USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=12 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= -0.515 K(o=-0.42,f=-8.5!) USER MOD Set 1.2: A 26 THR OG1 : rot 180:sc= 0.093 USER MOD Single : A 1 GLY N :NH3+ -142:sc= 0.0786 (180deg=0) USER MOD Single : A 2 SER OG : rot -148:sc= 1.21 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 152:sc= -0.301 (180deg=-0.898) USER MOD Single : A 12 MET CE :methyl -143:sc= -0.102 (180deg=-0.447) USER MOD Single : A 13 SER OG : rot 120:sc= -0.0116 USER MOD Single : A 15 SER OG : rot 41:sc= 1.07 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 120:sc= 1.22 USER MOD Single : A 24 HIS : no HD1:sc= -2.7! K(o=-2.7!,f=-1.8) USER MOD Single : A 27 ASN : amide:sc= 0 K(o=0,f=0.7) USER MOD Single : A 29 SER OG : rot 164:sc= 0 USER MOD Single : A 30 GLN : amide:sc=0.000338 X(o=0.00034,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.678 9.979 -2.054 1.00 1.00 N ATOM 2 CA GLY A 1 -10.951 9.557 -3.434 1.00 1.00 C ATOM 3 C GLY A 1 -10.140 8.317 -3.748 1.00 1.00 C ATOM 4 O GLY A 1 -9.996 7.468 -2.870 1.00 1.00 O ATOM 0 H1 GLY A 1 -11.556 10.325 -1.617 1.00 1.00 H new ATOM 0 H2 GLY A 1 -10.315 9.171 -1.509 1.00 1.00 H new ATOM 0 H3 GLY A 1 -9.970 10.741 -2.058 1.00 1.00 H new ATOM 0 HA2 GLY A 1 -12.014 9.352 -3.560 1.00 1.00 H new ATOM 0 HA3 GLY A 1 -10.696 10.358 -4.128 1.00 1.00 H new ATOM 10 N SER A 2 -9.611 8.192 -4.970 1.00 1.00 N ATOM 11 CA SER A 2 -8.991 6.975 -5.504 1.00 1.00 C ATOM 12 C SER A 2 -9.894 5.738 -5.330 1.00 1.00 C ATOM 13 O SER A 2 -11.103 5.871 -5.117 1.00 1.00 O ATOM 14 CB SER A 2 -7.568 6.818 -4.943 1.00 1.00 C ATOM 15 OG SER A 2 -6.751 7.846 -5.460 1.00 1.00 O ATOM 0 H SER A 2 -9.603 8.963 -5.638 1.00 1.00 H new ATOM 0 HA SER A 2 -8.884 7.071 -6.585 1.00 1.00 H new ATOM 0 HB2 SER A 2 -7.586 6.864 -3.854 1.00 1.00 H new ATOM 0 HB3 SER A 2 -7.162 5.843 -5.214 1.00 1.00 H new ATOM 0 HG SER A 2 -5.832 7.518 -5.553 1.00 1.00 H new ATOM 21 N LYS A 3 -9.361 4.530 -5.546 1.00 1.00 N ATOM 22 CA LYS A 3 -10.097 3.266 -5.417 1.00 1.00 C ATOM 23 C LYS A 3 -9.364 2.282 -4.503 1.00 1.00 C ATOM 24 O LYS A 3 -9.588 1.072 -4.601 1.00 1.00 O ATOM 25 CB LYS A 3 -10.387 2.665 -6.806 1.00 1.00 C ATOM 26 CG LYS A 3 -9.123 2.287 -7.597 1.00 1.00 C ATOM 27 CD LYS A 3 -9.478 1.329 -8.738 1.00 1.00 C ATOM 28 CE LYS A 3 -8.302 1.062 -9.677 1.00 1.00 C ATOM 29 NZ LYS A 3 -8.079 2.165 -10.633 1.00 1.00 N ATOM 0 H LYS A 3 -8.387 4.401 -5.821 1.00 1.00 H new ATOM 0 HA LYS A 3 -11.056 3.475 -4.943 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -11.007 1.777 -6.685 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -10.967 3.382 -7.387 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -8.655 3.185 -7.999 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -8.396 1.819 -6.933 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -9.823 0.384 -8.318 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -10.307 1.745 -9.311 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -7.398 0.909 -9.087 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.484 0.139 -10.228 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -7.271 1.935 -11.246 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -8.930 