL A 14 -0.354 -13.905 -8.589 1.00 0.00 N ATOM 174 CA VAL A 14 0.264 -14.344 -9.873 1.00 0.00 C ATOM 175 C VAL A 14 0.111 -13.215 -10.901 1.00 0.00 C ATOM 176 O VAL A 14 -0.991 -12.885 -11.295 1.00 0.00 O ATOM 177 CB VAL A 14 -0.556 -15.580 -10.298 1.00 0.00 C ATOM 178 CG1 VAL A 14 -0.287 -15.930 -11.771 1.00 0.00 C ATOM 179 CG2 VAL A 14 -0.196 -16.789 -9.424 1.00 0.00 C ATOM 0 H VAL A 14 -1.165 -14.448 -8.291 1.00 0.00 H new ATOM 0 HA VAL A 14 1.325 -14.577 -9.787 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.612 -15.340 -10.171 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.875 -16.804 -12.050 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.568 -15.087 -12.402 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.773 -16.147 -11.906 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.783 -17.652 -9.737 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.865 -17.013 -9.533 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.414 -16.561 -8.381 1.00 0.00 H new ATOM 189 N GLY A 15 1.195 -12.640 -11.373 1.00 0.00 N ATOM 190 CA GLY A 15 1.049 -11.565 -12.407 1.00 0.00 C ATOM 191 C GLY A 15 1.385 -10.175 -11.834 1.00 0.00 C ATOM 192 O GLY A 15 1.800 -9.305 -12.575 1.00 0.00 O ATOM 0 H GLY A 15 2.151 -12.862 -11.095 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.705 -11.779 -13.250 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.028 -11.564 -12.790 1.00 0.00 H new ATOM 196 N LYS A 16 1.250 -9.935 -10.544 1.00 0.00 N ATOM 197 CA LYS A 16 1.623 -8.567 -10.032 1.00 0.00 C ATOM 198 C LYS A 16 2.936 -8.662 -9.209 1.00 0.00 C ATOM 199 O LYS A 16 3.796 -9.449 -9.553 1.00 0.00 O ATOM 200 CB LYS A 16 0.431 -8.041 -9.235 1.00 0.00 C ATOM 201 CG LYS A 16 -0.830 -8.017 -10.112 1.00 0.00 C ATOM 202 CD LYS A 16 -1.954 -7.271 -9.380 1.00 0.00 C ATOM 203 CE LYS A 16 -3.308 -7.863 -9.788 1.00 0.00 C ATOM 204 NZ LYS A 16 -4.068 -8.016 -8.515 1.00 0.00 N ATOM 0 H LYS A 16 0.911 -10.598 -9.847 1.00 0.00 H new ATOM 0 HA LYS A 16 1.829 -7.862 -10.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.263 -8.671 -8.362 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.645 -7.038 -8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.615 -7.528 -11.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.145 -9.035 -10.341 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.818 -7.354 -8.302 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.920 -6.209 -9.625 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.832 -7.206 -10.483 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.183 -8.823 -10.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.006 -8.417 -8.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.550 -8.652 -7.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.179 -7.086 -8.063 1.00 0.00 H new ATOM 218 N TYR A 17 3.151 -7.877 -8.155 1.00 0.00 N ATOM 219 CA TYR A 17 4.466 -7.998 -7.424 1.00 0.00 C ATOM 220 C TYR A 17 4.297 -7.741 -5.906 1.00 0.00 C ATOM 221 O TYR A 17 3.253 -7.300 -5.472 1.00 0.00 O ATOM 222 CB TYR A 17 5.372 -6.948 -8.053 1.00 0.00 C ATOM 223 CG TYR A 17 5.242 -6.986 -9.561 1.00 0.00 C ATOM 224 CD1 TYR A 17 4.238 -6.274 -10.232 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.127 -7.777 -10.277 1.00 0.00 C ATOM 226 CE1 TYR A 17 4.134 -6.370 -11.628 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.035 -7.872 -11.661 1.00 0.00 C ATOM 228 CZ TYR A 17 5.037 -7.170 -12.343 1.00 0.00 