USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 238 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 ASN : amide:sc= -1.91 X(o=-1.9,f=-2.3!) USER MOD Single : A 1 ASN N :NH3+ -169:sc= -0.0875 (180deg=-0.248) USER MOD Single : A 5 CYS SG : rot 36:sc= 0.988 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 18 ASN : amide:sc= -0.154 K(o=-0.15,f=-2!) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 150:sc= 0.541 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -24.543 -8.516 13.041 1.00 0.00 N ATOM 2 CA ASN A 1 -23.604 -8.515 11.896 1.00 0.00 C ATOM 3 C ASN A 1 -23.317 -7.086 11.435 1.00 0.00 C ATOM 4 O ASN A 1 -22.274 -6.810 10.840 1.00 0.00 O ATOM 5 CB ASN A 1 -24.187 -9.340 10.740 1.00 0.00 C ATOM 6 CG ASN A 1 -23.229 -9.520 9.574 1.00 0.00 C ATOM 7 OD1 ASN A 1 -23.653 -9.578 8.421 1.00 0.00 O ATOM 8 ND2 ASN A 1 -21.939 -9.637 9.855 1.00 0.00 N ATOM 0 H1 ASN A 1 -24.582 -9.468 13.458 1.00 0.00 H new ATOM 0 H2 ASN A 1 -24.217 -7.837 13.758 1.00 0.00 H new ATOM 0 H3 ASN A 1 -25.491 -8.243 12.713 1.00 0.00 H new ATOM 0 HA ASN A 1 -22.665 -8.966 12.216 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -24.477 -10.321 11.116 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -25.095 -8.855 10.381 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -21.264 -9.780 9.104 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -21.621 -9.584 10.823 1.00 0.00 H new ATOM 17 N GLY A 2 -24.235 -6.173 11.732 1.00 0.00 N ATOM 18 CA GLY A 2 -24.074 -4.793 11.322 1.00 0.00 C ATOM 19 C GLY A 2 -24.743 -4.522 9.991 1.00 0.00 C ATOM 20 O GLY A 2 -25.351 -5.421 9.405 1.00 0.00 O ATOM 0 H GLY A 2 -25.091 -6.367 12.252 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -24.497 -4.136 12.082 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -23.012 -4.556 11.251 1.00 0.00 H new ATOM 24 N ALA A 3 -24.645 -3.287 9.513 1.00 0.00 N ATOM 25 CA ALA A 3 -25.198 -2.935 8.215 1.00 0.00 C ATOM 26 C ALA A 3 -24.398 -3.606 7.110 1.00 0.00 C ATOM 27 O ALA A 3 -24.962 -4.161 6.164 1.00 0.00 O ATOM 28 CB ALA A 3 -25.216 -1.425 8.028 1.00 0.00 C ATOM 0 H ALA A 3 -24.190 -2.517 10.004 1.00 0.00 H new ATOM 0 HA ALA A 3 -26.227 -3.290 8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -25.634 -1.184 7.050 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -25.828 -0.969 8.806 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -24.199 -1.038 8.093 1.00 0.00 H new ATOM 34 N ILE A 4 -23.077 -3.569 7.246 1.00 0.00 N ATOM 35 CA ILE A 4 -22.202 -4.248 6.309 1.00 0.00 C ATOM 36 C ILE A 4 -22.273 -5.760 6.544 1.00 0.00 C ATOM 37 O ILE A 4 -21.796 -6.280 7.555 1.00 0.00 O ATOM 38 CB ILE A 4 -20.739 -3.731 6.405 1.00 0.00 C ATOM 39 CG1 ILE A 4 -19.850 -4.440 5.379 1.00 0.00 C ATOM 40 CG2 ILE A 4 -20.176 -3.895 7.814 1.00 0.00 C ATOM 41 CD1 ILE A 4 -20.236 -4.159 3.941 1.00 0.00 C ATOM 0 H ILE A 4 -22.593 -3.076 7.996 1.00 0.00 H new ATOM 0 HA ILE A 4 -22.544 -4.029 5.298 1.00 0.00 H new ATOM 0 HB ILE A 4 -20.749 -2.665 6.179 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -18.816 -4.134 5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -19.894 -5.515 5.554 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -19.152 -3.523 7.842 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -20.787 -3.330 8.518 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -20.186 -4.950 8.090 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -19.562 -4.695 3.272 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -21.260 -4.491 3.767 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -20.164 -3.089 3.747 1.00 0.00 H new ATOM 53 