USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 GLN : amide:sc= -0.43 K(o=-0.43,f=-2.6!) USER MOD Single : A 1 GLN N :NH3+ 143:sc= 0.0256 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.125 K(o=-0.12,f=-1.6) USER MOD Single : A 6 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.011) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.209 USER MOD Single : A 20 HIS : no HD1:sc= -0.0581 X(o=-0.058,f=-0.049) USER MOD Single : A 21 SER OG : rot 81:sc= 0.429 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.119 0.081 -0.039 1.00 70.20 N ATOM 2 CA GLN A 1 2.043 0.235 -1.156 1.00 62.32 C ATOM 3 C GLN A 1 1.480 1.193 -2.201 1.00 31.32 C ATOM 4 O GLN A 1 0.273 1.226 -2.439 1.00 54.41 O ATOM 5 CB GLN A 1 2.333 -1.124 -1.797 1.00 1.24 C ATOM 6 CG GLN A 1 3.637 -1.750 -1.330 1.00 64.35 C ATOM 7 CD GLN A 1 4.857 -1.019 -1.856 1.00 73.14 C ATOM 8 OE1 GLN A 1 5.144 0.107 -1.448 1.00 70.51 O ATOM 9 NE2 GLN A 1 5.582 -1.657 -2.768 1.00 2.42 N ATOM 0 H1 GLN A 1 1.140 -0.903 0.296 1.00 70.20 H new ATOM 0 H2 GLN A 1 1.401 0.716 0.735 1.00 70.20 H new ATOM 0 H3 GLN A 1 0.156 0.321 -0.350 1.00 70.20 H new ATOM 0 HA GLN A 1 2.973 0.653 -0.770 1.00 62.32 H new ATOM 0 HB2 GLN A 1 1.512 -1.805 -1.573 1.00 1.24 H new ATOM 0 HB3 GLN A 1 2.363 -1.007 -2.880 1.00 1.24 H new ATOM 0 HG2 GLN A 1 3.663 -1.755 -0.240 1.00 64.35 H new ATOM 0 HG3 GLN A 1 3.673 -2.790 -1.655 1.00 64.35 H new ATOM 0 HE21 GLN A 1 5.307 -2.589 -3.077 1.00 2.42 H new ATOM 0 HE22 GLN A 1 6.414 -1.215 -3.159 1.00 2.42 H new ATOM 18 N ARG A 2 2.362 1.970 -2.820 1.00 50.04 N ATOM 19 CA ARG A 2 1.952 2.930 -3.838 1.00 62.13 C ATOM 20 C ARG A 2 1.661 2.228 -5.162 1.00 2.04 C ATOM 21 O ARG A 2 0.688 2.547 -5.844 1.00 51.32 O ATOM 22 CB ARG A 2 3.038 3.988 -4.038 1.00 43.52 C ATOM 23 CG ARG A 2 3.635 4.502 -2.738 1.00 51.00 C ATOM 24 CD ARG A 2 5.103 4.864 -2.903 1.00 74.12 C ATOM 25 NE ARG A 2 5.279 6.239 -3.361 1.00 50.43 N ATOM 26 CZ ARG A 2 6.463 6.832 -3.470 1.00 30.31 C ATOM 27 NH1 ARG A 2 7.569 6.172 -3.155 1.00 43.05 N ATOM 28 NH2 ARG A 2 6.542 8.086 -3.894 1.00 41.44 N ATOM 0 H ARG A 2 3.365 1.954 -2.635 1.00 50.04 H new ATOM 0 HA ARG A 2 1.039 3.416 -3.496 1.00 62.13 H new ATOM 0 HB2 ARG A 2 3.834 3.567 -4.652 1.00 43.52 H new ATOM 0 HB3 ARG A 2 2.618 4.828 -4.592 1.00 43.52 H new ATOM 0 HG2 ARG A 2 3.079 5.377 -2.402 1.00 51.00 H new ATOM 0 HG3 ARG A 2 3.531 3.742 -1.963 1.00 51.00 H new ATOM 0 HD2 ARG A 2 5.619 4.730 -1.952 1.00 74.12 H new ATOM 0 HD3 ARG A 2 5.567 4.182 -3.616 1.00 74.12 H new ATOM 0 HE ARG A 2 4.447 6.774 -3.611 1.00 50.43 H new ATOM 0 HH11 ARG A 2 7.512 5.207 -2.828 1.00 43.05 H new ATOM 0 HH12 ARG A 2 8.477 6.629 -3.239 1.00 43.05 H new ATOM 0 HH21 ARG A 2 5.693 8.597 -4.137 1.00 41.44 H new ATOM 0 HH22 ARG A 2 7.452 8.540 -3.977 1.00 41.44 H new ATOM 42 N SER A 3 2.512 1.271 -5.518 1.00 2.04 N ATOM 43 CA SER A 3 2.349 0.527 -6.761 1.00 62.10 C ATOM 44 C SER A 3 1.001 -0.187 -6.794 1.00 24.41 