USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 297 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 5 GLN : amide:sc= 0 K(o=0,f=-0.94!) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0201 USER MOD Single : A 13 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 17 LYS NZ :NH3+ 168:sc= -0.216 (180deg=-0.354) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -148:sc= -17.7! (180deg=-20.1!) USER MOD Single : A 23 ASN : amide:sc= -0.373 K(o=-0.37,f=-3.1!) USER MOD Single : A 24 GLN : amide:sc= -0.161 K(o=-0.16,f=-1.5!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.92!) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -10.341 9.277 4.275 1.00 0.00 N ATOM 2 CA PRO A 1 -11.075 8.123 3.802 1.00 0.00 C ATOM 3 C PRO A 1 -12.482 8.542 3.400 1.00 0.00 C ATOM 4 O PRO A 1 -13.369 8.633 4.245 1.00 0.00 O ATOM 5 CB PRO A 1 -11.107 7.165 4.991 1.00 0.00 C ATOM 6 CG PRO A 1 -11.079 8.113 6.189 1.00 0.00 C ATOM 7 CD PRO A 1 -10.159 9.233 5.710 1.00 0.00 C ATOM 0 H2 PRO A 1 -10.841 10.129 4.019 1.00 0.00 H new ATOM 0 H3 PRO A 1 -9.431 9.316 3.816 1.00 0.00 H new ATOM 0 HA PRO A 1 -10.619 7.660 2.927 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -12.003 6.545 4.987 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -10.252 6.489 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -12.074 8.484 6.435 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -10.691 7.625 7.083 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -10.423 10.185 6.171 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -9.120 9.030 5.970 1.00 0.00 H new ATOM 15 N PRO A 2 -12.683 8.800 2.106 1.00 0.00 N ATOM 16 CA PRO A 2 -13.952 9.209 1.543 1.00 0.00 C ATOM 17 C PRO A 2 -14.910 8.027 1.530 1.00 0.00 C ATOM 18 O PRO A 2 -14.779 7.110 2.338 1.00 0.00 O ATOM 19 CB PRO A 2 -13.622 9.663 0.123 1.00 0.00 C ATOM 20 CG PRO A 2 -12.417 8.795 -0.238 1.00 0.00 C ATOM 21 CD PRO A 2 -11.662 8.703 1.086 1.00 0.00 C ATOM 0 HA PRO A 2 -14.434 10.002 2.115 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -14.457 9.500 -0.558 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -13.382 10.725 0.083 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.720 7.813 -0.601 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.809 9.250 -1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.114 7.764 1.164 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.932 9.507 1.181 1.00 0.00 H new ATOM 29 N LEU A 3 -15.877 8.050 0.610 1.00 0.00 N ATOM 30 CA LEU A 3 -16.852 6.984 0.497 1.00 0.00 C ATOM 31 C LEU A 3 -17.452 6.978 -0.901 1.00 0.00 C ATOM 32 O LEU A 3 -18.665 6.857 -1.058 1.00 0.00 O ATOM 33 CB LEU A 3 -17.939 7.175 1.551 1.00 0.00 C ATOM 34 CG LEU A 3 -18.031 5.924 2.419 1.00 0.00 C ATOM 35 CD1 LEU A 3 -17.076 6.053 3.602 1.00 0.00 C ATOM 36 CD2 LEU A 3 -19.460 5.766 2.933 1.00 0.00 C ATOM 0 H LEU A 3 -15.999 8.803 -0.067 1.00 0.00 H new ATOM 0 HA LEU A 3 -16.366 6.023 0.666 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.712 8.044 2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -18.898 7.368 1.069 1.00 0.00 H new ATOM 0 HG LEU A 3 -17.759 5.050 1.827 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.142 5.159 4.222 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.056 6.166 3.235 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -17.347 6.927 4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.527 4.872 3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.732 6.640 3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -20.142 5.673 2.088 1.00 0.00 H new ATOM 48 N SER A 4 -16.599 7.109 -1.919 1.00 0.00 N ATOM 49 CA SER A 4 -17.049 7.117 -3.297 1.00 0.00 C ATOM 50 C SER A 4 -16.455 5.930 -4.041 1.00 0.00 C ATOM 51 O SER A 4 -16.717 5.744 -5.227 1.00 0.00 O ATOM 52 CB SER A 4 -16.638 8.430 -3.957 1.00 0.00 C ATOM 53 OG SER A 4 -17.742 8.975 -4.645 1.00 0.00 O ATOM 0 H SER A 4 -15.590 7.211 -1.806 1.00 0.00 H new ATOM 0 HA SER A 4 -18.135 7.033 -3.330 1.00 0.00 H new ATOM 0 HB2 SER A 4 -16.282 9.133 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 4 -15.813 8.259 -4.648 1.00 0.00 H new ATOM 0 HG SER A 4 -17.480 9.819 -5.068 1.00 0.00 H new ATOM 59 N GLN A 5 -15.654 5.124 -3.340 1.00 0.00 N ATOM 60 CA GLN A 5 -15.029 3.961 -3.937 1.00 0.00 C ATOM 61 C GLN A 5 -13.767 4.376 -4.680 1.00 0.00 C ATOM 62 O GLN A 5 -12.978 3.528 -5.091 1.00 0.00 O ATOM 63 CB GLN A 5 -16.016 3.285 -4.884 1.00 0.00 C ATOM 64 CG GLN A 5 -16.074 1.791 -4.578 1.00 0.00 C ATOM 65 CD GLN A 5 -16.697 1.024 -5.736 