N CYS A 5 -22.901 -6.455 5.614 1.00 0.00 N ATOM 54 CA CYS A 5 -23.185 -7.869 5.786 1.00 0.00 C ATOM 55 C CYS A 5 -22.070 -8.740 5.220 1.00 0.00 C ATOM 56 O CYS A 5 -21.744 -9.785 5.785 1.00 0.00 O ATOM 57 CB CYS A 5 -24.517 -8.209 5.124 1.00 0.00 C ATOM 58 SG CYS A 5 -25.873 -7.127 5.630 1.00 0.00 S ATOM 0 H CYS A 5 -23.225 -6.063 4.730 1.00 0.00 H new ATOM 0 HA CYS A 5 -23.248 -8.076 6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -24.401 -8.150 4.042 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -24.778 -9.240 5.361 1.00 0.00 H new ATOM 0 HG CYS A 5 -25.422 -5.922 5.812 1.00 0.00 H new ATOM 64 N TRP A 6 -21.482 -8.321 4.105 1.00 0.00 N ATOM 65 CA TRP A 6 -20.396 -9.084 3.512 1.00 0.00 C ATOM 66 C TRP A 6 -19.214 -8.176 3.189 1.00 0.00 C ATOM 67 O TRP A 6 -19.378 -7.102 2.606 1.00 0.00 O ATOM 68 CB TRP A 6 -20.870 -9.845 2.257 1.00 0.00 C ATOM 69 CG TRP A 6 -21.045 -9.006 1.025 1.00 0.00 C ATOM 70 CD1 TRP A 6 -22.143 -8.277 0.670 1.00 0.00 C ATOM 71 CD2 TRP A 6 -20.090 -8.833 -0.030 1.00 0.00 C ATOM 72 NE1 TRP A 6 -21.921 -7.647 -0.531 1.00 0.00 N ATOM 73 CE2 TRP A 6 -20.670 -7.975 -0.981 1.00 0.00 C ATOM 74 CE3 TRP A 6 -18.798 -9.316 -0.257 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -20.001 -7.591 -2.142 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -18.138 -8.936 -1.410 1.00 0.00 C ATOM 77 CH2 TRP A 6 -18.740 -8.081 -2.339 1.00 0.00 C ATOM 0 H TRP A 6 -21.735 -7.471 3.602 1.00 0.00 H new ATOM 0 HA TRP A 6 -20.066 -9.824 4.241 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -20.152 -10.636 2.039 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -21.819 -10.330 2.484 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -23.053 -8.206 1.248 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -22.581 -7.034 -1.010 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -18.324 -9.974 0.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -20.462 -6.930 -2.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -17.141 -9.305 -1.597 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -18.197 -7.802 -3.230 1.00 0.00 H new ATOM 88 N GLY A 7 -18.029 -8.605 3.598 1.00 0.00 N ATOM 89 CA GLY A 7 -16.820 -7.864 3.307 1.00 0.00 C ATOM 90 C GLY A 7 -16.718 -6.563 4.080 1.00 0.00 C ATOM 91 O GLY A 7 -16.866 -5.486 3.501 1.00 0.00 O ATOM 0 H GLY A 7 -17.883 -9.462 4.132 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.955 -8.486 3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.781 -7.649 2.239 1.00 0.00 H new ATOM 95 N PRO A 8 -16.468 -6.625 5.402 1.00 0.00 N ATOM 96 CA PRO A 8 -16.244 -5.428 6.220 1.00 0.00 C ATOM 97 C PRO A 8 -14.993 -4.689 5.770 1.00 0.00 C ATOM 98 O PRO A 8 -14.902 -3.463 5.860 1.00 0.00 O ATOM 99 CB PRO A 8 -16.063 -5.979 7.640 1.00 0.00 C ATOM 100 CG PRO A 8 -16.634 -7.352 7.598 1.00 0.00 C ATOM 101 CD PRO A 8 -16.391 -7.855 6.206 1.00 0.00 C ATOM 0 HA PRO A 8 -17.062 -4.712 6.145 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.011 -5.998 7.924 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -16.580 -5.359 8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -16.156 -7.997 8.335 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.699 -7.339 7.829 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -15.419 -8.339 6.114 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -17.141 -8.585 5.902 1.00 0.00 H new ATOM 109 N CYS A 9 -14.040 -5.458 5.271 1.00 0.00 N ATOM 110 CA CYS A 9 -12.814 -4.916 4.723 1.00 0.00 C ATOM 111 C CYS A 9 -12.660 -5.387 3.281 1.00 0.00 C ATOM 112 O CYS A 9 -12.220 -6.509 3.035 1.00 0.00 O ATOM 113 CB CYS A 9 -11.616 -5.365 