C ATOM 45 O SER A 3 0.337 -0.235 -7.828 1.00 50.21 O ATOM 46 CB SER A 3 3.482 -0.489 -6.925 1.00 14.34 C ATOM 47 OG SER A 3 4.746 0.151 -6.909 1.00 22.45 O ATOM 0 H SER A 3 3.321 0.993 -4.963 1.00 2.04 H new ATOM 0 HA SER A 3 2.385 1.237 -7.588 1.00 62.10 H new ATOM 0 HB2 SER A 3 3.433 -1.225 -6.123 1.00 14.34 H new ATOM 0 HB3 SER A 3 3.357 -1.030 -7.863 1.00 14.34 H new ATOM 0 HG SER A 3 5.453 -0.519 -7.014 1.00 22.45 H new ATOM 53 N ASN A 4 0.605 -0.742 -5.653 1.00 70.21 N ATOM 54 CA ASN A 4 -0.663 -1.455 -5.550 1.00 71.21 C ATOM 55 C ASN A 4 -1.822 -0.480 -5.363 1.00 63.42 C ATOM 56 O ASN A 4 -2.980 -0.824 -5.599 1.00 13.22 O ATOM 57 CB ASN A 4 -0.622 -2.445 -4.384 1.00 71.55 C ATOM 58 CG ASN A 4 0.450 -3.504 -4.562 1.00 55.33 C ATOM 59 OD1 ASN A 4 1.633 -3.189 -4.693 1.00 34.21 O ATOM 60 ND2 ASN A 4 0.039 -4.766 -4.568 1.00 75.55 N ATOM 0 H ASN A 4 1.144 -0.712 -4.787 1.00 70.21 H new ATOM 0 HA ASN A 4 -0.819 -2.004 -6.479 1.00 71.21 H new ATOM 0 HB2 ASN A 4 -0.442 -1.902 -3.456 1.00 71.55 H new ATOM 0 HB3 ASN A 4 -1.594 -2.929 -4.287 1.00 71.55 H new ATOM 0 HD21 ASN A 4 0.714 -5.522 -4.685 1.00 75.55 H new ATOM 0 HD22 ASN A 4 -0.952 -4.980 -4.456 1.00 75.55 H new ATOM 67 N PHE A 5 -1.501 0.737 -4.939 1.00 4.32 N ATOM 68 CA PHE A 5 -2.514 1.763 -4.720 1.00 32.42 C ATOM 69 C PHE A 5 -3.177 2.162 -6.035 1.00 42.00 C ATOM 70 O PHE A 5 -4.386 2.391 -6.090 1.00 5.12 O ATOM 71 CB PHE A 5 -1.891 2.992 -4.056 1.00 11.14 C ATOM 72 CG PHE A 5 -2.903 4.004 -3.598 1.00 63.33 C ATOM 73 CD1 PHE A 5 -3.974 3.623 -2.807 1.00 75.42 C ATOM 74 CD2 PHE A 5 -2.782 5.336 -3.960 1.00 72.10 C ATOM 75 CE1 PHE A 5 -4.907 4.551 -2.384 1.00 51.14 C ATOM 76 CE2 PHE A 5 -3.711 6.269 -3.540 1.00 33.22 C ATOM 77 CZ PHE A 5 -4.776 5.876 -2.752 1.00 63.31 C ATOM 0 H PHE A 5 -0.547 1.038 -4.740 1.00 4.32 H new ATOM 0 HA PHE A 5 -3.277 1.350 -4.060 1.00 32.42 H new ATOM 0 HB2 PHE A 5 -1.297 2.671 -3.200 1.00 11.14 H new ATOM 0 HB3 PHE A 5 -1.206 3.467 -4.759 1.00 11.14 H new ATOM 0 HD1 PHE A 5 -4.082 2.588 -2.517 1.00 75.42 H new ATOM 0 HD2 PHE A 5 -1.953 5.649 -4.577 1.00 72.10 H new ATOM 0 HE1 PHE A 5 -5.737 4.241 -1.767 1.00 51.14 H new ATOM 0 HE2 PHE A 5 -3.605 7.305 -3.827 1.00 33.22 H new ATOM 0 HZ PHE A 5 -5.504 6.603 -2.425 1.00 63.31 H new ATOM 87 N HIS A 6 -2.376 2.244 -7.093 1.00 53.21 N ATOM 88 CA HIS A 6 -2.884 2.616 -8.409 1.00 31.01 C ATOM 89 C HIS A 6 -3.988 1.662 -8.855 1.00 31.14 C ATOM 90 O HIS A 6 -5.110 2.070 -9.157 1.00 22.30 O ATOM 91 CB HIS A 6 -1.750 2.617 -9.435 1.00 13.43 C ATOM 92 CG HIS A 6 -1.120 3.962 -9.629 1.00 53.12 C ATOM 93 ND1 HIS A 6 0.238 4.179 -9.529 1.00 31.43 N ATOM 94 CD2 HIS A 6 -1.671 5.164 -9.922 1.00 24.34 C ATOM 95 CE1 HIS A 6 0.495 5.455 -9.749 1.00 45.41 C ATOM 96 NE2 HIS A 6 -0.646 6.075 -9.990 1.00 43.15 N ATOM 0 H HIS A 6 -1.373 2.058 -7.065 1.00 53.21 H new ATOM 0 HA HIS A 6 -3.302 3.620 -8.339 1.00 31.01 H new ATOM 0 HB2 HIS A 6 -0.984 1.908 -9.119 1.00 13.43 