2.296 -11.216 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -7.878 3.042 -10.111 1.00 1.00 H new ATOM 43 N LEU A 4 -8.425 2.769 -3.697 1.00 1.00 N ATOM 44 CA LEU A 4 -7.520 1.956 -2.910 1.00 1.00 C ATOM 45 C LEU A 4 -8.342 1.315 -1.763 1.00 1.00 C ATOM 46 O LEU A 4 -8.887 2.051 -0.937 1.00 1.00 O ATOM 47 CB LEU A 4 -6.308 2.816 -2.500 1.00 1.00 C ATOM 48 CG LEU A 4 -5.021 1.968 -2.404 1.00 1.00 C ATOM 49 CD1 LEU A 4 -3.754 2.728 -2.784 1.00 1.00 C ATOM 50 CD2 LEU A 4 -4.825 1.450 -0.997 1.00 1.00 C ATOM 0 H LEU A 4 -8.273 3.770 -3.574 1.00 1.00 H new ATOM 0 HA LEU A 4 -7.083 1.121 -3.458 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -6.165 3.616 -3.227 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -6.505 3.290 -1.539 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.167 1.157 -3.117 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -2.892 2.067 -2.692 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -3.835 3.078 -3.813 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.629 3.582 -2.119 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -3.913 0.855 -0.952 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -4.745 2.291 -0.308 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -5.676 0.830 -0.716 1.00 1.00 H new ATOM 62 N PRO A 5 -8.569 -0.012 -1.769 1.00 1.00 N ATOM 63 CA PRO A 5 -9.504 -0.712 -0.888 1.00 1.00 C ATOM 64 C PRO A 5 -8.930 -1.013 0.501 1.00 1.00 C ATOM 65 O PRO A 5 -7.720 -0.948 0.682 1.00 1.00 O ATOM 66 CB PRO A 5 -9.781 -2.046 -1.586 1.00 1.00 C ATOM 67 CG PRO A 5 -8.605 -2.298 -2.519 1.00 1.00 C ATOM 68 CD PRO A 5 -7.871 -0.959 -2.607 1.00 1.00 C ATOM 0 HA PRO A 5 -10.384 -0.089 -0.727 1.00 1.00 H new ATOM 0 HB2 PRO A 5 -9.878 -2.852 -0.858 1.00 1.00 H new ATOM 0 HB3 PRO A 5 -10.717 -2.005 -2.144 1.00 1.00 H new ATOM 0 HG2 PRO A 5 -7.953 -3.080 -2.129 1.00 1.00 H new ATOM 0 HG3 PRO A 5 -8.945 -2.627 -3.501 1.00 1.00 H new ATOM 0 HD2 PRO A 5 -6.837 -1.069 -2.279 1.00 1.00 H new ATOM 0 HD3 PRO A 5 -7.843 -0.607 -3.638 1.00 1.00 H new ATOM 76 N PRO A 6 -9.754 -1.466 1.463 1.00 1.00 N ATOM 77 CA PRO A 6 -9.254 -2.135 2.660 1.00 1.00 C ATOM 78 C PRO A 6 -8.498 -3.423 2.291 1.00 1.00 C ATOM 79 O PRO A 6 -8.548 -3.879 1.145 1.00 1.00 O ATOM 80 CB PRO A 6 -10.500 -2.448 3.498 1.00 1.00 C ATOM 81 CG PRO A 6 -11.626 -2.530 2.472 1.00 1.00 C ATOM 82 CD PRO A 6 -11.205 -1.525 1.407 1.00 1.00 C ATOM 0 HA PRO A 6 -8.546 -1.513 3.208 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -10.389 -3.385 4.044 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -10.690 -1.669 4.237 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -11.723 -3.535 2.061 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -12.590 -2.271 2.911 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -11.545 -1.837 0.420 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -11.643 -0.546 1.600 1.00 1.00 H new ATOM 90 N GLY A 7 -7.812 -4.043 3.255 1.00 1.00 N ATOM 91 CA GLY A 7 -7.016 -5.249 3.029 1.00 1.00 C ATOM 92 C GLY A 7 -5.531 -4.950 2.851 1.00 1.00 C ATOM 93 O GLY A 7 -4.825 -5.721 2.212 1.00 1.00 O ATOM 0 H GLY A 7 -7.794 -3.718 4.222 1.00 1.00 H new ATOM 0 HA2 GLY A 7 -7.147 -5.929 3.871 1.00 1.00 