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 X(o=0,f=0) USER MOD Single : A 1 GLN N :NH3+ 160:sc= 0.00659 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.141 K(o=-0.14,f=-2.5!) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 84:sc= -0.219 USER MOD Single : A 20 HIS : no HD1:sc= -0.426 K(o=-0.43,f=-1.5) USER MOD Single : A 21 SER OG : rot 81:sc= 0.437 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.159 -0.373 -0.132 1.00 2.41 N ATOM 2 CA GLN A 1 2.119 -0.112 -1.198 1.00 53.15 C ATOM 3 C GLN A 1 1.564 0.902 -2.194 1.00 30.31 C ATOM 4 O GLN A 1 0.358 0.955 -2.433 1.00 75.23 O ATOM 5 CB GLN A 1 2.475 -1.412 -1.921 1.00 42.14 C ATOM 6 CG GLN A 1 3.945 -1.784 -1.814 1.00 62.23 C ATOM 7 CD GLN A 1 4.381 -2.758 -2.892 1.00 13.42 C ATOM 8 OE1 GLN A 1 3.964 -3.916 -2.903 1.00 71.23 O ATOM 9 NE2 GLN A 1 5.224 -2.291 -3.806 1.00 31.34 N ATOM 0 H1 GLN A 1 1.388 -1.277 0.328 1.00 2.41 H new ATOM 0 H2 GLN A 1 1.203 0.393 0.570 1.00 2.41 H new ATOM 0 H3 GLN A 1 0.200 -0.422 -0.532 1.00 2.41 H new ATOM 0 HA GLN A 1 3.020 0.304 -0.748 1.00 53.15 H new ATOM 0 HB2 GLN A 1 1.873 -2.223 -1.511 1.00 42.14 H new ATOM 0 HB3 GLN A 1 2.208 -1.318 -2.974 1.00 42.14 H new ATOM 0 HG2 GLN A 1 4.550 -0.880 -1.880 1.00 62.23 H new ATOM 0 HG3 GLN A 1 4.134 -2.223 -0.835 1.00 62.23 H new ATOM 0 HE21 GLN A 1 5.544 -1.324 -3.758 1.00 31.34 H new ATOM 0 HE22 GLN A 1 5.552 -2.900 -4.556 1.00 31.34 H new ATOM 18 N ARG A 2 2.452 1.705 -2.770 1.00 64.55 N ATOM 19 CA ARG A 2 2.051 2.718 -3.739 1.00 21.21 C ATOM 20 C ARG A 2 1.759 2.086 -5.097 1.00 43.50 C ATOM 21 O ARG A 2 0.790 2.447 -5.765 1.00 31.42 O ATOM 22 CB ARG A 2 3.144 3.778 -3.882 1.00 2.42 C ATOM 23 CG ARG A 2 3.740 4.221 -2.556 1.00 3.24 C ATOM 24 CD ARG A 2 5.211 4.580 -2.698 1.00 41.21 C ATOM 25 NE ARG A 2 5.399 5.975 -3.089 1.00 33.12 N ATOM 26 CZ ARG A 2 6.561 6.474 -3.494 1.00 52.54 C ATOM 27 NH1 ARG A 2 7.633 5.697 -3.563 1.00 13.24 N ATOM 28 NH2 ARG A 2 6.652 7.754 -3.833 1.00 41.14 N ATOM 0 H ARG A 2 3.454 1.674 -2.583 1.00 64.55 H new ATOM 0 HA ARG A 2 1.140 3.193 -3.375 1.00 21.21 H new ATOM 0 HB2 ARG A 2 3.939 3.384 -4.515 1.00 2.42 H new ATOM 0 HB3 ARG A 2 2.731 4.647 -4.393 1.00 2.42 H new ATOM 0 HG2 ARG A 2 3.189 5.082 -2.178 1.00 3.24 H new ATOM 0 HG3 ARG A 2 3.628 3.424 -1.821 1.00 3.24 H new ATOM 0 HD2 ARG A 2 5.722 4.397 -1.753 1.00 41.21 H new ATOM 0 HD3 ARG A 2 5.673 3.930 -3.441 1.00 41.21 H new ATOM 0 HE ARG A 2 4.594 6.600 -3.049 1.00 33.12 H new ATOM 0 HH11 ARG A 2 7.567 4.713 -3.305 1.00 13.24 H new ATOM 0 HH12 ARG A 2 8.524 6.084 -3.875 1.00 13.24 H new ATOM 0 HH21 ARG A 2 5.829 8.355 -3.782 1.00 41.14 H new ATOM 0 HH22 ARG A 2 7.545 8.137 -4.144 1.00 41.14 H new ATOM 42 N SER A 3 2.605 1.143 -5.499 1.00 41.45 N ATOM 43 CA SER A 3 2.441 0.465 -6.780 1.00 33.13 C ATOM 44 C SER A 3 1.089 -0.238 -6.852 1.00 72.41 C ATOM 45 O SER A 3 0.427 -0.229 -7.889 1.00 13.21 O ATOM 46 CB SER A 3 3.567 -0.548 -6.992 1.00 64.05 C ATOM 47 OG SER A 3 4.836 0.081 -6.938 1.00 51.32 O ATOM 0 H SER A 3 3.411 0.831 -4.957 1.00 41.45 H new ATOM 0 HA SER A 3 2.484 1.215 -7.569 1.00 33.13 H new ATOM 0 HB2 SER A 3 3.510 -1.325 -6.229 1.00 64.05 H new ATOM 0 HB3 SER A 3 3.442 -1.039 -7.957 1.00 64.05 H new ATOM 0 HG SER A 3 5.539 -0.588 -7.075 1.00 51.32 H new ATOM 53 N ASN A 4 0.686 -0.848 -5.742 1.00 71.31 N ATOM 54 CA ASN A 4 -0.587 -1.558 -5.679 1.00 3.24 C ATOM 55 C ASN A 4 -1.740 -0.587 -5.445 1.00 2.52 C ATOM 56 O ASN A 4 -2.900 -0.910 -5.700 1.00 61.33 O ATOM 57 CB ASN A 4 -0.555 -2.607 -4.565 1.00 43.50 C ATOM 58 CG ASN A 4 0.511 -3.661 -4.794 1.00 42.40 C ATOM 59 OD1 ASN A 4 1.338 -3.537 -5.698 1.00 22.05 O ATOM 60 ND2 ASN A 4 0.496 -4.705 -3.974 1.00 71.22 N ATOM 0 H ASN A 4 1.222 -0.865 -4.874 1.00 71.31 H new ATOM 0 HA ASN A 4 -0.744 -2.057 -6.635 1.00 3.24 H new ATOM 0 HB2 ASN A 4 -0.375 -2.113 -3.610 1.00 43.50 H new ATOM 0 HB3 ASN A 4 -1.530 -3.089 -4.496 1.00 43.50 H new ATOM 0 HD21 ASN A 4 1.189 -5.446 -4.079 1.00 71.22 H new ATOM 0 HD22 ASN A 4 -0.208 -4.766 -3.239 1.00 71.22 H new ATOM 67 N PHE A 5 -1.412 0.606 -4.958 1.00 34.21 N ATOM 68 CA PHE A 5 -2.420 1.625 -4.689 1.00 73.11 C ATOM 69 C PHE A 5 -3.077 2.095 -5.984 1.00 2.43 C ATOM 70 O PHE A 5 -4.284 2.335 -6.030 1.00 21.14 O ATOM 71 CB PHE A 5 -1.792 2.815 -3.961 1.00 64.21 C ATOM 72 CG PHE A 5 -2.798 3.808 -3.454 1.00 73.44 C ATOM 73 CD1 PHE A 5 -3.439 3.607 -2.242 1.00 43.52 C ATOM 74 CD2 PHE A 5 -3.105 4.941 -4.191 1.00 24.34 C ATOM 75 CE1 PHE A 5 -4.365 4.519 -1.773 1.00 15.33 C ATOM 76 CE2 PHE A 5 -4.030 5.856 -3.726 1.00 50.11 C ATOM 77 CZ PHE A 5 -4.662 5.645 -2.516 1.00 71.43 C ATOM 0 H PHE A 5 -0.457 0.890 -4.742 1.00 34.21 H new ATOM 0 HA PHE A 5 -3.187 1.183 -4.053 1.00 73.11 H new ATOM 0 HB2 PHE A 5 -1.202 2.447 -3.121 1.00 64.21 H new ATOM 0 HB3 PHE A 5 -1.103 3.321 -4.637 1.00 64.21 H new ATOM 0 HD1 PHE A 5 -3.212 2.728 -1.657 1.00 43.52 H new ATOM 0 HD2 PHE A 5 -2.616 5.110 -5.139 1.00 24.34 H new ATOM 0 HE1 PHE A 5 -4.856 4.352 -0.826 1.00 15.33 H new ATOM 0 HE2 PHE A 5 -4.259 6.736 -4.309 1.00 50.11 H new ATOM 0 HZ PHE A 5 -5.386 6.358 -2.152 1.00 71.43 H new ATOM 87 N HIS A 6 -2.273 2.226 -7.034 1.00 40.23 N ATOM 88 CA HIS A 6 -2.775 2.668 -8.331 1.00 1.14 C ATOM 89 C HIS A 6 -3.884 1.745 -8.827 1.00 43.22 C ATOM 90 O HIS A 6 -5.002 2.175 -9.111 1.00 1.11 O ATOM 91 CB HIS A 6 -1.638 2.715 -9.352 1.00 73.33 C ATOM 92 CG HIS A 6 -1.000 4.064 -9.477 1.00 71.11 C ATOM 93 ND1 HIS A 6 0.165 4.409 -8.825 1.00 70.50 N ATOM 94 CD2 HIS A 6 -1.370 5.156 -10.186 1.00 12.23 C ATOM 95 CE1 HIS A 6 0.483 5.655 -9.126 1.00 30.03 C ATOM 96 NE2 HIS A 6 -0.432 6.131 -9.950 1.00 53.23 N ATOM 0 H HIS A 6 -1.272 2.033 -7.013 1.00 40.23 H new ATOM 0 HA HIS A 6 -3.187 3.670 -8.212 1.00 1.14 H new ATOM 0 HB2 HIS A 6 -0.877 1.987 -9.070 1.00 73.33 H new ATOM 0 HB3 HIS A 6 -2.023 2.413 -10.326 1.00 73.33 H new ATOM 0 HD2 