H new ATOM 0 HB3 HIS A 6 -2.136 2.264 -10.391 1.00 13.43 H new ATOM 0 HD2 HIS A 6 -2.721 5.368 -10.074 1.00 24.34 H new ATOM 0 HE1 HIS A 6 1.472 5.914 -9.734 1.00 45.41 H new ATOM 0 HE2 HIS A 6 -0.749 7.069 -10.194 1.00 43.15 H new ATOM 104 N PRO A 7 -3.665 0.361 -8.898 1.00 20.22 N ATOM 105 CA PRO A 7 -4.616 -0.678 -9.306 1.00 4.23 C ATOM 106 C PRO A 7 -5.723 -0.886 -8.278 1.00 63.31 C ATOM 107 O PRO A 7 -6.810 -1.361 -8.609 1.00 51.24 O ATOM 108 CB PRO A 7 -3.745 -1.932 -9.416 1.00 20.14 C ATOM 109 CG PRO A 7 -2.598 -1.678 -8.500 1.00 23.32 C ATOM 110 CD PRO A 7 -2.347 -0.197 -8.551 1.00 42.51 C ATOM 0 HA PRO A 7 -5.132 -0.419 -10.230 1.00 4.23 H new ATOM 0 HB2 PRO A 7 -4.297 -2.824 -9.121 1.00 20.14 H new ATOM 0 HB3 PRO A 7 -3.406 -2.090 -10.440 1.00 20.14 H new ATOM 0 HG2 PRO A 7 -2.831 -2.000 -7.485 1.00 23.32 H new ATOM 0 HG3 PRO A 7 -1.716 -2.234 -8.816 1.00 23.32 H new ATOM 0 HD2 PRO A 7 -1.989 0.183 -7.594 1.00 42.51 H new ATOM 0 HD3 PRO A 7 -1.594 0.057 -9.297 1.00 42.51 H new ATOM 118 N LEU A 8 -5.440 -0.529 -7.030 1.00 52.43 N ATOM 119 CA LEU A 8 -6.413 -0.676 -5.953 1.00 51.03 C ATOM 120 C LEU A 8 -7.398 0.489 -5.946 1.00 22.13 C ATOM 121 O LEU A 8 -8.514 0.368 -5.442 1.00 71.33 O ATOM 122 CB LEU A 8 -5.699 -0.764 -4.603 1.00 73.12 C ATOM 123 CG LEU A 8 -6.597 -0.732 -3.366 1.00 32.50 C ATOM 124 CD1 LEU A 8 -5.987 -1.556 -2.242 1.00 71.15 C ATOM 125 CD2 LEU A 8 -6.830 0.701 -2.913 1.00 13.44 C ATOM 0 H LEU A 8 -4.545 -0.136 -6.739 1.00 52.43 H new ATOM 0 HA LEU A 8 -6.970 -1.597 -6.123 1.00 51.03 H new ATOM 0 HB2 LEU A 8 -5.117 -1.686 -4.581 1.00 73.12 H new ATOM 0 HB3 LEU A 8 -4.991 0.062 -4.535 1.00 73.12 H new ATOM 0 HG LEU A 8 -7.560 -1.170 -3.628 1.00 32.50 H new ATOM 0 HD11 LEU A 8 -6.640 -1.522 -1.370 1.00 71.15 H new ATOM 0 HD12 LEU A 8 -5.873 -2.589 -2.569 1.00 71.15 H new ATOM 0 HD13 LEU A 8 -5.011 -1.148 -1.980 1.00 71.15 H new ATOM 0 HD21 LEU A 8 -7.471 0.704 -2.032 1.00 13.44 H new ATOM 0 HD22 LEU A 8 -5.875 1.165 -2.668 1.00 13.44 H new ATOM 0 HD23 LEU A 8 -7.311 1.262 -3.714 1.00 13.44 H new ATOM 137 N ALA A 9 -6.977 1.616 -6.509 1.00 42.53 N ATOM 138 CA ALA A 9 -7.823 2.802 -6.571 1.00 62.23 C ATOM 139 C ALA A 9 -9.114 2.516 -7.331 1.00 65.23 C ATOM 140 O ALA A 9 -10.192 2.949 -6.927 1.00 40.31 O ATOM 141 CB ALA A 9 -7.070 3.954 -7.220 1.00 53.10 C ATOM 0 H ALA A 9 -6.055 1.733 -6.929 1.00 42.53 H new ATOM 0 HA ALA A 9 -8.087 3.084 -5.552 1.00 62.23 H new ATOM 0 HB1 ALA A 9 -7.714 4.833 -7.260 1.00 53.10 H new ATOM 0 HB2 ALA A 9 -6.180 4.182 -6.634 1.00 53.10 H new ATOM 0 HB3 ALA A 9 -6.777 3.673 -8.232 1.00 53.10 H new ATOM 147 N ALA A 10 -8.995 1.784 -8.434 1.00 55.25 N ATOM 148 CA ALA A 10 -10.153 1.440 -9.250 1.00 73.51 C ATOM 149 C ALA A 10 -11.143 0.584 -8.466 1.00 5.34 C ATOM 150 O ALA A 10 -12.351 0.811 -8.518 1.00 13.15 O ATOM 151 CB ALA A 10 -9.712 0.715 -10.513 1.00 52.13 C ATOM 0 H ALA A 10 -8.109 1.418 -8.783 1.00 55.25 H new ATOM 0 HA