5.561 1.00 0.00 C ATOM 114 SG CYS A 9 -11.741 -4.933 7.313 1.00 0.00 S ATOM 0 H CYS A 9 -14.097 -6.476 5.236 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.856 -3.827 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.507 -6.446 5.471 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.711 -4.918 5.151 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.684 -5.355 7.941 1.00 0.00 H new ATOM 120 N PRO A 10 -13.060 -4.549 2.314 1.00 0.00 N ATOM 121 CA PRO A 10 -13.013 -4.902 0.891 1.00 0.00 C ATOM 122 C PRO A 10 -11.600 -5.235 0.419 1.00 0.00 C ATOM 123 O PRO A 10 -10.649 -4.487 0.673 1.00 0.00 O ATOM 124 CB PRO A 10 -13.529 -3.644 0.185 1.00 0.00 C ATOM 125 CG PRO A 10 -14.290 -2.903 1.230 1.00 0.00 C ATOM 126 CD PRO A 10 -13.590 -3.194 2.525 1.00 0.00 C ATOM 0 HA PRO A 10 -13.602 -5.794 0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.707 -3.044 -0.205 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.166 -3.899 -0.662 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -14.300 -1.833 1.022 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -15.329 -3.231 1.264 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.795 -2.476 2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -14.275 -3.155 3.372 1.00 0.00 H new ATOM 134 N THR A 11 -11.478 -6.356 -0.278 1.00 0.00 N ATOM 135 CA THR A 11 -10.198 -6.822 -0.781 1.00 0.00 C ATOM 136 C THR A 11 -9.736 -5.940 -1.936 1.00 0.00 C ATOM 137 O THR A 11 -8.542 -5.837 -2.220 1.00 0.00 O ATOM 138 CB THR A 11 -10.297 -8.288 -1.254 1.00 0.00 C ATOM 139 OG1 THR A 11 -10.950 -9.078 -0.249 1.00 0.00 O ATOM 140 CG2 THR A 11 -8.917 -8.869 -1.528 1.00 0.00 C ATOM 0 H THR A 11 -12.263 -6.965 -0.509 1.00 0.00 H new ATOM 0 HA THR A 11 -9.472 -6.765 0.030 1.00 0.00 H new ATOM 0 HB THR A 11 -10.874 -8.308 -2.179 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.013 -10.007 -0.553 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.017 -9.903 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.424 -8.285 -2.305 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.321 -8.836 -0.616 1.00 0.00 H new ATOM 148 N ALA A 12 -10.697 -5.293 -2.585 1.00 0.00 N ATOM 149 CA ALA A 12 -10.408 -4.375 -3.677 1.00 0.00 C ATOM 150 C ALA A 12 -9.467 -3.262 -3.224 1.00 0.00 C ATOM 151 O ALA A 12 -8.498 -2.940 -3.909 1.00 0.00 O ATOM 152 CB ALA A 12 -11.699 -3.786 -4.222 1.00 0.00 C ATOM 0 H ALA A 12 -11.690 -5.389 -2.371 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.911 -4.935 -4.470 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.470 -3.101 -5.038 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.338 -4.589 -4.590 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.216 -3.246 -3.429 1.00 0.00 H new ATOM 158 N PHE A 13 -9.736 -2.696 -2.053 1.00 0.00 N ATOM 159 CA PHE A 13 -8.903 -1.625 -1.519 1.00 0.00 C ATOM 160 C PHE A 13 -7.541 -2.156 -1.096 1.00 0.00 C ATOM 161 O PHE A 13 -6.548 -1.431 -1.120 1.00 0.00 O ATOM 162 CB PHE A 13 -9.591 -0.924 -0.348 1.00 0.00 C ATOM 163 CG PHE A 13 -10.750 -0.065 -0.760 1.00 0.00 C ATOM 164 CD1 PHE A 13 -12.039 -0.380 -0.367 1.00 0.00 C ATOM 165 CD2 PHE A 13 -10.547 1.054 -1.548 1.00 0.00 C ATOM 166 CE1 PHE A 13 -13.106 0.406 -0.752 1.00 0.00 C ATOM 167 CE2 PHE A 13 -11.609 1.846 -1.936 1.00 0.00 C ATOM 168 CZ PHE A 13 -12.891 1.522 -1.538 1.00 0.00 C ATOM 0 H PHE A 13 -10.521 -2.959 -1.457 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.755 -0.893 -2.313 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -9.940 -1.675 0.360 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.860 -0.307 0.176 