HIS A 6 -2.240 5.244 -10.819 1.00 12.23 H new ATOM 0 HE1 HIS A 6 1.345 6.193 -8.760 1.00 30.03 H new ATOM 0 HE2 HIS A 6 -0.441 7.071 -10.347 1.00 53.23 H new ATOM 104 N PRO A 7 -3.569 0.446 -8.936 1.00 44.02 N ATOM 105 CA PRO A 7 -4.525 -0.564 -9.399 1.00 64.30 C ATOM 106 C PRO A 7 -5.636 -0.818 -8.386 1.00 42.01 C ATOM 107 O PRO A 7 -6.725 -1.268 -8.744 1.00 12.02 O ATOM 108 CB PRO A 7 -3.662 -1.817 -9.571 1.00 44.20 C ATOM 109 CG PRO A 7 -2.515 -1.618 -8.641 1.00 12.43 C ATOM 110 CD PRO A 7 -2.255 -0.137 -8.615 1.00 41.24 C ATOM 0 HA PRO A 7 -5.036 -0.253 -10.310 1.00 64.30 H new ATOM 0 HB2 PRO A 7 -4.221 -2.719 -9.323 1.00 44.20 H new ATOM 0 HB3 PRO A 7 -3.322 -1.925 -10.601 1.00 44.20 H new ATOM 0 HG2 PRO A 7 -2.752 -1.990 -7.644 1.00 12.43 H new ATOM 0 HG3 PRO A 7 -1.635 -2.163 -8.984 1.00 12.43 H new ATOM 0 HD2 PRO A 7 -1.897 0.191 -7.639 1.00 41.24 H new ATOM 0 HD3 PRO A 7 -1.498 0.151 -9.345 1.00 41.24 H new ATOM 118 N LEU A 8 -5.354 -0.527 -7.121 1.00 14.40 N ATOM 119 CA LEU A 8 -6.331 -0.723 -6.055 1.00 50.32 C ATOM 120 C LEU A 8 -7.308 0.447 -5.990 1.00 74.43 C ATOM 121 O LEU A 8 -8.427 0.307 -5.496 1.00 63.22 O ATOM 122 CB LEU A 8 -5.621 -0.884 -4.710 1.00 34.43 C ATOM 123 CG LEU A 8 -6.522 -0.909 -3.474 1.00 73.55 C ATOM 124 CD1 LEU A 8 -5.922 -1.795 -2.394 1.00 21.12 C ATOM 125 CD2 LEU A 8 -6.745 0.501 -2.948 1.00 71.21 C ATOM 0 H LEU A 8 -4.457 -0.155 -6.808 1.00 14.40 H new ATOM 0 HA LEU A 8 -6.894 -1.631 -6.273 1.00 50.32 H new ATOM 0 HB2 LEU A 8 -5.045 -1.809 -4.734 1.00 34.43 H new ATOM 0 HB3 LEU A 8 -4.907 -0.068 -4.598 1.00 34.43 H new ATOM 0 HG LEU A 8 -7.488 -1.325 -3.760 1.00 73.55 H new ATOM 0 HD11 LEU A 8 -6.577 -1.800 -1.523 1.00 21.12 H new ATOM 0 HD12 LEU A 8 -5.816 -2.811 -2.774 1.00 21.12 H new ATOM 0 HD13 LEU A 8 -4.943 -1.410 -2.110 1.00 21.12 H new ATOM 0 HD21 LEU A 8 -7.388 0.464 -2.069 1.00 71.21 H new ATOM 0 HD22 LEU A 8 -5.787 0.944 -2.678 1.00 71.21 H new ATOM 0 HD23 LEU A 8 -7.220 1.106 -3.720 1.00 71.21 H new ATOM 137 N ALA A 9 -6.879 1.599 -6.494 1.00 62.24 N ATOM 138 CA ALA A 9 -7.717 2.791 -6.498 1.00 13.14 C ATOM 139 C ALA A 9 -9.008 2.553 -7.274 1.00 62.41 C ATOM 140 O ALA A 9 -10.085 2.972 -6.851 1.00 24.43 O ATOM 141 CB ALA A 9 -6.956 3.970 -7.085 1.00 1.21 C ATOM 0 H ALA A 9 -5.955 1.732 -6.905 1.00 62.24 H new ATOM 0 HA ALA A 9 -7.982 3.021 -5.466 1.00 13.14 H new ATOM 0 HB1 ALA A 9 -7.595 4.853 -7.082 1.00 1.21 H new ATOM 0 HB2 ALA A 9 -6.066 4.163 -6.486 1.00 1.21 H new ATOM 0 HB3 ALA A 9 -6.661 3.739 -8.109 1.00 1.21 H new ATOM 147 N ALA A 10 -8.892 1.878 -8.413 1.00 65.40 N ATOM 148 CA ALA A 10 -10.049 1.582 -9.248 1.00 14.52 C ATOM 149 C ALA A 10 -11.046 0.695 -8.510 1.00 52.01 C ATOM 150 O ALA A 10 -12.253 0.932 -8.553 1.00 53.20 O ATOM 151 CB ALA A 10 -9.610 0.920 -10.545 1.00 43.42 C ATOM 0 H ALA A 10 -8.007 1.526 -8.779 1.00 65.40 H new ATOM 0 HA ALA A 10 -10.545 2.523 -9.484 1.00 14.52 H new ATOM 0 HB1 ALA A 