ALA A 10 -10.656 2.365 -9.531 1.00 73.51 H new ATOM 0 HB1 ALA A 10 -10.587 0.464 -11.113 1.00 52.13 H new ATOM 0 HB2 ALA A 10 -9.049 1.360 -11.090 1.00 52.13 H new ATOM 0 HB3 ALA A 10 -9.184 -0.199 -10.242 1.00 52.13 H new ATOM 157 N SER A 11 -10.621 -0.400 -7.740 1.00 14.20 N ATOM 158 CA SER A 11 -11.460 -1.292 -6.948 1.00 23.20 C ATOM 159 C SER A 11 -12.184 -0.523 -5.848 1.00 13.32 C ATOM 160 O SER A 11 -13.383 -0.705 -5.633 1.00 22.02 O ATOM 161 CB SER A 11 -10.614 -2.409 -6.333 1.00 2.32 C ATOM 162 OG SER A 11 -10.071 -3.249 -7.336 1.00 60.24 O ATOM 0 H SER A 11 -9.622 -0.599 -7.684 1.00 14.20 H new ATOM 0 HA SER A 11 -12.206 -1.732 -7.610 1.00 23.20 H new ATOM 0 HB2 SER A 11 -9.807 -1.975 -5.742 1.00 2.32 H new ATOM 0 HB3 SER A 11 -11.226 -3.000 -5.652 1.00 2.32 H new ATOM 0 HG SER A 11 -9.533 -3.953 -6.917 1.00 60.24 H new ATOM 168 N PHE A 12 -11.448 0.339 -5.153 1.00 70.55 N ATOM 169 CA PHE A 12 -12.019 1.136 -4.074 1.00 43.02 C ATOM 170 C PHE A 12 -12.948 2.213 -4.626 1.00 73.35 C ATOM 171 O PHE A 12 -13.879 2.651 -3.950 1.00 22.05 O ATOM 172 CB PHE A 12 -10.906 1.782 -3.246 1.00 14.40 C ATOM 173 CG PHE A 12 -10.308 0.860 -2.223 1.00 1.34 C ATOM 174 CD1 PHE A 12 -9.813 -0.380 -2.593 1.00 42.42 C ATOM 175 CD2 PHE A 12 -10.241 1.233 -0.890 1.00 1.12 C ATOM 176 CE1 PHE A 12 -9.261 -1.231 -1.654 1.00 10.50 C ATOM 177 CE2 PHE A 12 -9.690 0.387 0.054 1.00 61.33 C ATOM 178 CZ PHE A 12 -9.201 -0.847 -0.329 1.00 24.14 C ATOM 0 H PHE A 12 -10.455 0.503 -5.318 1.00 70.55 H new ATOM 0 HA PHE A 12 -12.601 0.473 -3.434 1.00 43.02 H new ATOM 0 HB2 PHE A 12 -10.119 2.127 -3.916 1.00 14.40 H new ATOM 0 HB3 PHE A 12 -11.304 2.663 -2.741 1.00 14.40 H new ATOM 0 HD1 PHE A 12 -9.859 -0.685 -3.628 1.00 42.42 H new ATOM 0 HD2 PHE A 12 -10.624 2.196 -0.585 1.00 1.12 H new ATOM 0 HE1 PHE A 12 -8.877 -2.194 -1.956 1.00 10.50 H new ATOM 0 HE2 PHE A 12 -9.642 0.690 1.089 1.00 61.33 H new ATOM 0 HZ PHE A 12 -8.772 -1.511 0.407 1.00 24.14 H new ATOM 188 N ILE A 13 -12.689 2.634 -5.859 1.00 44.44 N ATOM 189 CA ILE A 13 -13.501 3.659 -6.503 1.00 35.10 C ATOM 190 C ILE A 13 -14.832 3.086 -6.979 1.00 51.11 C ATOM 191 O ILE A 13 -15.877 3.724 -6.849 1.00 31.21 O ATOM 192 CB ILE A 13 -12.768 4.289 -7.702 1.00 31.31 C ATOM 193 CG1 ILE A 13 -11.789 5.363 -7.222 1.00 75.42 C ATOM 194 CG2 ILE A 13 -13.769 4.877 -8.685 1.00 43.32 C ATOM 195 CD1 ILE A 13 -12.465 6.543 -6.560 1.00 22.02 C ATOM 0 H ILE A 13 -11.923 2.281 -6.432 1.00 44.44 H new ATOM 0 HA ILE A 13 -13.686 4.431 -5.756 1.00 35.10 H new ATOM 0 HB ILE A 13 -12.201 3.511 -8.213 1.00 31.31 H new ATOM 0 HG12 ILE A 13 -11.087 4.915 -6.519 1.00 75.42 H new ATOM 0 HG13 ILE A 13 -11.206 5.718 -8.072 1.00 75.42 H new ATOM 0 HG21 ILE A 13 -13.236 5.319 -9.527 1.00 43.32 H new ATOM 0 HG22 ILE A 13 -14.430 4.089 -9.047 1.00 43.32 H new ATOM 0 HG23 ILE A 13 -14.360 5.645 -8.187 1.00 43.32 H new ATOM 0 HD11 ILE A 13 -11.711 7.264 -6.245 1.00 22.02 H new ATOM 0 HD12 ILE