USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 281 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 23 ASN : amide:sc= -0.696 K(o=-0.16,f=-7.2!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.535 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0996 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.00769 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -2.29 K(o=-2.3,f=-4.6!) USER MOD Single : A 27 ASN : amide:sc= -0.0497 X(o=-0.05,f=-0.11) USER MOD Single : A 29 SER OG : rot -140:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.984 6.326 -2.526 1.00 1.00 N ATOM 2 CA GLY A 1 -14.261 5.658 -3.612 1.00 1.00 C ATOM 3 C GLY A 1 -13.964 4.208 -3.272 1.00 1.00 C ATOM 4 O GLY A 1 -14.470 3.672 -2.285 1.00 1.00 O ATOM 0 H1 GLY A 1 -15.837 6.783 -2.907 1.00 1.00 H new ATOM 0 H2 GLY A 1 -15.258 5.625 -1.809 1.00 1.00 H new ATOM 0 H3 GLY A 1 -14.371 7.045 -2.091 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -14.852 5.705 -4.527 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -13.328 6.186 -3.808 1.00 1.00 H new ATOM 10 N SER A 2 -13.074 3.603 -4.054 1.00 1.00 N ATOM 11 CA SER A 2 -12.222 2.485 -3.658 1.00 1.00 C ATOM 12 C SER A 2 -10.762 2.854 -3.977 1.00 1.00 C ATOM 13 O SER A 2 -9.978 1.998 -4.390 1.00 1.00 O ATOM 14 CB SER A 2 -12.646 1.180 -4.355 1.00 1.00 C ATOM 15 OG SER A 2 -14.022 0.899 -4.185 1.00 1.00 O ATOM 0 H SER A 2 -12.920 3.890 -5.021 1.00 1.00 H new ATOM 0 HA SER A 2 -12.325 2.304 -2.588 1.00 1.00 H new ATOM 0 HB2 SER A 2 -12.421 1.250 -5.419 1.00 1.00 H new ATOM 0 HB3 SER A 2 -12.058 0.352 -3.959 1.00 1.00 H new ATOM 0 HG SER A 2 -14.245 0.063 -4.646 1.00 1.00 H new ATOM 21 N LYS A 3 -10.397 4.141 -3.841 1.00 1.00 N ATOM 22 CA LYS A 3 -9.099 4.688 -4.248 1.00 1.00 C ATOM 23 C LYS A 3 -7.961 3.893 -3.621 1.00 1.00 C ATOM 24 O LYS A 3 -6.963 3.653 -4.294 1.00 1.00 O ATOM 25 CB LYS A 3 -8.965 6.183 -3.905 1.00 1.00 C ATOM 26 CG LYS A 3 -9.915 7.098 -4.698 1.00 1.00 C ATOM 27 CD LYS A 3 -10.958 7.826 -3.837 1.00 1.00 C ATOM 28 CE LYS A 3 -10.325 8.938 -2.990 1.00 1.00 C ATOM 29 NZ LYS A 3 -11.341 9.763 -2.303 1.00 1.00 N ATOM 0 H LYS A 3 -11.015 4.844 -3.435 1.00 1.00 H new ATOM 0 HA LYS A 3 -9.038 4.598 -5.333 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -9.153 6.318 -2.840 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -7.938 6.496 -4.090 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -9.323 7.839 -5.234 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -10.433 6.501 -5.448 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -11.726 8.253 -4.481 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -11.453 7.109 -3.183 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -9.659 8.494 -2.250 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -9.713 9.575 -3.629 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -10.868 10.501 -1.743 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -11.962 10.208 -3.009 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -11.909 9.161 -1.673 1.00 1.00 H new ATOM 43 N LEU A 4 -8.122 3.439 -2.380 1.00 1.00 N ATOM 44 CA LEU A 4 -7.355 2.333 -1.836 1.00 1.00 C ATOM 45 C LEU A 4 -8.346 1.522 -0.964 1.00 1.00 C ATOM 46 O LEU A 4 -8.947 2.110 -0.061 1.00 1.00 O ATOM 47 CB LEU A 4 -6.110 2.830 -1.079 1.00 1.00 C ATOM 48 CG LEU A 4 -4.800 2.910 -1.888 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.629 3.417 -1.043 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.352 1.528 -2.312 1.00 1.00 C ATOM 0 H LEU A 4 -8.795 3.835 -1.723 1.00 1.00 H new ATOM 0 HA LEU A 4 -6.944 1.690 -2.614 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.326 3.821 -0.680 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.944 2.172 -0.226 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.022 3.574 -2.723 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -2.728 3.456 -1.656 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -3.856 4.415 -0.668 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.467 2.742 -0.203 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.426 1.605 -2.882 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.184 0.913 -1.428 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.123 1.070 -2.932 1.00 1.00 H new ATOM 62 N PRO A 5 -8.603 0.234 -1.280 1.00 1.00 