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= -0.141 K(o=-0.14,f=-1.1!) USER MOD Single : A 1 GLN N :NH3+ 175:sc= -0.167 (180deg=-0.191) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.0355 X(o=-0.036,f=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.221 USER MOD Single : A 20 HIS : no HD1:sc= -0.618 K(o=-0.62,f=-1.8) USER MOD Single : A 21 SER OG : rot 79:sc= 0.435 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 3.765 0.210 -1.491 1.00 73.35 N ATOM 2 CA GLN A 1 2.343 -0.038 -1.704 1.00 5.41 C ATOM 3 C GLN A 1 1.758 0.965 -2.693 1.00 63.00 C ATOM 4 O GLN A 1 0.546 1.010 -2.902 1.00 70.23 O ATOM 5 CB GLN A 1 1.587 0.037 -0.376 1.00 43.13 C ATOM 6 CG GLN A 1 0.279 -0.736 -0.377 1.00 73.41 C ATOM 7 CD GLN A 1 -0.052 -1.326 0.980 1.00 43.01 C ATOM 8 OE1 GLN A 1 0.837 -1.760 1.714 1.00 54.10 O ATOM 9 NE2 GLN A 1 -1.335 -1.345 1.321 1.00 1.30 N ATOM 0 H1 GLN A 1 4.122 -0.429 -0.752 1.00 73.35 H new ATOM 0 H2 GLN A 1 4.283 0.040 -2.376 1.00 73.35 H new ATOM 0 H3 GLN A 1 3.904 1.196 -1.192 1.00 73.35 H new ATOM 0 HA GLN A 1 2.232 -1.039 -2.121 1.00 5.41 H new ATOM 0 HB2 GLN A 1 2.226 -0.348 0.419 1.00 43.13 H new ATOM 0 HB3 GLN A 1 1.382 1.082 -0.143 1.00 43.13 H new ATOM 0 HG2 GLN A 1 -0.529 -0.074 -0.688 1.00 73.41 H new ATOM 0 HG3 GLN A 1 0.336 -1.538 -1.113 1.00 73.41 H new ATOM 0 HE21 GLN A 1 -2.038 -0.975 0.682 1.00 1.30 H new ATOM 0 HE22 GLN A 1 -1.617 -1.730 2.222 1.00 1.30 H new ATOM 18 N ARG A 2 2.628 1.768 -3.298 1.00 75.34 N ATOM 19 CA ARG A 2 2.196 2.771 -4.264 1.00 64.14 C ATOM 20 C ARG A 2 1.868 2.126 -5.608 1.00 4.20 C ATOM 21 O ARG A 2 0.880 2.478 -6.252 1.00 32.24 O ATOM 22 CB ARG A 2 3.282 3.833 -4.448 1.00 21.13 C ATOM 23 CG ARG A 2 3.913 4.291 -3.143 1.00 30.52 C ATOM 24 CD ARG A 2 5.379 4.650 -3.329 1.00 32.14 C ATOM 25 NE ARG A 2 6.070 4.806 -2.052 1.00 2.33 N ATOM 26 CZ ARG A 2 7.251 5.401 -1.923 1.00 62.44 C ATOM 27 NH1 ARG A 2 7.869 5.892 -2.989 1.00 11.34 N ATOM 28 NH2 ARG A 2 7.817 5.504 -0.727 1.00 54.45 N ATOM 0 H ARG A 2 3.635 1.743 -3.136 1.00 75.34 H new ATOM 0 HA ARG A 2 1.294 3.246 -3.878 1.00 64.14 H new ATOM 0 HB2 ARG A 2 4.061 3.435 -5.098 1.00 21.13 H new ATOM 0 HB3 ARG A 2 2.852 4.696 -4.956 1.00 21.13 H new ATOM 0 HG2 ARG A 2 3.371 5.156 -2.759 1.00 30.52 H new ATOM 0 HG3 ARG A 2 3.822 3.501 -2.397 1.00 30.52 H new ATOM 0 HD2 ARG A 2 5.871 3.874 -3.915 1.00 32.14 H new ATOM 0 HD3 ARG A 2 5.456 5.576 -3.899 1.00 32.14 H new ATOM 0 HE ARG A 2 5.621 4.438 -1.213 1.00 2.33 H new ATOM 0 HH11 ARG A 2 7.438 5.813 -3.910 1.00 11.34 H new ATOM 0 HH12 ARG A 2 8.776 6.348 -2.888 1.00 11.34 H new ATOM 0 HH21 ARG A 2 7.345 5.126 0.095 1.00 54.45 H new ATOM 0 HH22 ARG A 2 8.724 5.961 -0.630 1.00 54.45 H new ATOM 42 N SER A 3 2.705 1.181 -6.025 1.00 42.52 N ATOM 43 CA SER A 3 2.507 0.491 -7.294 1.00 72.30 C ATOM 44 C SER A 3 1.155 -0.217 -7.322 1.00 4.11 C ATOM 45 O SER A 3 0.464 -0.219 -8.340 1.00 5.43 O ATOM 46 CB SER A 3 