USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 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= -0.0281 X(o=-0.028,f=-0.17) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-3.1!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0071) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.212 USER MOD Single : A 20 HIS : no HD1:sc= -0.306 X(o=-0.31,f=-0.01) USER MOD Single : A 21 SER OG : rot 82:sc= 0.36 USER MOD Single : A 25 THR OG1 : rot -44:sc= 0.236 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.547 0.300 -0.186 1.00 3.34 N ATOM 2 CA GLN A 1 2.240 0.172 -1.462 1.00 53.24 C ATOM 3 C GLN A 1 1.655 1.128 -2.497 1.00 73.31 C ATOM 4 O GLN A 1 0.441 1.175 -2.696 1.00 73.14 O ATOM 5 CB GLN A 1 2.151 -1.267 -1.972 1.00 60.24 C ATOM 6 CG GLN A 1 3.257 -2.168 -1.447 1.00 31.12 C ATOM 7 CD GLN A 1 4.593 -1.902 -2.113 1.00 15.23 C ATOM 8 OE1 GLN A 1 4.689 -1.854 -3.339 1.00 63.43 O ATOM 9 NE2 GLN A 1 5.632 -1.726 -1.305 1.00 41.25 N ATOM 0 H1 GLN A 1 1.962 -0.360 0.502 1.00 3.34 H new ATOM 0 H2 GLN A 1 1.644 1.274 0.166 1.00 3.34 H new ATOM 0 H3 GLN A 1 0.539 0.078 -0.314 1.00 3.34 H new ATOM 0 HA GLN A 1 3.287 0.431 -1.306 1.00 53.24 H new ATOM 0 HB2 GLN A 1 1.186 -1.686 -1.686 1.00 60.24 H new ATOM 0 HB3 GLN A 1 2.186 -1.260 -3.061 1.00 60.24 H new ATOM 0 HG2 GLN A 1 3.357 -2.025 -0.371 1.00 31.12 H new ATOM 0 HG3 GLN A 1 2.978 -3.210 -1.605 1.00 31.12 H new ATOM 0 HE21 GLN A 1 5.506 -1.774 -0.294 1.00 41.25 H new ATOM 0 HE22 GLN A 1 6.556 -1.542 -1.695 1.00 41.25 H new ATOM 18 N ARG A 2 2.526 1.888 -3.153 1.00 32.15 N ATOM 19 CA ARG A 2 2.095 2.844 -4.166 1.00 22.43 C ATOM 20 C ARG A 2 1.752 2.133 -5.472 1.00 41.51 C ATOM 21 O ARG A 2 0.761 2.459 -6.126 1.00 2.24 O ATOM 22 CB ARG A 2 3.188 3.886 -4.411 1.00 54.11 C ATOM 23 CG ARG A 2 3.833 4.404 -3.136 1.00 73.10 C ATOM 24 CD ARG A 2 5.299 4.743 -3.352 1.00 2.51 C ATOM 25 NE ARG A 2 6.004 4.953 -2.090 1.00 52.40 N ATOM 26 CZ ARG A 2 5.888 6.056 -1.358 1.00 41.13 C ATOM 27 NH1 ARG A 2 5.099 7.043 -1.761 1.00 25.03 N ATOM 28 NH2 ARG A 2 6.562 6.173 -0.221 1.00 72.11 N ATOM 0 H ARG A 2 3.534 1.860 -3.001 1.00 32.15 H new ATOM 0 HA ARG A 2 1.200 3.346 -3.800 1.00 22.43 H new ATOM 0 HB2 ARG A 2 3.959 3.449 -5.046 1.00 54.11 H new ATOM 0 HB3 ARG A 2 2.761 4.726 -4.959 1.00 54.11 H new ATOM 0 HG2 ARG A 2 3.300 5.290 -2.792 1.00 73.10 H new ATOM 0 HG3 ARG A 2 3.744 3.653 -2.351 1.00 73.10 H new ATOM 0 HD2 ARG A 2 5.780 3.937 -3.906 1.00 2.51 H new ATOM 0 HD3 ARG A 2 5.377 5.641 -3.965 1.00 2.51 H new ATOM 0 HE ARG A 2 6.619 4.213 -1.752 1.00 52.40 H new ATOM 0 HH11 ARG A 2 4.580 6.956 -2.635 1.00 25.03 H new ATOM 0 HH12 ARG A 2 5.012 7.889 -1.197 1.00 25.03 H new ATOM 0 HH21 ARG A 2 7.170 5.416 0.092 1.00 72.11 H new ATOM 0 HH22 ARG A 2 6.472 7.020 0.340 1.00 72.11 H new ATOM 42 N SER A 3 2.579 1.162 -5.846 1.00 53.13 N ATOM 43 CA SER A 3 2.366 0.409 -7.077 1.00 35.24 C ATOM 44 C SER A 3 1.008 -0.288 -7.059 1.00 