N ATOM 63 CA PRO A 5 -9.609 -0.619 -0.632 1.00 1.00 C ATOM 64 C PRO A 5 -9.220 -1.027 0.801 1.00 1.00 C ATOM 65 O PRO A 5 -8.139 -0.661 1.260 1.00 1.00 O ATOM 66 CB PRO A 5 -9.738 -1.855 -1.535 1.00 1.00 C ATOM 67 CG PRO A 5 -8.552 -1.854 -2.487 1.00 1.00 C ATOM 68 CD PRO A 5 -7.913 -0.483 -2.333 1.00 1.00 C ATOM 0 HA PRO A 5 -10.550 -0.080 -0.524 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -9.749 -2.767 -0.937 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -10.675 -1.827 -2.091 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -7.847 -2.647 -2.237 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -8.873 -2.025 -3.515 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -6.855 -0.584 -2.091 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -7.974 0.070 -3.270 1.00 1.00 H new ATOM 76 N PRO A 6 -10.034 -1.817 1.527 1.00 1.00 N ATOM 77 CA PRO A 6 -9.535 -2.506 2.712 1.00 1.00 C ATOM 78 C PRO A 6 -8.500 -3.573 2.319 1.00 1.00 C ATOM 79 O PRO A 6 -8.415 -3.971 1.151 1.00 1.00 O ATOM 80 CB PRO A 6 -10.768 -3.139 3.368 1.00 1.00 C ATOM 81 CG PRO A 6 -11.722 -3.360 2.195 1.00 1.00 C ATOM 82 CD PRO A 6 -11.401 -2.223 1.227 1.00 1.00 C ATOM 0 HA PRO A 6 -9.028 -1.827 3.397 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.521 -4.076 3.866 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -11.203 -2.483 4.121 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.563 -4.334 1.731 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.763 -3.326 2.517 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.492 -2.553 0.192 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -12.093 -1.391 1.358 1.00 1.00 H new ATOM 90 N GLY A 7 -7.719 -4.050 3.294 1.00 1.00 N ATOM 91 CA GLY A 7 -6.772 -5.154 3.122 1.00 1.00 C ATOM 92 C GLY A 7 -5.294 -4.762 3.206 1.00 1.00 C ATOM 93 O GLY A 7 -4.404 -5.596 3.046 1.00 1.00 O ATOM 0 H GLY A 7 -7.728 -3.672 4.241 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -6.975 -5.908 3.882 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -6.954 -5.620 2.154 1.00 1.00 H new ATOM 97 N TRP A 8 -4.992 -3.490 3.397 1.00 1.00 N ATOM 98 CA TRP A 8 -3.673 -2.976 3.086 1.00 1.00 C ATOM 99 C TRP A 8 -2.872 -2.860 4.367 1.00 1.00 C ATOM 100 O TRP A 8 -3.250 -2.158 5.306 1.00 1.00 O ATOM 101 CB TRP A 8 -3.839 -1.628 2.434 1.00 1.00 C ATOM 102 CG TRP A 8 -4.413 -1.722 1.066 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.633 -2.189 0.725 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.737 -1.467 -0.185 1.00 1.00 C ATOM 105 NE1 TRP A 8 -5.777 -2.143 -0.633 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.630 -1.712 -1.254 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.434 -1.088 -0.515 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.238 -1.570 -2.585 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.015 -0.953 -1.847 1.00 1.00 C ATOM 110 CH2 TRP A 8 -2.915 -1.210 -2.896 1.00 1.00 C ATOM 0 H TRP A 8 -5.642 -2.796 3.766 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.141 -3.643 2.408 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.485 -1.006 3.053 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.870 -1.131 2.384 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.380 -2.544 1.419 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.633 -2.398 -1.126 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.728 -0.893 0.279 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -4.952 -1.737 -3.378 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.001 -0.652 -2.067 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.595 -1.132 -3.925 1.00 1.00 H new ATOM 121 N GLU A 9 -1.722 -3.507 4.368 1.00 1.00 N ATOM 122 CA GLU A 9 -0.838 -3.655 5.520 1.00 1.00 C ATOM 123 C GLU A 9 0.242 -2.572 5.550 1.00 1.00 C ATOM 124 O GLU A 9 1.246 -2.664 6.258 1.00 1.00 O ATOM 125 CB GLU A 9 -0.205 -5.052 5.396 1.00 1.00 C ATOM 126 CG GLU A 9 0.206 -5.665 6.735 1.00 1.00 C ATOM 127 CD GLU A 9 1.186 -6.812 6.514 1.00 1.00 C ATOM 128 OE1 GLU A 9 0.764 -7.928 6.129 1.00 1.00 O ATOM 129 OE2 GLU A 9 2.406 -6.623 6.735 1.00 1.00 O ATOM 0 H GLU A 9 -1.358 -3.965 3.532 1.00 1.00 H new ATOM 0 HA GLU A 9 -1.397 -3.547 6.449 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -0.913 -5.719 4.904 1.00 1.00 H new ATOM 0 HB3 GLU A 9 0.672 -4.987 