1.00 0.00 C ATOM 66 OE1 GLN A 5 -17.333 1.616 -6.605 1.00 0.00 O ATOM 67 NE2 GLN A 5 -16.512 -0.299 -5.746 1.00 0.00 N ATOM 0 H GLN A 5 -15.428 5.264 -2.355 1.00 0.00 H new ATOM 0 HA GLN A 5 -14.750 3.253 -3.157 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -17.005 3.728 -4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -15.711 3.444 -5.918 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -15.069 1.415 -4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -16.655 1.624 -3.671 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -15.976 -0.745 -5.001 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -16.907 -0.863 -6.498 1.00 0.00 H new ATOM 76 N GLU A 6 -13.577 5.687 -4.852 1.00 0.00 N ATOM 77 CA GLU A 6 -12.413 6.204 -5.542 1.00 0.00 C ATOM 78 C GLU A 6 -11.227 5.273 -5.331 1.00 0.00 C ATOM 79 O GLU A 6 -10.699 4.709 -6.287 1.00 0.00 O ATOM 80 CB GLU A 6 -12.098 7.605 -5.027 1.00 0.00 C ATOM 81 CG GLU A 6 -12.112 8.591 -6.192 1.00 0.00 C ATOM 82 CD GLU A 6 -12.512 9.982 -5.721 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.722 10.571 -4.953 1.00 0.00 O ATOM 84 OE2 GLU A 6 -13.602 10.430 -6.139 1.00 0.00 O ATOM 0 H GLU A 6 -14.221 6.404 -4.519 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.617 6.260 -6.611 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.831 7.902 -4.277 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -11.123 7.614 -4.541 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -11.125 8.629 -6.654 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -12.809 8.247 -6.956 1.00 0.00 H new ATOM 91 N THR A 7 -10.810 5.111 -4.073 1.00 0.00 N ATOM 92 CA THR A 7 -9.692 4.249 -3.747 1.00 0.00 C ATOM 93 C THR A 7 -10.199 2.872 -3.346 1.00 0.00 C ATOM 94 O THR A 7 -10.346 1.991 -4.190 1.00 0.00 O ATOM 95 CB THR A 7 -8.880 4.876 -2.618 1.00 0.00 C ATOM 96 OG1 THR A 7 -9.343 6.186 -2.377 1.00 0.00 O ATOM 97 CG2 THR A 7 -7.407 4.924 -3.015 1.00 0.00 C ATOM 0 H THR A 7 -11.236 5.570 -3.268 1.00 0.00 H new ATOM 0 HA THR A 7 -9.050 4.136 -4.620 1.00 0.00 H new ATOM 0 HB THR A 7 -8.994 4.277 -1.714 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.823 6.588 -1.651 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.827 5.372 -2.208 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.047 3.912 -3.202 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.293 5.522 -3.919 1.00 0.00 H new ATOM 105 N PHE A 8 -10.467 2.687 -2.051 1.00 0.00 N ATOM 106 CA PHE A 8 -10.956 1.420 -1.546 1.00 0.00 C ATOM 107 C PHE A 8 -11.094 0.426 -2.691 1.00 0.00 C ATOM 108 O PHE A 8 -10.412 -0.596 -2.714 1.00 0.00 O ATOM 109 CB PHE A 8 -12.298 1.635 -0.851 1.00 0.00 C ATOM 110 CG PHE A 8 -12.429 2.990 -0.198 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.168 4.151 -0.936 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.807 3.085 1.147 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.287 5.407 -0.330 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.926 4.342 1.753 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.666 5.502 1.014 1.00 0.00 C ATOM 0 H PHE A 8 -10.350 3.407 -1.338 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.248 1.014 -0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.099 1.513 -1.580 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.434 0.862 -0.095 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.875 4.077 -1.973 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.007 2.189 1.717 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.086 6.303 -0.899 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.218 4.416 2.790 1.00 0.00 H new ATOM 0 HZ PHE A 8 -12.758 6.471 1.481 1.00 0.00 H new ATOM 125 N SER A 9 -11.979 0.729 -3.643 1.00 0.00 N ATOM 126 CA SER A 9 -12.200 -0.136 -4.784 1.00 0.00 C ATOM 127 C SER A 9 -10.906 -0.851 -5.148 1.00 0.00 C ATOM 128 O SER A 9 -10.854 -2.079 -5.159 1.00 0.00 O ATOM 129 CB SER A 9 -12.709 0.693 -5.960 1.00 0.00 C ATOM 130 OG SER A 9 -13.289 -0.162 -6.920 1.00 0.00 O ATOM 0 H SER A 9 -12.552 1.573 -3.638 1.00 0.00 H new ATOM 0 HA SER A 9 -12.949 -0.887 -4.535 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.443 1.421 -5.615 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.888 1.254 -6.406 1.00 0.00 H new ATOM 0 HG SER A 9 -13.618 0.369 -7.675 1.00 0.00 H new ATOM 136 N ASP A 10 -9.859 -0.078 -5.446 1.00 0.00 N ATOM 137 CA ASP A 10 -8.573 -0.639 -5.808 1.00 0.00 C ATOM 138 C ASP A 10 -7.586 -0.443 -4.666 1.00 0.00 C ATOM 139 O ASP A 10 -6.570 -1.131 -4.597 1.00 0.00 