3.630 -0.521 -7.529 1.00 60.11 C ATOM 47 OG SER A 3 4.898 0.112 -7.516 1.00 32.13 O ATOM 0 H SER A 3 3.526 0.876 -5.503 1.00 42.52 H new ATOM 0 HA SER A 3 2.525 1.235 -8.091 1.00 72.30 H new ATOM 0 HB2 SER A 3 3.597 -1.291 -6.759 1.00 60.11 H new ATOM 0 HB3 SER A 3 3.479 -1.021 -8.486 1.00 60.11 H new ATOM 0 HG SER A 3 5.599 -0.556 -7.667 1.00 32.13 H new ATOM 53 N ASN A 4 0.786 -0.818 -6.195 1.00 52.53 N ATOM 54 CA ASN A 4 -0.483 -1.530 -6.090 1.00 5.35 C ATOM 55 C ASN A 4 -1.631 -0.559 -5.832 1.00 34.53 C ATOM 56 O ASN A 4 -2.797 -0.888 -6.052 1.00 33.44 O ATOM 57 CB ASN A 4 -0.416 -2.568 -4.968 1.00 60.41 C ATOM 58 CG ASN A 4 0.646 -3.622 -5.218 1.00 74.12 C ATOM 59 OD1 ASN A 4 1.542 -3.823 -4.399 1.00 11.05 O ATOM 60 ND2 ASN A 4 0.549 -4.301 -6.356 1.00 10.24 N ATOM 0 H ASN A 4 1.347 -0.826 -5.343 1.00 52.53 H new ATOM 0 HA ASN A 4 -0.667 -2.038 -7.037 1.00 5.35 H new ATOM 0 HB2 ASN A 4 -0.210 -2.065 -4.023 1.00 60.41 H new ATOM 0 HB3 ASN A 4 -1.387 -3.052 -4.866 1.00 60.41 H new ATOM 0 HD21 ASN A 4 1.235 -5.022 -6.579 1.00 10.24 H new ATOM 0 HD22 ASN A 4 -0.211 -4.101 -7.006 1.00 10.24 H new ATOM 67 N PHE A 5 -1.294 0.638 -5.365 1.00 22.03 N ATOM 68 CA PHE A 5 -2.297 1.657 -5.076 1.00 64.34 C ATOM 69 C PHE A 5 -2.991 2.114 -6.356 1.00 44.20 C ATOM 70 O PHE A 5 -4.199 2.350 -6.370 1.00 12.21 O ATOM 71 CB PHE A 5 -1.651 2.855 -4.377 1.00 20.42 C ATOM 72 CG PHE A 5 -2.646 3.849 -3.851 1.00 1.23 C ATOM 73 CD1 PHE A 5 -3.759 3.427 -3.141 1.00 64.12 C ATOM 74 CD2 PHE A 5 -2.468 5.206 -4.065 1.00 52.52 C ATOM 75 CE1 PHE A 5 -4.676 4.340 -2.657 1.00 1.12 C ATOM 76 CE2 PHE A 5 -3.382 6.124 -3.583 1.00 0.52 C ATOM 77 CZ PHE A 5 -4.487 5.691 -2.877 1.00 22.43 C ATOM 0 H PHE A 5 -0.334 0.927 -5.178 1.00 22.03 H new ATOM 0 HA PHE A 5 -3.044 1.219 -4.414 1.00 64.34 H new ATOM 0 HB2 PHE A 5 -1.037 2.496 -3.551 1.00 20.42 H new ATOM 0 HB3 PHE A 5 -0.983 3.357 -5.077 1.00 20.42 H new ATOM 0 HD1 PHE A 5 -3.911 2.373 -2.964 1.00 64.12 H new ATOM 0 HD2 PHE A 5 -1.605 5.551 -4.615 1.00 52.52 H new ATOM 0 HE1 PHE A 5 -5.540 3.998 -2.107 1.00 1.12 H new ATOM 0 HE2 PHE A 5 -3.232 7.179 -3.758 1.00 0.52 H new ATOM 0 HZ PHE A 5 -5.202 6.406 -2.498 1.00 22.43 H new ATOM 87 N HIS A 6 -2.217 2.238 -7.430 1.00 31.11 N ATOM 88 CA HIS A 6 -2.757 2.667 -8.715 1.00 45.23 C ATOM 89 C HIS A 6 -3.876 1.737 -9.173 1.00 11.04 C ATOM 90 O HIS A 6 -5.003 2.161 -9.428 1.00 51.54 O ATOM 91 CB HIS A 6 -1.649 2.708 -9.769 1.00 33.00 C ATOM 92 CG HIS A 6 -1.019 4.058 -9.923 1.00 64.32 C ATOM 93 ND1 HIS A 6 0.077 4.464 -9.192 1.00 2.34 N ATOM 94 CD2 HIS A 6 -1.335 5.095 -10.732 1.00 51.54 C ATOM 95 CE1 HIS A 6 0.407 5.694 -9.543 1.00 55.50 C ATOM 96 NE2 HIS A 6 -0.435 6.100 -10.477 1.00 3.41 N ATOM 0 H HIS A 6 -1.215 2.048 -7.436 1.00 31.11 H new ATOM 0 HA HIS A 6 -3.169 3.668 -8.592 1.00 45.23 H new ATOM 0 HB2 HIS A 6 -0.878 1.985 -9.503 1.00 33.00 H new ATOM 0 HB3 HIS A 6 -2.060 2.396 -10.729 1.00 33.00 H