10 -10.485 0.705 -11.158 1.00 43.42 H new ATOM 0 HB2 ALA A 10 -8.943 1.590 -11.087 1.00 43.42 H new ATOM 0 HB3 ALA A 10 -9.087 -0.010 -10.320 1.00 43.42 H new ATOM 157 N SER A 11 -10.533 -0.328 -7.834 1.00 73.35 N ATOM 158 CA SER A 11 -11.379 -1.254 -7.091 1.00 35.31 C ATOM 159 C SER A 11 -12.102 -0.537 -5.955 1.00 20.05 C ATOM 160 O SER A 11 -13.302 -0.722 -5.752 1.00 32.12 O ATOM 161 CB SER A 11 -10.542 -2.406 -6.531 1.00 75.35 C ATOM 162 OG SER A 11 -10.003 -3.198 -7.575 1.00 62.33 O ATOM 0 H SER A 11 -9.536 -0.536 -7.786 1.00 73.35 H new ATOM 0 HA SER A 11 -12.125 -1.656 -7.777 1.00 35.31 H new ATOM 0 HB2 SER A 11 -9.734 -2.008 -5.918 1.00 75.35 H new ATOM 0 HB3 SER A 11 -11.159 -3.026 -5.881 1.00 75.35 H new ATOM 0 HG SER A 11 -9.471 -3.926 -7.192 1.00 62.33 H new ATOM 168 N PHE A 12 -11.362 0.283 -5.216 1.00 22.25 N ATOM 169 CA PHE A 12 -11.930 1.028 -4.098 1.00 52.03 C ATOM 170 C PHE A 12 -12.851 2.137 -4.597 1.00 54.51 C ATOM 171 O PHE A 12 -13.781 2.547 -3.901 1.00 21.32 O ATOM 172 CB PHE A 12 -10.816 1.624 -3.236 1.00 2.31 C ATOM 173 CG PHE A 12 -10.226 0.647 -2.259 1.00 40.42 C ATOM 174 CD1 PHE A 12 -9.737 -0.575 -2.691 1.00 42.33 C ATOM 175 CD2 PHE A 12 -10.161 0.951 -0.909 1.00 13.21 C ATOM 176 CE1 PHE A 12 -9.193 -1.476 -1.795 1.00 40.22 C ATOM 177 CE2 PHE A 12 -9.618 0.054 -0.008 1.00 53.43 C ATOM 178 CZ PHE A 12 -9.135 -1.161 -0.452 1.00 23.03 C ATOM 0 H PHE A 12 -10.368 0.449 -5.371 1.00 22.25 H new ATOM 0 HA PHE A 12 -12.517 0.337 -3.493 1.00 52.03 H new ATOM 0 HB2 PHE A 12 -10.025 1.998 -3.886 1.00 2.31 H new ATOM 0 HB3 PHE A 12 -11.210 2.480 -2.688 1.00 2.31 H new ATOM 0 HD1 PHE A 12 -9.781 -0.827 -3.740 1.00 42.33 H new ATOM 0 HD2 PHE A 12 -10.539 1.899 -0.556 1.00 13.21 H new ATOM 0 HE1 PHE A 12 -8.814 -2.425 -2.145 1.00 40.22 H new ATOM 0 HE2 PHE A 12 -9.572 0.303 1.042 1.00 53.43 H new ATOM 0 HZ PHE A 12 -8.712 -1.864 0.250 1.00 23.03 H new ATOM 188 N ILE A 13 -12.586 2.620 -5.806 1.00 60.55 N ATOM 189 CA ILE A 13 -13.391 3.681 -6.399 1.00 23.32 C ATOM 190 C ILE A 13 -14.724 3.142 -6.906 1.00 62.45 C ATOM 191 O ILE A 13 -15.765 3.779 -6.746 1.00 60.52 O ATOM 192 CB ILE A 13 -12.650 4.366 -7.563 1.00 33.15 C ATOM 193 CG1 ILE A 13 -11.666 5.408 -7.027 1.00 20.54 C ATOM 194 CG2 ILE A 13 -13.645 5.011 -8.517 1.00 23.54 C ATOM 195 CD1 ILE A 13 -12.335 6.557 -6.307 1.00 13.33 C ATOM 0 H ILE A 13 -11.820 2.293 -6.395 1.00 60.55 H new ATOM 0 HA ILE A 13 -13.574 4.415 -5.614 1.00 23.32 H new ATOM 0 HB ILE A 13 -12.087 3.610 -8.111 1.00 33.15 H new ATOM 0 HG12 ILE A 13 -10.968 4.920 -6.346 1.00 20.54 H new ATOM 0 HG13 ILE A 13 -11.079 5.802 -7.857 1.00 20.54 H new ATOM 0 HG21 ILE A 13 -13.107 5.491 -9.334 1.00 23.54 H new ATOM 0 HG22 ILE A 13 -14.310 4.247 -8.920 1.00 23.54 H new ATOM 0 HG23 ILE A 13 -14.232 5.757 -7.981 1.00 23.54 H new ATOM 0 HD11 ILE A 13 -11.577 7.256 -5.954 1.00 13.33 H new ATOM 0 HD12 ILE A 13 -13.012 7.070 -6.990 1.00 13.33 H new