USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HE2:sc= -6.15! C(o=-7.1!,f=-6.1!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.00482 USER MOD ----------------------------------------------------------------- ATOM 99 N CYS A 8 14.508 4.659 -10.322 1.00 0.00 N ATOM 100 CA CYS A 8 15.535 3.759 -10.832 1.00 0.00 C ATOM 101 C CYS A 8 16.856 4.499 -11.030 1.00 0.00 C ATOM 102 O CYS A 8 16.923 5.485 -11.762 1.00 0.00 O ATOM 103 CB CYS A 8 15.085 3.134 -12.153 1.00 0.00 C ATOM 104 SG CYS A 8 13.590 2.102 -12.017 1.00 0.00 S ATOM 0 HA CYS A 8 15.688 2.968 -10.098 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.900 3.930 -12.874 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.898 2.526 -12.551 1.00 0.00 H new ATOM 109 N GLY A 9 17.904 4.013 -10.371 1.00 0.00 N ATOM 110 CA GLY A 9 19.208 4.639 -10.488 1.00 0.00 C ATOM 111 C GLY A 9 19.352 5.851 -9.588 1.00 0.00 C ATOM 112 O GLY A 9 19.883 6.881 -10.003 1.00 0.00 O ATOM 0 H GLY A 9 17.873 3.198 -9.759 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.981 3.912 -10.239 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.373 4.937 -11.523 1.00 0.00 H new ATOM 116 N SER A 10 18.877 5.728 -8.353 1.00 0.00 N ATOM 117 CA SER A 10 18.951 6.824 -7.394 1.00 0.00 C ATOM 118 C SER A 10 19.560 6.353 -6.077 1.00 0.00 C ATOM 119 O SER A 10 20.322 7.077 -5.438 1.00 0.00 O ATOM 120 CB SER A 10 17.558 7.407 -7.145 1.00 0.00 C ATOM 121 OG SER A 10 17.350 8.578 -7.914 1.00 0.00 O ATOM 0 H SER A 10 18.437 4.881 -7.993 1.00 0.00 H new ATOM 0 HA SER A 10 19.592 7.599 -7.814 1.00 0.00 H new ATOM 0 HB2 SER A 10 16.800 6.665 -7.395 1.00 0.00 H new ATOM 0 HB3 SER A 10 17.441 7.638 -6.086 1.00 0.00 H new ATOM 0 HG SER A 10 16.452 8.930 -7.738 1.00 0.00 H new ATOM 127 N GLY A 11 19.217 5.132 -5.676 1.00 0.00 N ATOM 128 CA GLY A 11 19.738 4.584 -4.438 1.00 0.00 C ATOM 129 C GLY A 11 19.987 3.092 -4.523 1.00 0.00 C ATOM 130 O GLY A 11 21.093 2.656 -4.839 1.00 0.00 O ATOM 0 H GLY A 11 18.588 4.513 -6.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.669 5.090 -4.184 1.00 0.00 H new ATOM 0 HA3 GLY A 11 19.034 4.786 -3.630 1.00 0.00 H new ATOM 134 N GLY A 12 18.953 2.304 -4.240 1.00 0.00 N ATOM 135 CA GLY A 12 19.086 0.860 -4.291 1.00 0.00 C ATOM 136 C GLY A 12 18.438 0.261 -5.523 1.00 0.00 C ATOM 137 O GLY A 12 18.592 -0.930 -5.797 1.00 0.00 O ATOM 0 H GLY A 12 18.027 2.640 -3.977 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.143 0.595 -4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 12 18.635 0.425 -3.399 1.00 0.00 H new ATOM 141 N TRP A 13 17.710 1.086 -6.267 1.00 0.00 N ATOM 142 CA TRP A 13 17.034 0.630 -7.476 1.00 0.00 C ATOM 143 C TRP A 13 17.968 0.697 -8.680 1.00 0.00 C ATOM 144 O TRP A 13 18.548 1.743 -8.969 1.00 0.00 O ATOM 145 CB TRP A 13 15.785 1.474 -7.736 1.00 0.00 C ATOM 146 CG TRP A 13 15.026 1.811 -6.488 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.033 3.003 -5.822 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.150 0.945 -5.758 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.214 2.930 -4.721 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.661 1.679 -4.659 1.00 0.00 C ATOM 151 CE3 TRP A 13 13.731 -0.377 -5.925 1.00 0.00 C ATOM 152 CZ2 TRP A 13 12.774 1.132 -3.735 1.00 0.00 C ATOM 153 CZ3 TRP A 13 12.852 -0.918 -5.006 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.381 -0.165 -3.923 1.00 0.00 C ATOM 0 H TRP A 13 17.573 2.074 -6.054 1.00 0.00 H new ATOM 0 HA TRP A 13 16.738 -0.408 -7.327 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.077 2.398 -8.236 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.127 0.936 -8.419 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.599 3.874 -6.117 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.045 3.686 -4.057 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.088 -0.966 -6.