4.752 1.00 1.00 H new ATOM 0 HG2 GLU A 9 0.664 -4.903 7.366 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -0.676 -6.028 7.262 1.00 1.00 H new ATOM 136 N LYS A 10 0.013 -1.525 4.764 1.00 1.00 N ATOM 137 CA LYS A 10 1.059 -0.623 4.272 1.00 1.00 C ATOM 138 C LYS A 10 2.109 -1.528 3.618 1.00 1.00 C ATOM 139 O LYS A 10 1.785 -2.630 3.170 1.00 1.00 O ATOM 140 CB LYS A 10 1.630 0.345 5.330 1.00 1.00 C ATOM 141 CG LYS A 10 0.575 1.104 6.141 1.00 1.00 C ATOM 142 CD LYS A 10 -0.303 2.074 5.351 1.00 1.00 C ATOM 143 CE LYS A 10 -1.731 2.200 5.869 1.00 1.00 C ATOM 144 NZ LYS A 10 -1.800 2.702 7.256 1.00 1.00 N ATOM 0 H LYS A 10 -0.921 -1.271 4.443 1.00 1.00 H new ATOM 0 HA LYS A 10 0.644 0.080 3.550 1.00 1.00 H new ATOM 0 HB2 LYS A 10 2.259 -0.220 6.017 1.00 1.00 H new ATOM 0 HB3 LYS A 10 2.274 1.069 4.830 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.071 0.376 6.631 1.00 1.00 H new ATOM 0 HG3 LYS A 10 1.082 1.662 6.928 1.00 1.00 H new ATOM 0 HD2 LYS A 10 0.163 3.059 5.364 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.335 1.750 4.311 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.290 2.872 5.217 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.218 1.226 5.816 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -2.795 2.766 7.553 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -1.292 2.050 7.887 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.362 3.644 7.306 1.00 1.00 H new ATOM 158 N ARG A 11 3.324 -1.042 3.435 1.00 1.00 N ATOM 159 CA ARG A 11 4.506 -1.860 3.226 1.00 1.00 C ATOM 160 C ARG A 11 5.705 -0.938 3.389 1.00 1.00 C ATOM 161 O ARG A 11 5.553 0.229 3.757 1.00 1.00 O ATOM 162 CB ARG A 11 4.513 -2.570 1.849 1.00 1.00 C ATOM 163 CG ARG A 11 4.948 -4.029 2.055 1.00 1.00 C ATOM 164 CD ARG A 11 5.505 -4.703 0.791 1.00 1.00 C ATOM 165 NE ARG A 11 6.204 -5.943 1.144 1.00 1.00 N ATOM 166 CZ ARG A 11 7.334 -6.003 1.865 1.00 1.00 C ATOM 167 NH1 ARG A 11 8.135 -4.942 1.998 1.00 1.00 N ATOM 168 NH2 ARG A 11 7.635 -7.129 2.487 1.00 1.00 N ATOM 0 H ARG A 11 3.521 -0.041 3.427 1.00 1.00 H new ATOM 0 HA ARG A 11 4.530 -2.671 3.954 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.522 -2.530 1.397 1.00 1.00 H new ATOM 0 HB3 ARG A 11 5.195 -2.064 1.166 1.00 1.00 H new ATOM 0 HG2 ARG A 11 5.707 -4.064 2.836 1.00 1.00 H new ATOM 0 HG3 ARG A 11 4.094 -4.604 2.414 1.00 1.00 H new ATOM 0 HD2 ARG A 11 4.692 -4.920 0.098 1.00 1.00 H new ATOM 0 HD3 ARG A 11 6.188 -4.025 0.279 1.00 1.00 H new ATOM 0 HE ARG A 11 5.803 -6.822 0.818 1.00 1.00 H new ATOM 0 HH11 ARG A 11 7.893 -4.060 1.546 1.00 1.00 H new ATOM 0 HH12 ARG A 11 8.989 -5.014 2.552 1.00 1.00 H new ATOM 0 HH21 ARG A 11 7.013 -7.934 2.414 1.00 1.00 H new ATOM 0 HH22 ARG A 11 8.490 -7.194 3.040 1.00 1.00 H new ATOM 182 N MET A 12 6.891 -1.451 3.089 1.00 1.00 N ATOM 183 CA MET A 12 8.081 -0.664 2.837 1.00 1.00 C ATOM 184 C MET A 12 8.669 -1.119 1.502 1.00 1.00 C ATOM 185 O MET A 12 8.424 -2.250 1.067 1.00 1.00 O ATOM 186 CB MET A 12 9.056 -0.849 4.006 1.00 1.00 C ATOM 187 CG MET A 12 8.814 0.187 5.114 1.00 1.00 C ATOM 188 SD MET A 12 8.773 -0.481 6.798 1.00 1.00 S ATOM 189 CE MET A 12 7.062 -1.078 6.832 1.00 1.00 C ATOM 0 H MET A 12 7.051 -2.455 3.013 1.00 1.00 H new ATOM 0 HA MET A 12 7.860 0.401 2.768 1.00 1.00 H new ATOM 0 HB2 MET A 12 8.947 -1.853 4.416 1.00 1.00 H new ATOM 0 HB3 MET A 12 10.080 -0.762 3.643 1.00 1.00 H new ATOM 0 HG2 MET A 12 9.597 0.944 5.059 1.00 1.00 H new ATOM 0 HG3 MET A 12 7.868 0.692 4.917 1.00 1.00 H new ATOM 0 HE1 MET A 12 6.852 -1.527 7.803 1.00 1.00 H new ATOM 0 HE2 MET A 12 6.382 -0.243 6.664 1.00 1.00 H new ATOM 0 HE3 MET A 12 6.921 -1.824 6.050 1.00 1.00 H new ATOM 199 N SER A 13 9.430 -0.236 0.857 1.00 1.00 N ATOM 200 CA SER A 13 10.107 -0.447 -0.419 1.00 1.00 C ATOM 201 C SER A 13 11.440 0.315 -0.408 1.00 1.00 C ATOM 202 O SER A 13 11.711 1.062 0.537 1.00 1.00 O ATOM 203 CB SER A 13 9.167 0.025 -1.532 1.00 1.00 C ATOM 204 OG SER A 13 9.708 -0.093 -2.827 1.00 1.00 O ATOM 0 H SER A 13 9.599 0.697 1.233 1.00 1.00 H new ATOM 0 HA SER A 13 10.339 -1.498 -0.590 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.243 -0.551 -1.482 1.00 1.00 H new ATOM 0 HB3 SER A 13 8.903 1.067 -1.353 1.00 1.00 H new ATOM 0 HG SER A 13 9.054 0.224 -3.485 1.00 1.00 H new ATOM 210 N ARG A 14 12.259 0.135 -1.454 1.00 1.00 N ATOM 211 CA ARG A 14 13.655 0.572 -1.598 1.00 1.00 C ATOM 212 C ARG A 14 14.374 0.671 -0.254 1.00 1.00 C ATOM 213 O ARG A 14 14.749 1.761 0.184 1.00 1.00 O ATOM 214 CB ARG A 14 13.797 1.818 -2.488 1.00 1.00 C ATOM 215 CG ARG A 14 12.930 3.022 -2.094 1.00 1.00 C ATOM 216 CD ARG A 14 13.719 4.333 -2.083 1.00 1.00 C ATOM 217 NE ARG A 14 14.546 4.459 -0.871 1.00 1.00 N ATOM 218 CZ ARG A 14 14.964 5.619 -0.353 1.00 1.00 C ATOM 219 NH1 ARG A 14 14.752 6.758 -1.003 1.00 1.00 N ATOM 220 NH2 ARG A 14 15.580 5.653 0.820 1.00 1.00 N ATOM 0 H ARG A 14 11.937 -0.359 -2.287 1.00 1.00 H new ATOM 0 HA ARG A 14 14.181 -0.214 -2.141 1.00 1.00 H new ATOM 0 HB2 ARG A 14 14.842 2.129 -2.482 1.00 1.00 H new ATOM 0 HB3 ARG A 14 13.554 1.539 -3.513 1.00 1.00 H new ATOM 0 HG2 ARG A 14 12.096 3.109 -2.791 1.00 1.00 H new ATOM 0 HG3 ARG A 14 12.503 2.850 -1.106 1.00 1.00 H new ATOM 0 HD2 ARG A 14 14.357 4.382 -2.966 1.00 1.00 H new ATOM 0 HD3 ARG A 14 13.028 5.174 -2.142 1.00 1.00 H new ATOM 0 HE ARG A 14 14.819 3.601 -0.393 1.00 1.00 H new ATOM 0 HH11 ARG A 14 14.269 6.750 -1.901 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.073 7.640 -0.604 1.00 1.00 H new ATOM 0 HH21 ARG A 14 15.740 4.789 1.337 1.00 1.00 H new ATOM 0 HH22 ARG A 14 15.894 6.544 1.205 1.00 1.00 H new ATOM 234 N SER A 15 14.542 -0.495 0.369 1.00 1.00 N ATOM 235 CA SER A 15 15.190 -0.740 1.645 1.00 1.00 C ATOM 236 C SER A 15 14.723 0.239 2.719 1.00 1.00 C ATOM 237 O SER A 15 15.371 1.233 3.038 1.00 1.00 O ATOM 238 CB SER A 15 16.702 -0.766 1.496 1.00 1.00 C ATOM 239 OG SER A 15 17.099 -1.558 0.388 1.00 1.00 O ATOM 0 H SER A 15 14.197 -1.361 -0.046 1.00 1.00 H new ATOM 0 HA SER A 15 14.887 -1.730 1.986 1.00 1.00 H new ATOM 0 HB2 SER A 15 17.074 0.251 1.371 1.00 1.00 H new ATOM 0 HB3 SER A 15 17.152 -1.160 2.407 1.00 1.00 H new ATOM 0 HG SER A 15 18.076 -1.554 0.317 1.00 1.00 H new ATOM 245 N SER A 16 13.558 -0.084 3.262 1.00 1.00 N ATOM 246 CA SER A 16 12.801 0.666 4.258 1.00 1.00 C ATOM 247 C SER A 16 12.784 2.186 3.998 1.00 1.00 C ATOM 248 O SER A 16 12.860 2.997 4.925 1.00 1.00 O ATOM 249 CB SER A 16 13.268 0.241 5.659 1.00 1.00 C ATOM 250 OG SER A 16 12.145 -0.015 6.480 1.00 1.00 O ATOM 0 H SER A 16 13.079 -0.945 2.998 1.00 1.00 H new ATOM 0 HA SER A 16 11.744 0.412 4.180 1.00 1.00 H new ATOM 0 HB2 SER A 16 13.891 -0.651 5.590 1.00 1.00 H new ATOM 0 HB3 SER A 16 13.882 1.025 6.101 1.00 1.00 H new ATOM 0 HG SER A 16 12.447 -0.287 7.372 1.00 1.00 H new ATOM 256 N GLY A 17 12.684 2.570 2.723 1.00 1.00 N ATOM 257 CA GLY A 17 12.640 3.942 2.257 1.00 1.00 C ATOM 258 C GLY A 17 11.201 4.376 2.062 1.00 1.00 C ATOM 259 O GLY A 17 10.604 4.986 2.949 1.00 1.00 O ATOM 0 H GLY A 17 12.630 1.896 1.959 1.00 1.00 H new ATOM 0 HA2 GLY A 17 13.131 4.596 2.978 1.00 1.00 H new ATOM 0 HA3 GLY A 17 13.187 4.034 1.319 1.00 1.00 H new ATOM 263 N ARG A 18 10.636 4.068 0.893 1.00 1.00 N ATOM 264 CA ARG A 18 9.258 4.448 0.597 1.00 1.00 C ATOM 265 C ARG A 18 8.320 3.598 1.410 1.00 1.00 C ATOM 266 O ARG A 18 8.616 2.438 1.708 1.00 1.00 O ATOM 267 CB ARG A 18 8.902 4.270 -0.888 1.00 1.00 C ATOM 268 CG ARG A 18 9.814 5.042 -1.841 1.00 1.00 C ATOM 269 CD ARG A 18 9.445 4.697 -3.283 1.00 1.00 C ATOM 270 NE ARG A 18 10.434 5.213 -4.234 1.00 1.00 N ATOM 271 CZ ARG A 18 10.303 6.299 -4.995 1.00 1.00 C ATOM 272 NH1 ARG A 18 9.260 7.115 -4.864 1.00 1.00 N ATOM 273 NH2 ARG A 18 11.237 6.543 -5.901 1.00 1.00 N ATOM 0 H ARG A 18 11.108 3.561 0.144 1.00 1.00 H new ATOM 0 HA ARG A 18 9.158 5.504 0.847 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.946 3.210 -1.137 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.873 4.592 -1.046 1.00 1.00 H new ATOM 0 HG2 ARG A 18 9.710 6.114 -1.673 1.00 1.00 H new ATOM 0 HG3 ARG A 18 10.857 4.789 -1.650 1.00 1.00 H new ATOM 0 HD2 ARG A 18 9.367 3.615 -3.390 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.464 5.112 -3.517 1.00 1.00 H new ATOM 0 HE ARG A 18 11.306 4.691 -4.322 1.00 1.00 H new ATOM 0 HH11 ARG A 18 8.540 6.915 -4.170 1.00 1.00 H new ATOM 0 HH12 ARG A 18 9.181 7.941 -5.458 1.00 1.00 H new ATOM 0 HH21 ARG A 18 12.029 5.908 -6.001 1.00 1.00 H new ATOM 0 HH22 ARG A 18 11.165 7.366 -6.499 1.00 1.00 H new ATOM 287 N VAL A 19 7.138 4.148 1.613 1.00 1.00 N ATOM 288 CA VAL A 19 6.010 3.478 2.205 1.00 1.00 C ATOM 