2.32 C ATOM 45 O SER A 3 0.310 -0.336 -8.071 1.00 22.35 O ATOM 46 CB SER A 3 3.479 -0.623 -7.267 1.00 33.31 C ATOM 47 OG SER A 3 3.469 -1.147 -8.583 1.00 75.44 O ATOM 0 H SER A 3 3.402 0.878 -5.315 1.00 53.13 H new ATOM 0 HA SER A 3 2.384 1.110 -7.911 1.00 35.24 H new ATOM 0 HB2 SER A 3 4.445 -0.162 -7.063 1.00 33.31 H new ATOM 0 HB3 SER A 3 3.354 -1.433 -6.549 1.00 33.31 H new ATOM 0 HG SER A 3 4.191 -1.803 -8.679 1.00 75.44 H new ATOM 53 N ASN A 4 0.642 -0.826 -5.900 1.00 74.02 N ATOM 54 CA ASN A 4 -0.632 -1.521 -5.749 1.00 43.03 C ATOM 55 C ASN A 4 -1.771 -0.529 -5.534 1.00 43.03 C ATOM 56 O ASN A 4 -2.941 -0.859 -5.729 1.00 2.02 O ATOM 57 CB ASN A 4 -0.566 -2.501 -4.576 1.00 43.11 C ATOM 58 CG ASN A 4 0.486 -3.575 -4.778 1.00 40.32 C ATOM 59 OD1 ASN A 4 1.623 -3.438 -4.327 1.00 21.34 O ATOM 60 ND2 ASN A 4 0.110 -4.650 -5.460 1.00 73.21 N ATOM 0 H ASN A 4 1.209 -0.794 -5.052 1.00 74.02 H new ATOM 0 HA ASN A 4 -0.826 -2.076 -6.667 1.00 43.03 H new ATOM 0 HB2 ASN A 4 -0.350 -1.952 -3.659 1.00 43.11 H new ATOM 0 HB3 ASN A 4 -1.540 -2.971 -4.444 1.00 43.11 H new ATOM 0 HD21 ASN A 4 0.775 -5.405 -5.629 1.00 73.21 H new ATOM 0 HD22 ASN A 4 -0.843 -4.721 -5.815 1.00 73.21 H new ATOM 67 N PHE A 5 -1.420 0.688 -5.132 1.00 40.23 N ATOM 68 CA PHE A 5 -2.412 1.729 -4.890 1.00 73.14 C ATOM 69 C PHE A 5 -3.113 2.125 -6.187 1.00 64.31 C ATOM 70 O PHE A 5 -4.319 2.370 -6.204 1.00 73.35 O ATOM 71 CB PHE A 5 -1.752 2.956 -4.259 1.00 42.32 C ATOM 72 CG PHE A 5 -2.735 3.984 -3.775 1.00 63.24 C ATOM 73 CD1 PHE A 5 -3.664 3.667 -2.797 1.00 64.35 C ATOM 74 CD2 PHE A 5 -2.729 5.267 -4.298 1.00 73.12 C ATOM 75 CE1 PHE A 5 -4.570 4.610 -2.351 1.00 44.23 C ATOM 76 CE2 PHE A 5 -3.633 6.215 -3.856 1.00 23.15 C ATOM 77 CZ PHE A 5 -4.553 5.886 -2.880 1.00 54.10 C ATOM 0 H PHE A 5 -0.456 0.978 -4.967 1.00 40.23 H new ATOM 0 HA PHE A 5 -3.158 1.332 -4.201 1.00 73.14 H new ATOM 0 HB2 PHE A 5 -1.132 2.635 -3.422 1.00 42.32 H new ATOM 0 HB3 PHE A 5 -1.087 3.417 -4.989 1.00 42.32 H new ATOM 0 HD1 PHE A 5 -3.680 2.671 -2.379 1.00 64.35 H new ATOM 0 HD2 PHE A 5 -2.010 5.530 -5.060 1.00 73.12 H new ATOM 0 HE1 PHE A 5 -5.291 4.350 -1.590 1.00 44.23 H new ATOM 0 HE2 PHE A 5 -3.620 7.211 -4.273 1.00 23.15 H new ATOM 0 HZ PHE A 5 -5.258 6.625 -2.531 1.00 54.10 H new ATOM 87 N HIS A 6 -2.346 2.186 -7.272 1.00 34.34 N ATOM 88 CA HIS A 6 -2.892 2.552 -8.574 1.00 34.33 C ATOM 89 C HIS A 6 -4.022 1.608 -8.974 1.00 31.30 C ATOM 90 O HIS A 6 -5.148 2.027 -9.244 1.00 21.14 O ATOM 91 CB HIS A 6 -1.793 2.529 -9.636 1.00 2.21 C ATOM 92 CG HIS A 6 -1.153 3.864 -9.864 1.00 51.02 C ATOM 93 ND1 HIS A 6 -0.805 4.328 -11.115 1.00 75.13 N ATOM 94 CD2 HIS A 6 -0.800 4.837 -8.992 1.00 43.12 C ATOM 95 CE1 HIS A 6 -0.264 5.528 -11.003 1.00 33.21 C ATOM 96 NE2 HIS A 6 -0.250 5.860 -9.725 1.00 5.14 N ATOM 0 H HIS A 6 -1.346 1.987 -7.275 1.00 34.34 H new ATOM 0 HA HIS A 6 -3.295 3.562 -8.501 1.00 34.33 H new ATOM 0 HB2 HIS A 6 -1.026 1.814 -9.338 1.00 2.21 H new ATOM 0 HB3 HIS A 6 -2.214 2.172 -10.576 1.00 2.21 H new ATOM 0 HD2 HIS A 6 -0.927 4.813 -7.920 1.00 43.12 H new ATOM 0 HE1 HIS A 6 0.104 6.134 -11.818 1.00 33.21 H new ATOM 0 HE2 HIS A 6 0.111 6.735 -9.344 1.00 5.14 H new ATOM 104 N PRO A 7 -3.717 0.302 -9.015 1.00 3.21 N ATOM 105 CA PRO A 7 -4.693 -0.728 -9.381 1.00 50.05 C ATOM 106 C PRO A 7 -5.769 -0.913 -8.316 1.00 45.34 C ATOM 107 O PRO A 7 -6.871 -1.378 -8.607 1.00 53.02 O ATOM 108 CB PRO A 7 -3.842 -1.994 -9.507 1.00 71.24 C ATOM 109 CG PRO A 7 -2.663 -1.747 -8.632 1.00 5.51 C ATOM 110 CD PRO A 7 -2.395 -0.269 -8.706 1.00 10.42 C ATOM 0 HA PRO A 7 -5.236 -0.470 -10.290 1.00 50.05 H new ATOM 0 HB2 PRO A 7 -4.395 -2.876 -9.186 1.00 71.24 H new ATOM 0 HB3 PRO A 7 -3.539 -2.166 -10.540 1.00 71.24 H new ATOM 0 HG2 PRO A 7 -2.866 -2.056 -7.607 1.00 5.51 H new ATOM 0 HG3 PRO A 7 -1.799 -2.318 -8.971 1.00 5.51 H new ATOM 0 HD2 PRO A 7 -2.001 0.116 -7.765 1.00 10.42 H new ATOM 0 HD3 PRO A 7 -1.664 -0.031 -9.479 1.00 10.42 H new ATOM 118 N LEU A 8 -5.442 -0.545 -7.082 1.00 63.24 N ATOM 119 CA LEU A 8 -6.381 -0.670 -5.973 1.00 3.10 C ATOM 120 C LEU A 8 -7.353 0.505 -5.948 1.00 75.33 C ATOM 121 O LEU A 8 -8.461 0.395 -5.423 1.00 2.32 O ATOM 122 CB LEU A 8 -5.625 -0.749 -4.646 1.00 4.45 C ATOM 123 CG LEU A 8 -6.484 -0.929 -3.393 1.00 43.44 C ATOM 124 CD1 LEU A 8 -7.023 0.412 -2.919 1.00 30.21 C ATOM 125 CD2 LEU A 8 -7.624 -1.899 -3.664 1.00 53.22 C ATOM 0 H LEU A 8 -4.534 -0.158 -6.824 1.00 63.24 H new ATOM 0 HA LEU A 8 -6.952 -1.588 -6.114 1.00 3.10 H new ATOM 0 HB2 LEU A 8 -4.920 -1.579 -4.701 1.00 4.45 H new ATOM 0 HB3 LEU A 8 -5.037 0.162 -4.531 1.00 4.45 H new ATOM 0 HG LEU A 8 -5.859 -1.346 -2.603 1.00 43.44 H new ATOM 0 HD11 LEU A 8 -7.632 0.265 -2.027 1.00 30.21 H new ATOM 0 HD12 LEU A 8 -6.191 1.076 -2.685 1.00 30.21 H new ATOM 0 HD13 LEU A 8 -7.633 0.857 -3.705 1.00 30.21 H new ATOM 0 HD21 LEU A 8 -8.225 -2.015 -2.762 1.00 53.22 H new ATOM 0 HD22 LEU A 8 -8.249 -1.511 -4.469 1.00 53.22 H new ATOM 0 HD23 LEU A 8 -7.217 -2.867 -3.956 1.00 53.22 H new ATOM 137 N ALA A 9 -6.933 1.627 -6.522 1.00 44.02 N ATOM 138 CA ALA A 9 -7.768 2.821 -6.570 1.00 30.52 C ATOM 139 C ALA A 9 -9.069 2.550 -7.318 1.00 40.52 C ATOM 140 O ALA A 9 -10.138 2.997 -6.904 1.00 52.45 O ATOM 141 CB ALA A 9 -7.011 3.969 -7.221 1.00 32.15 C ATOM 0 H ALA A 9 -6.019 1.734 -6.961 1.00 44.02 H new ATOM 0 HA ALA A 9 -8.019 3.101 -5.547 1.00 30.52 H new ATOM 0 HB1 ALA A 9 -7.647 4.854 -7.250 1.00 32.15 H new ATOM 0 HB2 ALA A 9 -6.113 4.186 -6.643 1.00 32.15 H new ATOM 0 HB3 ALA A 9 -6.731 3.690 -8.237 1.00 32.15 H new ATOM 147 N ALA A 10 -8.970 1.817 -8.422 1.00 41.11 N ATOM 148 CA ALA A 10 -10.139 1.487 -9.227 1.00 72.32 C ATOM 149 C ALA A 10 -11.129 0.638 -8.436 1.00 3.22 C ATOM 150 O ALA A 10 -12.336 0.876 -8.476 1.00 2.13 O ATOM 151 CB ALA A 10 -9.718 0.763 -10.497 1.00 61.34 C ATOM 0 H ALA A 10 -8.092 1.440 -8.779 1.00 41.11 H new