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= -0.0214 X(o=-0.021,f=-0.021) USER MOD Single : A 1 ASN N :NH3+ -169:sc= 1.25 (180deg=1.01) USER MOD Single : A 5 CYS SG : rot -30:sc= 0.0184 USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0.041 USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 18 ASN : amide:sc= -0.13 X(o=-0.13,f=-0.13) USER MOD Single : A 19 CYS SG : rot -16:sc= 0.685 USER MOD Single : A 26 CYS SG : rot 19:sc= -1.96! USER MOD Single : A 27 CYS SG : rot 180:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -23.024 -7.120 3.419 1.00 0.00 N ATOM 2 CA ASN A 1 -23.761 -7.502 4.646 1.00 0.00 C ATOM 3 C ASN A 1 -25.005 -6.636 4.808 1.00 0.00 C ATOM 4 O ASN A 1 -25.081 -5.809 5.718 1.00 0.00 O ATOM 5 CB ASN A 1 -22.871 -7.352 5.886 1.00 0.00 C ATOM 6 CG ASN A 1 -21.626 -8.215 5.832 1.00 0.00 C ATOM 7 OD1 ASN A 1 -20.580 -7.782 5.350 1.00 0.00 O ATOM 8 ND2 ASN A 1 -21.721 -9.436 6.331 1.00 0.00 N ATOM 0 H1 ASN A 1 -22.291 -7.830 3.219 1.00 0.00 H new ATOM 0 H2 ASN A 1 -23.685 -7.071 2.618 1.00 0.00 H new ATOM 0 H3 ASN A 1 -22.578 -6.191 3.557 1.00 0.00 H new ATOM 0 HA ASN A 1 -24.057 -8.546 4.548 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -22.578 -6.308 5.991 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -23.448 -7.612 6.774 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -20.910 -10.054 6.325 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -22.606 -9.760 6.722 1.00 0.00 H new ATOM 17 N GLY A 2 -25.975 -6.819 3.919 1.00 0.00 N ATOM 18 CA GLY A 2 -27.212 -6.061 3.997 1.00 0.00 C ATOM 19 C GLY A 2 -27.013 -4.594 3.669 1.00 0.00 C ATOM 20 O GLY A 2 -26.735 -4.240 2.522 1.00 0.00 O ATOM 0 H GLY A 2 -25.927 -7.480 3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -27.941 -6.489 3.309 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -27.629 -6.153 5.000 1.00 0.00 H new ATOM 24 N ALA A 3 -27.145 -3.742 4.678 1.00 0.00 N ATOM 25 CA ALA A 3 -26.961 -2.310 4.497 1.00 0.00 C ATOM 26 C ALA A 3 -25.482 -1.963 4.392 1.00 0.00 C ATOM 27 O ALA A 3 -25.104 -0.984 3.747 1.00 0.00 O ATOM 28 CB ALA A 3 -27.605 -1.548 5.645 1.00 0.00 C ATOM 0 H ALA A 3 -27.379 -4.020 5.631 1.00 0.00 H new ATOM 0 HA ALA A 3 -27.445 -2.017 3.566 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -27.460 -0.478 5.498 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -28.672 -1.769 5.675 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -27.145 -1.850 6.586 1.00 0.00 H new ATOM 34 N ILE A 4 -24.647 -2.770 5.030 1.00 0.00 N ATOM 35 CA ILE A 4 -23.207 -2.568 4.986 1.00 0.00 C ATOM 36 C ILE A 4 -22.600 -3.370 3.839 1.00 0.00 C ATOM 37 O ILE A 4 -22.373 -4.574 3.958 1.00 0.00 O ATOM 38 CB ILE A 4 -22.534 -2.983 6.318 1.00 0.00 C ATOM 39 CG1 ILE A 4 -23.091 -2.156 7.488 1.00 0.00 C ATOM 40 CG2 ILE A 4 -21.016 -2.832 6.230 1.00 0.00 C ATOM 41 CD1 ILE A 4 -22.769 -0.678 7.403 1.00 0.00 C ATOM 0 H ILE A 4 -24.943 -3.573 5.585 1.00 0.00 H new ATOM 0 HA ILE A 4 -23.027 -1.505 4.828 1.00 0.00 H new ATOM 0 HB ILE A 4 -22.762 -4.033 6.500 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -24.173 -2.281 7.525 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -22.692 -2.552 8.422 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -20.565 -3.129 7.177 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -20.633 -3.467 5.431 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -20.765 -1.792 6.019 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -23.196 -0.163 8.263 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -21.688 -0.541 7.397 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -23.192 -0.266 6.487 1.00 0.00 H new ATOM 