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.409 1.711 -2.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.522 -1.940 -5.125 1.00 0.00 H new ATOM 0 HH2 TRP A 13 11.694 -0.617 -3.223 1.00 0.00 H new ATOM 165 N GLY A 14 18.108 -0.425 -9.378 1.00 0.00 N ATOM 166 CA GLY A 14 18.972 -0.471 -10.543 1.00 0.00 C ATOM 167 C GLY A 14 18.543 0.503 -11.622 1.00 0.00 C ATOM 168 O GLY A 14 17.705 1.377 -11.402 1.00 0.00 O ATOM 0 H GLY A 14 17.639 -1.303 -9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.995 -0.247 -10.242 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.974 -1.482 -10.950 1.00 0.00 H new ATOM 172 N PRO A 15 19.128 0.359 -12.821 1.00 0.00 N ATOM 173 CA PRO A 15 18.818 1.226 -13.962 1.00 0.00 C ATOM 174 C PRO A 15 17.415 0.985 -14.508 1.00 0.00 C ATOM 175 O PRO A 15 16.614 1.913 -14.622 1.00 0.00 O ATOM 176 CB PRO A 15 19.871 0.834 -15.002 1.00 0.00 C ATOM 177 CG PRO A 15 20.246 -0.565 -14.651 1.00 0.00 C ATOM 178 CD PRO A 15 20.136 -0.661 -13.155 1.00 0.00 C ATOM 0 HA PRO A 15 18.840 2.281 -13.690 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.470 0.895 -16.014 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.735 1.498 -14.961 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.583 -1.280 -15.138 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.259 -0.792 -14.983 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.822 -1.655 -12.838 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.090 -0.458 -12.668 1.00 0.00 H new ATOM 186 N CYS A 16 17.122 -0.267 -14.844 1.00 0.00 N ATOM 187 CA CYS A 16 15.815 -0.631 -15.379 1.00 0.00 C ATOM 188 C CYS A 16 15.706 -2.141 -15.567 1.00 0.00 C ATOM 189 O CYS A 16 16.528 -2.754 -16.249 1.00 0.00 O ATOM 190 CB CYS A 16 15.570 0.079 -16.711 1.00 0.00 C ATOM 191 SG CYS A 16 14.402 1.473 -16.608 1.00 0.00 S ATOM 0 H CYS A 16 17.773 -1.047 -14.755 1.00 0.00 H new ATOM 0 HA CYS A 16 15.056 -0.316 -14.663 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.522 0.445 -17.096 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.192 -0.645 -17.432 1.00 0.00 H new ATOM 196 N LEU A 17 14.685 -2.735 -14.958 1.00 0.00 N ATOM 197 CA LEU A 17 14.467 -4.174 -15.059 1.00 0.00 C ATOM 198 C LEU A 17 13.044 -4.478 -15.519 1.00 0.00 C ATOM 199 O LEU A 17 12.082 -3.827 -15.112 1.00 0.00 O ATOM 200 CB LEU A 17 14.733 -4.845 -13.710 1.00 0.00 C ATOM 201 CG LEU A 17 14.333 -6.317 -13.603 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.549 -7.215 -13.771 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.648 -6.587 -12.271 1.00 0.00 C ATOM 0 H LEU A 17 13.996 -2.243 -14.390 1.00 0.00 H new ATOM 0 HA LEU A 17 15.161 -4.571 -15.799 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.797 -4.761 -13.488 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.202 -4.288 -12.938 1.00 0.00 H new ATOM 0 HG LEU A 17 13.629 -6.542 -14.404 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.244 -8.259 -13.692 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.997 -7.041 -14.749 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.278 -6.990 -12.993 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.370 -7.639 -12.212 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.330 -6.345 -11.456 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.753 -5.970 -12.191 1.00 0.00 H new ATOM 215 N PRO A 18 12.907 -5.492 -16.386 1.00 0.00 N ATOM 216 CA PRO A 18 11.606 -5.907 -16.918 1.00 0.00 C ATOM 217 C PRO A 18 10.730 -6.566 -15.858 1.00 0.00 C ATOM 218 O PRO A 18 11.142 -7.528 -15.208 1.00 0.00 O ATOM 219 CB PRO A 18 11.974 -6.915 -18.009 1.00 0.00 C ATOM 220 CG PRO A 18 13.304 -7.447 -17.601 1.00 0.00 C ATOM 221 CD PRO A 18 14.011 -6.311 -16.914 1.00 0.00 C ATOM 0 HA PRO A 18 11.025 -5.059 -17.280 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.233 -7.712 -18.078 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.022 -6.439 -18.988 1.00 0.00 H new ATOM 0 HG2 PRO A 18 13.194 -8.300 -16.932 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.869 -7.792 -18.467 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.664 -6.667 -16.117 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.634 -5.747 -17.608 1.00 0.00 H new ATOM 229 N ILE A 19 9.520 -6.044 -15.688 1.00 0.00 N ATOM 230 CA ILE A 19 8.586 -6.583 -14.708 1.00 0.00 C ATOM 231 C ILE A 19 8.295 -8.055 -14.978 1.00 0.00 C ATOM 232 O ILE A 19 7.837 -8.781 -14.095 1.00 0.00 O ATOM 233 CB ILE A 19 7.259 -5.801 -14.705 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.525 -4.304 -14.537 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.347 -6.310 -13.598 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.270 -3.459 -14.574 1.00 0.00 C ATOM 0 H ILE A 19 9.164 -5.248 -16.217 1.00 0.00 H new ATOM 0 HA ILE A 19 9.060 -6.482 -13.732 1.00 0.00 H new ATOM 0 HB ILE A 19 6.760 -5.957 -15.661 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.037 -4.138 -13.589 1.00 0.00 H new ATOM 0 HG13 ILE A 19 8.200 -3.972 -15.326 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.413 -5.748 -13.609 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.136 -7.367 -13.758 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.838 -6.180 -12.634 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.535 -2.409 -14.449 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.768 -3.595 -15.532 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.602 -3.764 -13.768 1.00 0.00 H new ATOM 248 N VAL A 20 8.565 -8.491 -16.204 1.00 0.00 N ATOM 249 CA VAL A 20 8.335 -9.878 -16.591 1.00 0.00 C ATOM 250 C VAL A 20 9.121 -10.834 -15.700 1.00 0.00 C ATOM 251 O VAL A 20 8.754 -11.999 -15.548 1.00 0.00 O ATOM 252 CB VAL A 20 8.726 -10.123 -18.060 1.00 0.00 C ATOM 253 CG1 VAL A 20 10.237 -10.079 -18.225 1.00 0.00 C ATOM 254 CG2 VAL A 20 8.168 -11.453 -18.545 1.00 0.00 C ATOM 0 H VAL A 20 8.944 -7.903 -16.947 1.00 0.00 H new ATOM 0 HA VAL A 20 7.268 -10.068 -16.471 1.00 0.00 H new ATOM 0 HB VAL A 20 8.294 -9.329 -18.670 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.494 -10.254 -19.270 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.608 -9.101 -17.919 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.693 -10.850 -17.605 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.454 -11.610 -19.585 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.569 -12.261 -17.933 1.00 0.00 H new ATOM 0 HG23 VAL A 20 7.081 -11.442 -18.465 1.00 0.00 H new ATOM 264 N ASP A 21 10.203 -10.333 -15.114 1.00 0.00 N ATOM 265 CA ASP A 21 11.041 -11.143 -14.237 1.00 0.00 C ATOM 266 C ASP A 21 10.960 -10.645 -12.797 1.00 0.00 C ATOM 267 O ASP A 21 11.557 -11.229 -11.893 1.00 0.00 O ATOM 268 CB ASP A 21 12.492 -11.118 -14.718 1.00 0.00 C ATOM 269 CG ASP A 21 13.384 -12.046 -13.916 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.904 -13.126 -13.511 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.561 -11.693 -13.695 1.00 0.00 O ATOM 0 H ASP A 21 10.520 -9.371 -15.230 1.00 0.00 H new ATOM 0 HA ASP A 21 10.674 -12.169 -14.269 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.528 -11.403 -15.769 1.00 0.00 H new ATOM 0 HB3 ASP A 21 12.877 -10.100 -14.650 1.00 0.00 H new ATOM 276 N LEU A 22 10.219 -9.562 -12.592 1.00 0.00 N ATOM 277 CA LEU A 22 10.060 -8.984 -11.262 1.00 0.00 C ATOM 278 C LEU A 22 9.764 -10.066 -10.230 1.00 0.00 C ATOM 279 O LEU A 22 9.281 -11.148 -10.569 1.00 0.00 O ATOM 280 CB LEU A 22 8.937 -7.945 -11.266 1.00 0.00 C ATOM 281 CG LEU A 22 9.230 -6.636 -10.534 1.00 0.00 C ATOM 282 CD1 LEU A 22 10.159 -5.759 -11.360 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.937 -5.898 -10.221 1.00 0.00 C ATOM 0 H LEU A 22 9.719 -9.066 -13.330 1.00 0.00 H new ATOM 0 HA LEU A 22 10.996 -8.496 -10.991 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.690 -7.711 -12.301 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.050 -8.396 -10.821 1.00 0.00 H new ATOM 0 HG LEU A 22 9.727 -6.872 -9.593 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.356 -4.831 -10.823 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.098 -6.285 -11.533 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.689 -5.531 -12.317 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.166 -4.968 -9.700 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.412 -5.674 -11.150 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.305 -6.522 -9.589 1.00 0.00 H new ATOM 295 N LEU A 23 10.053 -9.769 -8.968 1.00 0.00 N ATOM 296 CA LEU A 23 9.815 -10.716 -7.884 1.00 0.00 C ATOM 297 C LEU A 23 9.219 -10.014 -6.669 1.00 0.00 C ATOM 298 O LEU A 23 8.683 -10.659 -5.767 1.00 0.00 O ATOM 299 CB LEU A 23 11.120 -11.414 -7.496 1.00 0.00 C ATOM 300 CG LEU A 23 11.144 -12.069 -6.114 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.053 -13.288 -6.118 1.00 0.00 C ATOM 302 CD2 LEU A 23 11.593 -11.070 -5.058 1.00 0.00 C ATOM 0 H LEU A 23 10.453 -8.879 -8.670 1.00 0.00 H new ATOM 0 HA LEU A 23 9.102 -11.462 -8.235 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.336 -12.178 -8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.928 -10.684 -7.544 1.00 0.00 H new ATOM 0 HG LEU A 23 10.133 -12.395 -5.870 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.058 -13.741 -5.127 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.688 -14.012 -6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.066 -12.986 -6.384 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.604 -11.553 -4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.595 -10.713 -5.298 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.902 -10.227 -5.038 1.00 0.00 H new ATOM 314 N CYS A 24 9.313 -8.689 -6.652 1.00 0.00 N ATOM 315 CA CYS A 24 8.782 -7.898 -5.548 1.00 0.00 C ATOM 316 C CYS A 24 7.454 -7.251 -5.933 1.00 0.00 C ATOM 317 O CYS A 24 6.994 -7.382 -7.067 1.00 0.00 O ATOM 318 CB CYS A 24 9.787 -6.820 -5.136 1.00 0.00 C ATOM 319 SG CYS A 24 11.503 -7.173 -5.635 1.00 0.00 S ATOM 0 H CYS A 24 9.752 -8.140 -7.391 1.00 0.00 H new ATOM 0 HA CYS A 24 8.610 -8.566 -4.704 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.482 -5.869 -5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.752 -6.701 -4.053 1.00 0.00 H new ATOM 324 N ILE A 25 6.845 -6.552 -4.980 1.00 0.00 N ATOM 325 CA ILE A 25 5.572 -5.884 -5.219 1.00 0.00 C ATOM 326 C ILE A 25 