ATOM 0 HD13 ILE A 13 -12.899 6.174 -5.456 1.00 13.33 H new ATOM 207 N VAL A 14 -14.684 1.962 -7.518 1.00 55.25 N ATOM 208 CA VAL A 14 -15.890 1.335 -8.047 1.00 64.23 C ATOM 209 C VAL A 14 -16.790 0.838 -6.922 1.00 22.13 C ATOM 210 O VAL A 14 -17.990 0.641 -7.114 1.00 1.54 O ATOM 211 CB VAL A 14 -15.547 0.154 -8.975 1.00 21.11 C ATOM 212 CG1 VAL A 14 -16.816 -0.503 -9.495 1.00 15.11 C ATOM 213 CG2 VAL A 14 -14.667 0.619 -10.126 1.00 35.12 C ATOM 0 H VAL A 14 -13.831 1.422 -7.660 1.00 55.25 H new ATOM 0 HA VAL A 14 -16.418 2.097 -8.620 1.00 64.23 H new ATOM 0 HB VAL A 14 -14.992 -0.588 -8.400 1.00 21.11 H new ATOM 0 HG11 VAL A 14 -16.553 -1.335 -10.149 1.00 15.11 H new ATOM 0 HG12 VAL A 14 -17.405 -0.873 -8.655 1.00 15.11 H new ATOM 0 HG13 VAL A 14 -17.401 0.227 -10.054 1.00 15.11 H new ATOM 0 HG21 VAL A 14 -14.434 -0.228 -10.771 1.00 35.12 H new ATOM 0 HG22 VAL A 14 -15.193 1.380 -10.702 1.00 35.12 H new ATOM 0 HG23 VAL A 14 -13.742 1.038 -9.730 1.00 35.12 H new ATOM 223 N ARG A 15 -16.202 0.637 -5.747 1.00 33.04 N ATOM 224 CA ARG A 15 -16.951 0.162 -4.589 1.00 51.23 C ATOM 225 C ARG A 15 -17.688 1.312 -3.910 1.00 13.35 C ATOM 226 O ARG A 15 -18.824 1.155 -3.459 1.00 42.03 O ATOM 227 CB ARG A 15 -16.012 -0.517 -3.591 1.00 2.32 C ATOM 228 CG ARG A 15 -15.856 0.246 -2.286 1.00 11.35 C ATOM 229 CD ARG A 15 -14.925 -0.477 -1.325 1.00 35.41 C ATOM 230 NE ARG A 15 -15.636 -1.459 -0.509 1.00 40.25 N ATOM 231 CZ ARG A 15 -16.497 -1.133 0.448 1.00 30.33 C ATOM 232 NH1 ARG A 15 -16.753 0.141 0.709 1.00 52.21 N ATOM 233 NH2 ARG A 15 -17.104 -2.084 1.147 1.00 12.23 N ATOM 0 H ARG A 15 -15.210 0.796 -5.572 1.00 33.04 H new ATOM 0 HA ARG A 15 -17.687 -0.564 -4.936 1.00 51.23 H new ATOM 0 HB2 ARG A 15 -16.387 -1.517 -3.375 1.00 2.32 H new ATOM 0 HB3 ARG A 15 -15.031 -0.637 -4.051 1.00 2.32 H new ATOM 0 HG2 ARG A 15 -15.466 1.243 -2.491 1.00 11.35 H new ATOM 0 HG3 ARG A 15 -16.833 0.375 -1.820 1.00 11.35 H new ATOM 0 HD2 ARG A 15 -14.138 -0.977 -1.890 1.00 35.41 H new ATOM 0 HD3 ARG A 15 -14.439 0.250 -0.675 1.00 35.41 H new ATOM 0 HE ARG A 15 -15.461 -2.449 -0.684 1.00 40.25 H new ATOM 0 HH11 ARG A 15 -16.288 0.875 0.174 1.00 52.21 H new ATOM 0 HH12 ARG A 15 -17.415 0.388 1.445 1.00 52.21 H new ATOM 0 HH21 ARG A 15 -16.909 -3.065 0.949 1.00 12.23 H new ATOM 0 HH22 ARG A 15 -17.765 -1.833 1.882 1.00 12.23 H new ATOM 247 N CYS A 16 -17.035 2.467 -3.839 1.00 31.24 N ATOM 248 CA CYS A 16 -17.628 3.643 -3.212 1.00 42.34 C ATOM 249 C CYS A 16 -18.493 4.411 -4.207 1.00 23.01 C ATOM 250 O CYS A 16 -19.520 4.980 -3.841 1.00 14.21 O ATOM 251 CB CYS A 16 -16.534 4.557 -2.658 1.00 31.04 C ATOM 252 SG CYS A 16 -15.485 3.778 -1.408 1.00 30.11 S ATOM 0 H CYS A 16 -16.095 2.614 -4.208 1.00 31.24 H new ATOM 0 HA CYS A 16 -18.261 3.307 -2.391 1.00 42.34 H new ATOM 0 HB2 CYS A 16 -15.907 4.897 -3.482 1.00 31.04 H new ATOM 0 HB3 CYS A 16 -17.000 5.443 -2.226 1.00 31.04 H new ATOM 0 HG CYS A 16 -14.536 