53 N CYS A 5 -22.359 -2.703 2.724 1.00 0.00 N ATOM 54 CA CYS A 5 -21.762 -3.348 1.562 1.00 0.00 C ATOM 55 C CYS A 5 -20.257 -3.093 1.539 1.00 0.00 C ATOM 56 O CYS A 5 -19.497 -3.798 0.869 1.00 0.00 O ATOM 57 CB CYS A 5 -22.412 -2.825 0.275 1.00 0.00 C ATOM 58 SG CYS A 5 -21.916 -3.704 -1.227 1.00 0.00 S ATOM 0 H CYS A 5 -22.567 -1.713 2.596 1.00 0.00 H new ATOM 0 HA CYS A 5 -21.934 -4.422 1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -23.495 -2.890 0.378 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -22.165 -1.769 0.161 1.00 0.00 H new ATOM 0 HG CYS A 5 -20.704 -4.154 -1.087 1.00 0.00 H new ATOM 64 N TRP A 6 -19.834 -2.083 2.285 1.00 0.00 N ATOM 65 CA TRP A 6 -18.429 -1.721 2.367 1.00 0.00 C ATOM 66 C TRP A 6 -17.921 -1.946 3.788 1.00 0.00 C ATOM 67 O TRP A 6 -18.469 -1.394 4.743 1.00 0.00 O ATOM 68 CB TRP A 6 -18.247 -0.256 1.959 1.00 0.00 C ATOM 69 CG TRP A 6 -16.821 0.151 1.763 1.00 0.00 C ATOM 70 CD1 TRP A 6 -16.074 -0.016 0.634 1.00 0.00 C ATOM 71 CD2 TRP A 6 -15.971 0.802 2.713 1.00 0.00 C ATOM 72 NE1 TRP A 6 -14.813 0.490 0.823 1.00 0.00 N ATOM 73 CE2 TRP A 6 -14.725 0.997 2.094 1.00 0.00 C ATOM 74 CE3 TRP A 6 -16.144 1.237 4.030 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -13.657 1.609 2.744 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -15.084 1.844 4.674 1.00 0.00 C ATOM 77 CH2 TRP A 6 -13.854 2.026 4.030 1.00 0.00 C ATOM 0 H TRP A 6 -20.451 -1.496 2.846 1.00 0.00 H new ATOM 0 HA TRP A 6 -17.853 -2.347 1.686 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -18.795 -0.077 1.034 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -18.694 0.381 2.723 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -16.424 -0.479 -0.276 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -14.063 0.489 0.131 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -17.089 1.101 4.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -12.707 1.749 2.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -15.206 2.184 5.692 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -13.045 2.506 4.561 1.00 0.00 H new ATOM 88 N GLY A 7 -16.892 -2.768 3.928 1.00 0.00 N ATOM 89 CA GLY A 7 -16.353 -3.057 5.241 1.00 0.00 C ATOM 90 C GLY A 7 -15.058 -2.318 5.502 1.00 0.00 C ATOM 91 O GLY A 7 -14.528 -1.666 4.604 1.00 0.00 O ATOM 0 H GLY A 7 -16.421 -3.240 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.085 -2.783 6.001 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -16.183 -4.130 5.334 1.00 0.00 H new ATOM 95 N PRO A 8 -14.520 -2.407 6.732 1.00 0.00 N ATOM 96 CA PRO A 8 -13.282 -1.717 7.116 1.00 0.00 C ATOM 97 C PRO A 8 -12.083 -2.135 6.271 1.00 0.00 C ATOM 98 O PRO A 8 -11.174 -1.340 6.030 1.00 0.00 O ATOM 99 CB PRO A 8 -13.067 -2.133 8.576 1.00 0.00 C ATOM 100 CG PRO A 8 -14.402 -2.582 9.050 1.00 0.00 C ATOM 101 CD PRO A 8 -15.084 -3.179 7.852 1.00 0.00 C ATOM 0 HA PRO A 8 -13.370 -0.640 6.971 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -12.331 -2.933 8.654 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -12.696 -1.300 9.173 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.306 -3.315 9.851 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -14.976 -1.746 9.450 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -14.872 -4.244 7.756 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.167 -3.074 7.910 1.00 0.00 H new ATOM 109 N CYS A 9 -12.087 -3.381 5.819 1.00 0.00 N ATOM 110 CA CYS A 9 -10.986 -3.909 5.028 1.00 0.00 C ATOM 111 C CYS A 9 -11.503 -4.507 3.721 1.00 0.00 C ATOM 112 O CYS A 9 -11.737 -5.712 3.625 1.00 0.00 O ATOM 113 CB CYS A 9 -10.220 -4.964 5.828 1.00 0.00 C ATOM 114 SG CYS A 9 -9.607 -4.374 