289 C VAL A 19 4.970 3.351 1.094 1.00 1.00 C ATOM 290 O VAL A 19 3.837 3.813 1.207 1.00 1.00 O ATOM 291 CB VAL A 19 5.638 4.234 3.499 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.903 5.572 3.321 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.848 3.328 4.452 1.00 1.00 C ATOM 0 H VAL A 19 6.936 5.114 1.357 1.00 1.00 H new ATOM 0 HA VAL A 19 6.172 2.459 2.557 1.00 1.00 H new ATOM 0 HB VAL A 19 6.604 4.503 3.926 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.696 6.007 4.299 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.526 6.256 2.744 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.964 5.404 2.793 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.597 3.882 5.356 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.932 2.997 3.963 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.453 2.460 4.714 1.00 1.00 H new ATOM 303 N TYR A 20 5.358 2.736 -0.034 1.00 1.00 N ATOM 304 CA TYR A 20 4.330 2.186 -0.907 1.00 1.00 C ATOM 305 C TYR A 20 3.590 1.157 -0.042 1.00 1.00 C ATOM 306 O TYR A 20 4.178 0.533 0.848 1.00 1.00 O ATOM 307 CB TYR A 20 4.892 1.662 -2.252 1.00 1.00 C ATOM 308 CG TYR A 20 5.203 0.180 -2.397 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.826 -0.505 -1.354 1.00 1.00 C ATOM 310 CD2 TYR A 20 4.911 -0.521 -3.582 1.00 1.00 C ATOM 311 CE1 TYR A 20 6.134 -1.865 -1.450 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.152 -1.910 -3.658 1.00 1.00 C ATOM 313 CZ TYR A 20 5.766 -2.592 -2.593 1.00 1.00 C ATOM 314 OH TYR A 20 6.008 -3.929 -2.649 1.00 1.00 O ATOM 0 H TYR A 20 6.322 2.614 -0.345 1.00 1.00 H new ATOM 0 HA TYR A 20 3.628 2.942 -1.260 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.177 1.925 -3.032 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.809 2.212 -2.461 1.00 1.00 H new ATOM 0 HD1 TYR A 20 6.077 0.029 -0.449 1.00 1.00 H new ATOM 0 HD2 TYR A 20 4.503 0.004 -4.433 1.00 1.00 H new ATOM 0 HE1 TYR A 20 6.656 -2.358 -0.643 1.00 1.00 H new ATOM 0 HE2 TYR A 20 4.861 -2.455 -4.544 1.00 1.00 H new ATOM 0 HH TYR A 20 5.692 -4.283 -3.507 1.00 1.00 H new ATOM 324 N TYR A 21 2.289 1.031 -0.217 1.00 1.00 N ATOM 325 CA TYR A 21 1.509 0.072 0.539 1.00 1.00 C ATOM 326 C TYR A 21 1.372 -1.196 -0.273 1.00 1.00 C ATOM 327 O TYR A 21 1.617 -1.155 -1.474 1.00 1.00 O ATOM 328 CB TYR A 21 0.156 0.680 0.874 1.00 1.00 C ATOM 329 CG TYR A 21 0.179 1.970 1.654 1.00 1.00 C ATOM 330 CD1 TYR A 21 1.297 2.403 2.385 1.00 1.00 C ATOM 331 CD2 TYR A 21 -0.996 2.726 1.687 1.00 1.00 C ATOM 332 CE1 TYR A 21 1.239 3.619 3.072 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.056 3.917 2.424 1.00 1.00 C ATOM 334 CZ TYR A 21 0.072 4.395 3.095 1.00 1.00 C ATOM 335 OH TYR A 21 -0.019 5.543 3.817 1.00 1.00 O ATOM 0 H TYR A 21 1.747 1.585 -0.881 1.00 1.00 H new ATOM 0 HA TYR A 21 2.004 -0.178 1.478 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.382 0.853 -0.058 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.418 -0.053 1.441 1.00 1.00 H new ATOM 0 HD1 TYR A 21 2.194 1.802 2.416 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -1.865 2.390 1.140 1.00 1.00 H new ATOM 0 HE1 TYR A 21 2.115 3.969 3.598 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -1.982 4.470 2.473 1.00 1.00 H new ATOM 0 HH TYR A 21 -0.910 5.934 3.699 1.00 1.00 H new ATOM 345 N PHE A 22 0.930 -2.287 0.349 1.00 1.00 N ATOM 346 CA PHE A 22 0.585 -3.522 -0.325 1.00 1.00 C ATOM 347 C PHE A 22 -0.681 -4.095 0.329 1.00 1.00 C ATOM 348 O PHE A 22 -0.923 -3.888 1.524 1.00 1.00 O ATOM 349 CB PHE A 22 1.807 -4.458 -0.300 1.00 1.00 C ATOM 350 CG PHE A 22 1.529 -5.908 -0.642 1.00 1.00 C ATOM 351 CD1 PHE A 22 0.987 -6.773 0.329 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.804 -6.396 -1.931 1.00 1.00 C ATOM 353 CE1 PHE A 22 0.682 -8.104 -0.004 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.529 -7.736 -2.252 1.00 1.00 C ATOM 355 CZ PHE A 22 0.957 -8.589 -1.292 1.00 1.00 C ATOM 0 H PHE A 22 0.801 -2.331 1.360 1.00 1.00 H new ATOM 0 HA PHE A 22 0.344 -3.373 -1.378 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.550 -4.075 -0.999 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.253 -4.417 0.694 1.00 1.00 H new ATOM 0 HD1 PHE A 22 0.806 -6.413 1.331 1.00 1.00 H new ATOM 0 HD2 PHE A 22 2.228 -5.739 -2.677 1.00 1.00 H new ATOM 0 HE1 PHE A 22 0.235 -8.755 0.733 