C ATOM 229 OH TYR A 17 4.938 -7.269 -13.716 1.00 0.00 O ATOM 0 H TYR A 17 2.497 -7.186 -7.786 1.00 0.00 H new ATOM 0 HA TYR A 17 4.880 -9.002 -7.513 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.107 -5.958 -7.682 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.407 -7.130 -7.765 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.548 -5.655 -9.677 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.896 -8.325 -9.754 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.360 -5.829 -12.151 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.734 -8.487 -12.208 1.00 0.00 H new ATOM 0 HH TYR A 17 5.641 -7.862 -14.053 1.00 0.00 H new ATOM 239 N CYS A 18 5.298 -8.010 -5.073 1.00 0.00 N ATOM 240 CA CYS A 18 5.088 -7.785 -3.607 1.00 0.00 C ATOM 241 C CYS A 18 6.294 -7.124 -2.934 1.00 0.00 C ATOM 242 O CYS A 18 7.396 -7.136 -3.437 1.00 0.00 O ATOM 243 CB CYS A 18 4.878 -9.197 -3.038 1.00 0.00 C ATOM 244 SG CYS A 18 3.213 -9.762 -3.433 1.00 0.00 S ATOM 0 H CYS A 18 6.216 -8.363 -5.343 1.00 0.00 H new ATOM 0 HA CYS A 18 4.251 -7.110 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.615 -9.883 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.025 -9.191 -1.958 1.00 0.00 H new ATOM 249 N CYS A 19 6.069 -6.560 -1.776 1.00 0.00 N ATOM 250 CA CYS A 19 7.155 -5.904 -1.013 1.00 0.00 C ATOM 251 C CYS A 19 7.062 -6.307 0.470 1.00 0.00 C ATOM 252 O CYS A 19 6.202 -5.840 1.204 1.00 0.00 O ATOM 253 CB CYS A 19 6.941 -4.395 -1.204 1.00 0.00 C ATOM 254 SG CYS A 19 5.185 -3.991 -1.071 1.00 0.00 S ATOM 0 H CYS A 19 5.156 -6.530 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 19 8.146 -6.199 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.506 -3.842 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.319 -4.087 -2.179 1.00 0.00 H new ATOM 353 N CYS A 26 3.750 -8.762 3.555 1.00 0.00 N ATOM 354 CA CYS A 26 3.096 -9.066 2.238 1.00 0.00 C ATOM 355 C CYS A 26 2.325 -7.837 1.726 1.00 0.00 C ATOM 356 O CYS A 26 1.109 -7.805 1.775 1.00 0.00 O ATOM 357 CB CYS A 26 2.115 -10.232 2.493 1.00 0.00 C ATOM 358 SG CYS A 26 1.127 -10.522 0.991 1.00 0.00 S ATOM 0 HA CYS A 26 3.840 -9.328 1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.665 -11.134 2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.461 -9.996 3.333 1.00 0.00 H new ATOM 363 N VAL A 27 3.004 -6.831 1.217 1.00 0.00 N ATOM 364 CA VAL A 27 2.262 -5.645 0.694 1.00 0.00 C ATOM 365 C VAL A 27 2.482 -5.610 -0.804 1.00 0.00 C ATOM 366 O VAL A 27 3.551 -5.314 -1.281 1.00 0.00 O ATOM 367 CB VAL A 27 2.893 -4.424 1.347 1.00 0.00 C ATOM 368 CG1 VAL A 27 2.145 -3.183 0.872 1.00 0.00 C ATOM 369 CG2 VAL A 27 2.781 -4.538 2.866 1.00 0.00 C ATOM 0 H VAL A 27 4.020 -6.783 1.144 1.00 0.00 H new ATOM 0 HA VAL A 27 1.193 -5.677 0.906 1.00 0.00 H new ATOM 0 HB VAL A 27 3.946 -4.356 1.074 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.583 -2.296 1.330 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.220 -3.106 -0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.096 -3.258 1.159 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.234 -3.662 3.331 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.730 -4.597 3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.299 -5.436 3.203 1.00 0.00 H new ATOM 379 N CYS A 28 1.484 -5.985 -1.544 1.00 0.00 N ATOM 380 CA CYS A 28 1.655 -6.074 -3.016 1.00 0.00 C ATOM 381 C CYS A 28 0.778 -5.100 -3.790 1.00 0.00 C ATOM 382 O CYS A 28 -0.176 -4.543 -3.285 1.00 0.00 O ATOM 383 CB CYS A 28 1.234 -7.508 -3.326 1.00 0.00 C ATOM 384 SG CYS A 28 2.064 -8.653 -2.206 1.00 0.00 S ATOM 0 H CYS A 28 0.558 -6.234 -1.196 1.00 0.00 H new ATOM 0 HA CYS A 28 2.674 -5.822 -3.