ATOM 0 HA ALA A 10 -10.636 2.418 -9.500 1.00 72.32 H new ATOM 0 HB1 ALA A 10 -10.601 0.523 -11.089 1.00 61.34 H new ATOM 0 HB2 ALA A 10 -9.055 1.404 -11.078 1.00 61.34 H new ATOM 0 HB3 ALA A 10 -9.195 -0.157 -10.235 1.00 61.34 H new ATOM 157 N SER A 11 -10.610 -0.353 -7.718 1.00 3.32 N ATOM 158 CA SER A 11 -11.449 -1.240 -6.920 1.00 44.34 C ATOM 159 C SER A 11 -12.164 -0.465 -5.818 1.00 12.00 C ATOM 160 O SER A 11 -13.364 -0.636 -5.601 1.00 70.33 O ATOM 161 CB SER A 11 -10.605 -2.359 -6.308 1.00 33.54 C ATOM 162 OG SER A 11 -10.072 -3.204 -7.312 1.00 62.34 O ATOM 0 H SER A 11 -9.613 -0.562 -7.672 1.00 3.32 H new ATOM 0 HA SER A 11 -12.200 -1.679 -7.577 1.00 44.34 H new ATOM 0 HB2 SER A 11 -9.793 -1.927 -5.723 1.00 33.54 H new ATOM 0 HB3 SER A 11 -11.216 -2.945 -5.622 1.00 33.54 H new ATOM 0 HG SER A 11 -9.535 -3.910 -6.895 1.00 62.34 H new ATOM 168 N PHE A 12 -11.419 0.388 -5.124 1.00 4.34 N ATOM 169 CA PHE A 12 -11.980 1.190 -4.042 1.00 70.43 C ATOM 170 C PHE A 12 -12.900 2.276 -4.592 1.00 5.44 C ATOM 171 O PHE A 12 -13.826 2.721 -3.914 1.00 12.15 O ATOM 172 CB PHE A 12 -10.860 1.824 -3.214 1.00 73.54 C ATOM 173 CG PHE A 12 -10.369 0.946 -2.099 1.00 62.31 C ATOM 174 CD1 PHE A 12 -10.294 -0.428 -2.263 1.00 33.24 C ATOM 175 CD2 PHE A 12 -9.981 1.494 -0.888 1.00 3.45 C ATOM 176 CE1 PHE A 12 -9.843 -1.238 -1.238 1.00 32.14 C ATOM 177 CE2 PHE A 12 -9.528 0.689 0.141 1.00 13.50 C ATOM 178 CZ PHE A 12 -9.459 -0.679 -0.035 1.00 5.42 C ATOM 0 H PHE A 12 -10.425 0.542 -5.291 1.00 4.34 H new ATOM 0 HA PHE A 12 -12.567 0.532 -3.401 1.00 70.43 H new ATOM 0 HB2 PHE A 12 -10.024 2.064 -3.871 1.00 73.54 H new ATOM 0 HB3 PHE A 12 -11.217 2.765 -2.795 1.00 73.54 H new ATOM 0 HD1 PHE A 12 -10.591 -0.871 -3.202 1.00 33.24 H new ATOM 0 HD2 PHE A 12 -10.033 2.563 -0.745 1.00 3.45 H new ATOM 0 HE1 PHE A 12 -9.791 -2.308 -1.378 1.00 32.14 H new ATOM 0 HE2 PHE A 12 -9.229 1.129 1.081 1.00 13.50 H new ATOM 0 HZ PHE A 12 -9.105 -1.310 0.767 1.00 5.42 H new ATOM 188 N ILE A 13 -12.636 2.699 -5.823 1.00 44.32 N ATOM 189 CA ILE A 13 -13.439 3.733 -6.464 1.00 0.11 C ATOM 190 C ILE A 13 -14.778 3.176 -6.934 1.00 15.11 C ATOM 191 O ILE A 13 -15.815 3.826 -6.799 1.00 51.32 O ATOM 192 CB ILE A 13 -12.703 4.353 -7.666 1.00 53.35 C ATOM 193 CG1 ILE A 13 -11.713 5.419 -7.192 1.00 54.32 C ATOM 194 CG2 ILE A 13 -13.701 4.949 -8.648 1.00 73.23 C ATOM 195 CD1 ILE A 13 -12.376 6.609 -6.534 1.00 52.45 C ATOM 0 H ILE A 13 -11.872 2.342 -6.397 1.00 44.32 H new ATOM 0 HA ILE A 13 -13.612 4.507 -5.716 1.00 0.11 H new ATOM 0 HB ILE A 13 -12.145 3.567 -8.176 1.00 53.35 H new ATOM 0 HG12 ILE A 13 -11.014 4.967 -6.488 1.00 54.32 H new ATOM 0 HG13 ILE A 13 -11.128 5.765 -8.044 1.00 54.32 H new ATOM 0 HG21 ILE A 13 -13.166 5.383 -9.492 1.00 73.23 H new ATOM 0 HG22 ILE A 13 -14.370 4.167 -9.006 1.00 73.23 H new ATOM 0 HG23 ILE A 13 -14.283 5.724 -8.150 1.00 73.23 H new ATOM 0 HD11 ILE A 13 -11.614 7.324 -6.223 1.00 52.45 H new