new ATOM 0 HD2 HIS A 6 -2.145 5.127 -11.446 1.00 51.54 H new ATOM 0 HE1 HIS A 6 1.225 6.270 -9.136 1.00 55.50 H new ATOM 0 HE2 HIS A 6 -0.419 7.012 -10.934 1.00 3.41 H new ATOM 104 N PRO A 7 -3.560 0.438 -9.279 1.00 74.21 N ATOM 105 CA PRO A 7 -4.526 -0.579 -9.706 1.00 71.11 C ATOM 106 C PRO A 7 -5.608 -0.827 -8.660 1.00 43.12 C ATOM 107 O PRO A 7 -6.705 -1.283 -8.983 1.00 54.22 O ATOM 108 CB PRO A 7 -3.665 -1.831 -9.891 1.00 44.24 C ATOM 109 CG PRO A 7 -2.493 -1.620 -8.995 1.00 72.44 C ATOM 110 CD PRO A 7 -2.237 -0.139 -8.990 1.00 45.33 C ATOM 0 HA PRO A 7 -5.064 -0.278 -10.605 1.00 71.11 H new ATOM 0 HB2 PRO A 7 -4.214 -2.733 -9.619 1.00 44.24 H new ATOM 0 HB3 PRO A 7 -3.354 -1.948 -10.929 1.00 44.24 H new ATOM 0 HG2 PRO A 7 -2.701 -1.983 -7.989 1.00 72.44 H new ATOM 0 HG3 PRO A 7 -1.622 -2.165 -9.357 1.00 72.44 H new ATOM 0 HD2 PRO A 7 -1.853 0.199 -8.027 1.00 45.33 H new ATOM 0 HD3 PRO A 7 -1.502 0.144 -9.744 1.00 45.33 H new ATOM 118 N LEU A 8 -5.292 -0.524 -7.406 1.00 3.20 N ATOM 119 CA LEU A 8 -6.237 -0.713 -6.312 1.00 34.25 C ATOM 120 C LEU A 8 -7.216 0.454 -6.229 1.00 42.12 C ATOM 121 O LEU A 8 -8.319 0.316 -5.703 1.00 35.23 O ATOM 122 CB LEU A 8 -5.490 -0.861 -4.985 1.00 62.42 C ATOM 123 CG LEU A 8 -6.356 -0.880 -3.725 1.00 43.41 C ATOM 124 CD1 LEU A 8 -5.721 -1.753 -2.654 1.00 12.11 C ATOM 125 CD2 LEU A 8 -6.570 0.534 -3.205 1.00 12.40 C ATOM 0 H LEU A 8 -4.388 -0.146 -7.122 1.00 3.20 H new ATOM 0 HA LEU A 8 -6.802 -1.624 -6.508 1.00 34.25 H new ATOM 0 HB2 LEU A 8 -4.912 -1.784 -5.018 1.00 62.42 H new ATOM 0 HB3 LEU A 8 -4.777 -0.041 -4.899 1.00 62.42 H new ATOM 0 HG LEU A 8 -7.327 -1.303 -3.981 1.00 43.41 H new ATOM 0 HD11 LEU A 8 -6.351 -1.754 -1.765 1.00 12.11 H new ATOM 0 HD12 LEU A 8 -5.619 -2.772 -3.028 1.00 12.11 H new ATOM 0 HD13 LEU A 8 -4.737 -1.360 -2.400 1.00 12.11 H new ATOM 0 HD21 LEU A 8 -7.188 0.502 -2.308 1.00 12.40 H new ATOM 0 HD22 LEU A 8 -5.606 0.983 -2.966 1.00 12.40 H new ATOM 0 HD23 LEU A 8 -7.069 1.131 -3.969 1.00 12.40 H new ATOM 137 N ALA A 9 -6.804 1.603 -6.755 1.00 41.01 N ATOM 138 CA ALA A 9 -7.645 2.793 -6.745 1.00 14.11 C ATOM 139 C ALA A 9 -8.956 2.545 -7.483 1.00 74.22 C ATOM 140 O ALA A 9 -10.022 2.965 -7.033 1.00 71.34 O ATOM 141 CB ALA A 9 -6.904 3.969 -7.363 1.00 1.20 C ATOM 0 H ALA A 9 -5.892 1.735 -7.193 1.00 41.01 H new ATOM 0 HA ALA A 9 -7.881 3.031 -5.708 1.00 14.11 H new ATOM 0 HB1 ALA A 9 -7.545 4.851 -7.349 1.00 1.20 H new ATOM 0 HB2 ALA A 9 -5.998 4.169 -6.791 1.00 1.20 H new ATOM 0 HB3 ALA A 9 -6.638 3.731 -8.393 1.00 1.20 H new ATOM 147 N ALA A 10 -8.870 1.860 -8.619 1.00 41.41 N ATOM 148 CA ALA A 10 -10.050 1.555 -9.419 1.00 3.42 C ATOM 149 C ALA A 10 -11.023 0.671 -8.647 1.00 1.15 C ATOM 150 O ALA A 10 -12.231 0.904 -8.658 1.00 14.42 O ATOM 151 CB ALA A 10 -9.644 0.884 -10.723 1.00 14.03 C ATOM 0 H ALA A 10 -7.995 1.506 -9.006 1.00 41.41 H new ATOM 0 HA ALA A 10 -10.556 2.493 -9.648 1.00 3.42 H new ATOM 0 