USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 356 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 Set 1.1: A 20 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.8!) USER MOD Set 1.2: A 27 GLN : amide:sc= -0.0293 K(o=-1.3,f=-2) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.245 K(o=-0.25,f=-2.4) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 ASN : amide:sc= -4.33! C(o=-4.3!,f=-15!) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -161:sc=-0.00848 (180deg=-0.206) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.54) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.673 F(o=-2.5,f=-0.67) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 25.523 -16.251 0.390 1.00 0.00 N ATOM 2 CA ARG A 1 24.236 -16.158 1.057 1.00 0.00 C ATOM 3 C ARG A 1 23.664 -14.747 0.916 1.00 0.00 C ATOM 4 O ARG A 1 23.534 -14.023 1.902 1.00 0.00 O ATOM 5 CB ARG A 1 24.360 -16.504 2.543 1.00 0.00 C ATOM 6 CG ARG A 1 24.296 -18.016 2.761 1.00 0.00 C ATOM 7 CD ARG A 1 24.540 -18.370 4.230 1.00 0.00 C ATOM 8 NE ARG A 1 24.025 -19.727 4.516 1.00 0.00 N ATOM 9 CZ ARG A 1 23.838 -20.219 5.760 1.00 0.00 C ATOM 10 NH1 ARG A 1 24.122 -19.466 6.844 1.00 0.00 N ATOM 11 NH2 ARG A 1 23.372 -21.446 5.900 1.00 0.00 N ATOM 0 H1 ARG A 1 25.899 -17.215 0.494 1.00 0.00 H new ATOM 0 H2 ARG A 1 25.407 -16.032 -0.620 1.00 0.00 H new ATOM 0 H3 ARG A 1 26.185 -15.573 0.818 1.00 0.00 H new ATOM 0 HA ARG A 1 23.565 -16.874 0.582 1.00 0.00 H new ATOM 0 HB2 ARG A 1 25.301 -16.116 2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 1 23.560 -16.018 3.101 1.00 0.00 H new ATOM 0 HG2 ARG A 1 23.321 -18.391 2.450 1.00 0.00 H new ATOM 0 HG3 ARG A 1 25.041 -18.509 2.136 1.00 0.00 H new ATOM 0 HD2 ARG A 1 25.606 -18.323 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.048 -17.642 4.875 1.00 0.00 H new ATOM 0 HE ARG A 1 23.797 -20.329 3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 1 24.481 -18.518 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.978 -19.845 7.780 1.00 0.00 H new ATOM 0 HH21 ARG A 1 23.159 -22.008 5.076 1.00 0.00 H new ATOM 0 HH22 ARG A 1 23.225 -21.832 6.832 1.00 0.00 H new ATOM 24 N GLN A 2 23.338 -14.396 -0.321 1.00 0.00 N ATOM 25 CA GLN A 2 22.783 -13.083 -0.604 1.00 0.00 C ATOM 26 C GLN A 2 21.300 -13.200 -0.961 1.00 0.00 C ATOM 27 O GLN A 2 20.871 -12.722 -2.011 1.00 0.00 O ATOM 28 CB GLN A 2 23.563 -12.388 -1.721 1.00 0.00 C ATOM 29 CG GLN A 2 25.000 -12.909 -1.793 1.00 0.00 C ATOM 30 CD GLN A 2 25.779 -12.546 -0.527 1.00 0.00 C ATOM 31 OE1 GLN A 2 25.303 -11.836 0.343 1.00 0.00 O ATOM 32 NE2 GLN A 2 26.999 -13.071 -0.473 1.00 0.00 N ATOM 0 H GLN A 2 23.448 -14.998 -1.137 1.00 0.00 H new ATOM 0 HA GLN A 2 22.873 -12.470 0.293 1.00 0.00 H new ATOM 0 HB2 GLN A 2 23.064 -12.554 -2.676 1.00 0.00 H new ATOM 0 HB3 GLN A 2 23.571 -11.312 -1.549 1.00 0.00 H new ATOM 0 HG2 GLN A 2 24.992 -13.991 -1.922 1.00 0.00 H new ATOM 0 HG3 GLN A 2 25.500 -12.488 -2.665 1.00 0.00 H new ATOM 0 HE21 GLN A 2 27.336 -13.657 -1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 2 27.598 -12.887 0.332 1.00 0.00 H new ATOM 41 N ILE A 3 20.557 -13.837 -0.068 1.00 0.00 N ATOM 42 CA ILE A 3 19.131 -14.022 -0.277 1.00 0.00 C ATOM 43 C ILE A 3 18.362 -12.981 0.539 1.00 0.00 C ATOM 44 O ILE A 3 17.138 -13.045 0.637 1.00 0.00 O ATOM 45 CB ILE A 3 18.728 -15.465 0.032 1.00 0.00 C ATOM 46 CG1 ILE A 3 19.961 -16.360 0.184 1.00 0.00 C ATOM 47 CG2 ILE A 3 17.757 -16.000 -1.022 1.00 0.00 C ATOM 48 CD1 ILE A 3 20.512 -16.297 1.610 1.00 0.00 C ATOM 0 H ILE A 3 20.916 -14.231 0.802 1.00 0.00 H new ATOM 0 HA ILE A 3 18.875 -13.861 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 3 18.204 -15.476 0.988 1.00 0.00 H new ATOM 0 HG12 ILE A 3 19.701 -17.389 -0.064 1.00 0.00 H new ATOM 0 HG13 ILE A 3 20.731 -16.047 -0.521 1.00 0.00 H new ATOM 0 HG21 ILE A 3 17.486 -17.027 -0.779 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.859 -15.382 -1.037 1.00 0.00 H new ATOM 0 HG23 ILE A 3 18.233 -15.972 -2.002 1.00 0.00 H new ATOM 0 HD11 ILE A 3 21.387 -16.942 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 3 20.794 -15.271 1.846 1.00 0.00 H new ATOM 0 HD13 ILE A 3 19.748 -16.634 2.311 1.00 0.00 H new ATOM 60 N LYS A 4 19.112 -12.045 1.103 1.00 0.00 N ATOM 61 CA LYS A 4 18.515 -10.992 1.906 1.00 0.00 C ATOM 62 C LYS A 4 18.578 -9.671 1.136 1.00 0.00 C ATOM 63 O LYS A 4 18.451 -8.599 1.725 1.00 0.00 O ATOM 64 CB LYS A 4 19.175 -10.931 3.286 1.00 0.00 C ATOM 65 CG LYS A 4 18.234 -10.306 4.317 1.00 0.00 C ATOM 66 CD LYS A 4 18.983 -9.963 5.606 1.00 0.00 C ATOM 67 CE LYS A 4 18.523 -8.615 6.166 1.00 0.00 C ATOM 68 NZ LYS A 4 17.591 -8.815 7.298 1.00 0.00 N ATOM 0 H LYS A 4 20.127 -11.994 1.020 1.00 0.00 H new ATOM 0 HA LYS A 4 17.462 -11.204 2.090 1.00 0.00 H new ATOM 0 HB2 LYS A 4 19.453 -11.936 3.605 1.00 0.00 H new ATOM 0 HB3 LYS A 4 20.095 -10.349 3.228 1.00 0.00 H new ATOM 0 HG2 LYS A 4 17.783 -9.404 3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 4 17.420 -10.997 4.538 1.00 0.00 H new ATOM 0 HD2 LYS A 4 18.816 -10.745 6.347 1.00 0.00 H new ATOM 0 HD3 LYS A 4 20.055 -9.933 5.411 1.00 0.00 H new ATOM 0 HE2 LYS A 4 19.387 -8.038 6.496 1.00 0.00 H new ATOM 0 HE3 LYS A 4 18.034 -8.037 5.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 17.289 -7.891 7.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 16.759 -9.347 6.