A 13 -13.147 7.016 -7.267 1.00 22.02 H new ATOM 0 HD13 ILE A 13 -13.025 6.200 -5.690 1.00 22.02 H new ATOM 207 N VAL A 14 -14.787 1.877 -7.530 1.00 45.33 N ATOM 208 CA VAL A 14 -15.989 1.216 -8.024 1.00 2.25 C ATOM 209 C VAL A 14 -16.883 0.772 -6.872 1.00 33.32 C ATOM 210 O VAL A 14 -18.082 0.558 -7.050 1.00 55.25 O ATOM 211 CB VAL A 14 -15.640 -0.008 -8.891 1.00 34.34 C ATOM 212 CG1 VAL A 14 -16.907 -0.699 -9.373 1.00 21.12 C ATOM 213 CG2 VAL A 14 -14.767 0.403 -10.066 1.00 40.12 C ATOM 0 H VAL A 14 -13.930 1.335 -7.645 1.00 45.33 H new ATOM 0 HA VAL A 14 -16.523 1.943 -8.635 1.00 2.25 H new ATOM 0 HB VAL A 14 -15.078 -0.716 -8.281 1.00 34.34 H new ATOM 0 HG11 VAL A 14 -16.641 -1.562 -9.984 1.00 21.12 H new ATOM 0 HG12 VAL A 14 -17.491 -1.029 -8.514 1.00 21.12 H new ATOM 0 HG13 VAL A 14 -17.498 -0.002 -9.967 1.00 21.12 H new ATOM 0 HG21 VAL A 14 -14.530 -0.474 -10.668 1.00 40.12 H new ATOM 0 HG22 VAL A 14 -15.300 1.130 -10.679 1.00 40.12 H new ATOM 0 HG23 VAL A 14 -13.844 0.849 -9.695 1.00 40.12 H new ATOM 223 N ARG A 15 -16.292 0.635 -5.690 1.00 21.55 N ATOM 224 CA ARG A 15 -17.035 0.215 -4.508 1.00 32.43 C ATOM 225 C ARG A 15 -17.778 1.393 -3.886 1.00 13.25 C ATOM 226 O ARG A 15 -18.912 1.252 -3.425 1.00 22.10 O ATOM 227 CB ARG A 15 -16.089 -0.406 -3.478 1.00 73.52 C ATOM 228 CG ARG A 15 -15.936 0.423 -2.214 1.00 21.12 C ATOM 229 CD ARG A 15 -14.999 -0.245 -1.220 1.00 23.03 C ATOM 230 NE ARG A 15 -15.593 -1.439 -0.625 1.00 23.31 N ATOM 231 CZ ARG A 15 -14.891 -2.370 0.011 1.00 24.34 C ATOM 232 NH1 ARG A 15 -13.576 -2.245 0.135 1.00 35.30 N ATOM 233 NH2 ARG A 15 -15.503 -3.429 0.526 1.00 12.10 N ATOM 0 H ARG A 15 -15.301 0.809 -5.525 1.00 21.55 H new ATOM 0 HA ARG A 15 -17.766 -0.532 -4.816 1.00 32.43 H new ATOM 0 HB2 ARG A 15 -16.457 -1.397 -3.210 1.00 73.52 H new ATOM 0 HB3 ARG A 15 -15.108 -0.542 -3.934 1.00 73.52 H new ATOM 0 HG2 ARG A 15 -15.553 1.411 -2.470 1.00 21.12 H new ATOM 0 HG3 ARG A 15 -16.913 0.569 -1.753 1.00 21.12 H new ATOM 0 HD2 ARG A 15 -14.070 -0.514 -1.722 1.00 23.03 H new ATOM 0 HD3 ARG A 15 -14.742 0.463 -0.432 1.00 23.03 H new ATOM 0 HE ARG A 15 -16.602 -1.565 -0.702 1.00 23.31 H new ATOM 0 HH11 ARG A 15 -13.102 -1.432 -0.259 1.00 35.30 H new ATOM 0 HH12 ARG A 15 -13.039 -2.962 0.624 1.00 35.30 H new ATOM 0 HH21 ARG A 15 -16.514 -3.529 0.434 1.00 12.10 H new ATOM 0 HH22 ARG A 15 -14.962 -4.143 1.014 1.00 12.10 H new ATOM 247 N CYS A 16 -17.132 2.554 -3.875 1.00 75.12 N ATOM 248 CA CYS A 16 -17.731 3.757 -3.308 1.00 54.14 C ATOM 249 C CYS A 16 -18.603 4.468 -4.339 1.00 33.55 C ATOM 250 O CYS A 16 -19.634 5.048 -3.999 1.00 71.04 O ATOM 251 CB CYS A 16 -16.642 4.705 -2.804 1.00 33.23 C ATOM 252 SG CYS A 16 -15.586 3.997 -1.518 1.00 44.24 S ATOM 0 H CYS A 16 -16.194 2.688 -4.252 1.00 75.12 H new ATOM 0 HA CYS A 16 -18.360 3.459 -2.469 1.00 54.14 H new ATOM 0 HB2 CYS A 16 -16.019 5.006 -3.646 1.00 33.23 H new ATOM 0 HB3 CYS A 16 -17.112 5.609 -2.416 1.00 33.23 