HB1 ALA A 10 -10.535 0.662 -11.311 1.00 14.03 H new ATOM 0 HB2 ALA A 10 -8.993 1.551 -11.288 1.00 14.03 H new ATOM 0 HB3 ALA A 10 -9.112 -0.042 -10.505 1.00 14.03 H new ATOM 157 N SER A 11 -10.488 -0.345 -7.977 1.00 32.10 N ATOM 158 CA SER A 11 -11.310 -1.267 -7.203 1.00 35.44 C ATOM 159 C SER A 11 -12.003 -0.543 -6.053 1.00 14.15 C ATOM 160 O SER A 11 -13.197 -0.730 -5.815 1.00 1.20 O ATOM 161 CB SER A 11 -10.455 -2.412 -6.657 1.00 64.33 C ATOM 162 OG SER A 11 -9.942 -3.211 -7.709 1.00 64.23 O ATOM 0 H SER A 11 -9.489 -0.550 -7.955 1.00 32.10 H new ATOM 0 HA SER A 11 -12.073 -1.676 -7.865 1.00 35.44 H new ATOM 0 HB2 SER A 11 -9.632 -2.007 -6.069 1.00 64.33 H new ATOM 0 HB3 SER A 11 -11.053 -3.029 -5.986 1.00 64.33 H new ATOM 0 HG SER A 11 -9.398 -3.935 -7.335 1.00 64.23 H new ATOM 168 N PHE A 12 -11.246 0.285 -5.341 1.00 44.21 N ATOM 169 CA PHE A 12 -11.785 1.038 -4.215 1.00 20.03 C ATOM 170 C PHE A 12 -12.723 2.141 -4.697 1.00 21.23 C ATOM 171 O PHE A 12 -13.634 2.553 -3.978 1.00 41.32 O ATOM 172 CB PHE A 12 -10.649 1.644 -3.388 1.00 41.22 C ATOM 173 CG PHE A 12 -10.029 0.677 -2.421 1.00 61.30 C ATOM 174 CD1 PHE A 12 -9.549 -0.548 -2.857 1.00 52.23 C ATOM 175 CD2 PHE A 12 -9.925 0.992 -1.076 1.00 33.12 C ATOM 176 CE1 PHE A 12 -8.979 -1.440 -1.969 1.00 70.11 C ATOM 177 CE2 PHE A 12 -9.356 0.104 -0.183 1.00 24.30 C ATOM 178 CZ PHE A 12 -8.881 -1.114 -0.631 1.00 1.54 C ATOM 0 H PHE A 12 -10.256 0.452 -5.524 1.00 44.21 H new ATOM 0 HA PHE A 12 -12.353 0.350 -3.589 1.00 20.03 H new ATOM 0 HB2 PHE A 12 -9.878 2.016 -4.063 1.00 41.22 H new ATOM 0 HB3 PHE A 12 -11.031 2.503 -2.836 1.00 41.22 H new ATOM 0 HD1 PHE A 12 -9.621 -0.808 -3.903 1.00 52.23 H new ATOM 0 HD2 PHE A 12 -10.293 1.943 -0.721 1.00 33.12 H new ATOM 0 HE1 PHE A 12 -8.610 -2.392 -2.321 1.00 70.11 H new ATOM 0 HE2 PHE A 12 -9.283 0.361 0.863 1.00 24.30 H new ATOM 0 HZ PHE A 12 -8.434 -1.809 0.064 1.00 1.54 H new ATOM 188 N ILE A 13 -12.492 2.614 -5.917 1.00 35.31 N ATOM 189 CA ILE A 13 -13.316 3.668 -6.495 1.00 74.13 C ATOM 190 C ILE A 13 -14.661 3.121 -6.962 1.00 32.13 C ATOM 191 O ILE A 13 -15.700 3.756 -6.778 1.00 4.31 O ATOM 192 CB ILE A 13 -12.610 4.346 -7.684 1.00 73.33 C ATOM 193 CG1 ILE A 13 -11.615 5.394 -7.184 1.00 45.20 C ATOM 194 CG2 ILE A 13 -13.632 4.980 -8.616 1.00 14.13 C ATOM 195 CD1 ILE A 13 -12.267 6.548 -6.455 1.00 71.03 C ATOM 0 H ILE A 13 -11.741 2.284 -6.524 1.00 35.31 H new ATOM 0 HA ILE A 13 -13.479 4.407 -5.710 1.00 74.13 H new ATOM 0 HB ILE A 13 -12.061 3.588 -8.242 1.00 73.33 H new ATOM 0 HG12 ILE A 13 -10.898 4.914 -6.519 1.00 45.20 H new ATOM 0 HG13 ILE A 13 -11.052 5.783 -8.033 1.00 45.20 H new ATOM 0 HG21 ILE A 13 -13.117 5.455 -9.451 1.00 14.13 H new ATOM 0 HG22 ILE A 13 -14.305 4.211 -8.995 1.00 14.13 H new ATOM 0 HG23 ILE A 13 -14.207 5.729 -8.071 1.00 14.13 H new ATOM 0 HD11 ILE A 13 -11.501 7.252 -6.129 1.00 71.03 H new ATOM 0 HD12 ILE A 13 -12.964 7.054 -7.124 1.00 71.03 