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 18.070 -9.348 8.052 1.00 0.00 H new ATOM 81 N ILE A 5 18.774 -9.793 -0.169 1.00 0.00 N ATOM 82 CA ILE A 5 18.855 -8.622 -1.026 1.00 0.00 C ATOM 83 C ILE A 5 17.464 -8.302 -1.577 1.00 0.00 C ATOM 84 O ILE A 5 17.338 -7.707 -2.645 1.00 0.00 O ATOM 85 CB ILE A 5 19.914 -8.826 -2.111 1.00 0.00 C ATOM 86 CG1 ILE A 5 21.176 -9.469 -1.531 1.00 0.00 C ATOM 87 CG2 ILE A 5 20.220 -7.510 -2.831 1.00 0.00 C ATOM 88 CD1 ILE A 5 22.256 -9.622 -2.605 1.00 0.00 C ATOM 0 H ILE A 5 18.879 -10.684 -0.654 1.00 0.00 H new ATOM 0 HA ILE A 5 19.180 -7.752 -0.455 1.00 0.00 H new ATOM 0 HB ILE A 5 19.514 -9.515 -2.855 1.00 0.00 H new ATOM 0 HG12 ILE A 5 21.556 -8.858 -0.712 1.00 0.00 H new ATOM 0 HG13 ILE A 5 20.932 -10.446 -1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.976 -7.682 -3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 5 19.311 -7.130 -3.297 1.00 0.00 H new ATOM 0 HG23 ILE A 5 20.592 -6.780 -2.112 1.00 0.00 H new ATOM 0 HD11 ILE A 5 23.142 -10.081 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 5 21.881 -10.253 -3.411 1.00 0.00 H new ATOM 0 HD13 ILE A 5 22.515 -8.641 -3.003 1.00 0.00 H new ATOM 100 N TRP A 6 16.455 -8.712 -0.823 1.00 0.00 N ATOM 101 CA TRP A 6 15.078 -8.476 -1.223 1.00 0.00 C ATOM 102 C TRP A 6 14.519 -7.351 -0.349 1.00 0.00 C ATOM 103 O TRP A 6 14.996 -7.128 0.762 1.00 0.00 O ATOM 104 CB TRP A 6 14.255 -9.763 -1.139 1.00 0.00 C ATOM 105 CG TRP A 6 15.040 -11.028 -1.492 1.00 0.00 C ATOM 106 CD1 TRP A 6 15.008 -12.217 -0.875 1.00 0.00 C ATOM 107 CD2 TRP A 6 15.980 -11.183 -2.576 1.00 0.00 C ATOM 108 NE1 TRP A 6 15.856 -13.123 -1.479 1.00 0.00 N ATOM 109 CE2 TRP A 6 16.466 -12.474 -2.547 1.00 0.00 C ATOM 110 CE3 TRP A 6 16.405 -10.261 -3.550 1.00 0.00 C ATOM 111 CZ2 TRP A 6 17.403 -12.961 -3.466 1.00 0.00 C ATOM 112 CZ3 TRP A 6 17.342 -10.764 -4.461 1.00 0.00 C ATOM 113 CH2 TRP A 6 17.841 -12.061 -4.445 1.00 0.00 C ATOM 0 H TRP A 6 16.563 -9.206 0.063 1.00 0.00 H new ATOM 0 HA TRP A 6 15.027 -8.165 -2.266 1.00 0.00 H new ATOM 0 HB2 TRP A 6 13.859 -9.864 -0.128 1.00 0.00 H new ATOM 0 HB3 TRP A 6 13.400 -9.680 -1.810 1.00 0.00 H new ATOM 0 HD1 TRP A 6 14.396 -12.439 -0.013 1.00 0.00 H new ATOM 0 HE1 TRP A 6 16.007 -14.091 -1.194 1.00 0.00 H new ATOM 0 HE3 TRP A 6 16.038 -9.246 -3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 17.768 -13.976 -3.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 17.702 -10.097 -5.230 1.00 0.00 H new ATOM 0 HH2 TRP A 6 18.563 -12.373 -5.185 1.00 0.00 H new ATOM 124 N PHE A 7 13.515 -6.673 -0.885 1.00 0.00 N ATOM 125 CA PHE A 7 12.885 -5.577 -0.169 1.00 0.00 C ATOM 126 C PHE A 7 13.781 -4.336 -0.167 1.00 0.00 C ATOM 127 O PHE A 7 13.366 -3.267 0.275 1.00 0.00 O ATOM 128 CB PHE A 7 12.678 -6.045 1.272 1.00 0.00 C ATOM 129 CG PHE A 7 11.420 -5.479 1.936 1.00 0.00 C ATOM 130 CD1 PHE A 7 10.203 -5.672 1.361 1.00 0.00 C ATOM 131 CD2 PHE A 7 11.521 -4.783 3.100 1.00 0.00 C ATOM 132 CE1 PHE A 7 9.036 -5.146 1.977 1.00 0.00 C ATOM 133 CE2 PHE A 7 10.354 -4.258 3.716 1.00 0.00 C ATOM 134 CZ PHE A 7 9.136 -4.451 3.141 1.00 0.00 C ATOM 0 H PHE A 7 13.122 -6.862 -1.807 1.00 0.00 H new ATOM 0 HA PHE A 7 11.943 -5.311 -0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 7 12.625 -7.134 1.286 1.00 0.00 H new ATOM 0 HB3 PHE A 7 13.548 -5.761 1.864 1.00 0.00 H new ATOM 0 HD1 PHE A 7 10.124 -6.225 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.488 -4.630 3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 7 8.069 -5.298 1.520 1.00 0.00 H new ATOM 0 HE2 PHE A 7 10.433 -3.706 4.641 1.00 0.00 H new ATOM 0 HZ PHE A 7 8.248 -4.052 3.609 1.00 0.00 H new ATOM 144 N GLN A 8 14.995 -4.523 -0.665 1.00 0.00 N ATOM 145 CA GLN A 8 15.954 -3.432 -0.725 1.00 0.00 C ATOM 146 C GLN A 8 16.916 -3.637 -1.897 1.00 0.00 C ATOM 147 O GLN A 8 17.977 -3.015 -1.950 1.00 0.00 O ATOM 148 CB GLN A 8 16.717 -3.299 0.594 1.00 0.00 C ATOM 149 CG GLN A 8 16.431 -1.951 1.258 1.00 0.00 C ATOM 150 CD GLN A 8 17.060 -1.882 2.652 1.00 0.00 C ATOM 151 OE1 GLN A 8 16.491 -2.316 3.640 1.00 0.00 O ATOM 152 NE2 GLN A 8 18.264 -1.316 2.676 1.00 0.00 N ATOM 0 H GLN A 8 15.336 -5.412 -1.030 1.00 0.00 H new ATOM 0 HA GLN A 8 15.408 -2.502 -0.885 1.00 0.00 H new ATOM 0 HB2 GLN A 8 16.432 -4.108 1.267 1.00 0.00 H new ATOM 0 HB3 GLN A 8 17.787 -3.399 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 8 16.824 -1.145 0.638 1.00 0.00 H new ATOM 0 HG3 GLN A 8 15.354 -1.800 1.333 1.00 0.00 H new ATOM 0 HE21 GLN A 8 18.684 -0.973 1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 8 18.767 -1.225 3.559 1.00 0.00 H new ATOM 161 N ASN A 9 16.513 -4.510 -2.808 1.00 0.00 N ATOM 162 CA ASN A 9 17.325 -4.804 -3.976 1.00 0.00 C ATOM 163 C ASN A 9 17.506 -3.528 -4.800 1.00 0.00 C ATOM 164 O ASN A 9 18.605 -2.979 -4.870 1.00 0.00 O ATOM 165 CB ASN A 9 16.653 -5.851 -4.866 1.00 0.00 C ATOM 166 CG ASN A 9 17.695 -6.668 -5.634 1.00 0.00 C ATOM 167 OD1 ASN A 9 17.910 -6.487 -6.821 1.00 0.00 O ATOM 168 ND2 ASN A 9 18.326 -7.574 -4.892 1.00 0.00 N ATOM 0 H ASN A 9 15.633 -5.024 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 9 18.285 -5.188 -3.631 1.00 0.00 H new ATOM 0 HB2 ASN A 9 16.043 -6.516 -4.254 1.00 0.00 H new ATOM 0 HB3 ASN A 9 15.981 -5.359 -5.569 1.00 0.00 H new ATOM 0 HD21 ASN A 9 19.039 -8.170 -5.312 1.00 0.00 H new ATOM 0 HD22 ASN A 9 18.097 -7.673 -3.903 1.00 0.00 H new ATOM 175 N ARG A 10 16.411 -3.092 -5.405 