O ATOM 140 CB ASP A 10 -8.067 0.031 -7.082 1.00 0.00 C ATOM 141 CG ASP A 10 -8.595 -0.683 -8.318 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.835 -0.705 -8.474 1.00 0.00 O ATOM 143 OD2 ASP A 10 -7.749 -1.194 -9.084 1.00 0.00 O ATOM 0 H ASP A 10 -9.886 0.942 -5.441 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.677 -1.708 -5.993 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.381 1.075 -7.098 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.977 0.026 -7.092 1.00 0.00 H new ATOM 148 N LEU A 11 -7.886 0.500 -3.770 1.00 0.00 N ATOM 149 CA LEU A 11 -7.025 0.782 -2.639 1.00 0.00 C ATOM 150 C LEU A 11 -7.006 -0.412 -1.695 1.00 0.00 C ATOM 151 O LEU A 11 -5.962 -1.029 -1.492 1.00 0.00 O ATOM 152 CB LEU A 11 -7.525 2.032 -1.919 1.00 0.00 C ATOM 153 CG LEU A 11 -6.392 2.628 -1.089 1.00 0.00 C ATOM 154 CD1 LEU A 11 -6.976 3.401 0.090 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.498 1.506 -0.569 1.00 0.00 C ATOM 0 H LEU A 11 -8.725 1.079 -3.814 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.008 0.961 -2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.883 2.763 -2.644 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.368 1.781 -1.276 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.804 3.304 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.166 3.827 0.683 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.614 4.203 -0.281 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.565 2.726 0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.688 1.931 0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.086 0.830 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.080 0.954 -1.411 1.00 0.00 H new ATOM 167 N TRP A 12 -8.164 -0.738 -1.116 1.00 0.00 N ATOM 168 CA TRP A 12 -8.269 -1.856 -0.201 1.00 0.00 C ATOM 169 C TRP A 12 -7.616 -3.088 -0.810 1.00 0.00 C ATOM 170 O TRP A 12 -7.067 -3.922 -0.094 1.00 0.00 O ATOM 171 CB TRP A 12 -9.739 -2.121 0.110 1.00 0.00 C ATOM 172 CG TRP A 12 -10.271 -3.415 -0.417 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.224 -3.538 -1.367 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.902 -4.777 -0.044 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.468 -4.874 -1.606 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.679 -5.684 -0.815 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.991 -5.340 0.868 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -10.559 -7.071 -0.690 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.863 -6.731 1.001 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.644 -7.597 0.226 1.00 0.00 C ATOM 0 H TRP A 12 -9.039 -0.237 -1.271 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.751 -1.619 0.728 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.876 -2.102 1.191 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.335 -1.306 -0.301 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.719 -2.716 -1.863 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.147 -5.220 -2.283 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.379 -4.690 1.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -11.166 -7.729 -1.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.155 -7.138 1.708 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.540 -8.666 0.336 1.00 0.00 H new ATOM 191 N LYS A 13 -7.676 -3.201 -2.139 1.00 0.00 N ATOM 192 CA LYS A 13 -7.092 -4.329 -2.836 1.00 0.00 C ATOM 193 C LYS A 13 -5.594 -4.117 -3.000 1.00 0.00 C ATOM 194 O LYS A 13 -4.826 -5.077 -3.011 1.00 0.00 O ATOM 195 CB LYS A 13 -7.767 -4.491 -4.196 1.00 0.00 C ATOM 196 CG LYS A 13 -8.679 -5.714 -4.168 1.00 0.00 C ATOM 197 CD LYS A 13 -7.951 -6.907 -4.781 1.00 0.00 C ATOM 198 CE LYS A 13 -8.939 -7.750 -5.581 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.709 -7.603 -7.027 1.00 0.00 N ATOM 0 H LYS A 13 -8.127 -2.518 -2.748 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.248 -5.239 -2.256 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.345 -3.598 -4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.014 -4.603 -4.977 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.970 -5.940 -3.142 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.595 -5.510 -4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.145 -6.561 -5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.494 -7.510 -3.996 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.840 -8.798 -5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.958 -7.449 -5.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.394 -8.186 -7.