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -12.212 -1.251 0.248 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.546 1.311 -1.863 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -14.107 0.149 -0.439 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.437 2.718 -2.550 1.00 0.00 H new ATOM 0 HZ PHE A 13 -13.724 2.140 -1.840 1.00 0.00 H new ATOM 178 N ARG A 14 -7.488 -3.434 -0.740 1.00 0.00 N ATOM 179 CA ARG A 14 -6.226 -4.077 -0.388 1.00 0.00 C ATOM 180 C ARG A 14 -5.384 -4.289 -1.642 1.00 0.00 C ATOM 181 O ARG A 14 -4.179 -4.533 -1.568 1.00 0.00 O ATOM 182 CB ARG A 14 -6.467 -5.417 0.313 1.00 0.00 C ATOM 183 CG ARG A 14 -7.146 -5.292 1.670 1.00 0.00 C ATOM 184 CD ARG A 14 -7.287 -6.643 2.361 1.00 0.00 C ATOM 185 NE ARG A 14 -5.990 -7.276 2.607 1.00 0.00 N ATOM 186 CZ ARG A 14 -5.789 -8.242 3.504 1.00 0.00 C ATOM 187 NH1 ARG A 14 -6.789 -8.671 4.263 1.00 0.00 N ATOM 188 NH2 ARG A 14 -4.580 -8.775 3.644 1.00 0.00 N ATOM 0 H ARG A 14 -8.303 -4.046 -0.687 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.691 -3.424 0.301 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.079 -6.048 -0.332 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.511 -5.925 0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.569 -4.618 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.132 -4.844 1.543 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.811 -6.512 3.308 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.900 -7.302 1.746 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.191 -6.959 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.718 -8.262 4.162 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.629 -9.410 4.947 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.807 -8.445 3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.425 -9.514 4.330 1.00 0.00 H new ATOM 202 N GLN A 15 -6.036 -4.202 -2.794 1.00 0.00 N ATOM 203 CA GLN A 15 -5.359 -4.300 -4.075 1.00 0.00 C ATOM 204 C GLN A 15 -4.915 -2.915 -4.534 1.00 0.00 C ATOM 205 O GLN A 15 -3.883 -2.766 -5.189 1.00 0.00 O ATOM 206 CB GLN A 15 -6.283 -4.940 -5.118 1.00 0.00 C ATOM 207 CG GLN A 15 -5.666 -5.047 -6.503 1.00 0.00 C ATOM 208 CD GLN A 15 -6.585 -5.715 -7.506 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.389 -6.578 -7.151 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.473 -5.323 -8.764 1.00 0.00 N ATOM 0 H GLN A 15 -7.044 -4.062 -2.864 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.478 -4.932 -3.963 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.564 -5.937 -4.778 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -7.201 -4.356 -5.184 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.410 -4.049 -6.860 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.735 -5.611 -6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.794 -4.605 -9.016 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.066 -5.739 -9.482 1.00 0.00 H new ATOM 219 N ILE A 16 -5.700 -1.904 -4.176 1.00 0.00 N ATOM 220 CA ILE A 16 -5.365 -0.529 -4.509 1.00 0.00 C ATOM 221 C ILE A 16 -4.231 -0.041 -3.616 1.00 0.00 C ATOM 222 O ILE A 16 -3.238 0.510 -4.093 1.00 0.00 O ATOM 223 CB ILE A 16 -6.584 0.415 -4.369 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.743 -0.053 -5.265 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.192 1.849 -4.708 1.00 0.00 C ATOM 226 CD1 ILE A 16 -7.401 -0.096 -6.742 1.00 0.00 C ATOM 0 H ILE A 16 -6.571 -2.013 -3.656 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.050 -0.511 -5.552 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.921 0.384 -3.333 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.057 -1.047 -4.946 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.594 0.612 -5.119 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.061 2.498 -4.604 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.407 2.182 -4.029 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.827 1.893 -5.734 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.269 -0.436 -7.307 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -7.116 0.901 -7.079 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.571 -0.784 -6.903 1.00 0.00 H new ATOM 238 N GLY A 17 -4.379 -0.276 -2.318 1.00 0.00 N ATOM 239 CA GLY A 17 -3.341 0.075 -1.376 1.00 0.00 C ATOM 240 C GLY A 17 -3.735 1.221 -0.472 1.00 0.00 C ATOM 241 O GLY A 17 -4.103 2.296 -0.947 1.00 0.00 O ATOM 0 H GLY A 17 -5.205 -0.706 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.099 -0.796 -0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.436 0.343 -1.922 1.00 0.00 H new ATOM 245 N ASN A 18 -3.671 0.994 0.831 1.00 0.00 N ATOM 246 CA ASN A 18 -3.944 2.044 1.805 1.00 0.00 C ATOM 247 C ASN A 18 -2.802 2.151 2.801 1.00 0.00 C ATOM 248 O ASN A 18 -2.218 3.219 2.984 1.00 0.00 O ATOM 249 CB ASN A 18 -5.256 1.779 2.554 1.00 0.00 C ATOM 250 CG ASN A 18 -6.475 1.829 1.655 1.00 0.00 C ATOM 251 OD1 ASN A 18 -6.906 0.811 1.115 1.00 0.00 O ATOM 252 ND2 ASN A 18 -7.038 3.015 1.483 1.00 0.00 N ATOM 0 H ASN A 18 -3.432 0.091 1.241 1.00 0.00 H new ATOM 0 HA ASN A 18 -4.040 2.984 1.261 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.204 0.800 3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.368 2.516 3.350 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -7.859 3.108 0.885 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.651 3.836 1.948 1.00 0.00 H new ATOM 259 N CYS A 19 -2.468 1.031 3.427 1.00 0.00 N ATOM 260 CA CYS A 19 -1.435 1.003 4.455 1.00 0.00 C ATOM 261 C CYS A 19 -0.046 0.864 3.841 1.00 0.00 C ATOM 262 O CYS A 19 0.629 -0.153 4.025 1.00 0.00 O ATOM 263 CB CYS A 19 -1.700 -0.148 5.423 1.00 0.00 C ATOM 264 SG CYS A 19 -3.364 -0.139 6.122 1.00 0.00 S ATOM 0 H CYS A 19 -2.899 0.126 3.240 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.468 1.948 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.539 -1.093 4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.974 -0.103 6.235 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.501 -1.149 6.928 1.00 0.00 H new ATOM 270 N GLY A 20 0.366 1.888 3.100 1.00 0.00 N ATOM 271 CA GLY A 20 1.689 1.904 2.506 1.00 0.00 C ATOM 272 C GLY A 20 1.954 0.696 1.634 1.00 0.00 C ATOM 273 O GLY A 20 2.899 -0.057 1.871 1.00 0.00 O ATOM 0 H GLY A 20 -0.199 2.713 2.900 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.804 2.809 1.910 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.437 1.947 3.297 1.00 0.00 H new ATOM 277 N ARG A 21 1.115 0.504 0.627 1.00 0.00 N ATOM 278 CA ARG A 21 1.246 -0.640 -0.265 1.00 0.00 C ATOM 279 C ARG A 21 1.958 -0.241 -1.550 1.00 0.00 C ATOM 280 O ARG A 21 1.964 -0.981 -2.536 1.00 0.00 O ATOM 281 CB ARG A 21 -0.124 -1.246 -0.572 1.00 0.00 C ATOM 282 CG ARG A 21 -0.832 -1.825 0.650 1.00 0.00 C ATOM 283 CD ARG A 21 -0.120 -3.057 1.203 1.00 0.00 C ATOM 284 NE ARG A 21 1.210 -2.745 1.735 1.00 0.00 N ATOM 285 CZ ARG A 21 2.217 -3.617 1.787 1.00 0.00 C ATOM 286 NH1 ARG A 21 2.041 -4.867 1.380 1.00 0.00 N ATOM 287 NH2 ARG A 21 3.402 -3.234 2.247 1.00 0.00 N ATOM 0 H ARG A 21 0.336 1.125 0.407 1.00 0.00 H new ATOM 0 HA ARG A 21 1.848 -1.397 0.238 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.758 -0.479 -1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.004 -2.033 -1.317 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.892 -1.063 1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.855 -2.089 0.383 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.728 -3.501 1.991 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.026 -3.803 0.414 1.00 0.00 H new ATOM 0 HE ARG A 21 1.375 -1.802 2.087 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.132 -5.165 1.025 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.814 -5.531 1.422 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.541 -2.273 2.560 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.173 -3.900 2.287 1.00 0.00 H new ATOM 301 N PHE A 22 2.552 0.938 -1.524 1.00 0.00 N ATOM 302 CA PHE A 22 3.390 1.401 -2.612 1.00 0.00 C ATOM 303 C PHE A 22 4.820 0.939 -2.369 1.00 0.00 C ATOM 304 O PHE A 22 5.208 0.679 -1.227 1.00 0.00 O ATOM 305 CB PHE A 22 3.329 2.931 -2.724 1.00 0.00 C ATOM 306 CG PHE A 22 3.766 3.662 -1.485 1.00 0.00 C ATOM 307 CD1 PHE A 22 5.084 4.054 -1.328 1.00 0.00 C ATOM 308 CD2 PHE A 22 2.858 3.964 -0.482 1.00 0.00 C ATOM 309 CE1 PHE A 22 5.490 4.731 -0.196 1.00 0.00 C ATOM 310 CE2 PHE A 22 3.258 4.640 0.652 1.00 0.00 C ATOM 311 CZ PHE A 22 4.577 5.023 0.797 1.00 0.00 C ATOM 0 H PHE A 22 2.467 1.598 -0.751 1.00 0.00 H new ATOM 0 HA PHE A 22 3.029 0.982 -3.551 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.956 3.247 -3.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.307 3.225 -2.963 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.804 3.827 -2.101 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.825 3.667 -0.590 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.521 5.032 -0.087 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.540 4.870 1.426 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.893 5.550 1.685 1.00 0.00 H new ATOM 321 N ARG A 23 5.598 0.825 -3.430 1.00 0.00 N ATOM 322 CA ARG A 23 6.964 0.355 -3.301 1.00 0.00 C ATOM 323 C ARG A 23 7.904 1.511 -2.993 1.00 0.00 C ATOM 324 O ARG A 23 8.034 2.456 -3.773 1.00 0.00 O ATOM 325 CB ARG A 23 7.421 -0.384 -4.563 1.00 0.00 C ATOM 326 CG ARG A 23 7.151 0.364 -5.857 1.00 0.00 C ATOM 327 CD ARG A 23 7.873 -0.278 -7.028 1.00 0.00 C ATOM 328 NE ARG A 23 7.586 -1.705 -7.139 1.00 0.00 N ATOM 329 CZ ARG A 23 8.362 -2.565 -7.790 1.00 0.00 C ATOM 330 NH1 ARG A 23 9.466 -2.140 -8.393 1.00 0.00 N ATOM 331 NH2 ARG A 23 8.037 -3.849 -7.839 1.00 0.00 N ATOM 0 H ARG A 23 5.310 1.049 -4.383 1.00 0.00 H new ATOM 0 HA ARG A 23 6.994 -0.349 -2.470 1.00 0.00 H new ATOM 0 HB2 ARG A 23 8.490 -0.581 -4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.921 -1.351 -4.605 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.079 0.380 -6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.472 1.401 -5.754 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.581 0.222 -7.951 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.947 -0.133 -6.914 1.00 0.00 H new ATOM 0 HE ARG A 23 6.742 -2.062 -6.691 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.719 -1.153 -8.357 1.00 0.00 H new ATOM 0 HH12 ARG A 23 10.061 -2.801 -8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.190 -4.179 -7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.634 -4.507 -8.339 1.00 0.00 H new ATOM 345 N VAL A 24 8.565 1.415 -1.849 1.00 0.00 N ATOM 346 CA VAL A 24 9.468 2.457 -1.387 1.00 0.00 C ATOM 347 C VAL A 24 10.692 2.536 -2.294 1.00 0.00 C ATOM 348 O VAL A 24 11.316 3.590 -2.429 1.00 0.00 O ATOM 349 CB VAL A 24 9.920 2.203 0.069 1.00 0.00 C ATOM 350 CG1 VAL A 24 10.723 3.379 0.603 1.00 0.00 C ATOM 351 CG2 VAL A 24 8.722 1.920 0.965 1.00 0.00 C