H new ATOM 0 HA3 GLY A 7 -7.387 -5.764 2.143 1.00 1.00 H new ATOM 97 N TRP A 8 -5.036 -3.819 3.352 1.00 1.00 N ATOM 98 CA TRP A 8 -3.709 -3.334 3.003 1.00 1.00 C ATOM 99 C TRP A 8 -2.859 -3.084 4.235 1.00 1.00 C ATOM 100 O TRP A 8 -3.373 -2.810 5.325 1.00 1.00 O ATOM 101 CB TRP A 8 -3.854 -2.054 2.187 1.00 1.00 C ATOM 102 CG TRP A 8 -4.337 -2.211 0.783 1.00 1.00 C ATOM 103 CD1 TRP A 8 -5.495 -2.772 0.378 1.00 1.00 C ATOM 104 CD2 TRP A 8 -3.691 -1.749 -0.435 1.00 1.00 C ATOM 105 NE1 TRP A 8 -5.623 -2.621 -0.976 1.00 1.00 N ATOM 106 CE2 TRP A 8 -4.560 -1.952 -1.534 1.00 1.00 C ATOM 107 CE3 TRP A 8 -2.459 -1.146 -0.709 1.00 1.00 C ATOM 108 CZ2 TRP A 8 -4.235 -1.542 -2.837 1.00 1.00 C ATOM 109 CZ3 TRP A 8 -2.102 -0.736 -2.007 1.00 1.00 C ATOM 110 CH2 TRP A 8 -2.995 -0.928 -3.075 1.00 1.00 C ATOM 0 H TRP A 8 -5.541 -3.220 4.005 1.00 1.00 H new ATOM 0 HA TRP A 8 -3.200 -4.098 2.415 1.00 1.00 H new ATOM 0 HB2 TRP A 8 -4.541 -1.390 2.712 1.00 1.00 H new ATOM 0 HB3 TRP A 8 -2.886 -1.554 2.161 1.00 1.00 H new ATOM 0 HD1 TRP A 8 -6.209 -3.263 1.022 1.00 1.00 H new ATOM 0 HE1 TRP A 8 -6.419 -2.967 -1.512 1.00 1.00 H new ATOM 0 HE3 TRP A 8 -1.761 -0.990 0.100 1.00 1.00 H new ATOM 0 HZ2 TRP A 8 -4.932 -1.697 -3.648 1.00 1.00 H new ATOM 0 HZ3 TRP A 8 -1.142 -0.274 -2.182 1.00 1.00 H new ATOM 0 HH2 TRP A 8 -2.730 -0.606 -4.071 1.00 1.00 H new ATOM 121 N GLU A 9 -1.550 -3.082 4.026 1.00 1.00 N ATOM 122 CA GLU A 9 -0.517 -2.692 4.971 1.00 1.00 C ATOM 123 C GLU A 9 0.112 -1.393 4.460 1.00 1.00 C ATOM 124 O GLU A 9 -0.242 -0.919 3.376 1.00 1.00 O ATOM 125 CB GLU A 9 0.507 -3.831 5.081 1.00 1.00 C ATOM 126 CG GLU A 9 -0.161 -5.113 5.600 1.00 1.00 C ATOM 127 CD GLU A 9 0.868 -6.141 6.052 1.00 1.00 C ATOM 128 OE1 GLU A 9 1.793 -6.476 5.286 1.00 1.00 O ATOM 129 OE2 GLU A 9 0.769 -6.627 7.204 1.00 1.00 O ATOM 0 H GLU A 9 -1.157 -3.373 3.131 1.00 1.00 H new ATOM 0 HA GLU A 9 -0.918 -2.515 5.969 1.00 1.00 H new ATOM 0 HB2 GLU A 9 0.956 -4.018 4.106 1.00 1.00 H new ATOM 0 HB3 GLU A 9 1.314 -3.538 5.753 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -0.821 -4.868 6.432 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -0.784 -5.542 4.815 1.00 1.00 H new ATOM 136 N LYS A 10 1.033 -0.787 5.215 1.00 1.00 N ATOM 137 CA LYS A 10 1.800 0.375 4.755 1.00 1.00 C ATOM 138 C LYS A 10 3.273 0.041 4.886 1.00 1.00 C ATOM 139 O LYS A 10 3.928 0.392 5.869 1.00 1.00 O ATOM 140 CB LYS A 10 1.311 1.696 5.367 1.00 1.00 C ATOM 141 CG LYS A 10 -0.144 1.908 4.928 1.00 1.00 C ATOM 142 CD LYS A 10 -0.711 3.322 5.095 1.00 1.00 C ATOM 143 CE LYS A 10 -2.195 3.342 5.458 1.00 1.00 C ATOM 144 NZ LYS A 10 -2.523 2.532 6.654 1.00 1.00 N ATOM 0 H LYS A 10 1.268 -1.087 6.161 1.00 1.00 H new ATOM 0 HA LYS A 10 1.628 0.577 3.698 1.00 1.00 H new ATOM 0 HB2 LYS A 10 1.381 1.662 6.454 1.00 1.00 H new ATOM 0 HB3 LYS A 10 1.935 2.525 5.034 1.00 1.00 H new ATOM 0 HG2 LYS A 10 -0.227 1.629 3.878 1.00 1.00 H new ATOM 0 HG3 LYS A 10 -0.774 1.219 5.491 1.00 1.00 H new ATOM 0 HD2 LYS A 10 -0.148 3.842 5.870 1.00 1.00 H new ATOM 0 HD3 LYS A 10 -0.564 3.876 4.168 1.00 1.00 H new ATOM 0 HE2 LYS A 10 -2.504 4.373 5.631 1.00 1.00 H new ATOM 0 HE3 LYS A 10 -2.773 2.974 4.610 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 -3.363 2.928 7.122 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 -2.717 1.551 6.367 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 -1.720 2.547 7.314 1.00 1.00 H new ATOM 158 N ARG A 11 3.751 -0.723 3.903 1.00 1.00 N ATOM 159 CA ARG A 11 4.984 -1.497 3.951 1.00 1.00 C ATOM 160 C ARG A 11 6.014 -0.756 3.133 1.00 1.00 C ATOM 161 O ARG A 11 5.664 0.040 2.265 1.00 1.00 O ATOM 162 CB ARG A 11 4.757 -2.904 3.370 1.00 1.00 C ATOM 163 CG ARG A 11 5.695 -3.986 3.936 1.00 1.00 C ATOM 164 CD ARG A 11 4.904 -4.950 4.830 1.00 1.00 C ATOM 165 NE ARG A 11 5.775 -5.750 5.706 1.00 1.00 N ATOM 166 CZ ARG A 11 5.338 -6.618 6.627 1.00 1.00 C ATOM 167 NH1 ARG A 11 4.056 -6.921 6.743 1.00 1.00 N ATOM 168 NH2 ARG A 11 6.187 -7.190 7.467 1.00 1.00 N ATOM 0 H ARG A 11 3.264 -0.821 3.012 1.00 1.00 H new ATOM 0 HA ARG A 11 5.321 -1.614 4.981 1.00 1.00 H new ATOM 0 HB2 ARG A 11 3.725 -3.200 3.560 1.00 1.00 H new ATOM 0 HB3 ARG A 11 4.883 -2.861 2.288 1.00 1.00 H new ATOM 0 HG2 ARG A 11 6.164 -4.536 3.120 1.00 1.00 H new ATOM 0 HG3 ARG A 11 6.497 -3.520 4.509 1.00 1.00 H new ATOM 0 HD2 ARG A 11 4.203 -4.381 5.441 1.00 1.00 H new ATOM 0 HD3 ARG A 11 4.312 -5.618 4.204 1.00 1.00 H new ATOM 0 HE ARG A 11 6.783 -5.635 5.604 1.00 1.00 H new ATOM 0 HH11 ARG A 11 3.372 -6.490 6.121 1.00 1.00 H new ATOM 0 HH12 ARG A 11 3.751 -7.586 7.454 1.00 1.00 H new ATOM 0 HH21 ARG A 11 7.182 -6.970 7.415 1.00 1.00 H new ATOM 0 HH22 ARG A 11 5.846 -7.850 8.166 1.00 1.00 H new ATOM 182 N MET A 12 7.279 -1.044 3.381 1.00 1.00 N ATOM 183 CA MET A 12 8.366 -0.140 3.028 1.00 1.00 C ATOM 184 C MET A 12 9.178 -0.691 1.851 1.00 1.00 C ATOM 185 O MET A 12 10.411 -0.658 1.872 1.00 1.00 O ATOM 186 CB MET A 12 9.178 0.173 4.294 1.00 1.00 C ATOM 187 CG MET A 12 9.855 1.547 4.204 1.00 1.00 C ATOM 188 SD MET A 12 10.769 2.068 5.687 1.00 1.00 S ATOM 189 CE MET A 12 9.476 1.971 6.959 1.00 1.00 C ATOM 0 H MET A 12 7.584 -1.907 3.831 1.00 1.00 H new ATOM 0 HA MET A 12 7.983 0.812 2.662 1.00 1.00 H new ATOM 0 HB2 MET A 12 8.522 0.146 5.164 1.00 1.00 H new ATOM 0 HB3 MET A 12 9.935 -0.597 4.442 1.00 1.00 H new ATOM 0 HG2 MET A 12 10.543 1.539 3.359 1.00 1.00 H new ATOM 0 HG3 MET A 12 9.092 2.295 3.987 1.00 1.00 H new ATOM 0 HE1 MET A 12 9.602 2.789 7.669 1.00 1.00 H new ATOM 0 HE2 MET A 12 8.496 2.047 6.488 1.00 1.00 H new ATOM 0 HE3 MET A 12 9.553 1.019 7.485 1.00 1.00 H new ATOM 199 N SER A 13 8.488 -1.181 0.809 1.00 1.00 N ATOM 200 CA SER A 13 9.054 -1.782 -0.398 1.00 1.00 C ATOM 201 C SER A 13 10.068 -2.891 -0.058 1.00 1.00 C ATOM 202 O SER A 13 10.147 -3.346 1.085 1.00 1.00 O ATOM 203 CB SER A 13 9.573 -0.604 -1.232 1.00 1.00 C ATOM 204 OG SER A 13 10.294 -0.914 -2.405 1.00 1.00 O ATOM 0 H SER A 13 7.468 -1.165 0.790 1.00 1.00 H new ATOM 0 HA SER A 13 8.327 -2.330 -0.997 1.00 1.00 H new ATOM 0 HB2 SER A 13 8.720 0.013 -1.513 1.00 1.00 H new ATOM 0 HB3 SER A 13 10.212 0.007 -0.594 1.00 1.00 H new ATOM 0 HG SER A 13 9.834 -0.534 -3.182 1.00 1.00 H new ATOM 210 N ARG A 14 10.811 -3.377 -1.054 1.00 1.00 N ATOM 211 CA ARG A 14 11.884 -4.361 -0.911 1.00 1.00 C ATOM 212 C ARG A 14 13.097 -3.993 -1.778 1.00 1.00 C ATOM 213 O ARG A 14 14.010 -4.808 -1.905 1.00 1.00 O