5.651 -4.405 -4.857 1.00 0.00 C ATOM 327 O ILE A 25 5.056 -3.558 -5.523 1.00 0.00 O ATOM 328 CB ILE A 25 4.433 -6.538 -4.415 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.367 -8.038 -4.711 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.105 -5.870 -4.739 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.329 -8.770 -3.890 1.00 0.00 C ATOM 0 H ILE A 25 7.213 -6.434 -4.036 1.00 0.00 H new ATOM 0 HA ILE A 25 5.358 -5.984 -6.283 1.00 0.00 H new ATOM 0 HB ILE A 25 4.635 -6.405 -3.352 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.149 -8.182 -5.769 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.345 -8.481 -4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.310 -6.343 -4.163 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.158 -4.812 -4.483 1.00 0.00 H new ATOM 0 HG23 ILE A 25 2.895 -5.976 -5.803 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.338 -9.828 -4.152 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.557 -8.657 -2.830 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.343 -8.354 -4.095 1.00 0.00 H new ATOM 343 N VAL A 26 6.392 -4.100 -3.796 1.00 0.00 N ATOM 344 CA VAL A 26 6.552 -2.723 -3.345 1.00 0.00 C ATOM 345 C VAL A 26 7.753 -2.062 -4.012 1.00 0.00 C ATOM 346 O VAL A 26 8.222 -1.013 -3.571 1.00 0.00 O ATOM 347 CB VAL A 26 6.722 -2.649 -1.816 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.109 -3.123 -1.410 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.467 -1.233 -1.320 1.00 0.00 C ATOM 0 H VAL A 26 6.891 -4.789 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 26 5.644 -2.190 -3.628 1.00 0.00 H new ATOM 0 HB VAL A 26 5.988 -3.309 -1.353 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.211 -3.064 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.250 -4.155 -1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 26 8.862 -2.491 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.591 -1.199 -0.238 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.176 -0.550 -1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.451 -0.935 -1.578 1.00 0.00 H new ATOM 359 N HIS A 27 8.247 -2.684 -5.078 1.00 0.00 N ATOM 360 CA HIS A 27 9.394 -2.156 -5.808 1.00 0.00 C ATOM 361 C HIS A 27 9.121 -0.736 -6.296 1.00 0.00 C ATOM 362 O HIS A 27 8.109 -0.131 -5.942 1.00 0.00 O ATOM 363 CB HIS A 27 9.731 -3.060 -6.994 1.00 0.00 C ATOM 364 CG HIS A 27 8.797 -2.898 -8.154 1.00 0.00 C ATOM 365 ND1 HIS A 27 7.460 -2.691 -8.192 1.00 0.00 N flip ATOM 366 CD2 HIS A 27 9.214 -2.944 -9.468 1.00 0.00 C flip ATOM 367 CE1 HIS A 27 7.097 -2.616 -9.514 1.00 0.00 C flip ATOM 368 NE2 HIS A 27 8.173 -2.771 -10.263 1.00 0.00 N flip ATOM 0 H HIS A 27 7.871 -3.554 -5.455 1.00 0.00 H new ATOM 0 HA HIS A 27 10.245 -2.130 -5.128 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.748 -2.848 -7.324 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.712 -4.099 -6.665 1.00 0.00 H new ATOM 0 HD1 HIS A 27 6.838 -2.606 -7.388 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.232 -3.097 -9.796 1.00 0.00 H new ATOM 0 HE1 HIS A 27 6.094 -2.456 -9.881 1.00 0.00 H new ATOM 376 N VAL A 28 10.031 -0.210 -7.109 1.00 0.00 N ATOM 377 CA VAL A 28 9.889 1.138 -7.646 1.00 0.00 C ATOM 378 C VAL A 28 9.893 1.126 -9.170 1.00 0.00 C ATOM 379 O VAL A 28 10.652 0.384 -9.795 1.00 0.00 O ATOM 380 CB VAL A 28 11.015 2.063 -7.147 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.160 3.269 -8.062 1.00 0.00 C ATOM 382 CG2 VAL A 28 10.750 2.499 -5.714 1.00 0.00 C ATOM 0 H VAL A 28 10.875 -0.697 -7.410 1.00 0.00 