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.153 -7.608 -3.225 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.482 -7.753 -4.359 1.00 0.00 H new ATOM 389 N TYR A 29 1.120 -4.909 -5.037 1.00 0.00 N ATOM 390 CA TYR A 29 0.360 -3.996 -5.912 1.00 0.00 C ATOM 391 C TYR A 29 0.457 -4.493 -7.349 1.00 0.00 C ATOM 392 O TYR A 29 1.157 -5.442 -7.627 1.00 0.00 O ATOM 393 CB TYR A 29 1.078 -2.679 -5.842 1.00 0.00 C ATOM 394 CG TYR A 29 1.073 -2.127 -4.460 1.00 0.00 C ATOM 395 CD1 TYR A 29 2.016 -2.567 -3.545 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.161 -1.135 -4.120 1.00 0.00 C ATOM 397 CE1 TYR A 29 2.051 -2.017 -2.266 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.182 -0.580 -2.843 1.00 0.00 C ATOM 399 CZ TYR A 29 1.132 -1.020 -1.908 1.00 0.00 C ATOM 400 OH TYR A 29 1.167 -0.473 -0.640 1.00 0.00 O ATOM 0 H TYR A 29 1.915 -5.363 -5.487 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.686 -3.929 -5.612 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.106 -2.806 -6.180 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.605 -1.969 -6.520 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.723 -3.335 -3.823 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.563 -0.795 -4.845 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.785 -2.358 -1.551 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.530 0.186 -2.573 1.00 0.00 H new ATOM 0 HH TYR A 29 0.464 0.205 -0.557 1.00 0.00 H new ATOM 410 N ASP A 30 -0.207 -3.855 -8.271 1.00 0.00 N ATOM 411 CA ASP A 30 -0.104 -4.304 -9.681 1.00 0.00 C ATOM 412 C ASP A 30 1.154 -3.745 -10.363 1.00 0.00 C ATOM 413 O ASP A 30 1.832 -4.445 -11.090 1.00 0.00 O ATOM 414 CB ASP A 30 -1.379 -3.817 -10.356 1.00 0.00 C ATOM 415 CG ASP A 30 -1.279 -2.322 -10.680 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.716 -1.998 -11.713 1.00 0.00 O ATOM 417 OD2 ASP A 30 -1.765 -1.530 -9.889 1.00 0.00 O ATOM 0 H ASP A 30 -0.811 -3.049 -8.109 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.007 -5.387 -9.751 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -1.551 -4.383 -11.272 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -2.234 -3.997 -9.704 1.00 0.00 H new ATOM 422 N SER A 31 1.478 -2.499 -10.134 1.00 0.00 N ATOM 423 CA SER A 31 2.708 -1.923 -10.779 1.00 0.00 C ATOM 424 C SER A 31 3.934 -2.344 -9.969 1.00 0.00 C ATOM 425 O SER A 31 4.022 -2.007 -8.811 1.00 0.00 O ATOM 426 CB SER A 31 2.520 -0.415 -10.754 1.00 0.00 C ATOM 427 OG SER A 31 1.170 -0.104 -11.071 1.00 0.00 O ATOM 0 H SER A 31 0.955 -1.858 -9.537 1.00 0.00 H new ATOM 0 HA SER A 31 2.854 -2.273 -11.801 1.00 0.00 H new ATOM 0 HB2 SER A 31 2.774 -0.022 -9.770 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.192 0.059 -11.470 1.00 0.00 H new ATOM 0 HG SER A 31 0.719 -0.907 -11.406 1.00 0.00 H new ATOM 433 N LYS A 32 4.885 -3.076 -10.527 1.00 0.00 N ATOM 434 CA LYS A 32 6.065 -3.465 -9.691 1.00 0.00 C ATOM 435 C LYS A 32 6.587 -2.176 -9.040 1.00 0.00 C ATOM 436 O LYS A 32 6.979 -2.143 -7.888 1.00 0.00 O ATOM 437 CB LYS A 32 7.105 -4.112 -10.652 1.00 0.00 C ATOM 438 CG LYS A 32 7.891 -3.051 -11.443 1.00 0.00 C ATOM 439 CD LYS A 32 9.163 -3.695 -12.027 1.00 0.00 C ATOM 440 CE LYS A 32 8.794 -4.483 -13.297 1.00 0.00 C ATOM 441 NZ LYS A 32 10.066 -5.121 -13.734 1.00 0.00 N ATOM 0 H LYS A 32 4.892 -3.408 -11.492 1.00 0.00 H new ATOM 0 HA LYS A 32 5.834 -4.182 -8.903 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.799 -4.725 -10.077 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.593 -4.778 -11.347 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.273 -2.646 -12.244 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.156 -2.218 -10.793 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.899 -2.926 -12.263 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.619 -4.359 -11.292 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.028 -5.230 -13.090 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.396 -3.824 -14.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.897 -5.677 -14.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.774 -4.385 -13.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.417 -5.747 -12.981 1.00 0.00 H new ATOM 455 N ALA A 33 6.538 -1.092 -9.775 1.00 0.00 N ATOM 456 CA ALA A 33 6.955 0.203 -9.223 1.00 0.00 C ATOM 457 C ALA A 33 6.098 0.531 -8.011 1.00 0.00 C ATOM 458 O ALA A 33 6.608 0.942 -7.008 1.00 0.00 O ATOM 459 CB ALA A 33 6.697 1.216 -10.336 1.00 0.00 C ATOM 0 H ALA A 33 6.221 -1.064 -10.744 1.00 0.00 H new ATOM 0 HA ALA A 33 7.998 0.206 -8.907 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.985 2.211 -9.997 1.00 0.00 H new ATOM 0 HB2 ALA A 33 7.284 0.948 -11.215 1.00 0.00 H new ATOM 0 HB3 ALA A 33 5.638 1.213 -10.592 1.00 0.00 H new ATOM 465 N ILE A 34 4.793 0.354 -8.078 1.00 0.00 N ATOM 466 CA ILE A 34 3.978 0.666 -6.894 1.00 0.00 C ATOM 467 C ILE A 34 4.454 -0.171 -5.723 1.00 0.00 C ATOM 468 O ILE A 34 4.331 0.193 -4.575 1.00 0.00 O ATOM 469 CB ILE A 34 2.577 0.350 -7.315 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.054 1.497 -8.175 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.688 0.211 -6.084 1.00 0.00 C ATOM 472 CD1 ILE A 34 0.539 1.411 -8.217 1.00 0.00 C ATOM 0 H ILE A 34 4.282 0.013 -8.892 1.00 0.00 H new ATOM 0 HA ILE A 34 4.050 1.701 -6.561 1.00 0.00 H new ATOM 0 HB ILE A 34 2.566 -0.584 -7.877 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.368 2.455 -7.761 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.466 1.434 -9.182 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.669 -0.019 -6.395 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.065 -0.593 -5.452 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.694 1.146 -5.524 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.145 2.223 -8.828 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.241 0.455 -8.648 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.142 1.492 -7.205 1.00 0.00 H new ATOM 484 N CYS A 35 5.027 -1.282 -6.026 1.00 0.00 N ATOM 485 CA CYS A 35 5.567 -2.154 -4.940 1.00 0.00 C ATOM 486 C CYS A 35 6.645 -1.354 -4.227 1.00 0.00 C ATOM 487 O CYS A 35 6.457 -0.908 -3.127 1.00 0.00 O ATOM 488 CB CYS A 35 6.181 -3.393 -5.609 1.00 0.00 C ATOM 489 SG CYS A 35 7.237 -4.257 -4.412 1.00 0.00 S ATOM 0 H CYS A 35 5.152 -1.637 -6.974 1.00 0.00 H new ATOM 0 HA CYS A 35 4.801 -2.465 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.393 -4.058 -5.963 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.765 -3.098 -6.481 1.00 0.00 H new ATOM 494 N ASN A 36 7.759 -1.124 -4.862 1.00 0.00 N ATOM 495 CA ASN A 36 8.823 -0.298 -4.192 1.00 0.00 C ATOM 496 C ASN A 36 8.250 