H new ATOM 0 HD13 ILE A 13 -12.807 6.171 -5.586 1.00 71.03 H new ATOM 207 N VAL A 14 -14.635 1.937 -7.565 1.00 73.30 N ATOM 208 CA VAL A 14 -15.853 1.302 -8.056 1.00 23.25 C ATOM 209 C VAL A 14 -16.720 0.811 -6.902 1.00 2.24 C ATOM 210 O VAL A 14 -17.924 0.610 -7.059 1.00 32.13 O ATOM 211 CB VAL A 14 -15.532 0.115 -8.983 1.00 20.40 C ATOM 212 CG1 VAL A 14 -16.813 -0.550 -9.462 1.00 74.13 C ATOM 213 CG2 VAL A 14 -14.686 0.573 -10.162 1.00 14.15 C ATOM 0 H VAL A 14 -13.784 1.398 -7.725 1.00 73.30 H new ATOM 0 HA VAL A 14 -16.399 2.058 -8.621 1.00 23.25 H new ATOM 0 HB VAL A 14 -14.959 -0.620 -8.418 1.00 20.40 H new ATOM 0 HG11 VAL A 14 -16.566 -1.386 -10.116 1.00 74.13 H new ATOM 0 HG12 VAL A 14 -17.377 -0.915 -8.603 1.00 74.13 H new ATOM 0 HG13 VAL A 14 -17.416 0.174 -10.011 1.00 74.13 H new ATOM 0 HG21 VAL A 14 -14.469 -0.279 -10.807 1.00 14.15 H new ATOM 0 HG22 VAL A 14 -15.231 1.328 -10.729 1.00 14.15 H new ATOM 0 HG23 VAL A 14 -13.752 0.999 -9.796 1.00 14.15 H new ATOM 223 N ARG A 15 -16.100 0.621 -5.742 1.00 5.23 N ATOM 224 CA ARG A 15 -16.815 0.153 -4.561 1.00 3.35 C ATOM 225 C ARG A 15 -17.536 1.307 -3.870 1.00 32.35 C ATOM 226 O ARG A 15 -18.658 1.150 -3.387 1.00 34.32 O ATOM 227 CB ARG A 15 -15.846 -0.515 -3.583 1.00 70.01 C ATOM 228 CG ARG A 15 -15.656 0.259 -2.289 1.00 33.23 C ATOM 229 CD ARG A 15 -14.697 -0.454 -1.349 1.00 31.43 C ATOM 230 NE ARG A 15 -15.345 -1.552 -0.635 1.00 65.25 N ATOM 231 CZ ARG A 15 -14.680 -2.478 0.047 1.00 33.03 C ATOM 232 NH1 ARG A 15 -13.356 -2.438 0.109 1.00 35.44 N ATOM 233 NH2 ARG A 15 -15.340 -3.446 0.670 1.00 15.12 N ATOM 0 H ARG A 15 -15.104 0.784 -5.595 1.00 5.23 H new ATOM 0 HA ARG A 15 -17.558 -0.577 -4.882 1.00 3.35 H new ATOM 0 HB2 ARG A 15 -16.212 -1.515 -3.348 1.00 70.01 H new ATOM 0 HB3 ARG A 15 -14.878 -0.636 -4.069 1.00 70.01 H new ATOM 0 HG2 ARG A 15 -15.275 1.255 -2.512 1.00 33.23 H new ATOM 0 HG3 ARG A 15 -16.620 0.389 -1.797 1.00 33.23 H new ATOM 0 HD2 ARG A 15 -13.852 -0.841 -1.918 1.00 31.43 H new ATOM 0 HD3 ARG A 15 -14.297 0.260 -0.629 1.00 31.43 H new ATOM 0 HE ARG A 15 -16.363 -1.611 -0.662 1.00 65.25 H new ATOM 0 HH11 ARG A 15 -12.845 -1.695 -0.368 1.00 35.44 H new ATOM 0 HH12 ARG A 15 -12.848 -3.150 0.633 1.00 35.44 H new ATOM 0 HH21 ARG A 15 -16.358 -3.479 0.625 1.00 15.12 H new ATOM 0 HH22 ARG A 15 -14.829 -4.157 1.193 1.00 15.12 H new ATOM 247 N CYS A 16 -16.885 2.464 -3.826 1.00 20.53 N ATOM 248 CA CYS A 16 -17.464 3.643 -3.193 1.00 3.34 C ATOM 249 C CYS A 16 -18.358 4.401 -4.169 1.00 31.43 C ATOM 250 O CYS A 16 -19.377 4.970 -3.779 1.00 32.42 O ATOM 251 CB CYS A 16 -16.358 4.564 -2.676 1.00 2.55 C ATOM 252 SG CYS A 16 -15.272 3.798 -1.449 1.00 54.40 S ATOM 0 H CYS A 16 -15.956 2.611 -4.221 1.00 20.53 H new ATOM 0 HA CYS A 16 -18.074 3.311 -2.353 1.00 3.34 H new ATOM 0 HB2 CYS A 16 -15.755 4.899 -3.520 1.00 2.55 H new ATOM 0 HB3 CYS A 16 -16.814 5.452 -2.238 1.00 2.55 H new ATOM 0 HG CYS A 16 -14.325 3.146 -2.055 1.00 54.40 H new ATOM 258 N ALA A 17 -17.968 4.404 -5.439 1.00 55.33 N ATOM 259 CA ALA A 17 -18.735 5.091 -6.471 1.00 40.34 C ATOM 260 C ALA A 17 -20.128 4.487 -6.614 1.00 42.34 C ATOM 261 O ALA A 17 -21.107 5.203 -6.825 1.00 71.04 O ATOM 262 CB ALA A 17 -17.996 5.039 -7.800 1.00 41.13 C ATOM 0 H ALA A 17 -17.126 3.939 -5.778 1.00 55.33 H new ATOM 0 HA ALA A 17 -18.849 6.133 -6.171 1.00 40.34 H new ATOM 0 HB1 ALA A 17 -18.580 5.556 -8.562 1.00 41.13 H new ATOM 0 HB2 ALA A 17 -17.025 5.524 -7.696 1.00 41.13 H new ATOM 0 HB3 ALA A 17 -17.852 4.000 -8.096 1.00 41.13 H new ATOM 268 N PHE A 18 -20.209 3.166 -6.499 1.00 34.12 N ATOM 269 CA PHE A 18 -21.483 2.465 -6.617 1.00 42.30 C ATOM 270 C PHE A 18 -22.341 2.683 -5.374 1.00 40.43 C ATOM 271 O PHE A 18 -23.559 2.833 -5.467 1.00 42.15 O ATOM 272 CB PHE A 18 -21.248 0.969 -6.832 1.00 63.30 C ATOM 273 CG PHE A 18 -22.404 0.268 -7.486 1.00 13.14 C ATOM 274 CD1 PHE A 18 -22.558 0.294 -8.862 1.00 74.54 C ATOM 275 CD2 PHE A 18 -23.337 -0.417 -6.723 1.00 51.55 C ATOM 276 CE1 PHE A 18 -23.622 -0.350 -9.466 1.00 53.32 C ATOM 277 CE2 PHE A 18 -24.403 -1.062 -7.322 1.00 21.13 C ATOM 278 CZ PHE A 18 -24.545 -1.029 -8.695 1.00 60.41 C ATOM 0 H PHE A 18 -19.408 2.559 -6.324 1.00 34.12 H new ATOM 0 HA PHE A 18 -22.013 2.870 -7.479 1.00 42.30 H new ATOM 0 HB2 PHE A 18 -20.357 0.834 -7.446 1.00 63.30 H new ATOM 0 HB3 PHE A 18 -21.046 0.499 -5.869 1.00 63.30 H new ATOM 0 HD1 PHE A 18 -21.839 0.823 -9.470 1.00 74.54 H new ATOM 0 HD2 PHE A 18 -23.230 -0.447 -5.649 1.00 51.55 H new ATOM 0 HE1 PHE A 18 -23.731 -0.322 -10.540 1.00 53.32 H new ATOM 0 HE2 PHE A 18 -25.124 -1.591 -6.717 1.00 21.13 H new ATOM 0 HZ PHE A 18 -25.376 -1.533 -9.165 1.00 60.41 H new ATOM 288 N GLU A 19 -21.696 2.699 -4.212 1.00 43.31 N ATOM 289 CA GLU A 19 -22.400 2.898 -2.951 1.00 30.42 C ATOM 290 C GLU A 19 -22.728 4.372 -2.737 1.00 12.42 C ATOM 291 O GLU A 19 -23.694 4.712 -2.052 1.00 41.23 O ATOM 292 CB GLU A 19 -21.559 2.376 -1.784 1.00 4.51 C ATOM 293 CG GLU A 19 -22.019 2.884 -0.428 1.00 24.25 C ATOM 294 CD GLU A 19 -21.848 1.852 0.670 1.00 20.50 C ATOM 295 OE1 GLU A 19 -20.695 1.454 0.937 1.00 1.15 O ATOM 296 OE2 GLU A 19 -22.869 1.441 1.262 1.00 44.43 O ATOM 0 H GLU A 19 -20.688 2.577 -4.118 1.00 43.31 H new ATOM 0 HA GLU A 19 -23.335 2.339 -2.994 1.00 30.42 H new ATOM 0 HB2 GLU A 19 -21.589 1.286 -1.784 1.00 4.51 H new ATOM 0 HB3 GLU A 19 -20.520 2.666 -1.938 1.00 4.51 H new ATOM 0 HG2 GLU A 19 -21.456 3.781 -0.170 1.00 24.25 H new ATOM 0 HG3 GLU A 19 -23.068 3.173 -0.489 1.00 24.25 H new ATOM 303 N HIS A 20 -21.917 5.245 -3.327 1.00 30.31 N ATOM 304 CA HIS A 20 -22.120 6.684 -3.201 1.00 73.44 C ATOM 305 C HIS A 20 -23.356 7.128 -3.979 1.00 21.43 C ATOM 306 O HIS A 20 -24.083 8.023 -3.549 1.00 44.42 O ATOM 307 CB HIS A 20 -20.889 7.440 -3.702 1.00 74.45 C ATOM 308 CG HIS A 20 -20.967 8.920 -3.488 1.00 20.23 C ATOM 309 ND1 HIS A 20 -21.865 9.730 -4.149 1.00 51.25 N ATOM 310 CD2 HIS A 20 -20.253 9.735 -2.677 1.00 43.44 C ATOM 311 CE1 HIS A 20 -21.699 10.981 -3.757 1.00 23.51 C ATOM 312 NE2 HIS A 20 -20.726 11.011 -2.863 1.00 75.23 N ATOM 0 H HIS A 20 -21.113 4.981 -3.897 1.00 30.31 H new ATOM 0 HA HIS A 20 -22.274 6.914 -2.147 1.00 73.44 H new ATOM 0 HB2 HIS A 20 -20.005 7.054 -3.195 1.00 74.45 H new ATOM 0 HB3 HIS A 20 -20.759 7.241 -4.766 1.00 74.45 H new ATOM 0 HD2 HIS A 20 -19.459 9.437 -2.008 1.00 43.44 H new ATOM 0 HE1 HIS A 20 -22.262 11.833 -4.107 1.00 23.51 H new ATOM 0 HE2 HIS A 20 -20.382 11.846 -2.388 1.00 75.23 H new ATOM 320 N SER A 21 -23.587 6.495 -5.125 1.00 2.41 N ATOM 321 CA SER A 21 -24.732 6.828 -5.964 1.00 44.44 C ATOM 322 C SER A 21 -25.985 6.102 -5.487 1.00 32.32 C ATOM 323 O SER A 21 -27.093 6.633 -5.568 1.00 61.23 O ATOM 324 CB SER A 21 -24.444 6.467 -7.423 1.00 4.41 C ATOM 325 OG SER A 21 -23.234 7.058 -7.865 1.00 41.32 O ATOM 0 H SER A 21 -22.997 5.749 -5.493 1.00 2.41 H new ATOM 0 HA SER A 21 -24.905 7.902 -5.890 1.00 44.44 H new ATOM 0 HB2 SER A 21 -24.383 5.384 -7.528 1.00 4.41 H new ATOM 0 HB3 SER A 21 -25.268 6.802 -8.053 1.00 4.41 H new ATOM 0 HG SER A 21 -22.475 6.532 -7.539 1.00 41.32 H new ATOM 331 N ARG A 22 -25.802 4.883 -4.988 1.00 45.54 N ATOM 332 CA ARG A 22 -26.917 4.082 -4.499 1.00 3.24 C ATOM 333 C ARG A 22 -27.687 4.829 -3.414 1.00 34.13 C ATOM 334 O ARG A 22 -28.918 4.812 -3.389 1.00 71.42 O ATOM 335 CB ARG A 22 -26.411 2.746 -3.952 1.00 20.11 C ATOM 336 CG ARG A 22 -27.429 1.622 -4.053 1.00 71.13 C ATOM 337 CD ARG A 22 -26.937 0.360 -3.361 1.00 40.43 C ATOM 338 NE ARG A 22 -27.544 0.186 -2.045 1.00 32.13 N ATOM 339 CZ ARG A 22 -27.273 -0.835 -1.240 1.00 22.33 C ATOM 340 NH1 ARG A 22 -26.409 -1.768 -1.615 1.00 65.10 N ATOM 341 NH2 ARG A 22 -27.866 -0.925 -0.056 1.00 51.41 N ATOM 0 H ARG A 22 -24.892 4.429 -4.912 1.00 45.54 H new ATOM 0 HA ARG A 22 -27.591 3.893 -5.335 1.00 3.24 H new ATOM 0 HB2 ARG A 22 -25.510 2.459 -4.494 1.00 20.11 H new ATOM 0 HB3 ARG A 22 -26.127 2.875 -2.908 1.00 20.11 H new ATOM 0 HG2 ARG A 22 -28.370 1.941 -3.605 1.00 71.13 H new ATOM 0 HG3 ARG A 22 -27.632 1.407 -5.102 1.00 71.13 H new ATOM 0 HD2 ARG A 22 -27.164 -0.506 -3.982 1.00 40.43 H new ATOM 0 HD3 ARG A 22 -25.853 0.403 -3.257 1.00 40.43 H new ATOM 0 HE ARG A 22 -28.213 0.887 -1.726 1.00 32.13 H new ATOM 0 HH11 ARG A 22 -25.950 -1.703 -2.524 1.00 65.10 H new ATOM 0 HH12 ARG A 22 -26.203 -2.551 -0.995 1.00 65.10 H new ATOM 0 HH21 ARG A 22 -28.531 -0.209 0.237 1.00 51.41 H new ATOM 0 HH22 ARG A 22 -27.657 -1.710 0.561 1.00 51.41 H new ATOM 355 N ARG A 23 -26.955 5.483 -2.518 1.00 63.13 N ATOM 356 CA ARG A 23 -27.569 6.234 -1.430 1.00 70.12 C ATOM 357 C ARG A 23 -28.511 7.305 -1.973 1.00 5.23 C ATOM 358 O ARG A 23 -29.481 7.684 -1.316 1.00 45.40 O ATOM 359 CB ARG A 23 -26.492 6.881 -0.557 1.00 73.20 C ATOM 360 CG ARG A 23 -26.986 8.087 0.225 1.00 21.13 C ATOM 361 CD ARG A 23 -28.078 