1.00 0.00 N ATOM 176 CA ARG A 10 16.433 -1.891 -6.223 1.00 0.00 C ATOM 177 C ARG A 10 15.031 -1.580 -6.748 1.00 0.00 C ATOM 178 O ARG A 10 14.881 -1.017 -7.832 1.00 0.00 O ATOM 179 CB ARG A 10 17.391 -2.049 -7.405 1.00 0.00 C ATOM 180 CG ARG A 10 17.455 -3.506 -7.869 1.00 0.00 C ATOM 181 CD ARG A 10 16.052 -4.075 -8.085 1.00 0.00 C ATOM 182 NE ARG A 10 16.122 -5.544 -8.257 1.00 0.00 N ATOM 183 CZ ARG A 10 15.252 -6.261 -8.999 1.00 0.00 C ATOM 184 NH1 ARG A 10 14.236 -5.651 -9.645 1.00 0.00 N ATOM 185 NH2 ARG A 10 15.409 -7.569 -9.083 1.00 0.00 N ATOM 0 H ARG A 10 15.501 -3.550 -5.345 1.00 0.00 H new ATOM 0 HA ARG A 10 16.779 -1.069 -5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 10 17.064 -1.415 -8.229 1.00 0.00 H new ATOM 0 HB3 ARG A 10 18.387 -1.711 -7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 10 18.024 -3.571 -8.796 1.00 0.00 H new ATOM 0 HG3 ARG A 10 17.984 -4.105 -7.127 1.00 0.00 H new ATOM 0 HD2 ARG A 10 15.416 -3.830 -7.234 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.597 -3.619 -8.964 1.00 0.00 H new ATOM 0 HE ARG A 10 16.875 -6.045 -7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 10 14.121 -4.640 -9.575 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.583 -6.201 -10.203 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.179 -8.023 -8.591 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.760 -8.126 -9.640 1.00 0.00 H new ATOM 198 N ARG A 11 14.039 -1.958 -5.955 1.00 0.00 N ATOM 199 CA ARG A 11 12.654 -1.726 -6.327 1.00 0.00 C ATOM 200 C ARG A 11 11.718 -2.231 -5.227 1.00 0.00 C ATOM 201 O ARG A 11 10.668 -1.638 -4.980 1.00 0.00 O ATOM 202 CB ARG A 11 12.311 -2.428 -7.641 1.00 0.00 C ATOM 203 CG ARG A 11 11.100 -1.776 -8.313 1.00 0.00 C ATOM 204 CD ARG A 11 11.382 -1.489 -9.789 1.00 0.00 C ATOM 205 NE ARG A 11 10.806 -2.561 -10.633 1.00 0.00 N ATOM 206 CZ ARG A 11 11.138 -2.769 -11.924 1.00 0.00 C ATOM 207 NH1 ARG A 11 12.048 -1.979 -12.533 1.00 0.00 N ATOM 208 NH2 ARG A 11 10.560 -3.756 -12.582 1.00 0.00 N ATOM 0 H ARG A 11 14.167 -2.423 -5.056 1.00 0.00 H new ATOM 0 HA ARG A 11 12.521 -0.652 -6.458 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.169 -2.389 -8.313 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.103 -3.481 -7.451 1.00 0.00 H new ATOM 0 HG2 ARG A 11 10.234 -2.432 -8.225 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.850 -0.848 -7.799 1.00 0.00 H new ATOM 0 HD2 ARG A 11 10.955 -0.526 -10.069 1.00 0.00 H new ATOM 0 HD3 ARG A 11 12.457 -1.422 -9.956 1.00 0.00 H new ATOM 0 HE ARG A 11 10.115 -3.181 -10.212 1.00 0.00 H new ATOM 0 HH11 ARG A 11 12.490 -1.218 -12.017 1.00 0.00 H new ATOM 0 HH12 ARG A 11 12.294 -2.143 -13.509 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.874 -4.348 -12.114 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.800 -3.927 -13.559 1.00 0.00 H new ATOM 221 N MET A 12 12.131 -3.320 -4.596 1.00 0.00 N ATOM 222 CA MET A 12 11.342 -3.911 -3.529 1.00 0.00 C ATOM 223 C MET A 12 11.398 -3.051 -2.265 1.00 0.00 C ATOM 224 O MET A 12 10.845 -3.424 -1.231 1.00 0.00 O ATOM 225 CB MET A 12 11.873 -5.312 -3.216 1.00 0.00 C ATOM 226 CG MET A 12 11.922 -6.174 -4.480 1.00 0.00 C ATOM 227 SD MET A 12 13.597 -6.266 -5.091 1.00 0.00 S ATOM 228 CE MET A 12 13.646 -7.976 -5.600 1.00 0.00 C ATOM 0 H MET A 12 13.002 -3.809 -4.803 1.00 0.00 H new ATOM 0 HA MET A 12 10.305 -3.971 -3.860 1.00 0.00 H new ATOM 0 HB2 MET A 12 12.870 -5.239 -2.783 1.00 0.00 H new ATOM 0 HB3 MET A 12 11.236 -5.788 -2.471 1.00 0.00 H new ATOM 0 HG2 MET A 12 11.550 -7.175 -4.262 1.00 0.00 H new ATOM 0 HG3 MET A 12 11.270 -5.751 -5.244 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.630 -8.206 -6.009 1.00 0.00 H new ATOM 0 HE2 MET A 12 13.452 -8.617 -4.740 1.00 0.00 H new ATOM 0 HE3 MET A 12 12.886 -8.151 -6.362 1.00 0.00 H new ATOM 238 N LYS A 13 12.069 -1.915 -2.390 1.00 0.00 N ATOM 239 CA LYS A 13 12.204 -0.999 -1.271 1.00 0.00 C ATOM 240 C LYS A 13 11.049 0.005 -1.297 1.00 0.00 C ATOM 241 O LYS A 13 10.211 0.018 -0.397 1.00 0.00 O ATOM 242 CB LYS A 13 13.588 -0.345 -1.277 1.00 0.00 C ATOM 243 CG LYS A 13 14.024 0.027 0.142 1.00 0.00 C ATOM 244 CD LYS A 13 13.570 1.443 0.502 1.00 0.00 C ATOM 245 CE LYS A 13 13.483 1.622 2.019 1.00 0.00 C ATOM 246 NZ LYS A 13 12.307 0.904 2.558 1.00 0.00 N ATOM 0 H LYS A 13 12.525 -1.609 -3.249 1.00 0.00 H new ATOM 0 HA LYS A 13 12.136 -1.539 -0.327 1.00 0.00 H new ATOM 0 HB2 LYS A 13 14.315 -1.027 -1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 13 13.570 0.548 -1.902 1.00 0.00 H new ATOM 0 HG2 LYS A 13 13.605 -0.685 0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 13 15.109 -0.042 0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.268 2.169 0.086 1.00 0.00 H new ATOM 0 HD3 LYS A 13 12.597 1.642 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.392 1.247 2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 13 13.413 2.682 2.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.071 1.281 3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.497 1.036 1.