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.827 -6.606 -7.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.744 -7.913 -7.258 1.00 0.00 H new ATOM 213 N LEU A 14 -5.179 -2.854 -3.128 1.00 0.00 N ATOM 214 CA LEU A 14 -3.777 -2.522 -3.291 1.00 0.00 C ATOM 215 C LEU A 14 -2.999 -2.950 -2.055 1.00 0.00 C ATOM 216 O LEU A 14 -1.892 -3.473 -2.166 1.00 0.00 O ATOM 217 CB LEU A 14 -3.635 -1.021 -3.526 1.00 0.00 C ATOM 218 CG LEU A 14 -2.764 -0.780 -4.755 1.00 0.00 C ATOM 219 CD1 LEU A 14 -1.512 -1.648 -4.670 1.00 0.00 C ATOM 220 CD2 LEU A 14 -3.549 -1.140 -6.013 1.00 0.00 C ATOM 0 H LEU A 14 -5.803 -2.047 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.371 -3.052 -4.153 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.617 -0.570 -3.669 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.189 -0.546 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.475 0.270 -4.795 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.890 -1.476 -5.548 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.951 -1.391 -3.772 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.800 -2.699 -4.630 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.927 -0.968 -6.892 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.838 -2.190 -5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.443 -0.519 -6.074 1.00 0.00 H new ATOM 232 N LEU A 15 -3.580 -2.727 -0.874 1.00 0.00 N ATOM 233 CA LEU A 15 -2.940 -3.090 0.375 1.00 0.00 C ATOM 234 C LEU A 15 -3.064 -4.590 0.602 1.00 0.00 C ATOM 235 O LEU A 15 -2.577 -5.111 1.603 1.00 0.00 O ATOM 236 CB LEU A 15 -3.584 -2.315 1.520 1.00 0.00 C ATOM 237 CG LEU A 15 -3.862 -0.883 1.072 1.00 0.00 C ATOM 238 CD1 LEU A 15 -5.156 -0.390 1.713 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.706 0.017 1.500 1.00 0.00 C ATOM 0 H LEU A 15 -4.497 -2.294 -0.765 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.881 -2.836 0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.512 -2.799 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.925 -2.314 2.389 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.962 -0.855 -0.013 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.354 0.633 1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.982 -1.032 1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.058 -0.418 2.798 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.904 1.040 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.605 -0.011 2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.782 -0.334 1.041 1.00 0.00 H new ATOM 251 N LYS A 16 -3.719 -5.285 -0.331 1.00 0.00 N ATOM 252 CA LYS A 16 -3.903 -6.718 -0.227 1.00 0.00 C ATOM 253 C LYS A 16 -2.672 -7.439 -0.760 1.00 0.00 C ATOM 254 O LYS A 16 -2.712 -8.642 -1.005 1.00 0.00 O ATOM 255 CB LYS A 16 -5.149 -7.129 -1.006 1.00 0.00 C ATOM 256 CG LYS A 16 -5.989 -8.078 -0.156 1.00 0.00 C ATOM 257 CD LYS A 16 -6.784 -9.009 -1.068 1.00 0.00 C ATOM 258 CE LYS A 16 -6.363 -10.454 -0.811 1.00 0.00 C ATOM 259 NZ LYS A 16 -7.204 -11.071 0.227 1.00 0.00 N ATOM 0 H LYS A 16 -4.129 -4.868 -1.167 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.036 -6.995 0.819 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.733 -6.247 -1.271 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.864 -7.615 -1.939 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.345 -8.660 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.667 -7.510 0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.852 -8.892 -0.884 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.610 -8.748 -2.112 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.439 -11.028 -1.734 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.318 -10.483 -0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.898 -12.053 0.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.112 -10.534 1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.197 -11.063 -0.081 1.00 0.00 H new ATOM 273 N LYS A 17 -1.577 -6.697 -0.941 1.00 0.00 N ATOM 274 CA LYS A 17 -0.343 -7.268 -1.443 1.00 0.00 C ATOM 275 C LYS A 17 0.817 -6.325 -1.161 1.00 0.00 C ATOM 276 O LYS A 17 1.928 -6.770 -0.883 1.00 0.00 O ATOM 277 CB LYS A 17 -0.477 -7.528 -2.941 1.00 0.00 C ATOM 278 CG LYS A 17 0.589 -6.734 -3.692 1.00 0.00 C ATOM 279 CD LYS A 17 0.289 -5.243 -3.577 1.00 0.00 C ATOM 280 CE LYS A 17 0.088 -4.656 -4.971 1.00 0.00 C ATOM 281 NZ LYS A 17 -1.222 -5.037 -5.521 1.00 0.00 N ATOM 0 H LYS A 17 -1.528 -5.697 -0.744 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.145 -8.214 -0.939 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.366 -8.592 -3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.470 -7.239 -3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.575 -6.950 -3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.608 -7.032 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.604 -5.086 -2.972 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.109 -4.734 -3.071 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.165 -3.570 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.880 -5.005 -5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.421 -4.469 -6.