1.00 1.00 H new ATOM 0 HE2 PHE A 22 1.758 -8.112 -3.238 1.00 1.00 H new ATOM 0 HZ PHE A 22 0.730 -9.614 -1.545 1.00 1.00 H new ATOM 365 N ASN A 23 -1.487 -4.791 -0.471 1.00 1.00 N ATOM 366 CA ASN A 23 -2.732 -5.477 -0.154 1.00 1.00 C ATOM 367 C ASN A 23 -2.592 -6.958 -0.412 1.00 1.00 C ATOM 368 O ASN A 23 -2.014 -7.351 -1.422 1.00 1.00 O ATOM 369 CB ASN A 23 -3.821 -5.025 -1.128 1.00 1.00 C ATOM 370 CG ASN A 23 -5.225 -5.447 -0.727 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.439 -6.019 0.324 1.00 1.00 O ATOM 372 ND2 ASN A 23 -6.223 -5.227 -1.560 1.00 1.00 N ATOM 0 H ASN A 23 -1.257 -4.897 -1.459 1.00 1.00 H new ATOM 0 HA ASN A 23 -2.971 -5.259 0.887 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.790 -3.939 -1.213 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.600 -5.428 -2.116 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -7.165 -5.536 -1.320 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -6.053 -4.748 -2.444 1.00 1.00 H new ATOM 379 N HIS A 24 -3.257 -7.765 0.399 1.00 1.00 N ATOM 380 CA HIS A 24 -3.450 -9.167 0.097 1.00 1.00 C ATOM 381 C HIS A 24 -4.601 -9.370 -0.895 1.00 1.00 C ATOM 382 O HIS A 24 -4.393 -10.069 -1.885 1.00 1.00 O ATOM 383 CB HIS A 24 -3.624 -9.983 1.382 1.00 1.00 C ATOM 384 CG HIS A 24 -4.585 -9.427 2.396 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.328 -8.408 3.280 1.00 1.00 N ATOM 386 CD2 HIS A 24 -5.892 -9.787 2.565 1.00 1.00 C ATOM 387 CE1 HIS A 24 -5.481 -8.123 3.900 1.00 1.00 C ATOM 388 NE2 HIS A 24 -6.434 -8.993 3.565 1.00 1.00 N ATOM 0 H HIS A 24 -3.675 -7.465 1.280 1.00 1.00 H new ATOM 0 HA HIS A 24 -2.552 -9.540 -0.395 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -3.955 -10.985 1.109 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.648 -10.088 1.856 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -6.413 -10.557 2.015 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.620 -7.297 4.582 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -7.371 -9.061 3.963 1.00 1.00 H new ATOM 396 N ILE A 25 -5.786 -8.779 -0.687 1.00 1.00 N ATOM 397 CA ILE A 25 -6.986 -9.131 -1.462 1.00 1.00 C ATOM 398 C ILE A 25 -6.778 -8.905 -2.961 1.00 1.00 C ATOM 399 O ILE A 25 -7.246 -9.707 -3.775 1.00 1.00 O ATOM 400 CB ILE A 25 -8.257 -8.409 -0.944 1.00 1.00 C ATOM 401 CG1 ILE A 25 -8.554 -8.722 0.539 1.00 1.00 C ATOM 402 CG2 ILE A 25 -9.490 -8.816 -1.756 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.074 -7.596 1.422 1.00 1.00 C ATOM 0 H ILE A 25 -5.940 -8.053 0.013 1.00 1.00 H new ATOM 0 HA ILE A 25 -7.151 -10.198 -1.313 1.00 1.00 H new ATOM 0 HB ILE A 25 -8.054 -7.344 -1.053 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -9.625 -8.870 0.678 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -8.063 -9.652 0.826 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -10.367 -8.295 -1.372 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -9.340 -8.551 -2.803 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -9.642 -9.892 -1.673 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.291 -7.833 2.464 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -6.999 -7.467 1.295 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -8.585 -6.674 1.145 1.00 1.00 H new ATOM 415 N THR A 26 -6.079 -7.837 -3.340 1.00 1.00 N ATOM 416 CA THR A 26 -5.858 -7.501 -4.740 1.00 1.00 C ATOM 417 C THR A 26 -4.397 -7.687 -5.143 1.00 1.00 C ATOM 418 O THR A 26 -4.021 -7.287 -6.244 1.00 1.00 O ATOM 419 CB THR A 26 -6.398 -6.095 -5.039 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.692 -5.068 -4.362 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.872 -5.962 -4.643 1.00 1.00 C ATOM 0 H THR A 26 -5.652 -7.183 -2.684 1.00 1.00 H new ATOM 0 HA THR A 26 -6.419 -8.198 -5.362 1.00 1.00 H new ATOM 0 HB THR A 26 -6.268 -5.974 -6.114 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.080 -4.198 -4.592 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.220 -4.954 -4.869 1.00 1.00 H new ATOM 0 HG22 THR A 26 -8.466 -6.685 -5.203 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.980 -6.152 -3.575 1.00 1.00 H new ATOM 429 N ASN A 27 -3.563 -8.251 -4.253 1.00 1.00 N ATOM 430 CA ASN A 27 -2.115 -8.447 -4.401 1.00 1.00 C ATOM 431 C ASN A 27 -1.338 -7.201 -4.867 1.00 1.00 C ATOM 432 O ASN A 27 -0.191 -7.315 -5.312 1.00 1.00 O ATOM 