7.424 1.00 0.00 S ATOM 0 H CYS A 9 -12.842 -4.046 5.987 1.00 0.00 H new ATOM 0 HA CYS A 9 -10.308 -3.090 4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.871 -5.822 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -9.376 -5.315 5.233 1.00 0.00 H new ATOM 0 HG CYS A 9 -8.975 -5.336 8.028 1.00 0.00 H new ATOM 120 N PRO A 10 -11.696 -3.661 2.701 1.00 0.00 N ATOM 121 CA PRO A 10 -12.189 -4.088 1.396 1.00 0.00 C ATOM 122 C PRO A 10 -11.094 -4.757 0.573 1.00 0.00 C ATOM 123 O PRO A 10 -10.024 -4.183 0.357 1.00 0.00 O ATOM 124 CB PRO A 10 -12.643 -2.780 0.725 1.00 0.00 C ATOM 125 CG PRO A 10 -12.449 -1.702 1.743 1.00 0.00 C ATOM 126 CD PRO A 10 -11.447 -2.221 2.730 1.00 0.00 C ATOM 0 HA PRO A 10 -12.987 -4.826 1.481 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -12.057 -2.579 -0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.687 -2.842 0.417 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.092 -0.785 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -13.390 -1.461 2.237 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.425 -1.979 2.437 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -11.601 -1.802 3.724 1.00 0.00 H new ATOM 134 N THR A 11 -11.376 -5.966 0.107 1.00 0.00 N ATOM 135 CA THR A 11 -10.406 -6.761 -0.636 1.00 0.00 C ATOM 136 C THR A 11 -9.981 -6.078 -1.933 1.00 0.00 C ATOM 137 O THR A 11 -8.830 -6.188 -2.355 1.00 0.00 O ATOM 138 CB THR A 11 -10.981 -8.153 -0.949 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.387 -8.045 -1.209 1.00 0.00 O ATOM 140 CG2 THR A 11 -10.744 -9.115 0.205 1.00 0.00 C ATOM 0 H THR A 11 -12.280 -6.422 0.232 1.00 0.00 H new ATOM 0 HA THR A 11 -9.523 -6.863 -0.005 1.00 0.00 H new ATOM 0 HB THR A 11 -10.472 -8.545 -1.830 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.752 -8.932 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.161 -10.091 -0.044 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.673 -9.212 0.383 1.00 0.00 H new ATOM 0 HG23 THR A 11 -11.228 -8.732 1.103 1.00 0.00 H new ATOM 148 N ALA A 12 -10.911 -5.363 -2.552 1.00 0.00 N ATOM 149 CA ALA A 12 -10.625 -4.637 -3.782 1.00 0.00 C ATOM 150 C ALA A 12 -9.763 -3.411 -3.506 1.00 0.00 C ATOM 151 O ALA A 12 -8.984 -2.981 -4.357 1.00 0.00 O ATOM 152 CB ALA A 12 -11.919 -4.226 -4.469 1.00 0.00 C ATOM 0 H ALA A 12 -11.872 -5.270 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 12 -10.070 -5.302 -4.444 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.688 -3.685 -5.386 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.502 -5.115 -4.709 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.496 -3.583 -3.804 1.00 0.00 H new ATOM 158 N PHE A 13 -9.894 -2.862 -2.307 1.00 0.00 N ATOM 159 CA PHE A 13 -9.154 -1.665 -1.932 1.00 0.00 C ATOM 160 C PHE A 13 -7.707 -2.000 -1.597 1.00 0.00 C ATOM 161 O PHE A 13 -6.799 -1.234 -1.912 1.00 0.00 O ATOM 162 CB PHE A 13 -9.820 -0.970 -0.743 1.00 0.00 C ATOM 163 CG PHE A 13 -9.066 0.230 -0.245 1.00 0.00 C ATOM 164 CD1 PHE A 13 -8.365 0.176 0.950 1.00 0.00 C ATOM 165 CD2 PHE A 13 -9.048 1.405 -0.975 1.00 0.00 C ATOM 166 CE1 PHE A 13 -7.662 1.274 1.406 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.348 2.507 -0.523 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.654 2.442 0.669 1.00 0.00 C ATOM 0 H PHE A 13 -10.506 -3.226 -1.577 1.00 0.00 H new ATOM 0 HA PHE A 13 -9.162 -0.987 -2.785 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.826 -0.663 -1.030 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.926 -1.686 0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.369 -0.735 1.531 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.587 1.461 -1.909 