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 12.525 -0.110 2.636 1.00 0.00 H new ATOM 259 N TRP A 14 11.042 0.823 -2.340 1.00 0.00 N ATOM 260 CA TRP A 14 10.004 1.828 -2.495 1.00 0.00 C ATOM 261 C TRP A 14 8.893 1.230 -3.361 1.00 0.00 C ATOM 262 O TRP A 14 8.396 1.883 -4.277 1.00 0.00 O ATOM 263 CB TRP A 14 10.579 3.124 -3.071 1.00 0.00 C ATOM 264 CG TRP A 14 12.094 3.259 -2.910 1.00 0.00 C ATOM 265 CD1 TRP A 14 12.766 4.002 -2.021 1.00 0.00 C ATOM 266 CD2 TRP A 14 13.105 2.598 -3.701 1.00 0.00 C ATOM 267 NE1 TRP A 14 14.131 3.870 -2.181 1.00 0.00 N ATOM 268 CE2 TRP A 14 14.343 2.989 -3.235 1.00 0.00 C ATOM 269 CE3 TRP A 14 12.976 1.700 -4.776 1.00 0.00 C ATOM 270 CZ2 TRP A 14 15.547 2.532 -3.783 1.00 0.00 C ATOM 271 CZ3 TRP A 14 14.189 1.252 -5.311 1.00 0.00 C ATOM 272 CH2 TRP A 14 15.444 1.636 -4.853 1.00 0.00 C ATOM 0 H TRP A 14 11.738 0.810 -3.085 1.00 0.00 H new ATOM 0 HA TRP A 14 9.582 2.101 -1.528 1.00 0.00 H new ATOM 0 HB2 TRP A 14 10.330 3.180 -4.131 1.00 0.00 H new ATOM 0 HB3 TRP A 14 10.096 3.971 -2.585 1.00 0.00 H new ATOM 0 HD1 TRP A 14 12.299 4.626 -1.273 1.00 0.00 H new ATOM 0 HE1 TRP A 14 14.851 4.334 -1.628 1.00 0.00 H new ATOM 0 HE3 TRP A 14 12.017 1.382 -5.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 16.504 2.854 -3.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 14.147 0.559 -6.138 1.00 0.00 H new ATOM 0 HH2 TRP A 14 16.335 1.245 -5.321 1.00 0.00 H new ATOM 283 N LYS A 15 8.535 -0.005 -3.039 1.00 0.00 N ATOM 284 CA LYS A 15 7.493 -0.697 -3.775 1.00 0.00 C ATOM 285 C LYS A 15 6.368 0.286 -4.105 1.00 0.00 C ATOM 286 O LYS A 15 6.302 0.809 -5.217 1.00 0.00 O ATOM 287 CB LYS A 15 7.022 -1.932 -3.004 1.00 0.00 C ATOM 288 CG LYS A 15 7.688 -3.201 -3.541 1.00 0.00 C ATOM 289 CD LYS A 15 8.044 -4.158 -2.402 1.00 0.00 C ATOM 290 CE LYS A 15 7.409 -5.533 -2.623 1.00 0.00 C ATOM 291 NZ LYS A 15 8.224 -6.336 -3.562 1.00 0.00 N ATOM 0 H LYS A 15 8.949 -0.543 -2.278 1.00 0.00 H new ATOM 0 HA LYS A 15 7.881 -1.069 -4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 15 7.255 -1.815 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.939 -2.024 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.018 -3.698 -4.243 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.590 -2.937 -4.094 1.00 0.00 H new ATOM 0 HD2 LYS A 15 9.127 -4.260 -2.333 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.702 -3.744 -1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.320 -6.056 -1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.400 -5.415 -3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 7.779 -7.266 -3.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.288 -5.843 -4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.179 -6.464 -3.171 1.00 0.00 H new ATOM 304 N LYS A 16 5.511 0.508 -3.120 1.00 0.00 N ATOM 305 CA LYS A 16 4.392 1.419 -3.293 1.00 0.00 C ATOM 306 C LYS A 16 3.197 0.651 -3.863 1.00 0.00 C ATOM 307 O LYS A 16 2.070 0.815 -3.396 1.00 0.00 O ATOM 308 CB LYS A 16 4.808 2.624 -4.137 1.00 0.00 C ATOM 309 CG LYS A 16 3.962 3.852 -3.796 1.00 0.00 C ATOM 310 CD LYS A 16 4.224 4.991 -4.784 1.00 0.00 C ATOM 311 CE LYS A 16 3.513 4.737 -6.115 1.00 0.00 C ATOM 312 NZ LYS A 16 2.397 5.692 -6.298 1.00 0.00 N ATOM 0 H LYS A 16 5.569 0.073 -2.199 1.00 0.00 H new ATOM 0 HA LYS A 16 4.080 1.826 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.862 2.845 -3.966 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.700 2.386 -5.195 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.905 3.586 -3.814 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.190 4.185 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.880 5.933 -4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.296 5.091 -4.954 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.222 4.835 -6.937 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.133 3.716 -6.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.926 5.505 -7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.713 5.579 -5.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.767 6.664 -6.294 1.00 0.00 H new ATOM 325 N ARG A 17 3.484 -0.169 -4.862 1.00 0.00 N ATOM 326 CA ARG A 17 2.448 -0.962 -5.501 1.00 0.00 C ATOM 327 C ARG A 17 2.104 -2.179 -4.640 1.00 0.00 C ATOM 328 O ARG A 17 1.033 -2.766 -4.786 1.00 0.00 O ATOM 329 CB ARG A 17 2.892 -1.435 -6.886 1.00 0.00 C ATOM 330 CG ARG A 17 2.285 -0.560 -7.985 1.00 0.00 C ATOM 331 CD ARG A 17 0.859 -1.005 -8.316 1.00 0.00 C ATOM 332 NE ARG A 17 0.783 -1.452 -9.724 1.00 0.00 N ATOM 333 CZ ARG A 17 -0.350 -1.450 -10.459 1.00 0.00 C ATOM 334 NH1 ARG A 17 -1.512 -1.021 -9.924 1.00 0.00 N ATOM 335 NH2 ARG A 17 -0.303 -1.873 -11.708 1.00 0.00 N ATOM 0 H ARG A 17 4.420 -0.302 -5.245 1.00 0.00 H new ATOM 0 HA ARG A 17 1.567 -0.330 -5.611 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.980 -1.406 -6.953 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.591 -2.472 -7.034 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.279 0.482 -7.664 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.904 -0.614 -8.881 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.559 -1.815 -7.652 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.164 -0.182 -8.149 1.00 0.00 H new ATOM 0 HE ARG A 17 1.640 -1.782 -10.168 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.539 -0.695 -8.958 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.363 -1.023 -10.486 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.580 -2.195 -12.105 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.150 -1.878 -12.277 1.00 0.00 H new ATOM 348 N VAL A 18 3.034 -2.522 -3.759 1.00 0.00 N ATOM 349 CA VAL A 18 2.842 -3.658 -2.874 1.00 0.00 C ATOM 350 C VAL A 18 1.684 -3.367 -1.919 1.00 0.00 C ATOM 351 O