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.212 -6.046 -5.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.960 -4.866 -4.809 1.00 0.00 H new ATOM 295 N TRP A 18 0.558 -5.017 -1.234 1.00 0.00 N ATOM 296 CA TRP A 18 1.582 -4.023 -0.985 1.00 0.00 C ATOM 297 C TRP A 18 1.822 -3.891 0.512 1.00 0.00 C ATOM 298 O TRP A 18 2.930 -3.575 0.940 1.00 0.00 O ATOM 299 CB TRP A 18 1.149 -2.688 -1.583 1.00 0.00 C ATOM 300 CG TRP A 18 2.270 -1.768 -1.948 1.00 0.00 C ATOM 301 CD1 TRP A 18 3.165 -1.983 -2.937 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.639 -0.489 -1.348 1.00 0.00 C ATOM 303 NE1 TRP A 18 4.056 -0.932 -2.990 1.00 0.00 N ATOM 304 CE2 TRP A 18 3.778 0.019 -2.030 1.00 0.00 C ATOM 305 CE3 TRP A 18 2.128 0.293 -0.297 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.377 1.235 -1.689 1.00 0.00 C ATOM 307 CZ3 TRP A 18 2.722 1.514 0.053 1.00 0.00 C ATOM 308 CH2 TRP A 18 3.843 1.987 -0.639 1.00 0.00 C ATOM 0 H TRP A 18 -0.357 -4.630 -1.465 1.00 0.00 H new ATOM 0 HA TRP A 18 2.515 -4.332 -1.455 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.553 -2.882 -2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.500 -2.181 -0.870 1.00 0.00 H new ATOM 0 HD1 TRP A 18 3.180 -2.846 -3.586 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.825 -0.866 -3.656 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.263 -0.053 0.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 5.242 1.589 -2.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.310 2.095 0.865 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.293 2.929 -0.363 1.00 0.00 H new ATOM 319 N LYS A 19 0.779 -4.134 1.309 1.00 0.00 N ATOM 320 CA LYS A 19 0.882 -4.041 2.752 1.00 0.00 C ATOM 321 C LYS A 19 2.220 -4.602 3.212 1.00 0.00 C ATOM 322 O LYS A 19 2.812 -4.100 4.165 1.00 0.00 O ATOM 323 CB LYS A 19 -0.273 -4.803 3.394 1.00 0.00 C ATOM 324 CG LYS A 19 0.080 -5.136 4.841 1.00 0.00 C ATOM 325 CD LYS A 19 -1.191 -5.153 5.684 1.00 0.00 C ATOM 326 CE LYS A 19 -1.142 -6.329 6.656 1.00 0.00 C ATOM 327 NZ LYS A 19 -2.481 -6.905 6.856 1.00 0.00 N ATOM 0 H LYS A 19 -0.146 -4.397 0.970 1.00 0.00 H new ATOM 0 HA LYS A 19 0.825 -2.996 3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -1.183 -4.203 3.359 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.473 -5.718 2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.576 -6.105 4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.780 -4.399 5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.288 -4.217 6.234 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.066 -5.236 5.040 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.467 -7.094 6.273 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.738 -5.998 7.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.420 -7.702 7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.117 -6.179 7.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.854 -7.241 5.945 1.00 0.00 H new ATOM 341 N MET A 20 2.697 -5.648 2.532 1.00 0.00 N ATOM 342 CA MET A 20 3.959 -6.270 2.877 1.00 0.00 C ATOM 343 C MET A 20 5.084 -5.249 2.780 1.00 0.00 C ATOM 344 O MET A 20 5.926 -5.164 3.671 1.00 0.00 O ATOM 345 CB MET A 20 4.217 -7.447 1.941 1.00 0.00 C ATOM 346 CG MET A 20 5.660 -7.398 1.447 1.00 0.00 C ATOM 347 SD MET A 20 5.822 -7.446 -0.355 1.00 0.00 S ATOM 348 CE MET A 20 4.692 -6.098 -0.783 1.00 0.00 C ATOM 0 H MET A 20 2.220 -6.076 1.739 1.00 0.00 H new ATOM 0 HA MET A 20 3.918 -6.638 3.902 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.031 -8.387 2.461 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.530 -7.410 1.095 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.130 -6.488 1.820 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.208 -8.238 1.874 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.219 -6.310 -1.742 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.926 -6.007 -0.