H new ATOM 0 HA VAL A 28 8.932 1.520 -7.292 1.00 0.00 H new ATOM 0 HB VAL A 28 11.953 1.508 -7.166 1.00 0.00 H new ATOM 0 HG11 VAL A 28 11.960 3.911 -7.694 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.399 2.933 -9.071 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.224 3.828 -8.078 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.555 3.152 -5.378 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.803 3.037 -5.666 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.701 1.621 -5.070 1.00 0.00 H new ATOM 392 N THR A 29 9.041 1.954 -9.766 1.00 0.00 N ATOM 393 CA THR A 29 8.945 2.039 -11.217 1.00 0.00 C ATOM 394 C THR A 29 8.974 3.489 -11.686 1.00 0.00 C ATOM 395 O THR A 29 8.201 3.886 -12.559 1.00 0.00 O ATOM 396 CB THR A 29 7.659 1.370 -11.736 1.00 0.00 C ATOM 397 OG1 THR A 29 6.590 1.574 -10.805 1.00 0.00 O ATOM 398 CG2 THR A 29 7.873 -0.121 -11.951 1.00 0.00 C ATOM 0 H THR A 29 8.407 2.576 -9.265 1.00 0.00 H new ATOM 0 HA THR A 29 9.809 1.511 -11.621 1.00 0.00 H new ATOM 0 HB THR A 29 7.400 1.825 -12.692 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.775 1.147 -11.143 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.951 -0.572 -12.318 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.667 -0.273 -12.682 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.155 -0.588 -11.007 1.00 0.00 H new ATOM 406 N VAL A 30 9.871 4.278 -11.103 1.00 0.00 N ATOM 407 CA VAL A 30 10.002 5.684 -11.462 1.00 0.00 C ATOM 408 C VAL A 30 11.295 5.937 -12.230 1.00 0.00 C ATOM 409 O VAL A 30 12.342 5.380 -11.905 1.00 0.00 O ATOM 410 CB VAL A 30 9.974 6.588 -10.215 1.00 0.00 C ATOM 411 CG1 VAL A 30 9.850 8.050 -10.617 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.837 6.182 -9.290 1.00 0.00 C ATOM 0 H VAL A 30 10.518 3.966 -10.379 1.00 0.00 H new ATOM 0 HA VAL A 30 9.151 5.928 -12.098 1.00 0.00 H new ATOM 0 HB VAL A 30 10.913 6.464 -9.676 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.832 8.673 -9.723 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.701 8.330 -11.237 1.00 0.00 H new ATOM 0 HG13 VAL A 30 8.928 8.196 -11.179 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.831 6.831 -8.414 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.888 6.276 -9.817 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.976 5.148 -8.975 1.00 0.00 H new ATOM 422 N GLY A 31 11.214 6.784 -13.253 1.00 0.00 N ATOM 423 CA GLY A 31 12.385 7.096 -14.051 1.00 0.00 C ATOM 424 C GLY A 31 12.643 6.064 -15.130 1.00 0.00 C ATOM 425 O GLY A 31 13.514 6.248 -15.981 1.00 0.00 O ATOM 0 H GLY A 31 10.359 7.259 -13.542 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.256 8.075 -14.512 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.257 7.163 -13.400 1.00 0.00 H new ATOM 429 N CYS A 32 11.886 4.972 -15.096 1.00 0.00 N ATOM 430 CA CYS A 32 12.038 3.904 -16.077 1.00 0.00 C ATOM 431 C CYS A 32 10.981 4.016 -17.171 1.00 0.00 C ATOM 432 O CYS A 32 10.165 4.937 -17.168 1.00 0.00 O ATOM 433 CB CYS A 32 11.939 2.538 -15.394 1.00 0.00 C ATOM 434 SG CYS A 32 13.540 1.862 -14.847 1.00 0.00 S ATOM 0 H CYS A 32 11.161 4.804 -14.399 1.00 0.00 H new ATOM 0 HA CYS A 32 13.022 4.003 -16.536 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.278 2.622 -14.531 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.475 1.832 -16.083 1.00 0.00 H new ATOM 439 N SER A 33 11.001 3.071 -18.105 1.00 0.00 N ATOM 440 CA SER A 33 10.047 3.064 -19.208 1.00 0.00 C ATOM 441 C SER A 33 8.807 2.252 -18.848 1.00 0.00 C ATOM 442 O SER A 33 8.888 