433 CB ASN A 27 -1.845 -9.698 -5.253 1.00 1.00 C ATOM 434 CG ASN A 27 -2.065 -9.516 -6.745 1.00 1.00 C ATOM 435 OD1 ASN A 27 -3.100 -9.896 -7.289 1.00 1.00 O ATOM 436 ND2 ASN A 27 -1.093 -8.988 -7.460 1.00 1.00 N ATOM 0 H ASN A 27 -3.904 -8.602 -3.358 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.711 -8.617 -3.403 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.816 -10.016 -5.089 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -2.488 -10.505 -4.902 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.197 -8.893 -8.470 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.236 -8.674 -7.003 1.00 1.00 H new ATOM 443 N ALA A 28 -1.972 -6.028 -4.813 1.00 1.00 N ATOM 444 CA ALA A 28 -1.531 -4.781 -5.410 1.00 1.00 C ATOM 445 C ALA A 28 -0.684 -3.983 -4.426 1.00 1.00 C ATOM 446 O ALA A 28 -0.617 -4.311 -3.240 1.00 1.00 O ATOM 447 CB ALA A 28 -2.772 -3.965 -5.797 1.00 1.00 C ATOM 0 H ALA A 28 -2.859 -5.925 -4.320 1.00 1.00 H new ATOM 0 HA ALA A 28 -0.923 -4.995 -6.289 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.462 -3.023 -6.248 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.370 -4.530 -6.512 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.367 -3.762 -4.906 1.00 1.00 H new ATOM 453 N SER A 29 -0.127 -2.875 -4.908 1.00 1.00 N ATOM 454 CA SER A 29 0.581 -1.886 -4.113 1.00 1.00 C ATOM 455 C SER A 29 0.233 -0.475 -4.597 1.00 1.00 C ATOM 456 O SER A 29 -0.320 -0.352 -5.691 1.00 1.00 O ATOM 457 CB SER A 29 2.087 -2.143 -4.171 1.00 1.00 C ATOM 458 OG SER A 29 2.478 -2.700 -5.415 1.00 1.00 O ATOM 0 H SER A 29 -0.160 -2.636 -5.899 1.00 1.00 H new ATOM 0 HA SER A 29 0.268 -1.970 -3.072 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.622 -1.208 -4.007 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.372 -2.819 -3.364 1.00 1.00 H new ATOM 0 HG SER A 29 3.157 -3.390 -5.265 1.00 1.00 H new ATOM 464 N GLN A 30 0.526 0.594 -3.832 1.00 1.00 N ATOM 465 CA GLN A 30 0.158 1.974 -4.204 1.00 1.00 C ATOM 466 C GLN A 30 0.631 3.008 -3.172 1.00 1.00 C ATOM 467 O GLN A 30 1.427 2.685 -2.298 1.00 1.00 O ATOM 468 CB GLN A 30 -1.362 2.129 -4.465 1.00 1.00 C ATOM 469 CG GLN A 30 -1.651 2.645 -5.881 1.00 1.00 C ATOM 470 CD GLN A 30 -3.113 3.050 -6.013 1.00 1.00 C ATOM 471 OE1 GLN A 30 -4.018 2.245 -5.808 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.371 4.307 -6.328 1.00 1.00 N ATOM 0 H GLN A 30 1.022 0.526 -2.943 1.00 1.00 H new ATOM 0 HA GLN A 30 0.682 2.174 -5.139 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.855 1.167 -4.322 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.787 2.817 -3.734 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -1.010 3.498 -6.101 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -1.414 1.872 -6.612 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -2.604 4.959 -6.494 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.337 4.626 -6.405 1.00 1.00 H new ATOM 481 N TRP A 31 0.155 4.253 -3.302 1.00 1.00 N ATOM 482 CA TRP A 31 0.747 5.466 -2.742 1.00 1.00 C ATOM 483 C TRP A 31 -0.271 6.372 -2.020 1.00 1.00 C ATOM 484 O TRP A 31 0.122 7.309 -1.325 1.00 1.00 O ATOM 485 CB TRP A 31 1.316 6.237 -3.930 1.00 1.00 C ATOM 486 CG TRP A 31 2.192 5.425 -4.834 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.814 4.899 -6.019 1.00 1.00 C ATOM 488 CD2 TRP A 31 3.550 4.956 -4.606 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.832 4.129 -6.539 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.945 4.161 -5.725 1.00 1.00 C ATOM 491 CE3 TRP A 31 4.489 5.117 -3.568 1.00 1.00 C ATOM 492 CZ2 TRP A 31 5.226 3.602 -5.826 1.00 1.00 C ATOM 493 CZ3 TRP A 31 5.769 4.565 -3.663 1.00 1.00 C ATOM 494 CH2 TRP A 31 6.152 3.819 -4.793 1.00 1.00 C ATOM 0 H TRP A 31 -0.697 4.447 -3.828 1.00 1.00 H new ATOM 0 HA TRP A 31 1.491 5.184 -1.997 1.00 1.00 H new ATOM 0 HB2 TRP A 31 0.489 6.642 -4.514 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.889 7.086 -3.556 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.855 5.058 -6.490 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.770 3.604 -7.411 1.00 1.00 H new ATOM 0 HE3 TRP A 31 4.215 5.676 -2.685 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.498 3.011 -6.688 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 6.474 4.713 -2.858 1.00 1.00 H new ATOM 0 HH2 TRP A 31 7.151 