ATOM 0 HD12 ILE A 13 -13.054 7.086 -7.242 1.00 52.45 H new ATOM 0 HD13 ILE A 13 -12.938 6.276 -5.662 1.00 52.45 H new ATOM 207 N VAL A 14 -14.750 1.967 -7.485 1.00 22.32 N ATOM 208 CA VAL A 14 -15.962 1.320 -7.972 1.00 71.23 C ATOM 209 C VAL A 14 -16.857 0.887 -6.816 1.00 51.34 C ATOM 210 O VAL A 14 -18.060 0.688 -6.990 1.00 5.42 O ATOM 211 CB VAL A 14 -15.632 0.090 -8.840 1.00 13.53 C ATOM 212 CG1 VAL A 14 -16.909 -0.585 -9.316 1.00 71.03 C ATOM 213 CG2 VAL A 14 -14.758 0.490 -10.019 1.00 55.00 C ATOM 0 H VAL A 14 -13.900 1.416 -7.605 1.00 22.32 H new ATOM 0 HA VAL A 14 -16.490 2.054 -8.581 1.00 71.23 H new ATOM 0 HB VAL A 14 -15.077 -0.625 -8.232 1.00 13.53 H new ATOM 0 HG11 VAL A 14 -16.656 -1.451 -9.927 1.00 71.03 H new ATOM 0 HG12 VAL A 14 -17.493 -0.907 -8.454 1.00 71.03 H new ATOM 0 HG13 VAL A 14 -17.494 0.119 -9.908 1.00 71.03 H new ATOM 0 HG21 VAL A 14 -14.534 -0.390 -10.621 1.00 55.00 H new ATOM 0 HG22 VAL A 14 -15.284 1.223 -10.630 1.00 55.00 H new ATOM 0 HG23 VAL A 14 -13.828 0.924 -9.652 1.00 55.00 H new ATOM 223 N ARG A 15 -16.262 0.744 -5.637 1.00 35.25 N ATOM 224 CA ARG A 15 -17.006 0.334 -4.451 1.00 42.02 C ATOM 225 C ARG A 15 -17.731 1.522 -3.826 1.00 45.51 C ATOM 226 O ARG A 15 -18.864 1.396 -3.360 1.00 44.13 O ATOM 227 CB ARG A 15 -16.063 -0.299 -3.426 1.00 35.12 C ATOM 228 CG ARG A 15 -15.894 0.528 -2.162 1.00 44.43 C ATOM 229 CD ARG A 15 -14.961 -0.151 -1.172 1.00 63.43 C ATOM 230 NE ARG A 15 -15.693 -0.914 -0.165 1.00 13.44 N ATOM 231 CZ ARG A 15 -16.316 -0.357 0.868 1.00 33.33 C ATOM 232 NH1 ARG A 15 -16.296 0.959 1.029 1.00 60.33 N ATOM 233 NH2 ARG A 15 -16.962 -1.118 1.743 1.00 2.23 N ATOM 0 H ARG A 15 -15.268 0.906 -5.477 1.00 35.25 H new ATOM 0 HA ARG A 15 -17.749 -0.403 -4.755 1.00 42.02 H new ATOM 0 HB2 ARG A 15 -16.442 -1.285 -3.157 1.00 35.12 H new ATOM 0 HB3 ARG A 15 -15.086 -0.447 -3.886 1.00 35.12 H new ATOM 0 HG2 ARG A 15 -15.500 1.511 -2.419 1.00 44.43 H new ATOM 0 HG3 ARG A 15 -16.867 0.686 -1.697 1.00 44.43 H new ATOM 0 HD2 ARG A 15 -14.284 -0.815 -1.709 1.00 63.43 H new ATOM 0 HD3 ARG A 15 -14.345 0.602 -0.680 1.00 63.43 H new ATOM 0 HE ARG A 15 -15.728 -1.929 -0.260 1.00 13.44 H new ATOM 0 HH11 ARG A 15 -15.801 1.547 0.359 1.00 60.33 H new ATOM 0 HH12 ARG A 15 -16.775 1.383 1.823 1.00 60.33 H new ATOM 0 HH21 ARG A 15 -16.980 -2.131 1.622 1.00 2.23 H new ATOM 0 HH22 ARG A 15 -17.440 -0.690 2.536 1.00 2.23 H new ATOM 247 N CYS A 16 -17.070 2.675 -3.819 1.00 64.42 N ATOM 248 CA CYS A 16 -17.650 3.886 -3.250 1.00 71.31 C ATOM 249 C CYS A 16 -18.518 4.607 -4.276 1.00 61.24 C ATOM 250 O CYS A 16 -19.539 5.201 -3.932 1.00 74.35 O ATOM 251 CB CYS A 16 -16.546 4.820 -2.751 1.00 74.53 C ATOM 252 SG CYS A 16 -15.492 4.098 -1.472 1.00 3.51 S ATOM 0 H CYS A 16 -16.132 2.796 -4.201 1.00 64.42 H new ATOM 0 HA CYS A 16 -18.279 3.597 -2.408 1.00 71.31 H new ATOM 0 HB2 CYS A 16 -15.924 5.114 -3.596 1.00 74.53 H new ATOM 0 HB3 CYS A 16 -17.003 5.729 -2.360 