USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 1 GLU N :NH3+ 143:sc= 0.0145 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00486) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -1.29 K(o=-1.3,f=-4.4!) USER MOD Single : A 14 HIS : no HD1:sc= -0.182 X(o=-0.18,f=-0.4) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -154:sc= -0.0699 (180deg=-0.315) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0452 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= -1.44 (180deg=-2.65!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.061 -0.936 16.466 1.00 1.00 N ATOM 2 CA GLU A 1 -6.306 0.047 15.645 1.00 1.00 C ATOM 3 C GLU A 1 -6.822 0.079 14.210 1.00 1.00 C ATOM 4 O GLU A 1 -7.199 -0.952 13.653 1.00 1.00 O ATOM 5 CB GLU A 1 -4.826 -0.336 15.666 1.00 1.00 C ATOM 6 CG GLU A 1 -3.912 0.732 15.107 1.00 1.00 C ATOM 7 CD GLU A 1 -3.564 1.799 16.125 1.00 1.00 C ATOM 8 OE1 GLU A 1 -4.495 2.362 16.738 1.00 1.00 O ATOM 9 OE2 GLU A 1 -2.359 2.073 16.309 1.00 1.00 O ATOM 0 H1 GLU A 1 -6.413 -1.403 17.132 1.00 1.00 H new ATOM 0 H2 GLU A 1 -7.808 -0.444 16.997 1.00 1.00 H new ATOM 0 H3 GLU A 1 -7.492 -1.650 15.844 1.00 1.00 H new ATOM 0 HA GLU A 1 -6.442 1.044 16.064 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.531 -0.553 16.693 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -4.689 -1.254 15.094 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.994 0.267 14.747 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.391 1.200 14.247 1.00 1.00 H new ATOM 18 N ASP A 2 -6.834 1.268 13.616 1.00 1.00 N ATOM 19 CA ASP A 2 -7.302 1.432 12.245 1.00 1.00 C ATOM 20 C ASP A 2 -6.459 0.604 11.281 1.00 1.00 C ATOM 21 O ASP A 2 -5.308 0.278 11.571 1.00 1.00 O ATOM 22 CB ASP A 2 -7.260 2.906 11.841 1.00 1.00 C ATOM 23 CG ASP A 2 -8.246 3.230 10.735 1.00 1.00 C ATOM 24 OD1 ASP A 2 -9.467 3.168 10.991 1.00 1.00 O ATOM 25 OD2 ASP A 2 -7.797 3.546 9.613 1.00 1.00 O ATOM 0 H ASP A 2 -6.525 2.131 14.063 1.00 1.00 H new ATOM 0 HA ASP A 2 -8.332 1.079 12.195 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -7.478 3.525 12.711 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -6.253 3.161 11.512 1.00 1.00 H new ATOM 30 N CYS A 3 -7.040 0.264 10.135 1.00 1.00 N ATOM 31 CA CYS A 3 -6.339 -0.529 9.132 1.00 1.00 C ATOM 32 C CYS A 3 -5.163 0.246 8.547 1.00 1.00 C ATOM 33 O CYS A 3 -4.921 1.399 8.907 1.00 1.00 O ATOM 34 CB CYS A 3 -7.300 -0.952 8.017 1.00 1.00 C ATOM 35 SG CYS A 3 -7.745 -2.720 8.056 1.00 1.00 S ATOM 0 H CYS A 3 -7.992 0.525 9.878 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.951 -1.423 9.620 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -8.210 -0.357 8.090 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.846 -0.723 7.053 1.00 1.00 H new ATOM 40 N ILE A 4 -4.433 -0.400 7.646 1.00 1.00 N ATOM 41 CA ILE A 4 -3.274 0.218 7.006 1.00 1.00 C ATOM 42 C ILE A 4 -3.702 1.326 6.045 1.00 1.00 C ATOM 43 O ILE A 4 -4.445 1.077 5.095 1.00 1.00 O ATOM 44 CB ILE A 4 -2.420 -0.807 6.218 1.00 1.00 C ATOM 45 CG1 ILE A 4 -2.632 -2.236 6.733 1.00 1.00 C ATOM 46 CG2 ILE A 4 -0.948 -0.433 6.298 1.00 1.00 C ATOM 47 CD1 ILE A 4 -2.502 -2.370 8.236 1.00 1.00 C ATOM 0 H ILE A 4 -4.622 -1.354 7.340 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.671 0.633 7.814 1.00 1.00 H new ATOM 0 HB ILE A 4 -2.743 -0.779 5.177 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -3.622 -2.578 6.432 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -1.908 -2.896 6.255 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -0.357 -1.160 5.741 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -0.801 0.559 5.870 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.630 -0.429 7.340 1.00 1.00 H new ATOM 0 HD11 ILE A 4 -2.665 -3.409 8.524 1.00 1.00 H new ATOM 0 HD12 ILE A 4 -1.503 -2.060 8.544 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -3.244 -1.738 8.723 1.00 1.00 H new ATOM 59 N PRO A 5 -3.233 2.568 6.267 1.00 1.00 N ATOM 60 CA PRO A 5 -3.573 3.698 5.399 1.00 1.00 C ATOM 61 C PRO A 5 -3.189 3.430 3.948 1.00 1.00 C ATOM 62 O PRO A 5 -2.147 2.835 3.674 1.00 1.00 O ATOM 63 CB PRO A 5 -2.746 4.857 5.964 1.00 1.00 C ATOM 64 CG PRO A 5 -2.418 4.462 7.359 1.00 1.00 C ATOM 65 CD PRO A 5 -2.335 2.965 7.365 1.00 1.00 C ATOM 0 HA PRO A 5 -4.645 3.897 5.389 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -1.841 5.017 5.378 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -3.310 5.790 5.942 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -1.474 4.905 7.677 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -3.183 4.812 8.052 