3.416 -4.865 1.00 1.00 H new ATOM 505 N GLU A 32 -1.569 6.140 -2.227 1.00 1.00 N ATOM 506 CA GLU A 32 -2.696 6.847 -1.590 1.00 1.00 C ATOM 507 C GLU A 32 -2.851 6.402 -0.126 1.00 1.00 C ATOM 508 O GLU A 32 -1.906 5.904 0.478 1.00 1.00 O ATOM 509 CB GLU A 32 -3.960 6.675 -2.467 1.00 1.00 C ATOM 510 CG GLU A 32 -4.912 7.883 -2.441 1.00 1.00 C ATOM 511 CD GLU A 32 -4.315 9.114 -3.120 1.00 1.00 C ATOM 512 OE1 GLU A 32 -4.500 9.286 -4.343 1.00 1.00 O ATOM 513 OE2 GLU A 32 -3.630 9.908 -2.433 1.00 1.00 O ATOM 0 H GLU A 32 -1.885 5.419 -2.875 1.00 1.00 H new ATOM 0 HA GLU A 32 -2.509 7.919 -1.533 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -3.653 6.491 -3.496 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -4.503 5.791 -2.133 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -5.846 7.616 -2.936 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -5.157 8.126 -1.407 1.00 1.00 H new ATOM 520 N ARG A 33 -4.032 6.596 0.461 1.00 1.00 N ATOM 521 CA ARG A 33 -4.401 6.170 1.827 1.00 1.00 C ATOM 522 C ARG A 33 -5.623 5.233 1.859 1.00 1.00 C ATOM 523 O ARG A 33 -6.722 5.721 1.599 1.00 1.00 O ATOM 524 CB ARG A 33 -4.612 7.417 2.694 1.00 1.00 C ATOM 525 CG ARG A 33 -3.260 7.995 3.149 1.00 1.00 C ATOM 526 CD ARG A 33 -3.286 9.519 3.087 1.00 1.00 C ATOM 527 NE ARG A 33 -2.039 10.121 3.573 1.00 1.00 N ATOM 528 CZ ARG A 33 -1.673 10.275 4.850 1.00 1.00 C ATOM 529 NH1 ARG A 33 -2.455 9.883 5.850 1.00 1.00 N ATOM 530 NH2 ARG A 33 -0.497 10.831 5.092 1.00 1.00 N ATOM 0 H ARG A 33 -4.796 7.074 -0.016 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.582 5.577 2.234 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -5.164 8.169 2.131 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -5.217 7.163 3.565 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -3.042 7.670 4.166 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.461 7.612 2.514 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.462 9.835 2.059 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -4.121 9.890 3.682 1.00 1.00 H new ATOM 0 HE ARG A 33 -1.385 10.456 2.865 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -3.359 9.453 5.652 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -2.152 10.012 6.815 1.00 1.00 H new ATOM 0 HH21 ARG A 33 0.097 11.126 4.317 1.00 1.00 H new ATOM 0 HH22 ARG A 33 -0.184 10.965 6.054 1.00 1.00 H new ATOM 544 N PRO A 34 -5.483 3.909 2.098 1.00 1.00 N ATOM 545 CA PRO A 34 -6.613 2.995 2.210 1.00 1.00 C ATOM 546 C PRO A 34 -7.497 3.371 3.389 1.00 1.00 C ATOM 547 O PRO A 34 -7.014 3.842 4.425 1.00 1.00 O ATOM 548 CB PRO A 34 -6.052 1.566 2.289 1.00 1.00 C ATOM 549 CG PRO A 34 -4.553 1.702 2.075 1.00 1.00 C ATOM 550 CD PRO A 34 -4.250 3.177 2.284 1.00 1.00 C ATOM 0 HA PRO A 34 -7.263 3.059 1.338 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -6.270 1.112 3.256 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -6.500 0.927 1.528 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -3.997 1.083 2.779 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.268 1.380 1.073 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -3.851 3.348 3.284 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -3.493 3.516 1.577 1.00 1.00 H new ATOM 558 N SER A 35 -8.795 3.153 3.209 1.00 1.00 N ATOM 559 CA SER A 35 -9.845 3.563 4.121 1.00 1.00 C ATOM 560 C SER A 35 -10.556 2.274 4.540 1.00 1.00 C ATOM 561 O SER A 35 -10.303 1.737 5.622 1.00 1.00 O ATOM 562 CB SER A 35 -10.714 4.616 3.400 1.00 1.00 C ATOM 563 OG SER A 35 -11.520 5.403 4.262 1.00 1.00 O ATOM 0 H SER A 35 -9.154 2.665 2.388 1.00 1.00 H new ATOM 0 HA SER A 35 -9.508 4.055 5.034 1.00 1.00 H new ATOM 0 HB2 SER A 35 -10.062 5.277 2.829 1.00 1.00 H new ATOM 0 HB3 SER A 35 -11.359 4.107 2.684 1.00 1.00 H new ATOM 0 HG SER A 35 -12.037 6.045 3.731 1.00 1.00 H new ATOM 569 N GLY A 36 -11.372 1.713 3.654 1.00 1.00 N ATOM 570 CA GLY A 36 -12.159 0.521 3.883 1.00 1.00 C ATOM 571 C GLY A 36 -13.196 0.439 2.785 1.00 1.00 C ATOM 572 O GLY A 36 -13.242 1.359 1.936 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.981 -0.529 2.789 1.00 1.00 O ATOM 0 H GLY A 36 -11.504 2.098 2.719 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -11.523 -0.364 3.876 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -12.639 0.561 4.861 1.00 1.00 H new TER 577 GLY A 36