1.00 74.53 H new ATOM 0 HG CYS A 16 -14.543 3.408 -2.031 1.00 3.51 H new ATOM 258 N ALA A 17 -18.103 4.552 -5.538 1.00 21.23 N ATOM 259 CA ALA A 17 -18.842 5.199 -6.614 1.00 52.22 C ATOM 260 C ALA A 17 -20.237 4.601 -6.759 1.00 15.11 C ATOM 261 O ALA A 17 -21.206 5.315 -7.020 1.00 1.11 O ATOM 262 CB ALA A 17 -18.077 5.083 -7.924 1.00 74.53 C ATOM 0 H ALA A 17 -17.259 4.066 -5.839 1.00 21.23 H new ATOM 0 HA ALA A 17 -18.952 6.254 -6.363 1.00 52.22 H new ATOM 0 HB1 ALA A 17 -18.641 5.571 -8.719 1.00 74.53 H new ATOM 0 HB2 ALA A 17 -17.104 5.564 -7.821 1.00 74.53 H new ATOM 0 HB3 ALA A 17 -17.937 4.031 -8.172 1.00 74.53 H new ATOM 268 N PHE A 18 -20.333 3.287 -6.588 1.00 73.45 N ATOM 269 CA PHE A 18 -21.611 2.592 -6.702 1.00 4.11 C ATOM 270 C PHE A 18 -22.488 2.866 -5.484 1.00 75.23 C ATOM 271 O PHE A 18 -23.703 3.023 -5.605 1.00 42.42 O ATOM 272 CB PHE A 18 -21.385 1.086 -6.854 1.00 2.50 C ATOM 273 CG PHE A 18 -22.534 0.371 -7.505 1.00 22.34 C ATOM 274 CD1 PHE A 18 -22.678 0.373 -8.883 1.00 1.14 C ATOM 275 CD2 PHE A 18 -23.470 -0.304 -6.738 1.00 32.20 C ATOM 276 CE1 PHE A 18 -23.734 -0.285 -9.485 1.00 0.15 C ATOM 277 CE2 PHE A 18 -24.528 -0.964 -7.334 1.00 61.33 C ATOM 278 CZ PHE A 18 -24.661 -0.954 -8.709 1.00 43.41 C ATOM 0 H PHE A 18 -19.542 2.681 -6.370 1.00 73.45 H new ATOM 0 HA PHE A 18 -22.123 2.966 -7.589 1.00 4.11 H new ATOM 0 HB2 PHE A 18 -20.483 0.920 -7.443 1.00 2.50 H new ATOM 0 HB3 PHE A 18 -21.208 0.652 -5.870 1.00 2.50 H new ATOM 0 HD1 PHE A 18 -21.957 0.895 -9.494 1.00 1.14 H new ATOM 0 HD2 PHE A 18 -23.372 -0.314 -5.663 1.00 32.20 H new ATOM 0 HE1 PHE A 18 -23.834 -0.276 -10.560 1.00 0.15 H new ATOM 0 HE2 PHE A 18 -25.250 -1.487 -6.725 1.00 61.33 H new ATOM 0 HZ PHE A 18 -25.488 -1.468 -9.176 1.00 43.41 H new ATOM 288 N GLU A 19 -21.864 2.920 -4.312 1.00 21.00 N ATOM 289 CA GLU A 19 -22.589 3.173 -3.072 1.00 65.11 C ATOM 290 C GLU A 19 -22.915 4.656 -2.926 1.00 55.30 C ATOM 291 O GLU A 19 -23.895 5.027 -2.278 1.00 23.24 O ATOM 292 CB GLU A 19 -21.768 2.699 -1.870 1.00 53.53 C ATOM 293 CG GLU A 19 -22.246 3.269 -0.545 1.00 43.31 C ATOM 294 CD GLU A 19 -22.099 2.286 0.600 1.00 63.24 C ATOM 295 OE1 GLU A 19 -22.744 1.217 0.549 1.00 4.34 O ATOM 296 OE2 GLU A 19 -21.340 2.584 1.545 1.00 2.12 O ATOM 0 H GLU A 19 -20.859 2.792 -4.195 1.00 21.00 H new ATOM 0 HA GLU A 19 -23.525 2.615 -3.107 1.00 65.11 H new ATOM 0 HB2 GLU A 19 -21.804 1.611 -1.822 1.00 53.53 H new ATOM 0 HB3 GLU A 19 -20.725 2.977 -2.021 1.00 53.53 H new ATOM 0 HG2 GLU A 19 -21.681 4.173 -0.318 1.00 43.31 H new ATOM 0 HG3 GLU A 19 -23.292 3.561 -0.636 1.00 43.31 H new ATOM 303 N HIS A 20 -22.088 5.501 -3.533 1.00 51.31 N ATOM 304 CA HIS A 20 -22.288 6.945 -3.471 1.00 75.32 C ATOM 305 C HIS A 20 -23.513 7.358 -4.282 1.00 12.54 C ATOM 306 O HIS A 20 -24.244 8.272 -3.898 1.00 44.11 O ATOM 307 CB HIS A 20 -21.049 7.676 -3.989 1.00 33.51 C ATOM 308 CG HIS A 20 -21.125 9.164 -3.839 1.00 33.21 C ATOM 309 