ATOM 214 CB ARG A 14 11.322 -5.773 -1.189 1.00 1.00 C ATOM 215 CG ARG A 14 10.819 -6.492 0.076 1.00 1.00 C ATOM 216 CD ARG A 14 11.962 -7.136 0.875 1.00 1.00 C ATOM 217 NE ARG A 14 12.346 -8.423 0.274 1.00 1.00 N ATOM 218 CZ ARG A 14 13.498 -8.745 -0.322 1.00 1.00 C ATOM 219 NH1 ARG A 14 14.535 -7.915 -0.270 1.00 1.00 N ATOM 220 NH2 ARG A 14 13.590 -9.901 -0.968 1.00 1.00 N ATOM 0 H ARG A 14 10.676 -3.083 -2.021 1.00 1.00 H new ATOM 0 HA ARG A 14 12.258 -4.359 0.113 1.00 1.00 H new ATOM 0 HB2 ARG A 14 10.503 -5.695 -1.904 1.00 1.00 H new ATOM 0 HB3 ARG A 14 12.098 -6.379 -1.658 1.00 1.00 H new ATOM 0 HG2 ARG A 14 10.292 -5.780 0.711 1.00 1.00 H new ATOM 0 HG3 ARG A 14 10.099 -7.260 -0.207 1.00 1.00 H new ATOM 0 HD2 ARG A 14 12.822 -6.466 0.896 1.00 1.00 H new ATOM 0 HD3 ARG A 14 11.651 -7.288 1.909 1.00 1.00 H new ATOM 0 HE ARG A 14 11.645 -9.162 0.318 1.00 1.00 H new ATOM 0 HH11 ARG A 14 14.454 -7.028 0.226 1.00 1.00 H new ATOM 0 HH12 ARG A 14 15.412 -8.165 -0.727 1.00 1.00 H new ATOM 0 HH21 ARG A 14 12.788 -10.530 -1.005 1.00 1.00 H new ATOM 0 HH22 ARG A 14 14.463 -10.160 -1.428 1.00 1.00 H new ATOM 234 N SER A 15 13.167 -2.779 -2.331 1.00 1.00 N ATOM 235 CA SER A 15 14.394 -2.152 -2.787 1.00 1.00 C ATOM 236 C SER A 15 14.241 -0.629 -2.832 1.00 1.00 C ATOM 237 O SER A 15 15.027 0.075 -2.196 1.00 1.00 O ATOM 238 CB SER A 15 14.886 -2.740 -4.117 1.00 1.00 C ATOM 239 OG SER A 15 15.674 -3.894 -3.885 1.00 1.00 O ATOM 0 H SER A 15 12.343 -2.195 -2.474 1.00 1.00 H new ATOM 0 HA SER A 15 15.175 -2.376 -2.060 1.00 1.00 H new ATOM 0 HB2 SER A 15 14.034 -2.994 -4.747 1.00 1.00 H new ATOM 0 HB3 SER A 15 15.470 -1.995 -4.657 1.00 1.00 H new ATOM 0 HG SER A 15 15.269 -4.429 -3.170 1.00 1.00 H new ATOM 245 N SER A 16 13.210 -0.095 -3.495 1.00 1.00 N ATOM 246 CA SER A 16 12.978 1.348 -3.573 1.00 1.00 C ATOM 247 C SER A 16 12.792 1.990 -2.193 1.00 1.00 C ATOM 248 O SER A 16 13.125 3.163 -2.018 1.00 1.00 O ATOM 249 CB SER A 16 11.776 1.652 -4.468 1.00 1.00 C ATOM 250 OG SER A 16 12.059 1.286 -5.799 1.00 1.00 O ATOM 0 H SER A 16 12.514 -0.652 -3.992 1.00 1.00 H new ATOM 0 HA SER A 16 13.873 1.788 -4.013 1.00 1.00 H new ATOM 0 HB2 SER A 16 10.901 1.109 -4.112 1.00 1.00 H new ATOM 0 HB3 SER A 16 11.535 2.714 -4.418 1.00 1.00 H new ATOM 0 HG SER A 16 11.283 1.483 -6.364 1.00 1.00 H new ATOM 256 N GLY A 17 12.311 1.240 -1.199 1.00 1.00 N ATOM 257 CA GLY A 17 12.101 1.753 0.151 1.00 1.00 C ATOM 258 C GLY A 17 10.903 2.687 0.245 1.00 1.00 C ATOM 259 O GLY A 17 10.834 3.514 1.148 1.00 1.00 O ATOM 0 H GLY A 17 12.057 0.259 -1.311 1.00 1.00 H new ATOM 0 HA2 GLY A 17 11.959 0.916 0.835 1.00 1.00 H new ATOM 0 HA3 GLY A 17 12.996 2.283 0.477 1.00 1.00 H new ATOM 263 N ARG A 18 9.968 2.603 -0.699 1.00 1.00 N ATOM 264 CA ARG A 18 8.764 3.415 -0.695 1.00 1.00 C ATOM 265 C ARG A 18 7.777 2.786 0.239 1.00 1.00 C ATOM 266 O ARG A 18 7.754 1.569 0.407 1.00 1.00 O ATOM 267 CB ARG A 18 8.121 3.371 -2.080 1.00 1.00 C ATOM 268 CG ARG A 18 8.863 4.119 -3.194 1.00 1.00 C ATOM 269 CD ARG A 18 8.452 5.594 -3.225 1.00 1.00 C ATOM 270 NE ARG A 18 9.247 6.350 -4.200 1.00 1.00 N ATOM 271 CZ ARG A 18 9.196 7.668 -4.403 1.00 1.00 C ATOM 272 NH1 ARG A 18 8.272 8.422 -3.817 1.00 1.00 