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -1.316 2.619 7.195 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -2.659 2.549 8.319 1.00 1.00 H new ATOM 73 N LYS A 6 -4.035 3.863 3.022 1.00 1.00 N ATOM 74 CA LYS A 6 -3.778 3.659 1.604 1.00 1.00 C ATOM 75 C LYS A 6 -2.640 4.552 1.119 1.00 1.00 C ATOM 76 O LYS A 6 -2.380 5.611 1.690 1.00 1.00 O ATOM 77 CB LYS A 6 -5.046 3.922 0.786 1.00 1.00 C ATOM 78 CG LYS A 6 -5.372 5.396 0.617 1.00 1.00 C ATOM 79 CD LYS A 6 -6.738 5.594 -0.020 1.00 1.00 C ATOM 80 CE LYS A 6 -7.409 6.861 0.484 1.00 1.00 C ATOM 81 NZ LYS A 6 -7.970 6.687 1.852 1.00 1.00 N ATOM 0 H LYS A 6 -4.903 4.357 3.228 1.00 1.00 H new ATOM 0 HA LYS A 6 -3.479 2.620 1.462 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -4.932 3.469 -0.199 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -5.888 3.426 1.269 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -5.347 5.889 1.589 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -4.609 5.870 -0.000 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -6.632 5.644 -1.104 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -7.371 4.734 0.199 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -6.686 7.677 0.489 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -8.207 7.146 -0.202 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -8.477 7.551 2.132 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -8.628 5.882 1.857 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -7.197 6.507 2.524 1.00 1.00 H new ATOM 95 N TRP A 7 -1.968 4.116 0.059 1.00 1.00 N ATOM 96 CA TRP A 7 -0.857 4.871 -0.510 1.00 1.00 C ATOM 97 C TRP A 7 0.218 5.150 0.537 1.00 1.00 C ATOM 98 O TRP A 7 0.934 6.148 0.454 1.00 1.00 O ATOM 99 CB TRP A 7 -1.362 6.186 -1.107 1.00 1.00 C ATOM 100 CG TRP A 7 -2.259 5.993 -2.291 1.00 1.00 C ATOM 101 CD1 TRP A 7 -3.420 5.277 -2.332 1.00 1.00 C ATOM 102 CD2 TRP A 7 -2.066 6.521 -3.609 1.00 1.00 C ATOM 103 NE1 TRP A 7 -3.962 5.328 -3.593 1.00 1.00 N ATOM 104 CE2 TRP A 7 -3.150 6.086 -4.395 1.00 1.00 C ATOM 105 CE3 TRP A 7 -1.083 7.320 -4.200 1.00 1.00 C ATOM 106 CZ2 TRP A 7 -3.277 6.423 -5.740 1.00 1.00 C ATOM 107 CZ3 TRP A 7 -1.211 7.654 -5.535 1.00 1.00 C ATOM 108 CH2 TRP A 7 -2.300 7.207 -6.292 1.00 1.00 C ATOM 0 H TRP A 7 -2.174 3.242 -0.425 1.00 1.00 H new ATOM 0 HA TRP A 7 -0.411 4.267 -1.300 1.00 1.00 H new ATOM 0 HB2 TRP A 7 -1.900 6.743 -0.339 1.00 1.00 H new ATOM 0 HB3 TRP A 7 -0.507 6.795 -1.403 1.00 1.00 H new ATOM 0 HD1 TRP A 7 -3.850 4.747 -1.495 1.00 1.00 H new ATOM 0 HE1 TRP A 7 -4.828 4.875 -3.885 1.00 1.00 H new ATOM 0 HE3 TRP A 7 -0.239 7.670 -3.624 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 -4.116 6.078 -6.326 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 -0.457 8.271 -6.002 1.00 1.00 H new ATOM 0 HH2 TRP A 7 -2.371 7.486 -7.333 1.00 1.00 H new ATOM 119 N LYS A 8 0.328 4.261 1.519 1.00 1.00 N ATOM 120 CA LYS A 8 1.318 4.410 2.579 1.00 1.00 C ATOM 121 C LYS A 8 2.415 3.358 2.446 1.00 1.00 C ATOM 122 O LYS A 8 2.184 2.276 1.909 1.00 1.00 O ATOM 123 CB LYS A 8 0.648 4.303 3.951 1.00 1.00 C ATOM 124 CG LYS A 8 0.915 5.498 4.853 1.00 1.00 C ATOM 125 CD LYS A 8 0.418 6.793 4.227 1.00 1.00 C ATOM 126 CE LYS A 8 -0.517 7.543 5.162 1.00 1.00 C ATOM 127 NZ LYS A 8 -0.356 9.019 5.044 1.00 1.00 N ATOM 0 H LYS A 8 -0.257 3.429 1.602 1.00 1.00 H new ATOM 0 HA LYS A 8 1.773 5.396 2.485 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -0.428 4.195 3.813 1.00 1.00 H new ATOM 0 HB3 LYS A 8 0.998 3.398 4.448 1.00 1.00 H new ATOM 0 HG2 LYS A 8 0.424 5.346 5.814 1.00 1.00 H new ATOM 0 HG3 LYS A 8 1.984 5.575 5.049 1.00 1.00 H new ATOM 0 HD2 LYS A 8 1.269 7.427 3.977 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -0.100 6.572 3.294 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -1.549 7.272 4.938 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -0.323 7.238 6.190 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -1.011 9.493 5.698 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 0.622 9.282 5.282 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -0.566 9.314 4.069 1.00 1.00 H new ATOM 141 N GLY A 9 3.610 3.685 2.935 1.00 1.00 N ATOM 142 CA GLY A 9 4.732 2.764 2.861 1.00 1.00 C ATOM 143 C GLY A 9 4.360 1.339 3.220 1.00 1.00 C ATOM 144 O GLY A 9 3.317 1.093 3.825 1.00 1.00 O ATOM 0 H GLY A 9 3.821 4.577 3.383 1.00 1.00 H new ATOM 0 HA2 GLY A 9 5.142 2.782 1.851 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.520 3.107 3.532 1.00 1.00 H new ATOM 148 N CYS A 10 5.219 0.400 2.841 1.00 1.00 N ATOM 149 CA CYS A 10 4.984 -1.013 