H new ATOM 0 HG CYS A 16 -14.634 3.306 -2.070 1.00 44.24 H new ATOM 258 N ALA A 17 -18.181 4.418 -5.598 1.00 14.52 N ATOM 259 CA ALA A 17 -18.924 5.057 -6.678 1.00 22.14 C ATOM 260 C ALA A 17 -20.310 4.441 -6.830 1.00 32.51 C ATOM 261 O ALA A 17 -21.287 5.142 -7.096 1.00 65.34 O ATOM 262 CB ALA A 17 -18.151 4.951 -7.984 1.00 2.51 C ATOM 0 H ALA A 17 -17.329 3.942 -5.895 1.00 14.52 H new ATOM 0 HA ALA A 17 -19.049 6.110 -6.427 1.00 22.14 H new ATOM 0 HB1 ALA A 17 -18.717 5.432 -8.782 1.00 2.51 H new ATOM 0 HB2 ALA A 17 -17.185 5.444 -7.876 1.00 2.51 H new ATOM 0 HB3 ALA A 17 -17.996 3.901 -8.231 1.00 2.51 H new ATOM 268 N PHE A 18 -20.390 3.125 -6.660 1.00 23.12 N ATOM 269 CA PHE A 18 -21.657 2.414 -6.780 1.00 71.32 C ATOM 270 C PHE A 18 -22.547 2.680 -5.570 1.00 14.20 C ATOM 271 O PHE A 18 -23.763 2.820 -5.700 1.00 61.31 O ATOM 272 CB PHE A 18 -21.411 0.911 -6.925 1.00 62.53 C ATOM 273 CG PHE A 18 -22.548 0.177 -7.577 1.00 32.14 C ATOM 274 CD1 PHE A 18 -23.684 -0.149 -6.854 1.00 14.24 C ATOM 275 CD2 PHE A 18 -22.481 -0.186 -8.912 1.00 34.50 C ATOM 276 CE1 PHE A 18 -24.732 -0.825 -7.450 1.00 41.54 C ATOM 277 CE2 PHE A 18 -23.526 -0.862 -9.514 1.00 71.04 C ATOM 278 CZ PHE A 18 -24.653 -1.180 -8.783 1.00 32.43 C ATOM 0 H PHE A 18 -19.592 2.530 -6.439 1.00 23.12 H new ATOM 0 HA PHE A 18 -22.167 2.780 -7.671 1.00 71.32 H new ATOM 0 HB2 PHE A 18 -20.505 0.754 -7.510 1.00 62.53 H new ATOM 0 HB3 PHE A 18 -21.231 0.484 -5.939 1.00 62.53 H new ATOM 0 HD1 PHE A 18 -23.751 0.128 -5.812 1.00 14.24 H new ATOM 0 HD2 PHE A 18 -21.602 0.062 -9.489 1.00 34.50 H new ATOM 0 HE1 PHE A 18 -25.611 -1.075 -6.875 1.00 41.54 H new ATOM 0 HE2 PHE A 18 -23.461 -1.141 -10.555 1.00 71.04 H new ATOM 0 HZ PHE A 18 -25.472 -1.705 -9.252 1.00 32.43 H new ATOM 288 N GLU A 19 -21.932 2.749 -4.394 1.00 21.44 N ATOM 289 CA GLU A 19 -22.669 2.997 -3.160 1.00 62.20 C ATOM 290 C GLU A 19 -23.008 4.478 -3.018 1.00 32.35 C ATOM 291 O GLU A 19 -23.992 4.841 -2.373 1.00 14.42 O ATOM 292 CB GLU A 19 -21.855 2.530 -1.951 1.00 52.21 C ATOM 293 CG GLU A 19 -22.351 3.093 -0.630 1.00 32.13 C ATOM 294 CD GLU A 19 -22.204 2.110 0.515 1.00 20.51 C ATOM 295 OE1 GLU A 19 -21.077 1.971 1.036 1.00 73.20 O ATOM 296 OE2 GLU A 19 -23.214 1.479 0.890 1.00 74.10 O ATOM 0 H GLU A 19 -20.926 2.637 -4.269 1.00 21.44 H new ATOM 0 HA GLU A 19 -23.600 2.431 -3.202 1.00 62.20 H new ATOM 0 HB2 GLU A 19 -21.881 1.441 -1.905 1.00 52.21 H new ATOM 0 HB3 GLU A 19 -20.813 2.819 -2.091 1.00 52.21 H new ATOM 0 HG2 GLU A 19 -21.798 4.003 -0.396 1.00 32.13 H new ATOM 0 HG3 GLU A 19 -23.399 3.374 -0.730 1.00 32.13 H new ATOM 303 N HIS A 20 -22.186 5.328 -3.624 1.00 2.34 N ATOM 304 CA HIS A 20 -22.398 6.770 -3.565 1.00 11.12 C ATOM 305 C HIS A 20 -23.616 7.174 -4.390 1.00 42.15 C ATOM 306 O HIS A 20 -24.357 8.083 -4.017 1.00 40.44 O ATOM 307 CB HIS A 20 -21.158 7.510 -4.067 1.00 52.34 C ATOM 308 CG HIS A 20 -21.248 8.998 -3.920 1.00 1.02 C ATOM 309 ND1 HIS A 