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.249 -5.164 -0.852 1.00 0.00 H new ATOM 358 N ARG A 21 5.095 -4.474 1.694 1.00 0.00 N ATOM 359 CA ARG A 21 6.113 -3.464 1.485 1.00 0.00 C ATOM 360 C ARG A 21 5.675 -2.151 2.116 1.00 0.00 C ATOM 361 O ARG A 21 6.498 -1.410 2.648 1.00 0.00 O ATOM 362 CB ARG A 21 6.357 -3.291 -0.011 1.00 0.00 C ATOM 363 CG ARG A 21 7.236 -4.430 -0.519 1.00 0.00 C ATOM 364 CD ARG A 21 6.958 -4.666 -2.001 1.00 0.00 C ATOM 365 NE ARG A 21 7.105 -6.080 -2.345 1.00 0.00 N ATOM 366 CZ ARG A 21 6.528 -6.629 -3.422 1.00 0.00 C ATOM 367 NH1 ARG A 21 5.779 -5.875 -4.238 1.00 0.00 N ATOM 368 NH2 ARG A 21 6.699 -7.932 -3.684 1.00 0.00 N ATOM 0 H ARG A 21 4.403 -4.534 0.947 1.00 0.00 H new ATOM 0 HA ARG A 21 7.044 -3.777 1.958 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.408 -3.284 -0.547 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.839 -2.332 -0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.288 -4.186 -0.370 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.036 -5.339 0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.949 -4.333 -2.243 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.643 -4.069 -2.602 1.00 0.00 H new ATOM 0 HE ARG A 21 7.671 -6.674 -1.739 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.648 -4.883 -4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.340 -6.293 -5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.269 -8.507 -3.063 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.259 -8.349 -4.504 1.00 0.00 H new ATOM 382 N ARG A 22 4.372 -1.863 2.055 1.00 0.00 N ATOM 383 CA ARG A 22 3.832 -0.642 2.618 1.00 0.00 C ATOM 384 C ARG A 22 4.016 -0.646 4.129 1.00 0.00 C ATOM 385 O ARG A 22 3.428 0.175 4.830 1.00 0.00 O ATOM 386 CB ARG A 22 2.354 -0.527 2.255 1.00 0.00 C ATOM 387 CG ARG A 22 1.502 -0.889 3.468 1.00 0.00 C ATOM 388 CD ARG A 22 1.148 0.380 4.238 1.00 0.00 C ATOM 389 NE ARG A 22 1.349 0.195 5.676 1.00 0.00 N ATOM 390 CZ ARG A 22 0.716 0.933 6.598 1.00 0.00 C ATOM 391 NH1 ARG A 22 -0.144 1.888 6.217 1.00 0.00 N ATOM 392 NH2 ARG A 22 0.944 0.717 7.901 1.00 0.00 N ATOM 0 H ARG A 22 3.676 -2.467 1.618 1.00 0.00 H new ATOM 0 HA ARG A 22 4.362 0.218 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.127 0.488 1.928 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.120 -1.190 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.593 -1.399 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.044 -1.580 4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.763 1.207 3.885 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.110 0.649 4.044 1.00 0.00 H new ATOM 0 HE ARG A 22 1.998 -0.526 5.990 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.317 2.053 5.225 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.626 2.450 6.919 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.599 -0.009 8.191 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.462 1.279 8.603 1.00 0.00 H new ATOM 406 N ASN A 23 4.837 -1.571 4.630 1.00 0.00 N ATOM 407 CA ASN A 23 5.094 -1.674 6.053 1.00 0.00 C ATOM 408 C ASN A 23 6.572 -1.944 6.295 1.00 0.00 C ATOM 409 O ASN A 23 6.965 -2.318 7.398 1.00 0.00 O ATOM 410 CB ASN A 23 4.237 -2.789 6.644 1.00 0.00 C ATOM 411 CG ASN A 23 3.697 -2.393 8.011 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.909 -1.270 8.462 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.997 -3.319 8.670 1.00 0.00 N ATOM 0 H ASN A 23 5.333 -2.258 4.062 1.00 0.00 H new ATOM 0 HA ASN A 23 4.834 -0.735 6.541 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.408 -3.011 5.972 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.829 -3.700 6.732 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.611 -3.108 9.590 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.848 -4.238 8.253 1.00 0.00 H new ATOM 420 N GLN A 24 7.393 -1.754 5.259 1.00 0.00 N ATOM 421 CA GLN A 24 8.820 -1.978 5.364 1.00 0.00 C ATOM 422 C GLN A 24 9.532 -1.346 4.176 1.00 0.00 C ATOM 423 O GLN A 24 9.758 -0.138 4.157 1.00 0.00 O ATOM 424 CB GLN A 24 9.095 -3.479 5.423 1.00 0.00 C ATOM 425 CG GLN A 24 8.718 -4.012 6.802 1.00 0.00 C ATOM 426 CD GLN A 24 9.558 -5.229 7.161 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.729 -5.308 6.795 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.957 -6.180 7.880 1.00 0.00 N ATOM 0 H GLN A 24 7.083 -1.444 4.338 1.00 0.00 H new ATOM 0 HA GLN A 24 9.198 -1.515 6.276 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.522 -3.995 4.653 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.148 -3.675 5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.862 -3.232 7.550 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.661 -4.277 6.817 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.983 -6.068 8.160 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.472 -7.018 8.149 1.00 0.00 H new ATOM 437 N PHE A 25 9.883 -2.166 3.183 1.00 0.00 N ATOM 438 CA PHE A 25 10.565 -1.682 1.999 1.00 0.00 C ATOM 439 C PHE A 25 10.026 -0.310 1.618 1.00 0.00 C ATOM 440 O PHE A 25 10.790 0.578 1.247 1.00 0.00 O ATOM 441 CB PHE A 25 10.369 -2.676 0.859 1.00 0.00 C ATOM 442 CG PHE A 25 10.630 -2.087 -0.507 1.00 0.00 C ATOM 443 CD1 PHE A 25 9.820 -1.052 -0.989 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.681 -2.577 -1.292 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.060 -0.506 -2.255 1.00 0.00 C ATOM 446 CE2 PHE A 25 11.921 -2.031 -2.558 1.00 0.00 C ATOM 447 CZ PHE A 25 11.111 -0.996 -3.040 1.00 0.00 C ATOM 0 H PHE A 25 9.702 -3.170 3.183 1.00 0.00 H new ATOM 0 HA PHE A 25 11.632 -1.587 2.202 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.033 -3.527 1.012 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.349 -3.058 0.892 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.009 -0.675 -0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.306 -3.376 -0.921 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.435 0.293 -2.626 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.732 -2.408 -3.164 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.297 -0.575 -4.017 1.00 0.00 H new ATOM 457 N TRP A 26 8.706 -0.137 1.711 1.00 0.00 N ATOM 458 CA TRP A 26 8.078 1.125 1.376 1.00 0.00 C ATOM 459 C TRP A 26 8.875 2.275 1.975 1.00 0.00 C ATOM 460 O TRP A 26 9.091 3.292 1.319 1.00 0.00 O ATOM 461 CB TRP A 26 6.644 1.132 1.898 1.00 0.00 C ATOM 462 CG TRP A 26 6.499 1.510 3.337 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.336 0.641 4.359 1.00 0.00 C ATOM 464 CD2 TRP A 26 6.499 2.839 3.940 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.236 1.337 5.545 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.330 2.699 5.344 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.625 4.150 3.445 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.288 3.796 6.209 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.584 5.257 4.304 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.416 5.085 5.683 1.00 0.00 C ATOM 0 H TRP A 26 8.057 -0.862 2.017 1.00 0.00 H new ATOM 0 HA TRP A 26 8.058 1.249 0.293 1.00 0.00 H new ATOM 0 HB2 TRP A 26 6.057 1.824 1.295 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.215 0.140 1.753 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.291 -0.434 4.262 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.108 0.900 6.458 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.756 4.306 2.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.158 3.650 7.271 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.683 6.253 3.898 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.385 5.944 6.337 1.00 0.00 H new ATOM 481 N VAL A 27 9.313 2.111 3.226 1.00 0.00 N ATOM 482 CA VAL A 27 10.082 3.133 3.906 1.00 0.00 C ATOM 483 C VAL A 27 11.072 3.764 2.937 1.00 0.00 C ATOM 484 O VAL A 27 11.242 4.981 2.925 1.00 0.00 O ATOM 485 CB VAL A 27 10.811 2.513 5.095 1.00 0.00 C ATOM 486 CG1 VAL A 27 9.811 1.756 5.966 1.00 0.00 C ATOM 487 CG2 VAL A 27 11.878 1.546 4.590 1.00 0.00 C ATOM 0 H VAL A 27 9.143 1.273 3.783 1.00 0.00 H new ATOM 0 HA VAL A 27 9.414 3.913 4.272 1.00 0.00 H new ATOM 0 HB VAL A 27 11.283 3.301 5.683 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.331 1.313 6.815 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.048 2.446 6.327 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.339 0.968 5.378 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.399 1.103 5.439 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.406 0.758 4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.592 2.085 3.967 1.00 0.00 H new ATOM 497 N LYS A 28 11.725 2.932 2.122 1.00 0.00 N ATOM 498 CA LYS A 28 12.692 3.413 1.155 1.00 0.00 C ATOM 499 C LYS A 28 11.989 4.239 0.088 1.00 0.00 C ATOM 500 O LYS A 28 12.526 5.241 -0.379 1.00 0.00 O ATOM 501 CB LYS A 28 13.417 2.226 0.529 1.00 0.00 C ATOM 502 CG LYS A 28 14.565 1.795 1.438 1.00 0.00 C ATOM 503 CD LYS A 28 15.814 1.545 0.597 1.00 0.00 C ATOM 504 CE LYS A 28 17.013 1.331 1.517 1.00 0.00 C ATOM 505 NZ LYS A 28 17.879 0.254 1.013 1.00 0.00 N ATOM 0 H LYS A 28 11.595 1.920 2.119 