3.120 1.00 1.00 C ATOM 150 C CYS A 10 5.688 -1.455 4.400 1.00 1.00 C ATOM 151 O CYS A 10 5.477 -2.570 4.877 1.00 1.00 O ATOM 152 CB CYS A 10 5.455 -1.871 1.946 1.00 1.00 C ATOM 153 SG CYS A 10 4.312 -3.219 1.502 1.00 1.00 S ATOM 0 H CYS A 10 6.086 0.591 2.339 1.00 1.00 H new ATOM 0 HA CYS A 10 3.911 -1.148 3.259 1.00 1.00 H new ATOM 0 HB2 CYS A 10 5.599 -1.230 1.076 1.00 1.00 H new ATOM 0 HB3 CYS A 10 6.427 -2.299 2.190 1.00 1.00 H new ATOM 158 N VAL A 11 6.525 -0.577 4.951 1.00 1.00 N ATOM 159 CA VAL A 11 7.263 -0.874 6.179 1.00 1.00 C ATOM 160 C VAL A 11 6.385 -1.603 7.195 1.00 1.00 C ATOM 161 O VAL A 11 5.159 -1.556 7.110 1.00 1.00 O ATOM 162 CB VAL A 11 7.818 0.409 6.825 1.00 1.00 C ATOM 163 CG1 VAL A 11 8.734 0.070 7.990 1.00 1.00 C ATOM 164 CG2 VAL A 11 8.549 1.254 5.792 1.00 1.00 C ATOM 0 H VAL A 11 6.710 0.349 4.565 1.00 1.00 H new ATOM 0 HA VAL A 11 8.094 -1.520 5.896 1.00 1.00 H new ATOM 0 HB VAL A 11 6.980 0.990 7.210 1.00 1.00 H new ATOM 0 HG11 VAL A 11 9.116 0.990 8.433 1.00 1.00 H new ATOM 0 HG12 VAL A 11 8.176 -0.490 8.741 1.00 1.00 H new ATOM 0 HG13 VAL A 11 9.568 -0.534 7.633 1.00 1.00 H new ATOM 0 HG21 VAL A 11 8.934 2.156 6.267 1.00 1.00 H new ATOM 0 HG22 VAL A 11 9.377 0.682 5.374 1.00 1.00 H new ATOM 0 HG23 VAL A 11 7.860 1.530 4.994 1.00 1.00 H new ATOM 174 N ASN A 12 7.023 -2.284 8.145 1.00 1.00 N ATOM 175 CA ASN A 12 6.312 -3.034 9.171 1.00 1.00 C ATOM 176 C ASN A 12 5.747 -4.323 8.587 1.00 1.00 C ATOM 177 O ASN A 12 4.580 -4.386 8.203 1.00 1.00 O ATOM 178 CB ASN A 12 5.193 -2.190 9.782 1.00 1.00 C ATOM 179 CG ASN A 12 4.533 -2.870 10.964 1.00 1.00 C ATOM 180 OD1 ASN A 12 4.932 -3.961 11.371 1.00 1.00 O ATOM 181 ND2 ASN A 12 3.518 -2.225 11.525 1.00 1.00 N ATOM 0 H ASN A 12 8.039 -2.330 8.223 1.00 1.00 H new ATOM 0 HA ASN A 12 7.018 -3.288 9.962 1.00 1.00 H new ATOM 0 HB2 ASN A 12 5.599 -1.229 10.100 1.00 1.00 H new ATOM 0 HB3 ASN A 12 4.442 -1.982 9.020 1.00 1.00 H new ATOM 0 HD21 ASN A 12 3.036 -2.632 12.326 1.00 1.00 H new ATOM 0 HD22 ASN A 12 3.220 -1.322 11.155 1.00 1.00 H new ATOM 188 N ARG A 13 6.599 -5.347 8.526 1.00 1.00 N ATOM 189 CA ARG A 13 6.231 -6.661 7.994 1.00 1.00 C ATOM 190 C ARG A 13 6.331 -6.712 6.468 1.00 1.00 C ATOM 191 O ARG A 13 6.367 -7.794 5.882 1.00 1.00 O ATOM 192 CB ARG A 13 4.824 -7.056 8.444 1.00 1.00 C ATOM 193 CG ARG A 13 4.588 -6.850 9.930 1.00 1.00 C ATOM 194 CD ARG A 13 5.602 -7.604 10.766 1.00 1.00 C ATOM 195 NE ARG A 13 5.091 -7.977 12.040 1.00 1.00 N ATOM 196 CZ ARG A 13 5.428 -7.401 13.169 1.00 1.00 C ATOM 197 NH1 ARG A 13 6.098 -6.256 13.199 1.00 1.00 N ATOM 198 NH2 ARG A 13 5.066 -7.995 14.261 1.00 1.00 N ATOM 0 H ARG A 13 7.566 -5.289 8.845 1.00 1.00 H new ATOM 0 HA ARG A 13 6.946 -7.378 8.397 1.00 1.00 H new ATOM 0 HB2 ARG A 13 4.094 -6.473 7.883 1.00 1.00 H new ATOM 0 HB3 ARG A 13 4.652 -8.104 8.198 1.00 1.00 H new ATOM 0 HG2 ARG A 13 4.642 -5.787 10.163 1.00 1.00 H new ATOM 0 HG3 ARG A 13 3.583 -7.183 10.189 1.00 1.00 H new ATOM 0 HD2 ARG A 13 5.917 -8.499 10.229 1.00 1.00 H new ATOM 0 HD3 ARG A 13 6.489 -6.985 10.901 1.00 1.00 H new ATOM 0 HE ARG A 13 4.418 -8.743 12.078 1.00 1.00 H new ATOM 0 HH11 ARG A 13 6.366 -5.799 12.327 1.00 1.00 H new ATOM 0 HH12 ARG A 13 6.345 -5.833 14.094 1.00 1.00 H new ATOM 0 HH21 ARG A 13 4.543 -8.870 14.217 1.00 1.00 H new ATOM 0 HH22 ARG A 13 5.303 -7.588 15.166 1.00 1.00 H new ATOM 212 N HIS A 14 6.384 -5.546 5.825 1.00 1.00 N ATOM 213 CA HIS A 14 6.489 -5.479 4.370 1.00 1.00 C ATOM 214 C HIS A 14 5.414 -6.330 3.697 1.00 1.00 C ATOM 215 O HIS A 14 5.642 -7.497 3.378 1.00 1.00 O ATOM 216 CB HIS A 14 7.878 -5.937 3.919 1.00 1.00 C ATOM 217 CG HIS A 14 8.688 -4.849 3.284 1.00 1.00 C ATOM 218 ND1 HIS A 14 8.606 -3.528 3.669 1.00 1.00 N ATOM 219 CD2 HIS A 14 9.601 -4.892 2.285 1.00 1.00 C ATOM 220 CE1 HIS A 14 9.432 -2.805 2.934 1.00 1.00 C ATOM 221 NE2 HIS A 14 10.048 -3.609 2.087 1.00 1.00 N ATOM 0 H HIS A 14 6.356 -4.638 6.288 1.00 1.00 H new ATOM 0 HA HIS A 14 6.338 -4.442 4.070 1.00 1.00 H new ATOM 0 HB2 HIS A 14 8.420 -6.328 4.780 1.00 1.00 H new ATOM 0 HB3 HIS A 14 7.769 -6.759 3.211 1.00 1.00 H new ATOM 0 HD2 HIS A 14 9.918 -5.772 1.745 1.00 1.00 H new ATOM 0 HE1 HIS A 14 9.578 -1.738 3.013 1.00 1.00 H new ATOM 0 HE2 HIS A 14 10.743 -3.323 1.397 1.00 1.00 H new ATOM 230 N GLY A 15 4.245 -5.736 3.483 1.00 1.00 N ATOM 231 CA GLY A 15 3.155 -6.454 2.847 1.00 1.00 C ATOM 232 C GLY A 15 2.043 -6.798 3.816 1.00 1.00 C ATOM 233 O GLY A 15 1.410 -7.847 3.699 1.00 1.00 O ATOM 0 H GLY A 15 4.032 -4.772 3.738 1.00 1.00 H new ATOM 0 HA2 GLY A 15 2.751 -5.849 2.035 1.00 1.00 H new ATOM 0 HA3 GLY A 15 3.540 -7.371 2.400 1.00 1.00 H new ATOM 237 N ASP A 16 1.808 -5.913 4.777 1.00 1.00 N ATOM 238 CA ASP A 16 0.766 -6.126 5.774 1.00 1.00 C ATOM 239 C ASP A 16 -0.493 -5.339 5.427 1.00 1.00 C ATOM 240 O ASP A 16 -1.289 -5.009 6.306 1.00 1.00 O ATOM 241 CB ASP A 16 1.270 -5.715 7.156 1.00 1.00 C ATOM 242 CG ASP A 16 1.665 -6.906 8.005 1.00 1.00 C ATOM 243 OD1 ASP A 16 2.291 -7.841 7.464 1.00 1.00 O ATOM 244 OD2 ASP A 16 1.349 -6.904 9.215 1.00 1.00 O ATOM 0 H ASP A 16 2.325 -5.041 4.887 1.00 1.00 H new ATOM 0 HA ASP A 16 0.516 -7.187 5.782 1.00 1.00 H new ATOM 0 HB2 ASP A 16 2.128 -5.052 7.044 1.00 1.00 H new ATOM 0 HB3 ASP A 16 0.493 -5.148 7.669 1.00 1.00 H new ATOM 249 N CYS A 17 -0.666 -5.042 4.141 1.00 1.00 N ATOM 250 CA CYS A 17 -1.831 -4.291 3.669 1.00 1.00 C ATOM 251 C CYS A 17 -3.112 -4.782 4.345 1.00 1.00 C ATOM 252 O CYS A 17 -3.216 -5.949 4.722 1.00 1.00 O ATOM 253 CB CYS A 17 -1.963 -4.416 2.148 1.00 1.00 C ATOM 254 SG CYS A 17 -0.439 -4.021 1.225 1.00 1.00 S ATOM 0 H CYS A 17 -0.013 -5.310 3.404 1.00 1.00 H new ATOM 0 HA CYS A 17 -1.684 -3.243 3.931 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -2.268 -5.434 1.904 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.760 -3.755 1.809 1.00 1.00 H new ATOM 259 N CYS A 18 -4.080 -3.884 4.504 1.00 1.00 N ATOM 260 CA CYS A 18 -5.345 -4.233 5.144 1.00 1.00 C ATOM 261 C CYS A 18 -6.173 -5.159 4.249 1.00 1.00 C ATOM 262 O CYS A 18 -5.963 -6.372 4.243 1.00 1.00 O ATOM 263 CB CYS A 18 -6.121 -2.964 5.500 1.00 1.00 C ATOM 264 SG CYS A 18 -7.821 -3.251 6.097 1.00 1.00 S ATOM 0 H CYS A 18 -4.014 -2.913 4.200 1.00 1.00 H new ATOM 0 HA CYS A 18 -5.133 -4.774 6.066 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -5.569 -2.420 6.266 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -6.163 -2.322 4.620 1.00 1.00 H new ATOM 269 N GLU A 19 -7.106 -4.589 3.488 1.00 1.00 N ATOM 270 CA GLU A 19 -7.944 -5.376 2.593 1.00 1.00 C ATOM 271 C GLU A 19 -7.084 -6.073 1.541 1.00 1.00 C ATOM 272 O GLU A 19 -5.900 -6.325 1.768 1.00 1.00 O ATOM 273 CB GLU A 19 -8.987 -4.475 1.923 1.00 1.00 C ATOM 274 CG GLU A 19 -9.649 -3.495 2.877 1.00 1.00 C ATOM 275 CD GLU A 19 -10.968 -2.967 2.348 1.00 1.00 C ATOM 276 OE1 GLU A 19 -11.704 -3.745 1.706 1.00 1.00 O ATOM 277 OE2 GLU A 19 -11.264 -1.775 2.575 1.00 1.00 O ATOM 0 H GLU A 19 -7.298 -3.587 3.475 1.00 1.00 H new ATOM 0 HA GLU A 19 -8.463 -6.138 3.174 1.00 1.00 H new ATOM 0 HB2 GLU A 19 -8.509 -3.918 1.117 1.00 1.00 H new ATOM 0 HB3 GLU A 19 -9.755 -5.100 1.467 1.00 1.00 H new ATOM 0 HG2 GLU A 19 -9.816 -3.984 3.836 1.00 1.00 H new ATOM 0 HG3 GLU A 19 -8.974 -2.659 3.059 1.00 1.00 H new ATOM 284 N GLY A 20 -7.674 -6.380 0.390 1.00 1.00 N ATOM 285 CA GLY A 20 -6.936 -7.038 -0.668 1.00 1.00 C ATOM 286 C GLY A 20 -6.047 -6.085 -1.452 1.00 1.00 C ATOM 287 O GLY A 20 -5.775 -6.314 -2.630 1.00 1.00 O ATOM 0 H GLY A 20 -8.651 -6.184 0.173 1.00 1.00 H new ATOM 0 HA2 GLY A 20 -6.321 -7.829 -0.238 1.00 1.00 H new ATOM 0 HA3 GLY A 20 -7.638 -7.516 -1.351 1.00 1.00 H new ATOM 291 N LEU A 21 -5.591 -5.018 -0.800 1.00 1.00 N ATOM 292 CA LEU A 21 -4.734 -4.038 -1.439 1.00 1.00 C ATOM 293 C LEU A 21 -3.353 -4.629 -1.714 1.00 1.00 C ATOM 294 O LEU A 21 -2.842 -5.426 -0.927 1.00 1.00 O ATOM 295 CB LEU A 21 -4.601 -2.790 -0.564 1.00 1.00 C ATOM 296 CG LEU A 21 -5.664 -2.600 0.527 1.00 1.00 C ATOM 297 CD1 LEU A 21 -5.114 -2.999 1.886 1.00 1.00 C ATOM 298 CD2 LEU A 21 -6.148 -1.158 0.554 1.00 1.00 C ATOM 0 H LEU A 21 -5.806 -4.815 0.176 1.00 1.00 H new ATOM 0 HA LEU A 21 -5.190 -3.756 -2.388 1.00 1.00 H new ATOM 0 HB2 LEU A 21 -3.622 -2.812 -0.086 1.00 1.00 H new ATOM 0 HB3 LEU A 21 -4.619 -1.915 -1.214 1.00 1.00 H new ATOM 0 HG LEU A 21 -6.511 -3.246 0.295 1.00 1.00 H new ATOM 0 HD11 LEU A 21 -5.883 -2.857 2.646 1.00 1.00 H new ATOM 0 HD12 LEU A 21 -4.815 -4.047 1.864 1.00 1.00 H new ATOM 0 HD13 LEU A 21 -4.249 -2.380 2.125 1.00 1.00 H new ATOM 0 HD21 LEU A 21 -6.901 -1.042 1.333 1.00 1.00 H new ATOM 0 HD22 LEU A 21 -5.307 -0.496 0.760 1.00 1.00 H new ATOM 0 HD23 LEU A 21 -6.583 -0.902 -0.412 1.00 1.00 H new ATOM 310 N GLU A 22 -2.755 -4.237 -2.835 1.00 1.00 N ATOM 311 CA GLU A 22 -1.435 -4.732 -3.209 1.00 1.00 C ATOM 312 C GLU A 22 -0.372 -3.654 -3.017 1.00 1.00 C ATOM 313 O GLU A 22 -0.584 -2.492 -3.361 1.00 1.00 O ATOM 314 CB GLU A 22 -1.439 -5.206 -4.664 1.00 1.00 C ATOM 315 CG GLU A 22 -2.211 -4.293 -5.603 1.00 1.00 C ATOM 316 CD GLU A 22 -2.125 -4.737 -7.050 1.00 1.00 C ATOM 317 OE1 GLU A 22 -1.790 -5.916 -7.291 1.00 1.00 O