3.110 -1.993 1.00 30.11 H new ATOM 258 N ALA A 17 -18.068 4.423 -5.466 1.00 40.32 N ATOM 259 CA ALA A 17 -18.804 5.121 -6.514 1.00 24.24 C ATOM 260 C ALA A 17 -20.194 4.522 -6.700 1.00 3.21 C ATOM 261 O ALA A 17 -21.165 5.243 -6.932 1.00 63.43 O ATOM 262 CB ALA A 17 -18.028 5.077 -7.822 1.00 72.40 C ATOM 0 H ALA A 17 -17.218 3.958 -5.785 1.00 40.32 H new ATOM 0 HA ALA A 17 -18.923 6.161 -6.210 1.00 24.24 H new ATOM 0 HB1 ALA A 17 -18.589 5.602 -8.596 1.00 72.40 H new ATOM 0 HB2 ALA A 17 -17.059 5.558 -7.687 1.00 72.40 H new ATOM 0 HB3 ALA A 17 -17.879 4.040 -8.122 1.00 72.40 H new ATOM 268 N PHE A 18 -20.282 3.200 -6.597 1.00 52.31 N ATOM 269 CA PHE A 18 -21.554 2.505 -6.756 1.00 61.40 C ATOM 270 C PHE A 18 -22.445 2.716 -5.536 1.00 35.52 C ATOM 271 O PHE A 18 -23.660 2.870 -5.661 1.00 62.43 O ATOM 272 CB PHE A 18 -21.317 1.009 -6.976 1.00 53.14 C ATOM 273 CG PHE A 18 -22.458 0.317 -7.667 1.00 2.04 C ATOM 274 CD1 PHE A 18 -23.647 0.078 -6.997 1.00 73.25 C ATOM 275 CD2 PHE A 18 -22.341 -0.094 -8.985 1.00 3.23 C ATOM 276 CE1 PHE A 18 -24.698 -0.559 -7.630 1.00 61.51 C ATOM 277 CE2 PHE A 18 -23.388 -0.731 -9.623 1.00 31.23 C ATOM 278 CZ PHE A 18 -24.569 -0.963 -8.945 1.00 24.44 C ATOM 0 H PHE A 18 -19.488 2.589 -6.404 1.00 52.31 H new ATOM 0 HA PHE A 18 -22.059 2.918 -7.629 1.00 61.40 H new ATOM 0 HB2 PHE A 18 -20.410 0.876 -7.566 1.00 53.14 H new ATOM 0 HB3 PHE A 18 -21.143 0.531 -6.012 1.00 53.14 H new ATOM 0 HD1 PHE A 18 -23.754 0.393 -5.969 1.00 73.25 H new ATOM 0 HD2 PHE A 18 -21.420 0.086 -9.520 1.00 3.23 H new ATOM 0 HE1 PHE A 18 -25.619 -0.741 -7.097 1.00 61.51 H new ATOM 0 HE2 PHE A 18 -23.283 -1.047 -10.650 1.00 31.23 H new ATOM 0 HZ PHE A 18 -25.390 -1.459 -9.442 1.00 24.44 H new ATOM 288 N GLU A 19 -21.833 2.720 -4.356 1.00 44.31 N ATOM 289 CA GLU A 19 -22.571 2.911 -3.113 1.00 61.32 C ATOM 290 C GLU A 19 -22.901 4.385 -2.897 1.00 23.24 C ATOM 291 O GLU A 19 -23.884 4.722 -2.236 1.00 40.14 O ATOM 292 CB GLU A 19 -21.763 2.378 -1.928 1.00 34.13 C ATOM 293 CG GLU A 19 -22.259 2.876 -0.581 1.00 12.15 C ATOM 294 CD GLU A 19 -22.122 1.835 0.513 1.00 22.31 C ATOM 295 OE1 GLU A 19 -21.375 0.855 0.310 1.00 41.01 O ATOM 296 OE2 GLU A 19 -22.762 2.000 1.573 1.00 42.42 O ATOM 0 H GLU A 19 -20.828 2.593 -4.235 1.00 44.31 H new ATOM 0 HA GLU A 19 -23.506 2.355 -3.186 1.00 61.32 H new ATOM 0 HB2 GLU A 19 -21.795 1.289 -1.938 1.00 34.13 H new ATOM 0 HB3 GLU A 19 -20.719 2.667 -2.051 1.00 34.13 H new ATOM 0 HG2 GLU A 19 -21.700 3.769 -0.300 1.00 12.15 H new ATOM 0 HG3 GLU A 19 -23.305 3.169 -0.669 1.00 12.15 H new ATOM 303 N HIS A 20 -22.071 5.259 -3.457 1.00 51.31 N ATOM 304 CA HIS A 20 -22.274 6.698 -3.326 1.00 23.22 C ATOM 305 C HIS A 20 -23.486 7.152 -4.133 1.00 70.54 C ATOM 306 O HIS A 20 -24.222 8.046 -3.717 1.00 41.21 O ATOM 307 CB HIS A 20 -21.027 7.454 -3.787 1.00 33.14 C ATOM 308 CG HIS A 20 -21.107 8.933 -3.562 1.00 65.51 C ATOM 309 ND1 HIS A 20 -21.940 9.760 -4.285 