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.119 1.219 2.338 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -8.344 3.419 -1.102 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.106 3.302 1.024 1.00 0.00 H new ATOM 178 N ARG A 14 -7.493 -3.152 -0.973 1.00 0.00 N ATOM 179 CA ARG A 14 -6.153 -3.558 -0.560 1.00 0.00 C ATOM 180 C ARG A 14 -5.278 -3.824 -1.777 1.00 0.00 C ATOM 181 O ARG A 14 -4.055 -3.728 -1.713 1.00 0.00 O ATOM 182 CB ARG A 14 -6.212 -4.802 0.327 1.00 0.00 C ATOM 183 CG ARG A 14 -7.156 -4.656 1.511 1.00 0.00 C ATOM 184 CD ARG A 14 -7.041 -5.824 2.478 1.00 0.00 C ATOM 185 NE ARG A 14 -5.808 -5.764 3.263 1.00 0.00 N ATOM 186 CZ ARG A 14 -5.201 -6.826 3.787 1.00 0.00 C ATOM 187 NH1 ARG A 14 -5.631 -8.049 3.506 1.00 0.00 N ATOM 188 NH2 ARG A 14 -4.144 -6.662 4.572 1.00 0.00 N ATOM 0 H ARG A 14 -8.227 -3.821 -0.742 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.715 -2.743 0.016 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.526 -5.654 -0.276 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.211 -5.024 0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.937 -3.727 2.037 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.182 -4.584 1.150 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.899 -5.825 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.071 -6.761 1.921 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.386 -4.849 3.419 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -6.430 -8.179 2.886 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.162 -8.860 3.910 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.798 -5.724 4.773 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.677 -7.474 4.975 1.00 0.00 H new ATOM 202 N GLN A 15 -5.921 -4.148 -2.890 1.00 0.00 N ATOM 203 CA GLN A 15 -5.223 -4.355 -4.148 1.00 0.00 C ATOM 204 C GLN A 15 -4.647 -3.030 -4.641 1.00 0.00 C ATOM 205 O GLN A 15 -3.606 -2.991 -5.299 1.00 0.00 O ATOM 206 CB GLN A 15 -6.180 -4.940 -5.190 1.00 0.00 C ATOM 207 CG GLN A 15 -5.506 -5.335 -6.492 1.00 0.00 C ATOM 208 CD GLN A 15 -6.482 -5.898 -7.505 1.00 0.00 C ATOM 209 OE1 GLN A 15 -7.501 -6.489 -7.144 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.178 -5.723 -8.779 1.00 0.00 N ATOM 0 H GLN A 15 -6.932 -4.274 -2.946 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.406 -5.060 -3.993 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.671 -5.816 -4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.960 -4.209 -5.403 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.008 -4.464 -6.918 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.733 -6.076 -6.287 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.324 -5.228 -9.036 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -6.797 -6.083 -9.505 1.00 0.00 H new ATOM 219 N ILE A 16 -5.329 -1.947 -4.298 1.00 0.00 N ATOM 220 CA ILE A 16 -4.898 -0.610 -4.672 1.00 0.00 C ATOM 221 C ILE A 16 -3.928 -0.062 -3.629 1.00 0.00 C ATOM 222 O ILE A 16 -2.896 0.523 -3.967 1.00 0.00 O ATOM 223 CB ILE A 16 -6.105 0.350 -4.809 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.111 -0.185 -5.842 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.640 1.750 -5.191 1.00 0.00 C ATOM 226 CD1 ILE A 16 -6.537 -0.347 -7.238 1.00 0.00 C ATOM 0 H ILE A 16 -6.192 -1.971 -3.755 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.398 -0.677 -5.638 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.604 0.407 -3.842 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.488 -1.149 -5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.964 0.492 -5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.504 2.408 -5.282 