VAL A 18 0.749 -4.159 -1.810 1.00 0.00 O ATOM 352 CB VAL A 18 4.150 -3.982 -2.148 1.00 0.00 C ATOM 353 CG1 VAL A 18 4.525 -2.864 -1.172 1.00 0.00 C ATOM 354 CG2 VAL A 18 4.058 -5.329 -1.428 1.00 0.00 C ATOM 0 H VAL A 18 3.921 -2.033 -3.640 1.00 0.00 H new ATOM 0 HA VAL A 18 2.574 -4.546 -3.446 1.00 0.00 H new ATOM 0 HB VAL A 18 4.940 -4.055 -2.896 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.458 -3.118 -0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.651 -1.930 -1.720 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.734 -2.747 -0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.000 -5.535 -0.920 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.251 -5.296 -0.696 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.857 -6.117 -2.154 1.00 0.00 H new ATOM 364 N PHE A 19 1.782 -2.227 -1.251 1.00 0.00 N ATOM 365 CA PHE A 19 0.754 -1.821 -0.309 1.00 0.00 C ATOM 366 C PHE A 19 -0.636 -1.907 -0.942 1.00 0.00 C ATOM 367 O PHE A 19 -1.641 -1.980 -0.236 1.00 0.00 O ATOM 368 CB PHE A 19 1.040 -0.365 0.065 1.00 0.00 C ATOM 369 CG PHE A 19 2.499 -0.094 0.441 1.00 0.00 C ATOM 370 CD1 PHE A 19 3.233 -1.059 1.056 1.00 0.00 C ATOM 371 CD2 PHE A 19 3.060 1.112 0.160 1.00 0.00 C ATOM 372 CE1 PHE A 19 4.586 -0.808 1.405 1.00 0.00 C ATOM 373 CE2 PHE A 19 4.414 1.364 0.509 1.00 0.00 C ATOM 374 CZ PHE A 19 5.148 0.398 1.123 1.00 0.00 C ATOM 0 H PHE A 19 2.558 -1.572 -1.344 1.00 0.00 H new ATOM 0 HA PHE A 19 0.769 -2.476 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.767 0.275 -0.774 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.401 -0.083 0.902 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.787 -2.017 1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.477 1.878 -0.328 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.169 -1.574 1.894 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.860 2.322 0.287 1.00 0.00 H new ATOM 0 HZ PHE A 19 6.178 0.588 1.387 1.00 0.00 H new ATOM 384 N ASN A 20 -0.649 -1.898 -2.267 1.00 0.00 N ATOM 385 CA ASN A 20 -1.899 -1.976 -3.003 1.00 0.00 C ATOM 386 C ASN A 20 -2.572 -3.320 -2.718 1.00 0.00 C ATOM 387 O ASN A 20 -3.669 -3.362 -2.162 1.00 0.00 O ATOM 388 CB ASN A 20 -1.656 -1.879 -4.511 1.00 0.00 C ATOM 389 CG ASN A 20 -2.923 -1.429 -5.242 1.00 0.00 C ATOM 390 OD1 ASN A 20 -4.001 -1.345 -4.678 1.00 0.00 O ATOM 391 ND2 ASN A 20 -2.733 -1.143 -6.527 1.00 0.00 N ATOM 0 H ASN A 20 0.186 -1.838 -2.850 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.530 -1.146 -2.684 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.848 -1.174 -4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.335 -2.848 -4.894 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.516 -0.832 -7.102 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.804 -1.234 -6.938 1.00 0.00 H new ATOM 398 N ASP A 21 -1.887 -4.384 -3.111 1.00 0.00 N ATOM 399 CA ASP A 21 -2.405 -5.725 -2.903 1.00 0.00 C ATOM 400 C ASP A 21 -1.849 -6.284 -1.593 1.00 0.00 C ATOM 401 O ASP A 21 -2.034 -7.462 -1.288 1.00 0.00 O ATOM 402 CB ASP A 21 -1.979 -6.661 -4.036 1.00 0.00 C ATOM 403 CG ASP A 21 -2.312 -6.165 -5.444 1.00 0.00 C ATOM 404 OD1 ASP A 21 -2.571 -4.970 -5.656 1.00 0.00 O ATOM 405 OD2 ASP A 21 -2.296 -7.073 -6.361 1.00 0.00 O ATOM 0 H ASP A 21 -0.978 -4.344 -3.572 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.493 -5.666 -2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.903 -6.822 -3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.456 -7.629 -3.886 1.00 0.00 H new ATOM 411 N ALA A 22 -1.180 -5.415 -0.851 1.00 0.00 N ATOM 412 CA ALA A 22 -0.596 -5.808 0.420 1.00 0.00 C ATOM 413 C ALA A 22 -1.569 -6.727 1.161 1.00 0.00 C ATOM 414 O ALA A 22 -1.177 -7.788 1.645 1.00 0.00 O ATOM 415 CB ALA A 22 -0.245 -4.557 1.229 1.00 0.00 C ATOM 0 H ALA A 22 -1.029 -4.439 -1.106 1.00 0.00 H new ATOM 0 HA ALA A 22 0.328 -6.365 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.193 -4.851 2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 22 0.471 -3.952 0.672 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.149 -3.975 1.409 1.00 0.00 H new ATOM 421 N ARG A 23 -2.817 -6.287 1.225 1.00 0.00 N ATOM 422 CA ARG A 23 -3.848 -7.058 1.898 1.00 0.00 C ATOM 423 C ARG A 23 -5.126 -6.229 2.033 1.00 0.00 C ATOM 424 O ARG A 23 -5.745 -6.204 3.097 1.00 0.00 O ATOM 425 CB ARG A 23 -3.386 -7.500 3.289 1.00 0.00 C ATOM 426 CG ARG A 23 -3.591 -9.003 3.482 1.00 0.00 C ATOM 427 CD ARG A 23 -2.342 -9.785 3.069 1.00 0.00 C ATOM 428 NE ARG A 23 -2.361 -11.131 3.685 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.221 -12.111 3.336 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.143 -11.903 2.372 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.148 -13.276 3.953 1.00 0.00 N ATOM 0 H ARG A 23 -3.137 -5.407 0.822 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.047 -7.944 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.333 -7.253 3.422 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.940 -6.953 4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.825 -9.210 4.526 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.445 -9.336 2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.301 -9.873 1.983 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -1.447 -9.247 3.379 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.682 -11.330 4.419 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.194 -11.000 1.901 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.789 -12.649 2.115 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.449 -13.425 4.681 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.790 -14.027 3.702 1.00 0.00 H new ATOM 444 N ASP A 24 -5.484 -5.569 0.941 1.00 0.00 N ATOM 445 CA ASP A 24 -6.678 -4.742 0.924 1.00 0.00 C ATOM 446 C ASP A 24 -7.652 -5.281 -0.126 1.00 0.00 C ATOM 447 O ASP A 24 -8.840 -5.442 0.148 1.00 0.00 O ATOM 448 CB ASP A 24 -6.340 -3.295 0.559 1.00 0.00 C ATOM 449 CG ASP A 24 -6.430 -2.298 1.716 1.00 0.00 C ATOM 450 OD1 ASP A 24 -7.302 -2.412 2.591 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.545 -1.360 1.696 1.00 0.00 O ATOM 0 H ASP A 24 -4.968 -5.590 0.062 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.121 -4.768 1.920 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.329 -3.266 0.152 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.013 -2.970 -0.234 1.00 0.00 H new ATOM 457 N ILE A 25 -7.112 -5.542 -1.308 1.00 0.00 N ATOM 458 CA ILE A 25 -7.918 -6.059 -2.401 1.00 0.00 C ATOM 459 C ILE A 25 -8.461 -4.890 -3.225 1.00 0.00 C ATOM 460 O ILE A 25 -8.757 -5.045 -4.409 1.00 0.00 O ATOM 461 CB ILE A 25 -9.007 -6.993 -1.868 1.00 0.00 C ATOM 462 CG1 ILE A 25 -8.953 -8.352 -2.570 1.00 0.00 C ATOM 463 CG2 ILE A 25 -10.388 -6.344 -1.979 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.161 -9.365 -1.744 1.00 0.00 C ATOM 0 H ILE A 25 -6.126 -5.405 -1.532 1.00 0.00 H new ATOM 0 HA ILE A 25 -7.308 -6.666 -3.070 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.819 -7.169 -0.809 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.965 -8.722 -2.732 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -8.494 -8.240 -3.552 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -11.144 -7.028 -1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -10.404 -5.421 -1.399 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.601 -6.119 -3.024 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -8.138 -10.322 -2.266 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -7.142 -9.004 -1.604 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -8.637 -9.493 -0.772 1.00 0.00 H new ATOM 476 N ILE A 26 -8.575 -3.745 -2.567 1.00 0.00 N ATOM 477 CA ILE A 26 -9.077 -2.551 -3.224 1.00 0.00 C ATOM 478 C ILE A 26 -8.256 -1.342 -2.770 1.00 0.00 C ATOM 479 O ILE A 26 -8.717 -0.205 -2.863 1.00 0.00 O ATOM 480 CB ILE A 26 -10.580 -2.398 -2.985 1.00 0.00 C ATOM 481 CG1 ILE A 26 -11.360 -3.535 -3.650 1.00 0.00 C ATOM 482 CG2 ILE A 26 -11.072 -1.023 -3.440 1.00 0.00 C ATOM 483 CD1 ILE A 26 -12.286 -4.226 -2.647 1.00 0.00 C ATOM 0 H ILE A 26 -8.328 -3.620 -1.585 1.00 0.00 H new ATOM 0 HA ILE A 26 -8.957 -2.632 -4.304 1.00 0.00 H new ATOM 0 HB ILE A 26 -10.763 -2.466 -1.913 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -11.947 -3.141 -4.480 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.664 -4.262 -4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -12.144 -0.942 -3.258 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.549 -0.246 -2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.874 -0.900 -4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.828 -5.029 -3.146 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -11.694 -4.640 -1.831 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.997 -3.502 -2.249 1.00 0.00 H new ATOM 495 N GLN A 27 -7.055 -1.628 -2.291 1.00 0.00 N ATOM 496 CA GLN A 27 -6.166 -0.578 -1.822 1.00 0.00 C ATOM 497 C GLN A 27 -6.731 0.070 -0.557 1.00 0.00 C ATOM 498 O GLN A 27 -6.198 1.069 -0.076 1.00 0.00 O ATOM 499 CB GLN A 27 -5.929 0.466 -2.914 1.00 0.00 C ATOM 500 CG GLN A 27 -5.010 1.583 -2.415 1.00 0.00 C ATOM 501 CD GLN A 27 -4.369 2.331 -3.586 1.00 0.00 C ATOM 502 OE1 GLN A 27 -3.860 1.745 -4.526 1.00 0.00 O ATOM 503 NE2 GLN A 27 -4.423 3.655 -3.475 1.00 0.00 N ATOM 0 H GLN A 27 -6.676 -2.572 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.203 -1.026 -1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.486 -0.011 -3.788 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.882 0.889 -3.231 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.580 2.281 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.232 1.161 -1.779 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.865 4.081 -2.660 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.023 4.245 -4.205 1.00 0.00 H new ATOM 512 N ARG A 28 -7.802 -0.525 -0.052 1.00 0.00 N ATOM 513 CA ARG A 28 -8.444 -0.018 1.148 1.00 0.00 C ATOM 514 C ARG A 28 -9.875 -0.551 1.250 1.00 0.00 C ATOM 515 O ARG A 28 -10.786 0.176 1.645 1.00 0.00 O ATOM 516 CB ARG A 28 -8.476 1.512 1.152 1.00 0.00 C ATOM 517 CG ARG A 28 -8.886 2.055 -0.217 1.00 0.00 C ATOM 518 CD ARG A 28 -10.310 2.614 -0.181 1.00 0.00 C ATOM 519 NE ARG A 28 -10.477 3.645 -1.230 1.00 0.00 N ATOM 520 CZ ARG A 28 -11.460 4.569 -1.232 1.00 0.00 C ATOM 521 NH1 ARG A 28 -12.375 4.600 -0.240 1.00 0.00 N ATOM 522 NH2 ARG A 28 -11.514 5.443 -2.220 1.00 0.00 N ATOM 0 H ARG A 28 -8.241 -1.354 -0.453 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.863 -0.360 2.004 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.176 1.863 1.911 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.493 1.899 1.421 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.192 2.837 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.822 1.261 -0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -11.029 1.809 -0.333 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.516 3.044 0.799 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.807 3.658 -1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.327 3.921 0.520 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -13.115 5.302 -0.250 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.819 5.413 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.251 6.148 -2.237 1.00 0.00 H new ATOM 535 N MET A 29 -10.030 -1.815 0.886 1.00 0.00 N ATOM 536 CA MET A 29 -11.333 -2.454 0.931 1.00 0.00 C ATOM 537 C MET A 29 -12.041 -2.163 2.256 1.00 0.00 C ATOM 538 O MET A 29 -13.268 -2.199 2.330 1.00 0.00 O ATOM 539 CB MET A 29 -11.169 -3.965 0.760 1.00 0.00 C ATOM 540 CG MET A 29 -10.482 -4.583 1.979 1.00 0.00 C ATOM 541 SD MET A 29 -10.728 -6.351 1.989 1.00 0.00 S ATOM 542 CE MET A 29 -10.418 -6.698 3.713 1.00 0.00 C ATOM 0 H MET A 29 -9.273 -2.415 0.558 1.00 0.00 H new ATOM 0 HA MET A 29 -11.941 -2.053 0.120 1.00 0.00 H new ATOM 0 HB2 MET A 29 -12.146 -4.426 0.616 1.00 0.00 H new ATOM 0 HB3 MET A 29 -10.583 -4.172 -0.136 1.00 0.00 H new ATOM 0 HG2 MET A 29 -9.416 -4.356 1.960 1.00 0.00 H new ATOM 0 HG3 MET A 29 -10.884 -4.147 2.893 1.00 0.00 H new ATOM 0 HE1 MET A 29 -10.530 -7.767 3.895 1.00 0.00 H new ATOM 0 HE2 MET A 29 -9.404 -6.391 3.969 1.00 0.00 H new ATOM 0 HE3 MET A 29 -11.130 -6.149 4.329 1.00 0.00 H new ATOM 552 N HIS A 30 -11.235 -1.883 3.270 1.00 0.00 N ATOM 553 CA HIS A 30 -11.769 -1.586 4.589 1.00 0.00 C ATOM 554 C HIS A 30 -10.631 -1.575 5.612 1.00 0.00 C ATOM 555 O HIS A 30 -10.786 -2.077 6.724 1.00 0.00 O ATOM 556 CB HIS A 30 -12.886 -2.565 4.956 1.00 0.00 C ATOM 557 CG HIS A 30 -14.241 -1.918 5.115 1.00 0.00 C ATOM 558 ND1 HIS A 30 -14.424 -0.712 5.769 1.00 0.00 N ATOM 559 CD2 HIS A 30 -15.475 -2.321 4.698 1.00 0.00 C ATOM 560 CE1 HIS A 30 -15.715 -0.413 5.741 1.00 0.00 C ATOM 561 NE2 HIS A 30 -16.365 -1.411 5.077 1.00 0.00 N ATOM 0 H HIS A 30 -10.217 -1.855 3.205 1.00 0.00 H new ATOM 0 HA HIS A 30 -12.221 -0.594 4.588 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -12.950 -3.333 4.185 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -12.623 -3.068 5.887 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -15.692 -3.227 4.152 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -16.172 0.467 6.169 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -17.369 -1.452 4.901 1.00 0.00 H new ATOM 569 N LEU A 31 -9.513 -0.997 5.199 1.00 0.00 N ATOM 570 CA LEU A 31 -8.349 -0.913 6.065 1.00 0.00 C ATOM 571 C LEU A 31 -8.722 -0.158 7.343 1.00 0.00 C ATOM 572 O LEU A 31 -9.896 -0.091 7.708 1.00 0.00 O ATOM 573 CB LEU A 31 -7.165 -0.302 5.314 1.00 0.00 C ATOM 574 CG LEU A 31 -7.038 1.221 5.387 1.00 0.00 C ATOM 575 CD1 LEU A 31 -5.705 1.632 6.013 1.00 0.00 C ATOM 576 CD2 LEU A 31 -7.243 1.854 4.009 1.00 0.00 C ATOM 0 H LEU A 31 -9.388 -0.582 4.276 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.026 -1.910 6.366 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.247 -0.742 5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.237 -0.591 4.265 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.828 1.598 6.037 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.641 2.719 6.052 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.637 1.228 7.023 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.885 1.242 5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.148 2.937 4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.491 1.473 3.318 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.237 1.603 3.638 1.00 0.00 H new ATOM 588 N ARG A 32 -7.704 0.391 7.987 1.00 0.00 N ATOM 589 CA ARG A 32 -7.910 1.139 9.216 1.00 0.00 C ATOM 590 C ARG A 32 -6.574 1.648 9.759 1.00 0.00 C ATOM 591 O ARG A 32 -6.452 2.816 10.122 1.00 0.00 O ATOM 592 CB ARG A 32 -8.589 0.273 10.279 1.00 0.00 C ATOM 593 CG ARG A 32 -8.893 1.089 11.538 1.00 0.00 C ATOM 594 CD ARG A 32 -10.025 2.087 11.284 1.00 0.00 C ATOM 595 NE ARG A 32 -9.465 3.401 10.899 1.00 0.00 N ATOM 596 CZ ARG A 32 -10.130 4.570 11.014 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.387 4.598 11.506 1.00 0.00 N ATOM 598 NH2 ARG A 32 -9.533 5.685 10.640 1.00 0.00 N ATOM 0 H ARG A 32 -6.733 0.333 7.681 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.557 1.985 8.985 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.514 -0.143 9.878 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -7.945 -0.569 10.533 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.170 0.419 12.352 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -7.997 1.623 11.