ATOM 318 OE2 GLU A 22 -2.394 -3.906 -7.943 1.00 1.00 O ATOM 0 H GLU A 22 -3.163 -3.579 -3.499 1.00 1.00 H new ATOM 0 HA GLU A 22 -1.194 -5.573 -2.559 1.00 1.00 H new ATOM 0 HB2 GLU A 22 -0.410 -5.285 -5.014 1.00 1.00 H new ATOM 0 HB3 GLU A 22 -1.869 -6.207 -4.710 1.00 1.00 H new ATOM 0 HG2 GLU A 22 -3.257 -4.264 -5.297 1.00 1.00 H new ATOM 0 HG3 GLU A 22 -1.825 -3.277 -5.515 1.00 1.00 H new ATOM 325 N CYS A 23 0.771 -4.047 -2.465 1.00 1.00 N ATOM 326 CA CYS A 23 1.864 -3.111 -2.228 1.00 1.00 C ATOM 327 C CYS A 23 2.714 -2.934 -3.483 1.00 1.00 C ATOM 328 O CYS A 23 3.401 -3.860 -3.915 1.00 1.00 O ATOM 329 CB CYS A 23 2.736 -3.592 -1.066 1.00 1.00 C ATOM 330 SG CYS A 23 2.996 -2.339 0.232 1.00 1.00 S ATOM 0 H CYS A 23 0.964 -5.005 -2.174 1.00 1.00 H new ATOM 0 HA CYS A 23 1.430 -2.145 -1.969 1.00 1.00 H new ATOM 0 HB2 CYS A 23 2.275 -4.473 -0.619 1.00 1.00 H new ATOM 0 HB3 CYS A 23 3.705 -3.903 -1.456 1.00 1.00 H new ATOM 335 N TRP A 24 2.661 -1.739 -4.060 1.00 1.00 N ATOM 336 CA TRP A 24 3.425 -1.438 -5.267 1.00 1.00 C ATOM 337 C TRP A 24 4.754 -0.774 -4.919 1.00 1.00 C ATOM 338 O TRP A 24 4.785 0.275 -4.277 1.00 1.00 O ATOM 339 CB TRP A 24 2.617 -0.529 -6.195 1.00 1.00 C ATOM 340 CG TRP A 24 1.542 -1.249 -6.954 1.00 1.00 C ATOM 341 CD1 TRP A 24 1.382 -2.601 -7.068 1.00 1.00 C ATOM 342 CD2 TRP A 24 0.479 -0.654 -7.706 1.00 1.00 C ATOM 343 NE1 TRP A 24 0.284 -2.882 -7.845 1.00 1.00 N ATOM 344 CE2 TRP A 24 -0.287 -1.704 -8.248 1.00 1.00 C ATOM 345 CE3 TRP A 24 0.099 0.665 -7.974 1.00 1.00 C ATOM 346 CZ2 TRP A 24 -1.409 -1.474 -9.041 1.00 1.00 C ATOM 347 CZ3 TRP A 24 -1.014 0.891 -8.761 1.00 1.00 C ATOM 348 CH2 TRP A 24 -1.757 -0.174 -9.286 1.00 1.00 C ATOM 0 H TRP A 24 2.098 -0.963 -3.713 1.00 1.00 H new ATOM 0 HA TRP A 24 3.631 -2.378 -5.779 1.00 1.00 H new ATOM 0 HB2 TRP A 24 2.163 0.267 -5.605 1.00 1.00 H new ATOM 0 HB3 TRP A 24 3.294 -0.053 -6.904 1.00 1.00 H new ATOM 0 HD1 TRP A 24 2.025 -3.341 -6.614 1.00 1.00 H new ATOM 0 HE1 TRP A 24 -0.051 -3.816 -8.083 1.00 1.00 H new ATOM 0 HE3 TRP A 24 0.666 1.492 -7.573 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 -1.984 -2.293 -9.448 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 -1.316 1.906 -8.975 1.00 1.00 H new ATOM 0 HH2 TRP A 24 -2.623 0.036 -9.897 1.00 1.00 H new ATOM 359 N LYS A 25 5.850 -1.392 -5.350 1.00 1.00 N ATOM 360 CA LYS A 25 7.183 -0.860 -5.086 1.00 1.00 C ATOM 361 C LYS A 25 7.570 0.179 -6.132 1.00 1.00 C ATOM 362 O LYS A 25 7.390 -0.037 -7.330 1.00 1.00 O ATOM 363 CB LYS A 25 8.216 -1.989 -5.061 1.00 1.00 C ATOM 364 CG LYS A 25 8.081 -2.970 -6.215 1.00 1.00 C ATOM 365 CD LYS A 25 7.276 -4.198 -5.815 1.00 1.00 C ATOM 366 CE LYS A 25 7.957 -5.483 -6.258 1.00 1.00 C ATOM 367 NZ LYS A 25 7.198 -6.691 -5.830 1.00 1.00 N ATOM 0 H LYS A 25 5.841 -2.261 -5.883 1.00 1.00 H new ATOM 0 HA LYS A 25 7.165 -0.377 -4.109 1.00 1.00 H new ATOM 0 HB2 LYS A 25 9.216 -1.555 -5.081 1.00 1.00 H new ATOM 0 HB3 LYS A 25 8.123 -2.533 -4.121 1.00 1.00 H new ATOM 0 HG2 LYS A 25 7.598 -2.476 -7.058 1.00 1.00 H new ATOM 0 HG3 LYS A 25 9.072 -3.277 -6.550 1.00 1.00 H new ATOM 0 HD2 LYS A 25 7.143 -4.210 -4.733 1.00 1.00 H new ATOM 0 HD3 LYS A 25 6.281 -4.142 -6.257 1.00 1.00 H new ATOM 0 HE2 LYS A 25 8.059 -5.484 -7.343 1.00 1.00 H new ATOM 0 HE3 LYS A 25 8.964 -5.521 -5.843 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 7.696 -7.546 -6.152 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 7.122 -6.704 -4.793 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 6.245 -6.668 -6.246 1.00 1.00 H new ATOM 381 N ARG A 26 8.104 1.308 -5.673 1.00 1.00 N ATOM 382 CA ARG A 26 8.515 2.373 -6.575 1.00 1.00 C ATOM 383 C ARG A 26 9.810 2.000 -7.291 1.00 1.00 C ATOM 384 O ARG A 26 10.167 0.825 -7.374 1.00 1.00 O ATOM 385 CB ARG A 26 8.691 3.682 -5.799 1.00 1.00 C ATOM 386 CG ARG A 26 8.102 4.893 -6.506 1.00 1.00 C ATOM 387 CD ARG A 26 6.584 4.840 -6.538 1.00 1.00 C ATOM 388 NE ARG A 26 6.060 5.019 -7.890 1.00 1.00 N ATOM 389 CZ ARG A 26 4.806 5.374 -8.159 1.00 1.00 C ATOM 390 NH1 ARG A 26 3.942 5.587 -7.174 1.00 1.00 N ATOM 391 NH2 ARG A 26 4.414 5.516 -9.418 1.00 1.00 N ATOM 0 H ARG A 26 8.261 1.506 -4.685 1.00 1.00 H new ATOM 0 HA ARG A 26 7.737 2.512 -7.326 1.00 1.00 H new ATOM 0 HB2 ARG A 26 8.223 3.580 -4.820 1.00 1.00 H new ATOM 0 HB3 ARG A 26 9.754 3.853 -5.628 1.00 1.00 H new ATOM 0 HG2 ARG A 26 8.424 5.803 -5.999 1.00 1.00 H new ATOM 0 HG3 ARG A 26 8.486 4.942 -7.525 1.00 1.00 H new ATOM 0 HD2 ARG A 26 6.246 3.883 -6.142 1.00 1.00 H new ATOM 0 HD3 ARG A 26 6.180 5.615 -5.887 1.00 1.00 H new