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.971 2.134 -4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.112 1.711 -6.144 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -7.309 -0.728 -7.907 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -6.187 0.619 -7.602 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.703 -1.048 -7.209 1.00 0.00 H new ATOM 238 N GLY A 17 -4.265 -0.267 -2.362 1.00 0.00 N ATOM 239 CA GLY A 17 -3.406 0.168 -1.279 1.00 0.00 C ATOM 240 C GLY A 17 -2.315 -0.839 -0.984 1.00 0.00 C ATOM 241 O GLY A 17 -1.621 -1.292 -1.896 1.00 0.00 O ATOM 0 H GLY A 17 -5.124 -0.730 -2.064 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.955 1.127 -1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.005 0.327 -0.382 1.00 0.00 H new ATOM 245 N ASN A 18 -2.155 -1.200 0.281 1.00 0.00 N ATOM 246 CA ASN A 18 -1.152 -2.188 0.649 1.00 0.00 C ATOM 247 C ASN A 18 -1.765 -3.584 0.621 1.00 0.00 C ATOM 248 O ASN A 18 -2.765 -3.860 1.285 1.00 0.00 O ATOM 249 CB ASN A 18 -0.526 -1.875 2.020 1.00 0.00 C ATOM 250 CG ASN A 18 -1.479 -2.051 3.190 1.00 0.00 C ATOM 251 OD1 ASN A 18 -2.229 -1.138 3.538 1.00 0.00 O ATOM 252 ND2 ASN A 18 -1.429 -3.213 3.828 1.00 0.00 N ATOM 0 H ASN A 18 -2.699 -0.829 1.060 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.344 -2.149 -0.082 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.339 -2.521 2.169 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.160 -0.848 2.015 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.026 -3.376 4.639 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.794 -3.944 3.508 1.00 0.00 H new ATOM 259 N CYS A 19 -1.173 -4.456 -0.175 1.00 0.00 N ATOM 260 CA CYS A 19 -1.696 -5.794 -0.368 1.00 0.00 C ATOM 261 C CYS A 19 -1.170 -6.744 0.698 1.00 0.00 C ATOM 262 O CYS A 19 -0.410 -7.665 0.408 1.00 0.00 O ATOM 263 CB CYS A 19 -1.319 -6.300 -1.759 1.00 0.00 C ATOM 264 SG CYS A 19 -1.837 -5.199 -3.094 1.00 0.00 S ATOM 0 H CYS A 19 -0.322 -4.258 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.782 -5.757 -0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.238 -6.433 -1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.768 -7.281 -1.914 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.718 -4.355 -2.644 1.00 0.00 H new ATOM 270 N GLY A 20 -1.592 -6.526 1.935 1.00 0.00 N ATOM 271 CA GLY A 20 -1.168 -7.380 3.028 1.00 0.00 C ATOM 272 C GLY A 20 -1.886 -8.714 3.029 1.00 0.00 C ATOM 273 O GLY A 20 -2.451 -9.125 4.039 1.00 0.00 O ATOM 0 H GLY A 20 -2.223 -5.770 2.203 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.093 -7.549 2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.350 -6.872 3.975 1.00 0.00 H new ATOM 277 N ARG A 21 -1.864 -9.386 1.887 1.00 0.00 N ATOM 278 CA ARG A 21 -2.527 -10.672 1.735 1.00 0.00 C ATOM 279 C ARG A 21 -1.535 -11.748 1.308 1.00 0.00 C ATOM 280 O ARG A 21 -1.910 -12.894 1.062 1.00 0.00 O ATOM 281 CB ARG A 21 -3.702 -10.569 0.745 1.00 0.00 C ATOM 282 CG ARG A 21 -3.413 -9.771 -0.524 1.00 0.00 C ATOM 283 CD ARG A 21 -2.501 -10.516 -1.491 1.00 0.00 C ATOM 284 NE ARG A 21 -2.181 -9.707 -2.668 1.00 0.00 N ATOM 285 CZ ARG A 21 -1.185 -9.973 -3.513 1.00 0.00 C ATOM 286 NH1 ARG A 21 -0.461 -11.076 -3.372 1.00 0.00 N ATOM 287 NH2 ARG A 21 -0.935 -9.147 -4.520 1.00 0.00 N ATOM 0 H ARG A 21 -1.390 -9.058 1.046 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.933 -10.962 2.704 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.006 -11.576 0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.549 -10.113 1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.353 -9.538 -1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.951 -8.821 -0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.579 -10.795 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.983 -11.441 -1.806 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.758 -8.886 -2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.665 -11.727 -2.613 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.300 -11.273 -4.022 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -1.504 -8.310 -4.647 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -0.173 -9.348 -5.168 1.00 0.00 H new ATOM 301 N PHE A 22 -0.269 -11.370 1.216 1.00 0.00 N ATOM 302 CA PHE A 22 0.789 -12.321 0.923 1.00 0.00 C ATOM 303 C PHE A 22 1.818 -12.291 2.040 1.00 0.00 C ATOM 304 O PHE A 22 1.882 -11.327 2.805 1.00 0.00 O ATOM 305 CB PHE A 22 1.448 -12.021 -0.432 1.00 0.00 C ATOM 306 CG PHE A 22 2.151 -10.693 -0.514 1.00 0.00 C ATOM 307 CD1 PHE A 22 1.496 -9.576 -1.004 1.00 0.00 C ATOM 308 CD2 PHE A 22 3.472 -10.569 -0.115 1.00 0.00 C ATOM 309 CE1 PHE A 22 2.144 -8.361 -1.092 1.00 0.00 C ATOM 310 CE2 PHE A 22 4.122 -9.355 -0.199 1.00 0.00 C ATOM 311 CZ PHE A 22 3.459 -8.250 -0.689 1.00 0.00 C ATOM 0 H PHE A 22 0.050 -10.409 1.341 1.00 0.00 H new ATOM 0 HA PHE A 22 0.355 -13.319 0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.167 -12.810 -0.653 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.683 -12.060 -1.208 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.467 -9.657 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.998 -11.432 0.266 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.622 -7.497 -1.476 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.151 -9.270 0.119 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.968 -7.300 -0.757 1.00 0.00 H new ATOM 321 N ARG A 23 2.608 -13.346 2.144 1.00 0.00 N ATOM 322 CA ARG A 23 3.606 -13.446 3.195 1.00 0.00 C ATOM 323 C ARG A 23 4.903 -12.793 2.734 1.00 0.00 C ATOM 324 O ARG A 23 5.437 -13.133 1.681 1.00 0.00 O ATOM 325 CB ARG A 23 3.845 -14.917 3.547 1.00 0.00 C ATOM 326 CG ARG A 23 4.549 -15.142 4.879 1.00 0.00 C ATOM 327 CD ARG A 23 3.678 -14.712 6.053 1.00 0.00 C ATOM 328 NE ARG A 23 4.221 -15.164 7.334 1.00 0.00 N ATOM 329 CZ ARG A 23 4.051 -14.522 8.489 1.00 0.00 C ATOM 330 NH1 ARG A 23 3.407 -13.363 8.522 1.00 0.00 N ATOM 331 NH2 ARG A 23 4.532 -15.043 9.612 1.00 0.00 N ATOM 0 H ARG A 23 2.577 -14.146 1.512 1.00 0.00 H new ATOM 0 HA ARG A 23 3.248 -12.928 4.085 1.00 0.00 H new ATOM 0 HB2 ARG A 23 2.885 -15.433 3.566 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.438 -15.375 2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 23 4.805 -16.196 4.982 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.485 -14.583 4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.590 -13.626 6.060 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.673 -15.113 5.924 1.00 0.00 H new ATOM 0 HE ARG A 23 4.765 -16.027 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.039 -12.959 7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.279 -12.875 9.409 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.030 -15.933 9.589 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.403 -14.553 10.497 1.00 0.00 H new ATOM 345 N VAL A 24 5.399 -11.854 3.531 1.00 0.00 N ATOM 346 CA VAL A 24 6.602 -11.095 3.187 1.00 0.00 C ATOM 347 C VAL A 24 7.820 -12.012 3.069 1.00 0.00 C ATOM 348 O VAL A 24 8.793 -11.694 2.384 1.00 0.00 O ATOM 349 CB VAL A 24 6.876 -9.987 4.231 1.00 0.00 C ATOM 350 CG1 VAL A 24 8.129 -9.195 3.887 1.00 0.00 C ATOM 351 CG2 VAL A 24 5.682 -9.054 4.341 1.00 0.00 C ATOM 0 H VAL A 24 4.985 -11.596 4.427 1.00 0.00 H new ATOM 0 HA VAL A 24 6.426 -10.627 2.218 1.00 0.00 H new ATOM 0 HB VAL