1.265 -18.119 1.00 0.00 O ATOM 443 CB SER A 33 10.697 2.493 -20.469 1.00 0.00 C ATOM 444 OG SER A 33 12.110 2.567 -20.394 1.00 0.00 O ATOM 0 H SER A 33 11.668 2.299 -18.120 1.00 0.00 H new ATOM 0 HA SER A 33 9.743 4.093 -19.400 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.391 1.455 -20.601 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.347 3.043 -21.343 1.00 0.00 H new ATOM 0 HG SER A 33 12.501 2.194 -21.212 1.00 0.00 H new ATOM 450 N GLY A 34 7.658 2.676 -19.367 1.00 0.00 N ATOM 451 CA GLY A 34 6.417 1.978 -19.090 1.00 0.00 C ATOM 452 C GLY A 34 6.506 0.495 -19.388 1.00 0.00 C ATOM 453 O GLY A 34 6.569 0.090 -20.548 1.00 0.00 O ATOM 0 H GLY A 34 7.565 3.490 -19.974 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.150 2.119 -18.043 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.616 2.417 -19.685 1.00 0.00 H new ATOM 457 N GLY A 35 6.515 -0.319 -18.336 1.00 0.00 N ATOM 458 CA GLY A 35 6.600 -1.757 -18.512 1.00 0.00 C ATOM 459 C GLY A 35 7.829 -2.350 -17.852 1.00 0.00 C ATOM 460 O GLY A 35 7.980 -3.571 -17.787 1.00 0.00 O ATOM 0 H GLY A 35 6.465 -0.008 -17.366 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.707 -2.224 -18.097 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.615 -1.989 -19.577 1.00 0.00 H new ATOM 464 N PHE A 36 8.711 -1.486 -17.361 1.00 0.00 N ATOM 465 CA PHE A 36 9.934 -1.931 -16.705 1.00 0.00 C ATOM 466 C PHE A 36 10.121 -1.224 -15.366 1.00 0.00 C ATOM 467 O PHE A 36 10.036 0.000 -15.280 1.00 0.00 O ATOM 468 CB PHE A 36 11.144 -1.671 -17.605 1.00 0.00 C ATOM 469 CG PHE A 36 10.999 -2.244 -18.985 1.00 0.00 C ATOM 470 CD1 PHE A 36 10.255 -1.582 -19.949 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.604 -3.445 -19.319 1.00 0.00 C ATOM 472 CE1 PHE A 36 10.119 -2.106 -21.221 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.473 -3.973 -20.589 1.00 0.00 C ATOM 474 CZ PHE A 36 10.728 -3.304 -21.541 1.00 0.00 C ATOM 0 H PHE A 36 8.601 -0.473 -17.405 1.00 0.00 H new ATOM 0 HA PHE A 36 9.849 -3.002 -16.522 1.00 0.00 H new ATOM 0 HB2 PHE A 36 11.305 -0.596 -17.682 1.00 0.00 H new ATOM 0 HB3 PHE A 36 12.033 -2.094 -17.136 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.776 -0.646 -19.704 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.185 -3.974 -18.578 1.00 0.00 H new ATOM 0 HE1 PHE A 36 9.538 -1.580 -21.963 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.953 -4.908 -20.837 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.622 -3.717 -22.533 1.00 0.00 H new ATOM 484 N GLY A 37 10.375 -2.006 -14.321 1.00 0.00 N ATOM 485 CA GLY A 37 10.570 -1.438 -12.999 1.00 0.00 C ATOM 486 C GLY A 37 11.920 -1.792 -12.409 1.00 0.00 C ATOM 487 O GLY A 37 12.779 -2.348 -13.094 1.00 0.00 O ATOM 0 H GLY A 37 10.449 -3.022 -14.366 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.475 -0.354 -13.055 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.782 -1.793 -12.335 1.00 0.00 H new ATOM 491 N CYS A 38 12.111 -1.467 -11.135 1.00 0.00 N ATOM 492 CA CYS A 38 13.368 -1.751 -10.453 1.00 0.00 C ATOM 493 C CYS A 38 13.121 -2.133 -8.996 1.00 0.00 C ATOM 494 O CYS A 38 12.229 -1.591 -8.342 1.00 0.00 O ATOM 495 CB CYS A 38 14.296 -0.537 -10.523 1.00 0.00 C ATOM 496 SG CYS A 38 14.337 0.275 -12.153 1.00 0.00 S ATOM 0 H CYS A 38 11.411 -1.006 -10.554 1.00 0.00 H new ATOM 0 HA CYS A 38 13.844 -2.593 -10.956 1.00 0.00 H new ATOM 0 HB2 CYS A 38 13.982 0.190 -9.774 1.00 0.00 H new ATOM 0 HB3 CYS A 38 15.306 -0.850 -10.259 1.00 0.00 H new ATOM 501 N CYS A 39 13.918 -3.070 -8.493 1.00 0.00 N ATOM 502 CA CYS A 39 13.788 -3.526 -7.114 1.00 0.00 C ATOM 503 C CYS A 39 15.050 -3.212 -6.316 1.00 0.00 C ATOM 504 O CYS A 39 16.076 -2.834 -6.882 1.00 0.00 O ATOM 505 CB CYS A 39 13.508 -5.030 -7.077 1.00 0.00 C ATOM 506 SG CYS A 39 12.438 -5.553 -5.699 1.00 0.00 S ATOM 0 H CYS A 39 14.661 -3.529 -9.020 1.00 0.00 H new ATOM 0 HA CYS A 39 12.951 -2.996 -6.