ATOM 0 HE ARG A 26 6.693 4.863 -8.674 1.00 1.00 H new ATOM 0 HH11 ARG A 26 4.238 5.479 -6.204 1.00 1.00 H new ATOM 0 HH12 ARG A 26 2.982 5.859 -7.387 1.00 1.00 H new ATOM 0 HH21 ARG A 26 5.073 5.353 -10.179 1.00 1.00 H new ATOM 0 HH22 ARG A 26 3.453 5.788 -9.625 1.00 1.00 H new ATOM 405 N ARG A 27 10.509 3.004 -7.805 1.00 1.00 N ATOM 406 CA ARG A 27 11.764 2.780 -8.513 1.00 1.00 C ATOM 407 C ARG A 27 12.841 2.274 -7.559 1.00 1.00 C ATOM 408 O ARG A 27 13.490 1.261 -7.819 1.00 1.00 O ATOM 409 CB ARG A 27 12.227 4.072 -9.192 1.00 1.00 C ATOM 410 CG ARG A 27 12.076 4.051 -10.705 1.00 1.00 C ATOM 411 CD ARG A 27 13.412 4.247 -11.404 1.00 1.00 C ATOM 412 NE ARG A 27 14.222 3.031 -11.390 1.00 1.00 N ATOM 413 CZ ARG A 27 15.535 3.012 -11.603 1.00 1.00 C ATOM 414 NH1 ARG A 27 16.191 4.140 -11.848 1.00 1.00 N ATOM 415 NH2 ARG A 27 16.195 1.862 -11.571 1.00 1.00 N ATOM 0 H ARG A 27 10.228 3.983 -7.745 1.00 1.00 H new ATOM 0 HA ARG A 27 11.595 2.020 -9.276 1.00 1.00 H new ATOM 0 HB2 ARG A 27 11.656 4.909 -8.790 1.00 1.00 H new ATOM 0 HB3 ARG A 27 13.273 4.250 -8.942 1.00 1.00 H new ATOM 0 HG2 ARG A 27 11.639 3.102 -11.014 1.00 1.00 H new ATOM 0 HG3 ARG A 27 11.385 4.836 -11.013 1.00 1.00 H new ATOM 0 HD2 ARG A 27 13.240 4.556 -12.435 1.00 1.00 H new ATOM 0 HD3 ARG A 27 13.961 5.053 -10.917 1.00 1.00 H new ATOM 0 HE ARG A 27 13.753 2.144 -11.206 1.00 1.00 H new ATOM 0 HH11 ARG A 27 15.688 5.027 -11.874 1.00 1.00 H new ATOM 0 HH12 ARG A 27 17.198 4.119 -12.011 1.00 1.00 H new ATOM 0 HH21 ARG A 27 15.696 0.993 -11.383 1.00 1.00 H new ATOM 0 HH22 ARG A 27 17.202 1.847 -11.734 1.00 1.00 H new ATOM 429 N ARG A 28 13.026 2.988 -6.454 1.00 1.00 N ATOM 430 CA ARG A 28 14.024 2.614 -5.459 1.00 1.00 C ATOM 431 C ARG A 28 13.407 2.554 -4.065 1.00 1.00 C ATOM 432 O ARG A 28 13.678 1.633 -3.295 1.00 1.00 O ATOM 433 CB ARG A 28 15.187 3.611 -5.475 1.00 1.00 C ATOM 434 CG ARG A 28 16.457 3.055 -6.100 1.00 1.00 C ATOM 435 CD ARG A 28 17.183 2.114 -5.151 1.00 1.00 C ATOM 436 NE ARG A 28 18.005 2.839 -4.185 1.00 1.00 N ATOM 437 CZ ARG A 28 17.587 3.204 -2.973 1.00 1.00 C ATOM 438 NH1 ARG A 28 16.356 2.918 -2.569 1.00 1.00 N ATOM 439 NH2 ARG A 28 18.406 3.858 -2.161 1.00 1.00 N ATOM 0 H ARG A 28 12.497 3.830 -6.225 1.00 1.00 H new ATOM 0 HA ARG A 28 14.401 1.623 -5.711 1.00 1.00 H new ATOM 0 HB2 ARG A 28 14.883 4.503 -6.023 1.00 1.00 H new ATOM 0 HB3 ARG A 28 15.401 3.923 -4.453 1.00 1.00 H new ATOM 0 HG2 ARG A 28 16.209 2.525 -7.019 1.00 1.00 H new ATOM 0 HG3 ARG A 28 17.118 3.877 -6.375 1.00 1.00 H new ATOM 0 HD2 ARG A 28 16.454 1.501 -4.620 1.00 1.00 H new ATOM 0 HD3 ARG A 28 17.813 1.434 -5.725 1.00 1.00 H new ATOM 0 HE ARG A 28 18.958 3.081 -4.455 1.00 1.00 H new ATOM 0 HH11 ARG A 28 15.720 2.415 -3.188 1.00 1.00 H new ATOM 0 HH12 ARG A 28 16.045 3.202 -1.640 1.00 1.00 H new ATOM 0 HH21 ARG A 28 19.354 4.081 -2.464 1.00 1.00 H new ATOM 0 HH22 ARG A 28 18.088 4.138 -1.233 1.00 1.00 H new ATOM 453 N SER A 29 12.578 3.544 -3.747 1.00 1.00 N ATOM 454 CA SER A 29 11.924 3.606 -2.445 1.00 1.00 C ATOM 455 C SER A 29 11.102 2.347 -2.181 1.00 1.00 C ATOM 456 O SER A 29 11.017 1.457 -3.028 1.00 1.00 O ATOM 457 CB SER A 29 11.030 4.846 -2.358 1.00 1.00 C ATOM 458 OG SER A 29 9.723 4.575 -2.837 1.00 1.00 O ATOM 0 H SER A 29 12.344 4.314 -4.374 1.00 1.00 H new ATOM 0 HA SER A 29 12.700 3.672 -1.682 1.00 1.00 H new ATOM 0 HB2 SER A 29 10.977 5.187 -1.324 1.00 1.00 H new ATOM 0 HB3 SER A 29 11.471 5.656 -2.938 1.00 1.00 H new ATOM 0 HG SER A 29 9.175 5.384 -2.768 1.00 1.00 H new ATOM 464 N PHE A 30 10.505 2.280 -0.997 1.00 1.00 N ATOM 465 CA PHE A 30 9.696 1.144 -0.600 1.00 1.00 C ATOM 466 C PHE A 30 8.434 1.030 -1.455 1.00 1.00 C ATOM 467 O PHE A 30 8.307 1.686 -2.492 1.00 1.00 O ATOM 468 CB PHE A 30 9.323 1.281 0.879 1.00 1.00 C ATOM 469 CG PHE A 30 9.002 2.686 1.319 1.00 1.00 C ATOM 470 CD1 PHE A 30 8.372 3.577 0.462 1.00 1.00 C ATOM 471 CD2 PHE A 30 9.329 3.112 2.597 1.00 1.00 C ATOM 472 CE1 PHE A 30 8.078 4.864 0.871 1.00 1.00 C ATOM 473 CE2 PHE A 30 9.037 4.397 3.011 1.00 1.00 C ATOM 474 CZ PHE A 30 8.411 5.274 2.147 1.00 1.00 C ATOM 0 H PHE A 30 10.570 3.012 -0.290 1.00 1.00 H new ATOM 0 HA PHE A 30 10.278 0.235 -0.751 1.00 1.00 H new ATOM 0 HB2 PHE A 30 8.462 0.645 1.083 1.00 1.00 H new ATOM 0 HB3 PHE A 30 10.148 0.905 1.484 1.00 1.00 H new ATOM 0 HD1 PHE A 30 8.108 3.261 -0.537 1.00 1.00 H new ATOM 0 HD2 PHE A 30 9.818 2.431 3.277 1.00 1.00 H new ATOM 0 HE1 PHE A 30 7.589 5.548 0.194 1.00 1.00 H new ATOM 0 HE2 PHE A 30 9.298 4.716 4.009 1.00 1.00 H new ATOM 0 HZ PHE A 30 8.182 