ND1 HIS A 20 -20.400 9.863 -2.898 1.00 2.42 N ATOM 310 CD2 HIS A 20 -21.846 10.086 -4.519 1.00 3.44 C ATOM 311 CE1 HIS A 20 -20.672 11.152 -3.004 1.00 20.21 C ATOM 312 NE2 HIS A 20 -21.546 11.314 -3.981 1.00 34.15 N ATOM 0 H HIS A 20 -21.273 5.211 -4.073 1.00 51.31 H new ATOM 0 HA HIS A 20 -22.453 7.220 -2.429 1.00 75.32 H new ATOM 0 HB2 HIS A 20 -20.172 7.310 -3.456 1.00 33.51 H new ATOM 0 HB3 HIS A 20 -20.907 7.432 -5.042 1.00 33.51 H new ATOM 0 HD2 HIS A 20 -22.529 9.892 -5.333 1.00 3.44 H new ATOM 0 HE1 HIS A 20 -20.251 11.939 -2.395 1.00 20.21 H new ATOM 0 HE2 HIS A 20 -21.935 12.206 -4.286 1.00 34.15 H new ATOM 320 N SER A 21 -23.731 6.681 -5.404 1.00 22.50 N ATOM 321 CA SER A 21 -24.864 6.981 -6.271 1.00 33.22 C ATOM 322 C SER A 21 -26.122 6.265 -5.788 1.00 12.33 C ATOM 323 O SER A 21 -27.233 6.780 -5.922 1.00 64.45 O ATOM 324 CB SER A 21 -24.553 6.573 -7.712 1.00 74.31 C ATOM 325 OG SER A 21 -23.342 7.157 -8.158 1.00 1.34 O ATOM 0 H SER A 21 -23.137 5.920 -5.734 1.00 22.50 H new ATOM 0 HA SER A 21 -25.042 8.056 -6.236 1.00 33.22 H new ATOM 0 HB2 SER A 21 -24.483 5.487 -7.779 1.00 74.31 H new ATOM 0 HB3 SER A 21 -25.370 6.880 -8.365 1.00 74.31 H new ATOM 0 HG SER A 21 -22.584 6.626 -7.834 1.00 1.34 H new ATOM 331 N ARG A 22 -25.939 5.076 -5.224 1.00 71.45 N ATOM 332 CA ARG A 22 -27.058 4.288 -4.722 1.00 73.21 C ATOM 333 C ARG A 22 -27.880 5.090 -3.718 1.00 13.04 C ATOM 334 O ARG A 22 -29.111 5.062 -3.744 1.00 62.21 O ATOM 335 CB ARG A 22 -26.551 3.000 -4.070 1.00 12.33 C ATOM 336 CG ARG A 22 -27.532 1.843 -4.164 1.00 22.23 C ATOM 337 CD ARG A 22 -27.031 0.626 -3.402 1.00 34.50 C ATOM 338 NE ARG A 22 -26.932 0.880 -1.967 1.00 51.33 N ATOM 339 CZ ARG A 22 -26.196 0.147 -1.140 1.00 32.32 C ATOM 340 NH1 ARG A 22 -25.498 -0.881 -1.602 1.00 75.54 N ATOM 341 NH2 ARG A 22 -26.157 0.441 0.153 1.00 2.43 N ATOM 0 H ARG A 22 -25.026 4.637 -5.103 1.00 71.45 H new ATOM 0 HA ARG A 22 -27.697 4.032 -5.567 1.00 73.21 H new ATOM 0 HB2 ARG A 22 -25.613 2.709 -4.542 1.00 12.33 H new ATOM 0 HB3 ARG A 22 -26.333 3.196 -3.020 1.00 12.33 H new ATOM 0 HG2 ARG A 22 -28.499 2.151 -3.766 1.00 22.23 H new ATOM 0 HG3 ARG A 22 -27.687 1.580 -5.210 1.00 22.23 H new ATOM 0 HD2 ARG A 22 -27.705 -0.213 -3.576 1.00 34.50 H new ATOM 0 HD3 ARG A 22 -26.054 0.335 -3.787 1.00 34.50 H new ATOM 0 HE ARG A 22 -27.457 1.664 -1.579 1.00 51.33 H new ATOM 0 HH11 ARG A 22 -25.525 -1.111 -2.595 1.00 75.54 H new ATOM 0 HH12 ARG A 22 -24.934 -1.442 -0.964 1.00 75.54 H new ATOM 0 HH21 ARG A 22 -26.693 1.231 0.513 1.00 2.43 H new ATOM 0 HH22 ARG A 22 -25.591 -0.123 0.787 1.00 2.43 H new ATOM 355 N ARG A 23 -27.192 5.804 -2.833 1.00 24.31 N ATOM 356 CA ARG A 23 -27.858 6.612 -1.819 1.00 4.12 C ATOM 357 C ARG A 23 -28.789 7.634 -2.464 1.00 34.02 C ATOM 358 O ARG A 23 -29.796 8.031 -1.875 1.00 65.43 O ATOM 359 CB ARG A 23 -26.824 7.327 -0.947 1.00 12.53 C ATOM 360 CG ARG A 23 -25.653 6.447 -0.544 1.00 65.24 C ATOM 361 CD ARG