N ATOM 273 NH2 ARG A 18 10.104 8.226 -5.188 1.00 1.00 N ATOM 0 H ARG A 18 10.030 1.964 -1.491 1.00 1.00 H new ATOM 0 HA ARG A 18 9.018 4.435 -0.406 1.00 1.00 H new ATOM 0 HB2 ARG A 18 8.018 2.327 -2.377 1.00 1.00 H new ATOM 0 HB3 ARG A 18 7.114 3.781 -2.004 1.00 1.00 H new ATOM 0 HG2 ARG A 18 9.939 4.040 -3.038 1.00 1.00 H new ATOM 0 HG3 ARG A 18 8.646 3.656 -4.157 1.00 1.00 H new ATOM 0 HD2 ARG A 18 7.394 5.674 -3.476 1.00 1.00 H new ATOM 0 HD3 ARG A 18 8.578 6.030 -2.234 1.00 1.00 H new ATOM 0 HE ARG A 18 9.899 5.818 -4.776 1.00 1.00 H new ATOM 0 HH11 ARG A 18 7.583 7.995 -3.198 1.00 1.00 H new ATOM 0 HH12 ARG A 18 8.252 9.428 -3.986 1.00 1.00 H new ATOM 0 HH21 ARG A 18 10.824 7.650 -5.624 1.00 1.00 H new ATOM 0 HH22 ARG A 18 10.083 9.232 -5.357 1.00 1.00 H new ATOM 287 N VAL A 19 6.851 3.611 0.684 1.00 1.00 N ATOM 288 CA VAL A 19 5.693 3.163 1.413 1.00 1.00 C ATOM 289 C VAL A 19 4.619 2.860 0.362 1.00 1.00 C ATOM 290 O VAL A 19 3.597 3.522 0.245 1.00 1.00 O ATOM 291 CB VAL A 19 5.435 4.157 2.556 1.00 1.00 C ATOM 292 CG1 VAL A 19 4.720 5.443 2.150 1.00 1.00 C ATOM 293 CG2 VAL A 19 4.698 3.493 3.730 1.00 1.00 C ATOM 0 H VAL A 19 6.886 4.621 0.546 1.00 1.00 H new ATOM 0 HA VAL A 19 5.772 2.226 1.965 1.00 1.00 H new ATOM 0 HB VAL A 19 6.434 4.460 2.871 1.00 1.00 H new ATOM 0 HG11 VAL A 19 4.585 6.077 3.027 1.00 1.00 H new ATOM 0 HG12 VAL A 19 5.317 5.973 1.408 1.00 1.00 H new ATOM 0 HG13 VAL A 19 3.746 5.199 1.725 1.00 1.00 H new ATOM 0 HG21 VAL A 19 4.534 4.227 4.519 1.00 1.00 H new ATOM 0 HG22 VAL A 19 3.738 3.109 3.386 1.00 1.00 H new ATOM 0 HG23 VAL A 19 5.299 2.671 4.119 1.00 1.00 H new ATOM 303 N TYR A 20 4.903 1.876 -0.492 1.00 1.00 N ATOM 304 CA TYR A 20 4.067 1.454 -1.620 1.00 1.00 C ATOM 305 C TYR A 20 2.829 0.660 -1.181 1.00 1.00 C ATOM 306 O TYR A 20 2.313 -0.201 -1.886 1.00 1.00 O ATOM 307 CB TYR A 20 4.937 0.694 -2.637 1.00 1.00 C ATOM 308 CG TYR A 20 5.266 -0.765 -2.340 1.00 1.00 C ATOM 309 CD1 TYR A 20 5.476 -1.227 -1.026 1.00 1.00 C ATOM 310 CD2 TYR A 20 5.279 -1.692 -3.400 1.00 1.00 C ATOM 311 CE1 TYR A 20 5.620 -2.601 -0.766 1.00 1.00 C ATOM 312 CE2 TYR A 20 5.437 -3.062 -3.152 1.00 1.00 C ATOM 313 CZ TYR A 20 5.601 -3.523 -1.833 1.00 1.00 C ATOM 314 OH TYR A 20 5.785 -4.850 -1.618 1.00 1.00 O ATOM 0 H TYR A 20 5.759 1.327 -0.414 1.00 1.00 H new ATOM 0 HA TYR A 20 3.663 2.343 -2.105 1.00 1.00 H new ATOM 0 HB2 TYR A 20 4.435 0.734 -3.604 1.00 1.00 H new ATOM 0 HB3 TYR A 20 5.877 1.235 -2.744 1.00 1.00 H new ATOM 0 HD1 TYR A 20 5.527 -0.520 -0.211 1.00 1.00 H new ATOM 0 HD2 TYR A 20 5.166 -1.343 -4.416 1.00 1.00 H new ATOM 0 HE1 TYR A 20 5.745 -2.950 0.248 1.00 1.00 H new ATOM 0 HE2 TYR A 20 5.433 -3.764 -3.973 1.00 1.00 H new ATOM 0 HH TYR A 20 5.738 -5.329 -2.472 1.00 1.00 H new ATOM 324 N TYR A 21 2.355 0.965 0.011 1.00 1.00 N ATOM 325 CA TYR A 21 1.421 0.229 0.825 1.00 1.00 C ATOM 326 C TYR A 21 1.667 -1.260 0.739 1.00 1.00 C ATOM 327 O TYR A 21 2.724 -1.683 1.206 1.00 1.00 O ATOM 328 CB TYR A 21 0.026 0.835 0.679 1.00 1.00 C ATOM 329 CG TYR A 21 -0.046 2.288 1.116 1.00 1.00 C ATOM 330 CD1 TYR A 21 0.997 2.909 1.844 1.00 1.00 C ATOM 331 CD2 TYR A 21 -1.169 3.042 0.754 1.00 1.00 C ATOM 332 CE1 TYR A 21 0.963 4.275 