A 24 7.038 -10.473 5.193 1.00 0.00 H new ATOM 0 HG11 VAL A 24 8.291 -8.425 4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 24 8.988 -9.866 3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 24 8.006 -8.726 2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.892 -8.280 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.493 -8.590 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.804 -9.622 4.649 1.00 0.00 H new ATOM 361 N ARG A 25 7.752 -13.164 3.722 1.00 0.00 N ATOM 362 CA ARG A 25 8.819 -14.155 3.640 1.00 0.00 C ATOM 363 C ARG A 25 8.945 -14.694 2.218 1.00 0.00 C ATOM 364 O ARG A 25 10.027 -15.078 1.783 1.00 0.00 O ATOM 365 CB ARG A 25 8.562 -15.305 4.616 1.00 0.00 C ATOM 366 CG ARG A 25 8.591 -14.886 6.078 1.00 0.00 C ATOM 367 CD ARG A 25 8.370 -16.070 7.007 1.00 0.00 C ATOM 368 NE ARG A 25 8.325 -15.655 8.408 1.00 0.00 N ATOM 369 CZ ARG A 25 8.307 -16.500 9.438 1.00 0.00 C ATOM 370 NH1 ARG A 25 8.320 -17.810 9.227 1.00 0.00 N ATOM 371 NH2 ARG A 25 8.272 -16.026 10.677 1.00 0.00 N ATOM 0 H ARG A 25 6.969 -13.437 4.315 1.00 0.00 H new ATOM 0 HA ARG A 25 9.755 -13.668 3.912 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.591 -15.748 4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 25 9.311 -16.081 4.455 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.550 -14.420 6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.822 -14.135 6.257 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.437 -16.569 6.745 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.171 -16.797 6.868 1.00 0.00 H new ATOM 0 HE ARG A 25 8.306 -14.655 8.610 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.344 -18.173 8.274 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.306 -18.454 10.018 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.259 -15.019 10.838 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.258 -16.669 11.469 1.00 0.00 H new ATOM 385 N CYS A 26 7.837 -14.692 1.485 1.00 0.00 N ATOM 386 CA CYS A 26 7.836 -15.163 0.106 1.00 0.00 C ATOM 387 C CYS A 26 8.611 -14.196 -0.785 1.00 0.00 C ATOM 388 O CYS A 26 9.150 -14.585 -1.824 1.00 0.00 O ATOM 389 CB CYS A 26 6.399 -15.322 -0.396 1.00 0.00 C ATOM 390 SG CYS A 26 5.379 -16.380 0.658 1.00 0.00 S ATOM 0 H CYS A 26 6.930 -14.370 1.822 1.00 0.00 H new ATOM 0 HA CYS A 26 8.327 -16.135 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.936 -14.338 -0.466 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.418 -15.737 -1.404 1.00 0.00 H new ATOM 0 HG CYS A 26 5.928 -16.481 1.832 1.00 0.00 H new ATOM 396 N CYS A 27 8.685 -12.940 -0.357 1.00 0.00 N ATOM 397 CA CYS A 27 9.463 -11.929 -1.061 1.00 0.00 C ATOM 398 C CYS A 27 10.954 -12.174 -0.861 1.00 0.00 C ATOM 399 O CYS A 27 11.790 -11.638 -1.588 1.00 0.00 O ATOM 400 CB CYS A 27 9.086 -10.532 -0.566 1.00 0.00 C ATOM 401 SG CYS A 27 7.329 -10.142 -0.745 1.00 0.00 S ATOM 0 H CYS A 27 8.212 -12.597 0.479 1.00 0.00 H new ATOM 0 HA CYS A 27 9.239 -11.996 -2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.363 -10.442 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.670 -9.793 -1.114 1.00 0.00 H new ATOM 0 HG CYS A 27 7.103 -8.942 -0.299 1.00 0.00 H new ATOM 407 N ARG A 28 11.281 -12.979 0.142 1.00 0.00 N ATOM 408 CA ARG A 28 12.654 -13.387 0.371 1.00 0.00 C ATOM 409 C ARG A 28 12.961 -14.620 -0.466 1.00 0.00 C ATOM 410 O ARG A 28 14.078 -14.796 -0.952 1.00 0.00 O ATOM 411 CB ARG A 28 12.886 -13.689 1.854 1.00 0.00 C ATOM 412 CG ARG A 28 14.333 -13.994 2.198 1.00 0.00 C ATOM 413 CD ARG A 28 15.229 -12.798 1.925 1.00 0.00 C ATOM 414 NE ARG A 28 16.623 -13.061 2.263 1.00 0.00 N ATOM 415 CZ ARG A 28 17.552 -12.114 2.360 1.00 