1.066 -3.743 1.00 0.00 C ATOM 497 O ASN A 36 8.419 1.492 -2.616 1.00 0.00 O ATOM 498 CB ASN A 36 9.905 -0.093 -5.274 1.00 0.00 C ATOM 499 CG ASN A 36 11.032 0.786 -4.721 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.931 1.322 -3.635 1.00 0.00 O ATOM 501 ND2 ASN A 36 12.115 0.955 -5.431 1.00 0.00 N ATOM 0 H ASN A 36 7.985 -1.461 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 36 9.216 -0.784 -3.299 1.00 0.00 H new ATOM 0 HB2 ASN A 36 10.305 -1.057 -5.589 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.467 0.374 -6.156 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.874 1.536 -5.074 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.202 0.506 -6.343 1.00 0.00 H new ATOM 508 N LYS A 37 7.614 1.753 -4.644 1.00 0.00 N ATOM 509 CA LYS A 37 7.044 3.108 -4.374 1.00 0.00 C ATOM 510 C LYS A 37 5.948 3.149 -3.288 1.00 0.00 C ATOM 511 O LYS A 37 6.191 3.543 -2.167 1.00 0.00 O ATOM 512 CB LYS A 37 6.458 3.529 -5.719 1.00 0.00 C ATOM 513 CG LYS A 37 6.204 5.040 -5.737 1.00 0.00 C ATOM 514 CD LYS A 37 4.943 5.367 -4.932 1.00 0.00 C ATOM 515 CE LYS A 37 4.269 6.616 -5.515 1.00 0.00 C ATOM 516 NZ LYS A 37 5.287 7.697 -5.387 1.00 0.00 N ATOM 0 H LYS A 37 7.457 1.421 -5.596 1.00 0.00 H new ATOM 0 HA LYS A 37 7.820 3.766 -3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.143 3.259 -6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.526 2.994 -5.901 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.061 5.566 -5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.090 5.386 -6.764 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.253 4.523 -4.959 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.200 5.535 -3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.985 6.462 -6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.358 6.864 -4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.816 8.623 -5.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.789 7.596 -4.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.968 7.627 -6.170 1.00 0.00 H new ATOM 530 N ASN A 38 4.730 2.799 -3.638 1.00 0.00 N ATOM 531 CA ASN A 38 3.606 2.868 -2.690 1.00 0.00 C ATOM 532 C ASN A 38 3.798 1.975 -1.488 1.00 0.00 C ATOM 533 O ASN A 38 3.293 2.250 -0.416 1.00 0.00 O ATOM 534 CB ASN A 38 2.440 2.418 -3.522 1.00 0.00 C ATOM 535 CG ASN A 38 1.973 3.568 -4.405 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.314 4.480 -3.945 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.337 3.589 -5.651 1.00 0.00 N ATOM 0 H ASN A 38 4.478 2.462 -4.567 1.00 0.00 H new ATOM 0 HA ASN A 38 3.485 3.864 -2.263 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.726 1.566 -4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.626 2.086 -2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.070 4.372 -6.247 1.00 0.00 H new ATOM 0 HD22 ASN A 38 2.890 2.822 -6.034 1.00 0.00 H new ATOM 544 N CYS A 39 4.499 0.905 -1.651 1.00 0.00 N ATOM 545 CA CYS A 39 4.689 -0.015 -0.475 1.00 0.00 C ATOM 546 C CYS A 39 5.168 0.759 0.759 1.00 0.00 C ATOM 547 O CYS A 39 4.864 0.401 1.880 1.00 0.00 O ATOM 548 CB CYS A 39 5.751 -1.027 -0.869 1.00 0.00 C ATOM 549 SG CYS A 39 5.040 -2.218 -2.033 1.00 0.00 S ATOM 0 H CYS A 39 4.947 0.616 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 39 3.744 -0.495 -0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.602 -0.520 -1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 39 6.123 -1.544 0.016 1.00 0.00 H new