7.703 1.211 1.00 74.42 C ATOM 362 NE ARG A 23 -29.168 8.675 1.226 1.00 33.43 N ATOM 363 CZ ARG A 23 -29.045 9.910 1.699 1.00 22.34 C ATOM 364 NH1 ARG A 23 -27.885 10.321 2.193 1.00 50.22 N ATOM 365 NH2 ARG A 23 -30.083 10.736 1.679 1.00 3.10 N ATOM 0 H ARG A 23 -25.935 5.508 -2.524 1.00 63.13 H new ATOM 0 HA ARG A 23 -28.149 5.538 -0.823 1.00 70.12 H new ATOM 0 HB2 ARG A 23 -26.108 6.138 0.142 1.00 73.20 H new ATOM 0 HB3 ARG A 23 -25.658 7.185 -1.189 1.00 73.20 H new ATOM 0 HG2 ARG A 23 -26.153 8.540 0.762 1.00 21.13 H new ATOM 0 HG3 ARG A 23 -27.366 8.839 -0.466 1.00 21.13 H new ATOM 0 HD2 ARG A 23 -28.472 6.720 0.951 1.00 74.42 H new ATOM 0 HD3 ARG A 23 -27.651 7.621 2.211 1.00 74.42 H new ATOM 0 HE ARG A 23 -30.073 8.390 0.853 1.00 33.43 H new ATOM 0 HH11 ARG A 23 -27.085 9.688 2.210 1.00 50.22 H new ATOM 0 HH12 ARG A 23 -27.793 11.270 2.556 1.00 50.22 H new ATOM 0 HH21 ARG A 23 -30.977 10.423 1.300 1.00 3.10 H new ATOM 0 HH22 ARG A 23 -29.987 11.684 2.043 1.00 3.10 H new ATOM 379 N PHE A 24 -28.217 7.790 -3.175 1.00 32.51 N ATOM 380 CA PHE A 24 -29.036 8.818 -3.805 1.00 53.24 C ATOM 381 C PHE A 24 -30.254 8.202 -4.488 1.00 22.51 C ATOM 382 O PHE A 24 -31.354 8.752 -4.437 1.00 34.41 O ATOM 383 CB PHE A 24 -28.210 9.604 -4.825 1.00 4.51 C ATOM 384 CG PHE A 24 -28.867 10.878 -5.275 1.00 62.24 C ATOM 385 CD1 PHE A 24 -29.776 10.871 -6.321 1.00 12.43 C ATOM 386 CD2 PHE A 24 -28.575 12.081 -4.654 1.00 4.21 C ATOM 387 CE1 PHE A 24 -30.383 12.041 -6.738 1.00 11.25 C ATOM 388 CE2 PHE A 24 -29.179 13.254 -5.066 1.00 64.00 C ATOM 389 CZ PHE A 24 -30.083 13.234 -6.110 1.00 1.31 C ATOM 0 H PHE A 24 -27.418 7.487 -3.732 1.00 32.51 H new ATOM 0 HA PHE A 24 -29.383 9.497 -3.026 1.00 53.24 H new ATOM 0 HB2 PHE A 24 -27.239 9.840 -4.390 1.00 4.51 H new ATOM 0 HB3 PHE A 24 -28.025 8.973 -5.694 1.00 4.51 H new ATOM 0 HD1 PHE A 24 -30.013 9.941 -6.816 1.00 12.43 H new ATOM 0 HD2 PHE A 24 -27.867 12.103 -3.839 1.00 4.21 H new ATOM 0 HE1 PHE A 24 -31.091 12.022 -7.554 1.00 11.25 H new ATOM 0 HE2 PHE A 24 -28.944 14.185 -4.572 1.00 64.00 H new ATOM 0 HZ PHE A 24 -30.555 14.150 -6.435 1.00 1.31 H new ATOM 399 N THR A 25 -30.048 7.055 -5.128 1.00 72.42 N ATOM 400 CA THR A 25 -31.127 6.363 -5.823 1.00 2.13 C ATOM 401 C THR A 25 -31.889 5.442 -4.876 1.00 41.55 C ATOM 402 O THR A 25 -33.089 5.223 -5.040 1.00 73.23 O ATOM 403 CB THR A 25 -30.593 5.535 -7.007 1.00 4.22 C ATOM 404 OG1 THR A 25 -31.660 5.227 -7.910 1.00 31.30 O ATOM 405 CG2 THR A 25 -29.946 4.247 -6.519 1.00 13.43 C ATOM 0 H THR A 25 -29.144 6.586 -5.179 1.00 72.42 H new ATOM 0 HA THR A 25 -31.802 7.130 -6.201 1.00 2.13 H new ATOM 0 HB THR A 25 -29.839 6.127 -7.525 1.00 4.22 H new ATOM 0 HG1 THR A 25 -31.312 4.702 -8.661 1.00 31.30 H new ATOM 0 HG21 THR A 25 -29.577 3.679 -7.373 1.00 13.43 H new ATOM 0 HG22 THR A 25 -29.115 4.486 -5.855 1.00 13.43 H new ATOM 0 HG23 THR A 25 -30.682 3.652 -5.979 1.00 13.43 H new TER 413 THR A 25