0.00 C ATOM 416 NH1 ARG A 28 17.232 -10.841 2.161 1.00 0.00 N ATOM 417 NH2 ARG A 28 18.802 -12.443 2.653 1.00 0.00 N ATOM 0 H ARG A 28 10.610 -13.361 0.809 1.00 0.00 H new ATOM 0 HA ARG A 28 13.318 -12.574 0.079 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.554 -12.836 2.445 1.00 0.00 H new ATOM 0 HB3 ARG A 28 12.267 -14.538 2.144 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.408 -14.275 3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.675 -14.848 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.158 -12.527 0.872 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.874 -11.942 2.499 1.00 0.00 H new ATOM 0 HE ARG A 28 16.902 -14.027 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.271 -10.586 1.933 1.00 0.00 H new ATOM 0 HH12 ARG A 28 17.947 -10.118 2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 28 19.050 -13.421 2.804 1.00 0.00 H new ATOM 0 HH22 ARG A 28 19.516 -11.718 2.728 1.00 0.00 H new ATOM 431 N ILE A 29 11.947 -15.458 -0.640 1.00 0.00 N ATOM 432 CA ILE A 29 12.080 -16.681 -1.418 1.00 0.00 C ATOM 433 C ILE A 29 12.322 -16.356 -2.888 1.00 0.00 C ATOM 434 O ILE A 29 13.314 -16.791 -3.474 1.00 0.00 O ATOM 435 CB ILE A 29 10.824 -17.574 -1.290 1.00 0.00 C ATOM 436 CG1 ILE A 29 10.549 -17.905 0.183 1.00 0.00 C ATOM 437 CG2 ILE A 29 10.981 -18.853 -2.107 1.00 0.00 C ATOM 438 CD1 ILE A 29 11.703 -18.589 0.887 1.00 0.00 C ATOM 0 H ILE A 29 11.017 -15.310 -0.249 1.00 0.00 H new ATOM 0 HA ILE A 29 12.935 -17.227 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 29 9.971 -17.022 -1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 29 10.308 -16.983 0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 29 9.669 -18.546 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.085 -19.465 -2.001 1.00 0.00 H new ATOM 0 HG22 ILE A 29 11.125 -18.599 -3.157 1.00 0.00 H new ATOM 0 HG23 ILE A 29 11.846 -19.411 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.430 -18.789 1.923 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.931 -19.529 0.384 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.580 -17.942 0.861 1.00 0.00 H new ATOM 450 N ARG A 30 11.422 -15.580 -3.468 1.00 0.00 N ATOM 451 CA ARG A 30 11.541 -15.185 -4.863 1.00 0.00 C ATOM 452 C ARG A 30 11.418 -13.668 -5.004 1.00 0.00 C ATOM 453 O ARG A 30 12.466 -13.004 -5.140 1.00 0.00 O ATOM 454 CB ARG A 30 10.509 -15.917 -5.740 1.00 0.00 C ATOM 455 CG ARG A 30 9.089 -15.898 -5.194 1.00 0.00 C ATOM 456 CD ARG A 30 8.111 -16.583 -6.141 1.00 0.00 C ATOM 457 NE ARG A 30 8.418 -18.002 -6.334 1.00 0.00 N ATOM 458 CZ ARG A 30 7.684 -18.829 -7.082 1.00 0.00 C ATOM 459 NH1 ARG A 30 6.622 -18.376 -7.738 1.00 0.00 N ATOM 460 NH2 ARG A 30 8.021 -20.109 -7.185 1.00 0.00 N ATOM 461 OXT ARG A 30 10.286 -13.140 -4.952 1.00 0.00 O ATOM 0 H ARG A 30 10.598 -15.210 -2.994 1.00 0.00 H new ATOM 0 HA ARG A 30 12.530 -15.477 -5.216 1.00 0.00 H new ATOM 0 HB2 ARG A 30 10.509 -15.466 -6.732 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.824 -16.953 -5.861 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.065 -16.395 -4.224 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.776 -14.867 -5.031 1.00 0.00 H new ATOM 0 HD2 ARG A 30 7.099 -16.484 -5.748 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.129 -16.076 -7.106 1.00 0.00 H new ATOM 0 HE ARG A 30 9.243 -18.381 -5.869 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.363 -17.392 -7.672 1.00 0.00 H new ATOM 0 HH12 ARG A 30 6.065 -19.012 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.842 -20.462 -6.692 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.459 -20.740 -7.757 1.00 0.00 H new TER 475 ARG A 30