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.042 -5.325 -8.017 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.456 -5.564 -7.010 1.00 0.00 H new ATOM 511 N ARG A 40 14.966 -3.371 -5.000 1.00 0.00 N ATOM 512 CA ARG A 40 16.100 -3.104 -4.123 1.00 0.00 C ATOM 513 C ARG A 40 17.246 -4.070 -4.408 1.00 0.00 C ATOM 514 O ARG A 40 17.136 -5.271 -4.156 1.00 0.00 O ATOM 515 CB ARG A 40 15.677 -3.216 -2.658 1.00 0.00 C ATOM 516 CG ARG A 40 14.480 -2.349 -2.302 1.00 0.00 C ATOM 517 CD ARG A 40 14.897 -0.918 -2.001 1.00 0.00 C ATOM 518 NE ARG A 40 15.640 -0.816 -0.748 1.00 0.00 N ATOM 519 CZ ARG A 40 16.650 0.026 -0.558 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.035 0.835 -1.535 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.276 0.060 0.611 1.00 0.00 N ATOM 0 H ARG A 40 14.124 -3.684 -4.517 1.00 0.00 H new ATOM 0 HA ARG A 40 16.446 -2.089 -4.317 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.440 -4.256 -2.435 1.00 0.00 H new ATOM 0 HB3 ARG A 40 16.518 -2.938 -2.023 1.00 0.00 H new ATOM 0 HG2 ARG A 40 13.767 -2.355 -3.126 1.00 0.00 H new ATOM 0 HG3 ARG A 40 13.969 -2.770 -1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 40 15.511 -0.540 -2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.011 -0.286 -1.949 1.00 0.00 H new ATOM 0 HE ARG A 40 15.369 -1.425 0.024 1.00 0.00 H new ATOM 0 HH11 ARG A 40 16.556 0.812 -2.435 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.811 1.481 -1.387 1.00 0.00 H new ATOM 0 HH21 ARG A 40 16.982 -0.561 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.051 0.707 0.756 1.00 0.00 H new ATOM 535 N ILE A 41 18.344 -3.539 -4.934 1.00 0.00 N ATOM 536 CA ILE A 41 19.510 -4.354 -5.252 1.00 0.00 C ATOM 537 C ILE A 41 20.630 -4.129 -4.243 1.00 0.00 C ATOM 538 O ILE A 41 21.165 -5.078 -3.671 1.00 0.00 O ATOM 539 CB ILE A 41 20.040 -4.050 -6.666 1.00 0.00 C ATOM 540 CG1 ILE A 41 18.959 -4.334 -7.712 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.289 -4.872 -6.951 1.00 0.00 C ATOM 542 CD1 ILE A 41 19.391 -4.020 -9.127 1.00 0.00 C ATOM 0 H ILE A 41 18.451 -2.548 -5.149 1.00 0.00 H new ATOM 0 HA ILE A 41 19.189 -5.395 -5.208 1.00 0.00 H new ATOM 0 HB ILE A 41 20.303 -2.994 -6.720 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.674 -5.384 -7.652 1.00 0.00 H new ATOM 0 HG13 ILE A 41 18.071 -3.749 -7.473 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.652 -4.647 -7.954 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.061 -4.626 -6.222 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.050 -5.933 -6.882 1.00 0.00 H new ATOM 0 HD11 ILE A 41 18.576 -4.245 -9.815 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.648 -2.964 -9.203 1.00 0.00 H new ATOM 0 HD13 ILE A 41 20.261 -4.625 -9.385 1.00 0.00 H new ATOM 554 N GLY A 42 20.980 -2.864 -4.026 1.00 0.00 N ATOM 555 CA GLY A 42 22.033 -2.537 -3.084 1.00 0.00 C ATOM 556 C GLY A 42 21.708 -1.310 -2.254 1.00 0.00 C ATOM 557 O GLY A 42 20.955 -1.391 -1.284 1.00 0.00 O ATOM 0 H GLY A 42 20.552 -2.061 -4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.200 -3.386 -2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.963 -2.369 -3.627 1.00 0.00 H new