1.00 30.13 N ATOM 310 CD2 HIS A 20 -20.451 9.732 -2.688 1.00 34.42 C ATOM 311 CE1 HIS A 20 -21.793 11.004 -3.866 1.00 2.11 C ATOM 312 NE2 HIS A 20 -20.895 11.014 -2.897 1.00 14.12 N ATOM 0 H HIS A 20 -21.252 4.997 -4.005 1.00 51.31 H new ATOM 0 HA HIS A 20 -22.457 6.920 -2.275 1.00 23.22 H new ATOM 0 HB2 HIS A 20 -20.158 7.061 -3.260 1.00 33.14 H new ATOM 0 HB3 HIS A 20 -20.868 7.264 -4.849 1.00 33.14 H new ATOM 0 HD2 HIS A 20 -19.715 9.419 -1.962 1.00 34.42 H new ATOM 0 HE1 HIS A 20 -22.318 11.866 -4.250 1.00 2.11 H new ATOM 0 HE2 HIS A 20 -20.582 11.840 -2.387 1.00 14.12 H new ATOM 320 N SER A 21 -23.687 6.529 -5.290 1.00 70.05 N ATOM 321 CA SER A 21 -24.807 6.872 -6.159 1.00 13.14 C ATOM 322 C SER A 21 -26.076 6.145 -5.722 1.00 4.44 C ATOM 323 O SER A 21 -27.179 6.680 -5.829 1.00 51.45 O ATOM 324 CB SER A 21 -24.480 6.522 -7.611 1.00 71.34 C ATOM 325 OG SER A 21 -23.257 7.112 -8.015 1.00 41.23 O ATOM 0 H SER A 21 -23.089 5.784 -5.647 1.00 70.05 H new ATOM 0 HA SER A 21 -24.979 7.946 -6.082 1.00 13.14 H new ATOM 0 HB2 SER A 21 -24.419 5.439 -7.723 1.00 71.34 H new ATOM 0 HB3 SER A 21 -25.285 6.865 -8.261 1.00 71.34 H new ATOM 0 HG SER A 21 -22.509 6.563 -7.699 1.00 41.23 H new ATOM 331 N ARG A 22 -25.909 4.923 -5.228 1.00 32.31 N ATOM 332 CA ARG A 22 -27.040 4.121 -4.775 1.00 43.15 C ATOM 333 C ARG A 22 -27.838 4.862 -3.707 1.00 33.32 C ATOM 334 O ARG A 22 -29.069 4.848 -3.717 1.00 53.10 O ATOM 335 CB ARG A 22 -26.553 2.779 -4.225 1.00 40.21 C ATOM 336 CG ARG A 22 -27.570 1.659 -4.364 1.00 74.34 C ATOM 337 CD ARG A 22 -27.100 0.390 -3.670 1.00 72.14 C ATOM 338 NE ARG A 22 -26.787 0.620 -2.263 1.00 33.14 N ATOM 339 CZ ARG A 22 -26.037 -0.198 -1.533 1.00 62.44 C ATOM 340 NH1 ARG A 22 -25.525 -1.294 -2.076 1.00 64.25 N ATOM 341 NH2 ARG A 22 -25.797 0.079 -0.258 1.00 43.13 N ATOM 0 H ARG A 22 -25.002 4.466 -5.131 1.00 32.31 H new ATOM 0 HA ARG A 22 -27.691 3.940 -5.630 1.00 43.15 H new ATOM 0 HB2 ARG A 22 -25.638 2.494 -4.744 1.00 40.21 H new ATOM 0 HB3 ARG A 22 -26.298 2.898 -3.172 1.00 40.21 H new ATOM 0 HG2 ARG A 22 -28.522 1.976 -3.939 1.00 74.34 H new ATOM 0 HG3 ARG A 22 -27.745 1.454 -5.420 1.00 74.34 H new ATOM 0 HD2 ARG A 22 -27.873 -0.374 -3.749 1.00 72.14 H new ATOM 0 HD3 ARG A 22 -26.217 0.004 -4.179 1.00 72.14 H new ATOM 0 HE ARG A 22 -27.165 1.455 -1.816 1.00 33.14 H new ATOM 0 HH11 ARG A 22 -25.707 -1.510 -3.056 1.00 64.25 H new ATOM 0 HH12 ARG A 22 -24.949 -1.921 -1.514 1.00 64.25 H new ATOM 0 HH21 ARG A 22 -26.189 0.921 0.163 1.00 43.13 H new ATOM 0 HH22 ARG A 22 -25.221 -0.550 0.301 1.00 43.13 H new ATOM 355 N ARG A 23 -27.129 5.506 -2.786 1.00 52.52 N ATOM 356 CA ARG A 23 -27.772 6.251 -1.710 1.00 4.01 C ATOM 357 C ARG A 23 -28.697 7.327 -2.270 1.00 72.02 C ATOM 358 O ARG A 23 -29.685 7.702 -1.638 1.00 72.52 O ATOM 359 CB ARG A 23 -26.718 6.891 -0.804 1.00 20.10 C ATOM 360 CG ARG A 23 -27.224 8.107 -0.046 1.00 32.14 C ATOM 361 CD ARG A 23 -26.493 8.283 