6.279 2.469 1.00 1.00 H new ATOM 484 N GLU A 31 7.501 0.192 -1.007 1.00 1.00 N ATOM 485 CA GLU A 31 6.242 -0.011 -1.716 1.00 1.00 C ATOM 486 C GLU A 31 5.082 0.570 -0.916 1.00 1.00 C ATOM 487 O GLU A 31 5.203 0.805 0.286 1.00 1.00 O ATOM 488 CB GLU A 31 5.996 -1.504 -1.983 1.00 1.00 C ATOM 489 CG GLU A 31 6.919 -2.436 -1.211 1.00 1.00 C ATOM 490 CD GLU A 31 6.723 -3.891 -1.588 1.00 1.00 C ATOM 491 OE1 GLU A 31 6.167 -4.154 -2.675 1.00 1.00 O ATOM 492 OE2 GLU A 31 7.126 -4.769 -0.796 1.00 1.00 O ATOM 0 H GLU A 31 7.595 -0.358 -0.153 1.00 1.00 H new ATOM 0 HA GLU A 31 6.309 0.505 -2.674 1.00 1.00 H new ATOM 0 HB2 GLU A 31 4.963 -1.742 -1.729 1.00 1.00 H new ATOM 0 HB3 GLU A 31 6.114 -1.695 -3.050 1.00 1.00 H new ATOM 0 HG2 GLU A 31 7.955 -2.152 -1.397 1.00 1.00 H new ATOM 0 HG3 GLU A 31 6.742 -2.314 -0.142 1.00 1.00 H new ATOM 499 N VAL A 32 3.961 0.802 -1.587 1.00 1.00 N ATOM 500 CA VAL A 32 2.785 1.357 -0.933 1.00 1.00 C ATOM 501 C VAL A 32 1.533 0.560 -1.282 1.00 1.00 C ATOM 502 O VAL A 32 1.237 0.335 -2.455 1.00 1.00 O ATOM 503 CB VAL A 32 2.566 2.830 -1.328 1.00 1.00 C ATOM 504 CG1 VAL A 32 3.465 3.743 -0.509 1.00 1.00 C ATOM 505 CG2 VAL A 32 2.805 3.029 -2.818 1.00 1.00 C ATOM 0 H VAL A 32 3.842 0.614 -2.583 1.00 1.00 H new ATOM 0 HA VAL A 32 2.964 1.297 0.141 1.00 1.00 H new ATOM 0 HB VAL A 32 1.530 3.092 -1.114 1.00 1.00 H new ATOM 0 HG11 VAL A 32 3.296 4.779 -0.803 1.00 1.00 H new ATOM 0 HG12 VAL A 32 3.237 3.624 0.550 1.00 1.00 H new ATOM 0 HG13 VAL A 32 4.508 3.481 -0.687 1.00 1.00 H new ATOM 0 HG21 VAL A 32 2.645 4.076 -3.076 1.00 1.00 H new ATOM 0 HG22 VAL A 32 3.829 2.747 -3.063 1.00 1.00 H new ATOM 0 HG23 VAL A 32 2.112 2.406 -3.384 1.00 1.00 H new ATOM 515 N CYS A 33 0.798 0.136 -0.257 1.00 1.00 N ATOM 516 CA CYS A 33 -0.420 -0.632 -0.459 1.00 1.00 C ATOM 517 C CYS A 33 -1.448 0.180 -1.239 1.00 1.00 C ATOM 518 O CYS A 33 -1.777 1.306 -0.867 1.00 1.00 O ATOM 519 CB CYS A 33 -1.006 -1.053 0.886 1.00 1.00 C ATOM 520 SG CYS A 33 0.064 -2.159 1.864 1.00 1.00 S ATOM 0 H CYS A 33 1.028 0.313 0.721 1.00 1.00 H new ATOM 0 HA CYS A 33 -0.170 -1.522 -1.036 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -1.215 -0.159 1.473 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.960 -1.551 0.713 1.00 1.00 H new ATOM 525 N VAL A 34 -1.957 -0.402 -2.317 1.00 1.00 N ATOM 526 CA VAL A 34 -2.954 0.262 -3.147 1.00 1.00 C ATOM 527 C VAL A 34 -4.204 -0.605 -3.290 1.00 1.00 C ATOM 528 O VAL A 34 -4.149 -1.691 -3.865 1.00 1.00 O ATOM 529 CB VAL A 34 -2.399 0.583 -4.548 1.00 1.00 C ATOM 530 CG1 VAL A 34 -1.368 1.699 -4.471 1.00 1.00 C ATOM 531 CG2 VAL A 34 -1.801 -0.661 -5.190 1.00 1.00 C ATOM 0 H VAL A 34 -1.695 -1.334 -2.638 1.00 1.00 H new ATOM 0 HA VAL A 34 -3.214 1.197 -2.650 1.00 1.00 H new ATOM 0 HB VAL A 34 -3.225 0.922 -5.174 1.00 1.00 H new ATOM 0 HG11 VAL A 34 -0.987 1.912 -5.470 1.00 1.00 H new ATOM 0 HG12 VAL A 34 -1.832 2.596 -4.061 1.00 1.00 H new ATOM 0 HG13 VAL A 34 -0.545 1.390 -3.827 1.00 1.00 H new ATOM 0 HG21 VAL A 34 -1.415 -0.411 -6.178 1.00 1.00 H new ATOM 0 HG22 VAL A 34 -0.989 -1.037 -4.568 1.00 1.00 H new ATOM 0 HG23 VAL A 34 -2.570 -1.427 -5.284 1.00 1.00 H new ATOM 541 N PRO A 35 -5.353 -0.146 -2.761 1.00 1.00 N ATOM 542 CA PRO A 35 -6.609 -0.896 -2.830 1.00 1.00 C ATOM 543 C PRO A 35 -7.043 -1.184 -4.260 1.00 1.00 C ATOM 544 O PRO A 35 -7.011 -0.304 -5.120 1.00 1.00 O ATOM 545 CB PRO A 35 -7.616 0.031 -2.144 1.00 1.00 C ATOM 546 CG PRO A 35 -6.995 1.377 -2.207 1.00 1.00 C ATOM 547 CD PRO A 35 -5.535 1.127 -2.046 1.00 1.00 C ATOM 0 HA PRO A 35 -6.519 -1.876 -2.361 1.00 1.00 H new ATOM 0 HB2 PRO A 35 -8.579 0.015 -2.654 1.00 1.00 H new ATOM 0 HB3 PRO A 35 -7.796 -0.274 -1.113 1.00 1.00 H new ATOM 0 HG2 PRO A 35 -7.210 1.869 -3.156 1.00 1.00 H new ATOM 0 HG3 PRO A 35 -7.375 2.026 -1.418 1.00 1.00 H new ATOM 0 HD2 PRO A 35 -4.935 1.927 -2.481 1.00 1.00 H new ATOM 0 HD3 PRO A 35 -5.249 1.049 -0.997 1.00 1.00 H new ATOM 555 N LYS A 36 -7.451 -2.423 -4.504 1.00 1.00 N ATOM 556 CA LYS A 36 -7.898 -2.833 -5.832 1.00 1.00 C ATOM 557 C LYS A 36 -9.004 -1.912 -6.346 1.00 1.00 C ATOM 558 O LYS A 36 -8.755 -1.030 -7.168 1.00 1.00 O ATOM 559 CB LYS A 36 -8.385 -4.287 -5.821 1.00 1.00 C ATOM 560 CG LYS A 36 -9.053 -4.718 -4.522 1.00 1.00 C ATOM 561 CD LYS A 36 -8.187 -5.702 -3.750 1.00 1.00 C ATOM 562 CE LYS A 36 -8.770 -7.106 -3.788 1.00 1.00 C ATOM 563 NZ LYS A 36 -10.079 -7.183 -3.083 1.00 1.00 N ATOM 0 H LYS A 36 -7.482 -3.162 -3.801 1.00 1.00 H new ATOM 0 HA LYS A 36 -7.045 -2.758 -6.506 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -9.089 -4.428 -6.641 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -7.536 -4.943 -6.014 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -9.249 -3.842 -3.904 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -10.018 -5.175 -4.742 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -7.182 -5.713 -4.172 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -8.095 -5.373 -2.715 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -8.897 -7.418 -4.825 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -8.069 -7.803 -3.329 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -10.234 -8.154 -2.