20 -21.557 9.841 -4.966 1.00 63.15 N ATOM 310 CD2 HIS A 20 -21.069 9.793 -2.839 1.00 21.21 C ATOM 311 CE1 HIS A 20 -21.562 11.090 -4.536 1.00 71.12 C ATOM 312 NE2 HIS A 20 -21.270 11.088 -3.248 1.00 45.22 N ATOM 0 H HIS A 20 -21.367 5.044 -4.161 1.00 2.34 H new ATOM 0 HA HIS A 20 -22.579 7.044 -2.526 1.00 11.12 H new ATOM 0 HB2 HIS A 20 -20.285 7.151 -3.521 1.00 52.34 H new ATOM 0 HB3 HIS A 20 -21.000 7.266 -5.117 1.00 52.34 H new ATOM 0 HD2 HIS A 20 -20.815 9.469 -1.841 1.00 21.21 H new ATOM 0 HE1 HIS A 20 -21.770 11.964 -5.136 1.00 71.12 H new ATOM 0 HE2 HIS A 20 -21.204 11.914 -2.654 1.00 45.22 H new ATOM 320 N SER A 21 -23.815 6.493 -5.514 1.00 74.21 N ATOM 321 CA SER A 21 -24.941 6.784 -6.395 1.00 25.20 C ATOM 322 C SER A 21 -26.202 6.071 -5.918 1.00 73.13 C ATOM 323 O SER A 21 -27.310 6.592 -6.050 1.00 30.31 O ATOM 324 CB SER A 21 -24.615 6.363 -7.829 1.00 44.44 C ATOM 325 OG SER A 21 -23.397 6.942 -8.266 1.00 61.12 O ATOM 0 H SER A 21 -23.212 5.736 -5.836 1.00 74.21 H new ATOM 0 HA SER A 21 -25.121 7.859 -6.371 1.00 25.20 H new ATOM 0 HB2 SER A 21 -24.546 5.277 -7.886 1.00 44.44 H new ATOM 0 HB3 SER A 21 -25.424 6.666 -8.493 1.00 44.44 H new ATOM 0 HG SER A 21 -22.644 6.415 -7.926 1.00 61.12 H new ATOM 331 N ARG A 22 -26.026 4.876 -5.364 1.00 65.00 N ATOM 332 CA ARG A 22 -27.149 4.090 -4.868 1.00 61.15 C ATOM 333 C ARG A 22 -27.951 4.878 -3.837 1.00 21.01 C ATOM 334 O ARG A 22 -29.182 4.854 -3.843 1.00 3.21 O ATOM 335 CB ARG A 22 -26.651 2.782 -4.252 1.00 22.52 C ATOM 336 CG ARG A 22 -27.660 1.648 -4.330 1.00 73.03 C ATOM 337 CD ARG A 22 -27.179 0.420 -3.573 1.00 52.03 C ATOM 338 NE ARG A 22 -28.290 -0.384 -3.071 1.00 14.50 N ATOM 339 CZ ARG A 22 -29.104 0.013 -2.098 1.00 45.24 C ATOM 340 NH1 ARG A 22 -28.931 1.197 -1.527 1.00 25.13 N ATOM 341 NH2 ARG A 22 -30.093 -0.775 -1.696 1.00 45.40 N ATOM 0 H ARG A 22 -25.116 4.431 -5.247 1.00 65.00 H new ATOM 0 HA ARG A 22 -27.800 3.861 -5.711 1.00 61.15 H new ATOM 0 HB2 ARG A 22 -25.735 2.477 -4.759 1.00 22.52 H new ATOM 0 HB3 ARG A 22 -26.394 2.957 -3.207 1.00 22.52 H new ATOM 0 HG2 ARG A 22 -28.614 1.979 -3.919 1.00 73.03 H new ATOM 0 HG3 ARG A 22 -27.836 1.387 -5.374 1.00 73.03 H new ATOM 0 HD2 ARG A 22 -26.558 -0.190 -4.229 1.00 52.03 H new ATOM 0 HD3 ARG A 22 -26.551 0.732 -2.738 1.00 52.03 H new ATOM 0 HE ARG A 22 -28.450 -1.300 -3.490 1.00 14.50 H new ATOM 0 HH11 ARG A 22 -28.172 1.805 -1.834 1.00 25.13 H new ATOM 0 HH12 ARG A 22 -29.557 1.500 -0.781 1.00 25.13 H new ATOM 0 HH21 ARG A 22 -30.229 -1.686 -2.134 1.00 45.40 H new ATOM 0 HH22 ARG A 22 -30.717 -0.470 -0.949 1.00 45.40 H new ATOM 355 N ARG A 23 -27.245 5.575 -2.952 1.00 63.45 N ATOM 356 CA ARG A 23 -27.891 6.368 -1.914 1.00 5.21 C ATOM 357 C ARG A 23 -28.829 7.404 -2.526 1.00 10.11 C ATOM 358 O ARG A 23 -29.820 7.799 -1.911 1.00 52.04 O ATOM 359 CB ARG A 23 -26.840 7.065 -1.047 1.00 41.03 C ATOM 360 CG ARG A 23 -27.354 8.317 -0.356 1.00 10.13 C ATOM 361 CD ARG A 23 -26.621 8.572 0.952 1.00 42.11 C ATOM 362 NE ARG A 23 -27.313 7.979 2.092 1.00 33.45 N ATOM 363 CZ ARG A 23 -27.088 8.331 3.353 1.00 34.04 C ATOM 364 NH1 ARG A 23 -26.195 9.269 3.634 1.00 44.34 N ATOM 365 NH2 ARG A 23 -27.759 7.745 4.337 1.00 22.30 N ATOM 0 H ARG A 23 -26.226 5.606 -2.934 1.00 63.45 H new ATOM 0 HA ARG A 23 -28.479 5.695 -1.290 1.00 5.21 H new ATOM 0 HB2 ARG A 23 -26.481 6.365 -0.292 1.00 41.03 H new ATOM 0 HB3 ARG A 23 -25.985 7.329 -1.669 1.00 41.03 H new ATOM 0 HG2 ARG A 23 -27.231 9.175 -1.017 1.00 10.13 H new ATOM 0 HG3 ARG A 23 -28.422 8.215 -0.162 1.00 10.13 H new ATOM 0 HD2 ARG A 23 -25.612 8.164 0.888 1.00 42.11 H new ATOM 0 HD3 ARG A 23 -26.521 9.646 1.108 1.00 42.11 H new ATOM 0 HE ARG A 23 -28.008 7.254 1.910 1.00 33.45 H new ATOM 0 HH11 ARG A 23 -25.678 9.723 2.881 1.00 44.34 H new ATOM 0 HH12 ARG A 23 -26.025 9.537 4.603 1.00 44.34 H new ATOM 0 HH21 ARG A 23 -28.448 7.024 4.125 1.00 22.30 H new ATOM 0 HH22 ARG A 23 -27.585 8.016 5.305 1.00 22.30 H new ATOM 379 N PHE A 24 -28.509 7.841 -3.740 1.00 33.34 N ATOM 380 CA PHE A 24 -29.323 8.832 -4.434 1.00 63.24 C ATOM 381 C PHE A 24 -30.520 8.173 -5.113 1.00 53.51 C ATOM 382 O PHE A 24 -31.622 8.724 -5.126 1.00 61.23 O ATOM 383 CB PHE A 24 -28.480 9.577 -5.472 1.00 14.33 C ATOM 384 CG PHE A 24 -27.248 10.216 -4.897 1.00 34.33 C ATOM 385 CD1 PHE A 24 -27.299 10.879 -3.681 1.00 41.45 C ATOM 386 CD2 PHE A 24 -26.040 10.152 -5.571 1.00 62.31 C ATOM 387 CE1 PHE A 24 -26.167 11.468 -3.151 1.00 2.43 C ATOM 388 CE2 PHE A 24 -24.904 10.738 -5.045 1.00 52.40 C ATOM 389 CZ PHE A 24 -24.968 11.397 -3.833 1.00 22.33 C ATOM 0 H PHE A 24 -27.692 7.525 -4.263 1.00 33.34 H new ATOM 0 HA PHE A 24 -29.693 9.544 -3.696 1.00 63.24 H new ATOM 0 HB2 PHE A 24 -28.186 8.880 -6.257 1.00 14.33 H new ATOM 0 HB3 PHE A 24 -29.093 10.346 -5.942 1.00 14.33 H new ATOM 0 HD1 PHE A 24 -28.233 10.936 -3.142 1.00 41.45 H new ATOM 0 HD2 PHE A 24 -25.985 9.638 -6.519 1.00 62.31 H new ATOM 0 HE1 PHE A 24 -26.220 11.984 -2.204 1.00 2.43 H new ATOM 0 HE2 PHE A 24 -23.968 10.681 -5.581 1.00 52.40 H new ATOM 0 HZ PHE A 24 -24.082 11.856 -3.419 1.00 22.33 H new ATOM 399 N THR A 25 -30.297 6.991 -5.678 1.00 23.34 N ATOM 400 CA THR A 25 -31.355 6.257 -6.360 1.00 11.20 C ATOM 401 C THR A 25 -32.007 5.241 -5.430 1.00 35.22 C ATOM 402 O THR A 25 -33.210 5.301 -5.173 1.00 73.04 O ATOM 403 CB THR A 25 -30.819 5.526 -7.605 1.00 52.35 C ATOM 404 OG1 THR A 25 -30.741 6.434 -8.710 1.00 61.13 O ATOM 405 CG2 THR A 25 -31.714 4.351 -7.970 1.00 40.43 C ATOM 0 H THR A 25 -29.392 6.521 -5.677 1.00 23.34 H new ATOM 0 HA THR A 25 -32.099 6.991 -6.671 1.00 11.20 H new ATOM 0 HB THR A 25 -29.823 5.146 -7.376 1.00 52.35 H new ATOM 0 HG1 THR A 25 -30.398 5.962 -9.497 1.00 61.13 H new ATOM 0 HG21 THR A 25 -31.315 3.850 -8.852 1.00 40.43 H new ATOM 0 HG22 THR A 25 -31.748 3.648 -7.138 1.00 40.43 H new ATOM 0 HG23 THR A 25 -32.720 4.712 -8.182 1.00 40.43 H new TER 413 THR A 25