1.00 0.00 H new ATOM 0 HA LYS A 28 13.424 4.048 1.653 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.723 1.398 0.384 1.00 0.00 H new ATOM 0 HB3 LYS A 28 13.800 2.498 -0.455 1.00 0.00 H new ATOM 0 HG2 LYS A 28 14.763 2.567 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 28 14.293 0.890 1.982 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.669 0.671 -0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 28 15.996 2.392 -0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.585 2.256 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.666 1.084 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.687 0.128 1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.337 -0.632 0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.227 0.503 0.065 1.00 0.00 H new ATOM 519 N VAL A 29 10.783 3.816 -0.299 1.00 0.00 N ATOM 520 CA VAL A 29 10.013 4.516 -1.307 1.00 0.00 C ATOM 521 C VAL A 29 10.050 6.013 -1.035 1.00 0.00 C ATOM 522 O VAL A 29 9.750 6.814 -1.918 1.00 0.00 O ATOM 523 CB VAL A 29 8.578 4.000 -1.300 1.00 0.00 C ATOM 524 CG1 VAL A 29 7.731 4.835 -2.256 1.00 0.00 C ATOM 525 CG2 VAL A 29 8.560 2.541 -1.747 1.00 0.00 C ATOM 0 H VAL A 29 10.324 2.987 0.078 1.00 0.00 H new ATOM 0 HA VAL A 29 10.444 4.335 -2.291 1.00 0.00 H new ATOM 0 HB VAL A 29 8.170 4.077 -0.292 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.705 4.466 -2.251 1.00 0.00 H new ATOM 0 HG12 VAL A 29 7.743 5.877 -1.937 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.139 4.759 -3.264 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.535 2.172 -1.742 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.969 2.464 -2.755 1.00 0.00 H new ATOM 0 HG23 VAL A 29 9.164 1.944 -1.064 1.00 0.00 H new ATOM 535 N GLN A 30 10.419 6.390 0.191 1.00 0.00 N ATOM 536 CA GLN A 30 10.492 7.787 0.571 1.00 0.00 C ATOM 537 C GLN A 30 11.924 8.285 0.438 1.00 0.00 C ATOM 538 O GLN A 30 12.155 9.402 -0.021 1.00 0.00 O ATOM 539 CB GLN A 30 9.995 7.948 2.005 1.00 0.00 C ATOM 540 CG GLN A 30 11.188 7.989 2.956 1.00 0.00 C ATOM 541 CD GLN A 30 10.729 7.915 4.405 1.00 0.00 C ATOM 542 OE1 GLN A 30 9.550 8.105 4.696 1.00 0.00 O ATOM 543 NE2 GLN A 30 11.666 7.639 5.316 1.00 0.00 N ATOM 0 H GLN A 30 10.671 5.739 0.934 1.00 0.00 H new ATOM 0 HA GLN A 30 9.860 8.381 -0.089 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.411 8.863 2.098 1.00 0.00 H new ATOM 0 HB3 GLN A 30 9.335 7.121 2.268 1.00 0.00 H new ATOM 0 HG2 GLN A 30 11.859 7.158 2.740 1.00 0.00 H new ATOM 0 HG3 GLN A 30 11.755 8.906 2.796 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.632 7.489 5.025 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.416 7.578 6.303 1.00 0.00 H new ATOM 552 N ARG A 31 12.887 7.452 0.839 1.00 0.00 N ATOM 553 CA ARG A 31 14.289 7.810 0.763 1.00 0.00 C ATOM 554 C ARG A 31 14.442 9.320 0.877 1.00 0.00 C ATOM 555 O ARG A 31 14.475 9.861 1.980 1.00 0.00 O ATOM 556 CB ARG A 31 14.871 7.306 -0.554 1.00 0.00 C ATOM 557 CG ARG A 31 16.254 7.916 -0.766 1.00 0.00 C ATOM 558 CD ARG A 31 17.266 6.805 -1.028 1.00 0.00 C ATOM 559 NE ARG A 31 18.633 7.327 -1.020 1.00 0.00 N ATOM 560 CZ ARG A 31 19.200 7.891 -2.095 1.00 0.00 C ATOM 561 NH1 ARG A 31 18.510 7.996 -3.239 1.00 0.00 N ATOM 562 NH2 ARG A 31 20.457 8.350 -2.027 1.00 0.00 N ATOM 0 H ARG A 31 12.711 6.522 1.220 1.00 0.00 H new ATOM 0 HA ARG A 31 14.832 7.346 1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 31 14.940 6.218 -0.541 1.00 0.00 H new ATOM 0 HB3 ARG A 31 14.213 7.574 -1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 31 16.232 8.609 -1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 31 16.548 8.491 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 31 17.165 6.030 -0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 31 17.057 6.338 -1.990 1.00 0.00 H new ATOM 0 HE ARG A 31 19.177 7.259 -0.160 1.00 0.00 H new ATOM 0 HH11 ARG A 31 17.553 7.647 -3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 31 18.942 8.425 -4.057 1.00 0.00 H new ATOM 0 HH21 ARG A 31 20.983 8.270 -1.157 1.00 0.00 H new ATOM 0 HH22 ARG A 31 20.888 8.779 -2.846 1.00 0.00 H new ATOM 576 N GLY A 32 14.535 10.002 -0.268 1.00 0.00 N ATOM 577 CA GLY A 32 14.684 11.443 -0.285 1.00 0.00 C ATOM 578 C GLY A 32 14.583 11.967 -1.711 1.00 0.00 C ATOM 579 O GLY A 32 15.309 11.515 -2.594 1.00 0.00 O ATOM 0 H GLY A 32 14.509 9.570 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 32 13.914 11.903 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 32 15.646 11.721 0.145 1.00 0.00 H new TER 583 GLY A 32