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -10.077 -6.529 -2.274 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -10.842 -6.920 -3.739 1.00 1.00 H new ATOM 577 N THR A 37 -10.224 -2.118 -5.858 1.00 1.00 N ATOM 578 CA THR A 37 -11.360 -1.301 -6.269 1.00 1.00 C ATOM 579 C THR A 37 -11.233 0.116 -5.711 1.00 1.00 C ATOM 580 O THR A 37 -10.820 0.301 -4.566 1.00 1.00 O ATOM 581 CB THR A 37 -12.670 -1.935 -5.795 1.00 1.00 C ATOM 582 OG1 THR A 37 -12.482 -3.304 -5.487 1.00 1.00 O ATOM 583 CG2 THR A 37 -13.784 -1.843 -6.815 1.00 1.00 C ATOM 0 H THR A 37 -10.451 -2.844 -5.178 1.00 1.00 H new ATOM 0 HA THR A 37 -11.367 -1.247 -7.358 1.00 1.00 H new ATOM 0 HB THR A 37 -12.961 -1.367 -4.911 1.00 1.00 H new ATOM 0 HG1 THR A 37 -13.330 -3.691 -5.184 1.00 1.00 H new ATOM 0 HG21 THR A 37 -14.683 -2.311 -6.415 1.00 1.00 H new ATOM 0 HG22 THR A 37 -13.988 -0.796 -7.037 1.00 1.00 H new ATOM 0 HG23 THR A 37 -13.484 -2.356 -7.729 1.00 1.00 H new ATOM 591 N PRO A 38 -11.584 1.143 -6.508 1.00 1.00 N ATOM 592 CA PRO A 38 -11.507 2.527 -6.089 1.00 1.00 C ATOM 593 C PRO A 38 -12.823 3.033 -5.490 1.00 1.00 C ATOM 594 O PRO A 38 -13.030 2.949 -4.280 1.00 1.00 O ATOM 595 CB PRO A 38 -11.169 3.249 -7.395 1.00 1.00 C ATOM 596 CG PRO A 38 -11.711 2.379 -8.491 1.00 1.00 C ATOM 597 CD PRO A 38 -12.085 1.047 -7.879 1.00 1.00 C ATOM 0 HA PRO A 38 -10.777 2.689 -5.296 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -11.621 4.241 -7.423 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -10.093 3.386 -7.500 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -12.581 2.845 -8.954 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -10.966 2.244 -9.275 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -13.163 0.884 -7.901 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -11.626 0.217 -8.416 1.00 1.00 H new ATOM 605 N LYS A 39 -13.709 3.559 -6.335 1.00 1.00 N ATOM 606 CA LYS A 39 -14.991 4.071 -5.872 1.00 1.00 C ATOM 607 C LYS A 39 -15.907 2.936 -5.425 1.00 1.00 C ATOM 608 O LYS A 39 -16.056 2.680 -4.230 1.00 1.00 O ATOM 609 CB LYS A 39 -15.666 4.887 -6.976 1.00 1.00 C ATOM 610 CG LYS A 39 -14.997 6.227 -7.238 1.00 1.00 C ATOM 611 CD LYS A 39 -14.889 7.057 -5.967 1.00 1.00 C ATOM 612 CE LYS A 39 -13.447 7.182 -5.499 1.00 1.00 C ATOM 613 NZ LYS A 39 -13.159 6.294 -4.339 1.00 1.00 N ATOM 0 H LYS A 39 -13.560 3.640 -7.341 1.00 1.00 H new ATOM 0 HA LYS A 39 -14.806 4.717 -5.014 1.00 1.00 H new ATOM 0 HB2 LYS A 39 -15.667 4.305 -7.897 1.00 1.00 H new ATOM 0 HB3 LYS A 39 -16.708 5.057 -6.705 1.00 1.00 H new ATOM 0 HG2 LYS A 39 -14.002 6.063 -7.652 1.00 1.00 H new ATOM 0 HG3 LYS A 39 -15.566 6.779 -7.986 1.00 1.00 H new ATOM 0 HD2 LYS A 39 -15.302 8.050 -6.144 1.00 1.00 H new ATOM 0 HD3 LYS A 39 -15.489 6.599 -5.181 1.00 1.00 H new ATOM 0 HE2 LYS A 39 -12.776 6.934 -6.321 1.00 1.00 H new ATOM 0 HE3 LYS A 39 -13.244 8.217 -5.223 1.00 1.00 H new ATOM 0 HZ1 LYS A 39 -12.510 6.777 -3.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 39 -14.046 6.070 -3.844 1.00 1.00 H new ATOM 0 HZ3 LYS A 39 -12.719 5.414 -4.676 1.00 1.00 H new ATOM 627 N THR A 40 -16.517 2.259 -6.393 1.00 1.00 N ATOM 628 CA THR A 40 -17.420 1.151 -6.101 1.00 1.00 C ATOM 629 C THR A 40 -16.688 -0.184 -6.180 1.00 1.00 C ATOM 630 O THR A 40 -16.124 -0.486 -7.253 1.00 1.00 O ATOM 631 CB THR A 40 -18.599 1.157 -7.076 1.00 1.00 C ATOM 632 OG1 THR A 40 -19.282 2.398 -7.030 1.00 1.00 O ATOM 633 CG2 THR A 40 -19.610 0.066 -6.800 1.00 1.00 C ATOM 634 OXT THR A 40 -16.684 -0.917 -5.169 1.00 1.00 O ATOM 0 H THR A 40 -16.402 2.458 -7.387 1.00 1.00 H new ATOM 0 HA THR A 40 -17.795 1.279 -5.086 1.00 1.00 H new ATOM 0 HB THR A 40 -18.161 0.983 -8.059 1.00 1.00 H new ATOM 0 HG1 THR A 40 -20.031 2.383 -7.662 1.00 1.00 H new ATOM 0 HG21 THR A 40 -20.419 0.127 -7.527 1.00 1.00 H new ATOM 0 HG22 THR A 40 -19.125 -0.907 -6.878 1.00 1.00 H new ATOM 0 HG23 THR A 40 -20.015 0.191 -5.796 1.00 1.00 H new TER 642 THR A 40