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.678 1.715 10.494 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.636 2.192 12.180 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.517 3.425 10.523 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.841 3.731 11.794 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.882 5.486 11.590 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.583 5.656 10.270 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.022 6.577 10.720 1.00 0.00 H new ATOM 611 N GLN A 33 -5.605 0.744 9.797 1.00 0.00 N ATOM 612 CA GLN A 33 -4.282 1.087 10.289 1.00 0.00 C ATOM 613 C GLN A 33 -4.328 1.355 11.796 1.00 0.00 C ATOM 614 O GLN A 33 -3.708 2.300 12.282 1.00 0.00 O ATOM 615 CB GLN A 33 -3.711 2.291 9.537 1.00 0.00 C ATOM 616 CG GLN A 33 -2.262 2.038 9.117 1.00 0.00 C ATOM 617 CD GLN A 33 -2.110 2.119 7.596 1.00 0.00 C ATOM 618 OE1 GLN A 33 -2.986 1.377 6.925 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -1.254 2.810 7.068 1.00 0.00 N flip ATOM 0 H GLN A 33 -5.710 -0.225 9.495 1.00 0.00 H new ATOM 0 HA GLN A 33 -3.620 0.240 10.109 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.319 2.495 8.655 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -3.760 3.177 10.170 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -1.609 2.771 9.591 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -1.945 1.055 9.466 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.613 3.356 7.643 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -1.180 2.842 6.051 1.00 0.00 H new ATOM 628 N TYR A 34 -5.070 0.506 12.492 1.00 0.00 N ATOM 629 CA TYR A 34 -5.206 0.639 13.933 1.00 0.00 C ATOM 630 C TYR A 34 -3.883 0.335 14.639 1.00 0.00 C ATOM 631 O TYR A 34 -3.759 0.537 15.846 1.00 0.00 O ATOM 632 CB TYR A 34 -6.247 -0.400 14.356 1.00 0.00 C ATOM 633 CG TYR A 34 -5.681 -1.810 14.535 1.00 0.00 C ATOM 634 CD1 TYR A 34 -4.762 -2.305 13.633 1.00 0.00 C ATOM 635 CD2 TYR A 34 -6.090 -2.587 15.600 1.00 0.00 C ATOM 636 CE1 TYR A 34 -4.229 -3.631 13.804 1.00 0.00 C ATOM 637 CE2 TYR A 34 -5.558 -3.914 15.769 1.00 0.00 C ATOM 638 CZ TYR A 34 -4.653 -4.371 14.863 1.00 0.00 C ATOM 639 OH TYR A 34 -4.150 -5.624 15.022 1.00 0.00 O ATOM 0 H TYR A 34 -5.583 -0.276 12.085 1.00 0.00 H new ATOM 0 HA TYR A 34 -5.497 1.655 14.199 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.704 -0.081 15.293 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -7.040 -0.430 13.609 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.443 -1.698 12.799 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -6.809 -2.199 16.306 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -3.508 -4.030 13.106 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -5.871 -4.533 16.597 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.542 -6.035 15.821 1.00 0.00 H new ATOM 649 N GLU A 35 -2.929 -0.145 13.856 1.00 0.00 N ATOM 650 CA GLU A 35 -1.619 -0.479 14.391 1.00 0.00 C ATOM 651 C GLU A 35 -0.805 0.793 14.633 1.00 0.00 C ATOM 652 O GLU A 35 -1.141 1.857 14.116 1.00 0.00 O ATOM 653 CB GLU A 35 -0.875 -1.438 13.460 1.00 0.00 C ATOM 654 CG GLU A 35 -0.356 -2.655 14.228 1.00 0.00 C ATOM 655 CD GLU A 35 1.107 -2.466 14.633 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.425 -2.476 15.831 1.00 0.00 O ATOM 657 OE2 GLU A 35 1.928 -2.303 13.652 1.00 0.00 O ATOM 0 H GLU A 35 -3.036 -0.311 12.855 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.756 -0.986 15.346 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.541 -1.764 12.661 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.041 -0.919 12.988 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.965 -2.815 15.118 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.453 -3.548 13.610 1.00 0.00 H new ATOM 665 N LEU A 36 0.251 0.641 15.419 1.00 0.00 N ATOM 666 CA LEU A 36 1.116 1.764 15.736 1.00 0.00 C ATOM 667 C LEU A 36 0.413 2.675 16.746 1.00 0.00 C ATOM 668 O LEU A 36 1.045 3.191 17.667 1.00 0.00 O ATOM 669 CB LEU A 36 1.551 2.484 14.458 1.00 0.00 C ATOM 670 CG LEU A 36 1.635 4.009 14.542 1.00 0.00 C ATOM 671 CD1 LEU A 36 0.251 4.644 14.396 1.00 0.00 C ATOM 672 CD2 LEU A 36 2.335 4.449 15.829 1.00 0.00 C ATOM 0 H LEU A 36 0.527 -0.243 15.846 1.00 0.00 H new ATOM 0 HA LEU A 36 2.035 1.415 16.206 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.529 2.102 14.164 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.854 2.222 13.662 1.00 0.00 H new ATOM 0 HG LEU A 36 2.241 4.364 13.708 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.340 5.729 14.459 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.175 4.371 13.431 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.400 4.286 15.194 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.382 5.537 15.864 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.777 4.082 16.690 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.346 4.042 15.851 1.00 0.00 H new ATOM 684 N LEU A 37 -0.884 2.844 16.538 1.00 0.00 N ATOM 685 CA LEU A 37 -1.679 3.683 17.418 1.00 0.00 C ATOM 686 C LEU A 37 -1.337 3.356 18.874 1.00 0.00 C ATOM 687 O LEU A 37 -2.105 2.681 19.559 1.00 0.00 O ATOM 688 CB LEU A 37 -3.167 3.546 17.090 1.00 0.00 C ATOM 689 CG LEU A 37 -3.848 4.795 16.525 1.00 0.00 C ATOM 690 CD1 LEU A 37 -5.336 4.542 16.276 1.00 0.00 C ATOM 691 CD2 LEU A 37 -3.616 6.004 17.434 1.00 0.00 C ATOM 0 H LEU A 37 -1.404 2.414 15.773 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.438 4.734 17.262 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -3.287 2.735 16.372 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.693 3.249 17.997 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.395 5.025 15.561 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.796 5.445 15.875 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.452 3.727 15.561 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -5.821 4.273 17.214 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.110 6.878 17.010 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.026 5.800 18.423 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.546 6.197 17.517 1.00 0.00 H new TER 703 LEU A 37