ATOM 0 H VAL A 24 8.491 0.617 -1.218 1.00 0.00 H new ATOM 0 HA VAL A 24 8.927 3.403 -1.421 1.00 0.00 H new ATOM 0 HB VAL A 24 10.565 1.324 0.072 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.029 3.175 1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.607 3.527 -0.017 1.00 0.00 H new ATOM 0 HG13 VAL A 24 10.109 4.279 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.064 1.744 1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 24 8.047 2.776 0.951 1.00 0.00 H new ATOM 0 HG23 VAL A 24 8.196 1.037 0.601 1.00 0.00 H new ATOM 361 N ARG A 25 11.006 1.417 -2.941 1.00 0.00 N ATOM 362 CA ARG A 25 12.138 1.345 -3.854 1.00 0.00 C ATOM 363 C ARG A 25 11.933 2.275 -5.048 1.00 0.00 C ATOM 364 O ARG A 25 12.886 2.653 -5.727 1.00 0.00 O ATOM 365 CB ARG A 25 12.342 -0.099 -4.325 1.00 0.00 C ATOM 366 CG ARG A 25 13.608 -0.307 -5.145 1.00 0.00 C ATOM 367 CD ARG A 25 13.868 -1.781 -5.422 1.00 0.00 C ATOM 368 NE ARG A 25 14.012 -2.552 -4.188 1.00 0.00 N ATOM 369 CZ ARG A 25 14.563 -3.761 -4.120 1.00 0.00 C ATOM 370 NH1 ARG A 25 15.060 -4.336 -5.209 1.00 0.00 N ATOM 371 NH2 ARG A 25 14.628 -4.392 -2.959 1.00 0.00 N ATOM 0 H ARG A 25 10.487 0.544 -2.847 1.00 0.00 H new ATOM 0 HA ARG A 25 13.032 1.671 -3.323 1.00 0.00 H new ATOM 0 HB2 ARG A 25 12.373 -0.754 -3.454 1.00 0.00 H new ATOM 0 HB3 ARG A 25 11.481 -0.402 -4.921 1.00 0.00 H new ATOM 0 HG2 ARG A 25 13.521 0.230 -6.089 1.00 0.00 H new ATOM 0 HG3 ARG A 25 14.459 0.118 -4.613 1.00 0.00 H new ATOM 0 HD2 ARG A 25 13.047 -2.190 -6.011 1.00 0.00 H new ATOM 0 HD3 ARG A 25 14.773 -1.883 -6.021 1.00 0.00 H new ATOM 0 HE ARG A 25 13.668 -2.136 -3.323 1.00 0.00 H new ATOM 0 HH11 ARG A 25 15.021 -3.850 -6.105 1.00 0.00 H new ATOM 0 HH12 ARG A 25 15.481 -5.263 -5.149 1.00 0.00 H new ATOM 0 HH21 ARG A 25 14.256 -3.952 -2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 25 15.050 -5.319 -2.905 1.00 0.00 H new ATOM 385 N CYS A 26 10.687 2.654 -5.292 1.00 0.00 N ATOM 386 CA CYS A 26 10.381 3.601 -6.350 1.00 0.00 C ATOM 387 C CYS A 26 10.501 5.029 -5.821 1.00 0.00 C ATOM 388 O CYS A 26 11.015 5.910 -6.499 1.00 0.00 O ATOM 389 CB CYS A 26 8.973 3.354 -6.903 1.00 0.00 C ATOM 390 SG CYS A 26 8.539 4.383 -8.323 1.00 0.00 S ATOM 0 H CYS A 26 9.875 2.321 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 26 11.096 3.463 -7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.887 2.306 -7.189 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.248 3.528 -6.108 1.00 0.00 H new ATOM 0 HG CYS A 26 7.333 4.096 -8.715 1.00 0.00 H new ATOM 396 N CYS A 27 10.055 5.238 -4.588 1.00 0.00 N ATOM 397 CA CYS A 27 10.046 6.570 -3.991 1.00 0.00 C ATOM 398 C CYS A 27 11.456 7.035 -3.623 1.00 0.00 C ATOM 399 O CYS A 27 11.740 8.232 -3.615 1.00 0.00 O ATOM 400 CB CYS A 27 9.146 6.580 -2.756 1.00 0.00 C ATOM 401 SG CYS A 27 7.460 6.018 -3.086 1.00 0.00 S ATOM 0 H CYS A 27 9.694 4.502 -3.981 1.00 0.00 H new ATOM 0 HA CYS A 27 9.654 7.267 -4.732 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.588 5.944 -1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.110 7.591 -2.351 1.00 0.00 H new ATOM 0 HG CYS A 27 6.969 5.466 -2.016 1.00 0.00 H new ATOM 407 N ARG A 28 12.343 6.086 -3.335 1.00 0.00 N ATOM 408 CA ARG A 28 13.725 6.411 -2.985 1.00 0.00 C ATOM 409 C ARG A 28 14.472 6.982 -4.189 1.00 0.00 C ATOM 410 O ARG A 28 15.548 7.562 -4.048 1.00 0.00 O ATOM 411 CB ARG A 28 14.453 5.168 -2.433 1.00 0.00 C ATOM 412 CG ARG A 28 14.535 3.995 -3.406 1.00 0.00 C ATOM 413 CD ARG A 28 15.709 4.124 -4.370 1.00 0.00 C ATOM 414 NE ARG A 28 15.565 3.248 -5.534 1.00 0.00 N ATOM 415 CZ ARG A 28 16.539 3.003 -6.409 1.00 0.00 C ATOM 416 NH1 ARG A 28 17.743 3.537 -6.239 1.00 0.00 N ATOM 417 NH2 ARG A 28 16.309 2.220 -7.457 1.00 0.00 N ATOM 0 H ARG A 28 12.131 5.088 -3.337 1.00 0.00 H new ATOM 0 HA ARG A 28 13.707 7.173 -2.205 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.464 5.454 -2.144 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.944 4.837 -1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.629 3.066 -2.844 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.607 3.931 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.792 5.158 -4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 28 16.635 3.883 -3.848 1.00 0.00 H new ATOM 0 HE ARG A 28 14.663 2.797 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 28 17.925 4.138 -5.435 1.00 0.00 H new ATOM 0 HH12 ARG A 28 18.485 3.346 -6.912 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.386 1.806 -7.592 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.055 2.032 -8.127 1.00 0.00 H new ATOM 431 N ILE A 29 13.896 6.806 -5.371 1.00 0.00 N ATOM 432 CA ILE A 29 14.507 7.289 -6.597 1.00 0.00 C ATOM 433 C ILE A 29 13.532 8.214 -7.334 1.00 0.00 C ATOM 434 O ILE A 29 13.724 8.559 -8.499 1.00 0.00 O ATOM 435 CB ILE A 29 14.939 6.098 -7.498 1.00 0.00 C ATOM 436 CG1 ILE A 29 15.879 6.562 -8.616 1.00 0.00 C ATOM 437 CG2 ILE A 29 13.720 5.391 -8.082 1.00 0.00 C ATOM 438 CD1 ILE A 29 16.404 5.433 -9.479 1.00 0.00 C ATOM 0 H ILE A 29 13.004 6.330 -5.504 1.00 0.00 H new ATOM 0 HA ILE A 29 15.403 7.858 -6.348 1.00 0.00 H new ATOM 0 HB ILE A 29 15.482 5.389 -6.874 1.00 0.00 H new ATOM 0 HG12 ILE A 29 15.352 7.276 -9.249 1.00 0.00 H new ATOM 0 HG13 ILE A 29 16.723 7.091 -8.173 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.046 4.561 -8.709 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.097 5.011 -7.272 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.144 6.095 -8.683 1.00 0.00 H new ATOM 0 HD11 ILE A 29 17.062 5.838 -10.248 1.00 0.00 H new ATOM 0 HD12 ILE A 29 16.960 4.730 -8.859 1.00 0.00 H new ATOM 0 HD13 ILE A 29 15.568 4.918 -9.952 1.00 0.00 H new ATOM 450 N ARG A 30 12.491 8.632 -6.627 1.00 0.00 N ATOM 451 CA ARG A 30 11.466 9.487 -7.206 1.00 0.00 C ATOM 452 C ARG A 30 10.829 10.347 -6.120 1.00 0.00 C ATOM 453 O ARG A 30 11.417 11.390 -5.772 1.00 0.00 O ATOM 454 CB ARG A 30 10.400 8.638 -7.912 1.00 0.00 C ATOM 455 CG ARG A 30 9.367 9.448 -8.678 1.00 0.00 C ATOM 456 CD ARG A 30 9.999 10.246 -9.807 1.00 0.00 C ATOM 457 NE ARG A 30 10.699 9.392 -10.769 1.00 0.00 N ATOM 458 CZ ARG A 30 11.522 9.857 -11.709 1.00 0.00 C ATOM 459 NH1 ARG A 30 11.741 11.162 -11.814 1.00 0.00 N ATOM 460 NH2 ARG A 30 12.120 9.020 -12.547 1.00 0.00 N ATOM 461 OXT ARG A 30 9.751 9.976 -5.607 1.00 0.00 O ATOM 0 H ARG A 30 12.335 8.391 -5.648 1.00 0.00 H new ATOM 0 HA ARG A 30 11.929 10.142 -7.944 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.894 7.954 -8.602 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.888 8.026 -7.169 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.610 8.778 -9.086 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.857 10.127 -7.994 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.226 10.814 -10.324 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.700 10.969 -9.390 1.00 0.00 H new ATOM 0 HE ARG A 30 10.548 8.385 -10.717 1.00 0.00 H new ATOM 0 HH11 ARG A 30 11.279 11.810 -11.175 1.00 0.00 H new ATOM 0 HH12 ARG A 30 12.371 11.517 -12.533 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.951 8.017 -12.473 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.749 9.380 -13.265 1.00 0.00 H new TER 475 ARG A 30