1.276 1.00 13.12 C ATOM 362 NE ARG A 23 -27.235 7.705 2.393 1.00 32.43 N ATOM 363 CZ ARG A 23 -28.359 8.223 2.877 1.00 45.33 C ATOM 364 NH1 ARG A 23 -28.867 9.326 2.343 1.00 21.53 N ATOM 365 NH2 ARG A 23 -28.976 7.639 3.895 1.00 30.14 N ATOM 0 H ARG A 23 -26.109 5.527 -2.763 1.00 52.52 H new ATOM 0 HA ARG A 23 -28.369 5.552 -1.125 1.00 4.01 H new ATOM 0 HB2 ARG A 23 -26.367 6.148 -0.088 1.00 20.10 H new ATOM 0 HB3 ARG A 23 -25.859 7.182 -1.409 1.00 20.10 H new ATOM 0 HG2 ARG A 23 -27.092 8.999 -0.658 1.00 32.14 H new ATOM 0 HG3 ARG A 23 -28.293 8.003 0.139 1.00 32.14 H new ATOM 0 HD2 ARG A 23 -25.511 7.815 1.212 1.00 13.12 H new ATOM 0 HD3 ARG A 23 -26.329 9.345 1.461 1.00 13.12 H new ATOM 0 HE ARG A 23 -26.870 6.856 2.826 1.00 32.43 H new ATOM 0 HH11 ARG A 23 -28.395 9.778 1.560 1.00 21.53 H new ATOM 0 HH12 ARG A 23 -29.730 9.722 2.716 1.00 21.53 H new ATOM 0 HH21 ARG A 23 -28.588 6.791 4.308 1.00 30.14 H new ATOM 0 HH22 ARG A 23 -29.839 8.038 4.265 1.00 30.14 H new ATOM 379 N PHE A 24 -28.370 7.821 -3.460 1.00 31.41 N ATOM 380 CA PHE A 24 -29.171 8.855 -4.105 1.00 61.40 C ATOM 381 C PHE A 24 -30.369 8.244 -4.826 1.00 32.12 C ATOM 382 O PHE A 24 -31.471 8.794 -4.801 1.00 3.12 O ATOM 383 CB PHE A 24 -28.316 9.648 -5.095 1.00 61.03 C ATOM 384 CG PHE A 24 -28.960 10.925 -5.554 1.00 44.10 C ATOM 385 CD1 PHE A 24 -30.038 10.900 -6.423 1.00 71.54 C ATOM 386 CD2 PHE A 24 -28.486 12.151 -5.116 1.00 43.43 C ATOM 387 CE1 PHE A 24 -30.633 12.073 -6.847 1.00 71.02 C ATOM 388 CE2 PHE A 24 -29.077 13.328 -5.536 1.00 62.03 C ATOM 389 CZ PHE A 24 -30.151 13.289 -6.404 1.00 21.22 C ATOM 0 H PHE A 24 -27.556 7.522 -3.997 1.00 31.41 H new ATOM 0 HA PHE A 24 -29.540 9.529 -3.332 1.00 61.40 H new ATOM 0 HB2 PHE A 24 -27.358 9.880 -4.631 1.00 61.03 H new ATOM 0 HB3 PHE A 24 -28.106 9.023 -5.963 1.00 61.03 H new ATOM 0 HD1 PHE A 24 -30.418 9.952 -6.774 1.00 71.54 H new ATOM 0 HD2 PHE A 24 -27.645 12.188 -4.439 1.00 43.43 H new ATOM 0 HE1 PHE A 24 -31.474 12.039 -7.524 1.00 71.02 H new ATOM 0 HE2 PHE A 24 -28.699 14.277 -5.186 1.00 62.03 H new ATOM 0 HZ PHE A 24 -30.613 14.207 -6.735 1.00 21.22 H new ATOM 399 N THR A 25 -30.146 7.102 -5.469 1.00 74.02 N ATOM 400 CA THR A 25 -31.206 6.416 -6.199 1.00 4.53 C ATOM 401 C THR A 25 -31.994 5.489 -5.281 1.00 64.32 C ATOM 402 O THR A 25 -33.087 5.828 -4.829 1.00 13.34 O ATOM 403 CB THR A 25 -30.639 5.598 -7.374 1.00 71.21 C ATOM 404 OG1 THR A 25 -31.681 5.297 -8.309 1.00 34.12 O ATOM 405 CG2 THR A 25 -30.007 4.306 -6.879 1.00 23.02 C ATOM 0 H THR A 25 -29.241 6.632 -5.499 1.00 74.02 H new ATOM 0 HA THR A 25 -31.871 7.186 -6.590 1.00 4.53 H new ATOM 0 HB THR A 25 -29.871 6.195 -7.866 1.00 71.21 H new ATOM 0 HG1 THR A 25 -31.312 4.778 -9.054 1.00 34.12 H new ATOM 0 HG21 THR A 25 -29.614 3.745 -7.727 1.00 23.02 H new ATOM 0 HG22 THR A 25 -29.195 4.539 -6.190 1.00 23.02 H new ATOM 0 HG23 THR A 25 -30.759 3.707 -6.365 1.00 23.02 H new TER 413 THR A 25