A 23 -25.383 6.526 0.950 1.00 13.31 C ATOM 362 NE ARG A 23 -26.019 5.433 1.680 1.00 73.32 N ATOM 363 CZ ARG A 23 -25.895 5.253 2.990 1.00 0.20 C ATOM 364 NH1 ARG A 23 -25.162 6.091 3.711 1.00 55.03 N ATOM 365 NH2 ARG A 23 -26.505 4.234 3.582 1.00 4.21 N ATOM 0 H ARG A 23 -26.173 5.839 -2.798 1.00 24.31 H new ATOM 0 HA ARG A 23 -28.454 5.947 -1.194 1.00 4.12 H new ATOM 0 HB2 ARG A 23 -26.446 8.196 -1.486 1.00 12.53 H new ATOM 0 HB3 ARG A 23 -27.315 7.698 -0.047 1.00 12.53 H new ATOM 0 HG2 ARG A 23 -25.860 5.414 -0.823 1.00 65.24 H new ATOM 0 HG3 ARG A 23 -24.762 6.752 -1.092 1.00 65.24 H new ATOM 0 HD2 ARG A 23 -24.308 6.502 1.126 1.00 13.31 H new ATOM 0 HD3 ARG A 23 -25.747 7.479 1.334 1.00 13.31 H new ATOM 0 HE ARG A 23 -26.590 4.771 1.155 1.00 73.32 H new ATOM 0 HH11 ARG A 23 -24.692 6.876 3.259 1.00 55.03 H new ATOM 0 HH12 ARG A 23 -25.068 5.951 4.717 1.00 55.03 H new ATOM 0 HH21 ARG A 23 -27.070 3.588 3.031 1.00 4.21 H new ATOM 0 HH22 ARG A 23 -26.409 4.097 4.588 1.00 4.21 H new ATOM 379 N PHE A 24 -28.447 8.057 -3.676 1.00 71.43 N ATOM 380 CA PHE A 24 -29.252 9.033 -4.401 1.00 2.42 C ATOM 381 C PHE A 24 -30.427 8.358 -5.102 1.00 25.40 C ATOM 382 O PHE A 24 -31.536 8.891 -5.135 1.00 31.14 O ATOM 383 CB PHE A 24 -28.391 9.776 -5.425 1.00 1.12 C ATOM 384 CG PHE A 24 -29.046 11.010 -5.977 1.00 73.50 C ATOM 385 CD1 PHE A 24 -29.869 10.934 -7.089 1.00 35.20 C ATOM 386 CD2 PHE A 24 -28.840 12.245 -5.384 1.00 24.51 C ATOM 387 CE1 PHE A 24 -30.473 12.068 -7.600 1.00 31.55 C ATOM 388 CE2 PHE A 24 -29.441 13.382 -5.890 1.00 21.32 C ATOM 389 CZ PHE A 24 -30.260 13.293 -6.998 1.00 64.35 C ATOM 0 H PHE A 24 -27.617 7.739 -4.177 1.00 71.43 H new ATOM 0 HA PHE A 24 -29.646 9.749 -3.679 1.00 2.42 H new ATOM 0 HB2 PHE A 24 -27.445 10.054 -4.959 1.00 1.12 H new ATOM 0 HB3 PHE A 24 -28.155 9.101 -6.248 1.00 1.12 H new ATOM 0 HD1 PHE A 24 -30.041 9.978 -7.562 1.00 35.20 H new ATOM 0 HD2 PHE A 24 -28.202 12.320 -4.516 1.00 24.51 H new ATOM 0 HE1 PHE A 24 -31.111 11.996 -8.469 1.00 31.55 H new ATOM 0 HE2 PHE A 24 -29.270 14.339 -5.419 1.00 21.32 H new ATOM 0 HZ PHE A 24 -30.733 14.180 -7.393 1.00 64.35 H new ATOM 399 N THR A 25 -30.175 7.179 -5.664 1.00 5.25 N ATOM 400 CA THR A 25 -31.209 6.430 -6.366 1.00 1.33 C ATOM 401 C THR A 25 -32.000 5.551 -5.404 1.00 11.20 C ATOM 402 O THR A 25 -32.828 4.742 -5.824 1.00 41.21 O ATOM 403 CB THR A 25 -30.608 5.546 -7.475 1.00 4.33 C ATOM 404 OG1 THR A 25 -31.627 5.169 -8.407 1.00 21.10 O ATOM 405 CG2 THR A 25 -29.966 4.300 -6.885 1.00 30.43 C ATOM 0 H THR A 25 -29.263 6.723 -5.646 1.00 5.25 H new ATOM 0 HA THR A 25 -31.878 7.163 -6.818 1.00 1.33 H new ATOM 0 HB THR A 25 -29.839 6.121 -7.991 1.00 4.33 H new ATOM 0 HG1 THR A 25 -32.431 4.893 -7.919 1.00 21.10 H new ATOM 0 HG21 THR A 25 -29.549 3.691 -7.687 1.00 30.43 H new ATOM 0 HG22 THR A 25 -29.171 4.591 -6.199 1.00 30.43 H new ATOM 0 HG23 THR A 25 -30.718 3.724 -6.346 1.00 30.43 H new TER 413 THR A 25