2.127 1.00 1.00 C ATOM 333 CE2 TYR A 21 -1.214 4.405 1.065 1.00 1.00 C ATOM 334 CZ TYR A 21 -0.139 5.040 1.717 1.00 1.00 C ATOM 335 OH TYR A 21 -0.140 6.385 1.891 1.00 1.00 O ATOM 0 H TYR A 21 2.648 1.824 0.476 1.00 1.00 H new ATOM 0 HA TYR A 21 1.574 0.345 1.898 1.00 1.00 H new ATOM 0 HB2 TYR A 21 -0.288 0.760 -0.362 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.680 0.250 1.268 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.832 2.316 2.186 1.00 1.00 H new ATOM 0 HD2 TYR A 21 -1.995 2.574 0.238 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.780 4.740 2.658 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -2.089 4.981 0.800 1.00 1.00 H new ATOM 0 HH TYR A 21 -0.223 6.827 1.020 1.00 1.00 H new ATOM 345 N PHE A 22 0.707 -1.967 0.168 1.00 1.00 N ATOM 346 CA PHE A 22 0.631 -3.346 -0.288 1.00 1.00 C ATOM 347 C PHE A 22 -0.659 -3.980 0.245 1.00 1.00 C ATOM 348 O PHE A 22 -0.841 -4.110 1.457 1.00 1.00 O ATOM 349 CB PHE A 22 1.887 -4.145 0.073 1.00 1.00 C ATOM 350 CG PHE A 22 1.870 -5.619 -0.265 1.00 1.00 C ATOM 351 CD1 PHE A 22 2.232 -6.070 -1.549 1.00 1.00 C ATOM 352 CD2 PHE A 22 1.521 -6.548 0.733 1.00 1.00 C ATOM 353 CE1 PHE A 22 2.234 -7.448 -1.832 1.00 1.00 C ATOM 354 CE2 PHE A 22 1.518 -7.923 0.448 1.00 1.00 C ATOM 355 CZ PHE A 22 1.870 -8.373 -0.836 1.00 1.00 C ATOM 0 H PHE A 22 -0.185 -1.507 -0.015 1.00 1.00 H new ATOM 0 HA PHE A 22 0.594 -3.362 -1.377 1.00 1.00 H new ATOM 0 HB2 PHE A 22 2.738 -3.689 -0.432 1.00 1.00 H new ATOM 0 HB3 PHE A 22 2.060 -4.043 1.144 1.00 1.00 H new ATOM 0 HD1 PHE A 22 2.507 -5.360 -2.315 1.00 1.00 H new ATOM 0 HD2 PHE A 22 1.255 -6.202 1.721 1.00 1.00 H new ATOM 0 HE1 PHE A 22 2.515 -7.796 -2.815 1.00 1.00 H new ATOM 0 HE2 PHE A 22 1.246 -8.634 1.214 1.00 1.00 H new ATOM 0 HZ PHE A 22 1.861 -9.430 -1.059 1.00 1.00 H new ATOM 365 N ASN A 23 -1.582 -4.309 -0.659 1.00 1.00 N ATOM 366 CA ASN A 23 -2.745 -5.164 -0.423 1.00 1.00 C ATOM 367 C ASN A 23 -2.260 -6.582 -0.182 1.00 1.00 C ATOM 368 O ASN A 23 -1.192 -6.948 -0.657 1.00 1.00 O ATOM 369 CB ASN A 23 -3.625 -5.187 -1.683 1.00 1.00 C ATOM 370 CG ASN A 23 -5.059 -5.677 -1.482 1.00 1.00 C ATOM 371 OD1 ASN A 23 -5.415 -6.262 -0.479 1.00 1.00 O ATOM 372 ND2 ASN A 23 -5.942 -5.519 -2.449 1.00 1.00 N ATOM 0 H ASN A 23 -1.537 -3.971 -1.620 1.00 1.00 H new ATOM 0 HA ASN A 23 -3.308 -4.786 0.430 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -3.660 -4.180 -2.098 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -3.145 -5.822 -2.428 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -6.888 -5.883 -2.340 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -5.678 -5.033 -3.306 1.00 1.00 H new ATOM 379 N HIS A 24 -3.097 -7.432 0.392 1.00 1.00 N ATOM 380 CA HIS A 24 -2.883 -8.861 0.460 1.00 1.00 C ATOM 381 C HIS A 24 -3.858 -9.661 -0.399 1.00 1.00 C ATOM 382 O HIS A 24 -3.677 -10.866 -0.578 1.00 1.00 O ATOM 383 CB HIS A 24 -2.945 -9.261 1.938 1.00 1.00 C ATOM 384 CG HIS A 24 -4.175 -8.948 2.767 1.00 1.00 C ATOM 385 ND1 HIS A 24 -4.218 -7.988 3.748 1.00 1.00 N ATOM 386 CD2 HIS A 24 -5.406 -9.551 2.753 1.00 1.00 C ATOM 387 CE1 HIS A 24 -5.468 -7.946 4.231 1.00 1.00 C ATOM 388 NE2 HIS A 24 -6.237 -8.885 3.661 1.00 1.00 N ATOM 0 H HIS A 24 -3.967 -7.134 0.834 1.00 1.00 H new ATOM 0 HA HIS A 24 -1.906 -9.100 0.041 1.00 1.00 H new ATOM 0 HB2 HIS A 24 -2.789 -10.339 1.987 1.00 1.00 H new ATOM 0 HB3 HIS A 24 -2.095 -8.793 2.434 1.00 1.00 H new ATOM 0 HD2 HIS A 24 -5.687 -10.397 2.144 1.00 1.00 H new ATOM 0 HE1 HIS A 24 -5.810 -7.248 4.980 1.00 1.00 H new ATOM 0 HE2 HIS A 24 -7.221 -9.074 3.850 1.00 1.00 H new ATOM 396 N ILE A 25 -4.881 -9.017 -0.948 1.00 1.00 N ATOM 397 CA ILE A 25 -5.982 -9.646 -1.662 1.00 1.00 C ATOM 398 C ILE A 25 -5.589 -9.644 -3.129 1.00 1.00 C ATOM 399 O ILE A 25 -5.293 -10.696 -3.688 1.00 1.00 O ATOM 400 CB ILE A 25 -7.290 -8.892 -1.333 1.00 1.00 C ATOM 401 CG1 ILE A 25 -7.530 -8.929 0.194 1.00 1.00 C ATOM 402 CG2 ILE A 25 -8.497 -9.453 -2.096 1.00 1.00 C ATOM 403 CD1 ILE A 25 -8.295 -7.733 0.712 1.00 1.00 C ATOM 0 H ILE A 25 -4.968 -8.002 -0.905 1.00 1.00 H new ATOM 0 HA ILE A 25 -6.171 -10.678 -1.368 1.00 1.00 H new ATOM 0 HB ILE A 25 -7.178 -7.858 -1.660 1.00 1.00 H new ATOM 0 HG12 ILE A 25 -8.077 -9.837 0.446 1.00 1.00 H new ATOM 0 HG13 ILE A 25 -6.568 -8.984 0.704 1.00 1.00 H new ATOM 0 HG21 ILE A 25 -9.390 -8.888 -1.829 1.00 1.00 H new ATOM 0 HG22 ILE A 25 -8.321 -9.368 -3.168 1.00 1.00 H new ATOM 0 HG23 ILE A 25 -8.638 -10.501 -1.833 1.00 1.00 H new ATOM 0 HD11 ILE A 25 -8.427 -7.825 1.790 1.00 1.00 H new ATOM 0 HD12 ILE A 25 -7.739 -6.822 0.491 1.00 1.00 H new ATOM 0 HD13 ILE A 25 -9.271 -7.689 0.229 1.00 1.00 H new ATOM 415 N THR A 26 -5.503 -8.460 -3.732 1.00 1.00 N ATOM 416 CA THR A 26 -5.112 -8.292 -5.126 1.00 1.00 C ATOM 417 C THR A 26 -3.604 -8.007 -5.249 1.00 1.00 C ATOM 418 O THR A 26 -3.106 -7.728 -6.340 1.00 1.00 O ATOM 419 CB THR A 26 -5.993 -7.196 -5.750 1.00 1.00 C ATOM 420 OG1 THR A 26 -5.674 -5.925 -5.207 1.00 1.00 O ATOM 421 CG2 THR A 26 -7.481 -7.473 -5.483 1.00 1.00 C ATOM 0 H THR A 26 -5.706 -7.580 -3.258 1.00 1.00 H new ATOM 0 HA THR A 26 -5.276 -9.215 -5.682 1.00 1.00 H new ATOM 0 HB THR A 26 -5.803 -7.200 -6.823 1.00 1.00 H new ATOM 0 HG1 THR A 26 -6.244 -5.242 -5.617 1.00 1.00 H new ATOM 0 HG21 THR A 26 -8.084 -6.685 -5.934 1.00 1.00 H new ATOM 0 HG22 THR A 26 -7.756 -8.434 -5.918 1.00 1.00 H new ATOM 0 HG23 THR A 26 -7.659 -7.497 -4.408 1.00 1.00 H new ATOM 429 N ASN A 27 -2.891 -8.024 -4.111 1.00 1.00 N ATOM 430 CA ASN A 27 -1.483 -7.677 -3.898 1.00 1.00 C ATOM 431 C ASN A 27 -1.042 -6.329 -4.495 1.00 1.00 C ATOM 432 O ASN A 27 0.160 -6.077 -4.580 1.00 1.00 O ATOM 433 CB ASN A 27 -0.540 -8.824 -4.283 1.00 1.00 C ATOM 434 CG ASN A 27 -0.773 -10.114 -3.524 1.00 1.00 C ATOM 435 OD1 ASN A 27 -0.232 -10.319 -2.443 1.00 1.00 O ATOM 436 ND2 ASN A 27 -1.541 -11.038 -4.064 1.00 1.00 N ATOM 0 H ASN A 27 -3.331 -8.309 -3.236 1.00 1.00 H new ATOM 0 HA ASN A 27 -1.402 -7.528 -2.821 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -0.646 -9.021 -5.350 1.00 1.00 H new ATOM 0 HB3 ASN A 27 0.488 -8.502 -4.119 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -1.686 -11.926 -3.583 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -1.990 -10.866 -4.963 1.00 1.00 H new ATOM 443 N ALA A 28 -1.970 -5.453 -4.909 1.00 1.00 N ATOM 444 CA ALA A 28 -1.648 -4.137 -5.454 1.00 1.00 C ATOM 445 C ALA A 28 -0.823 -3.313 -4.465 1.00 1.00 C ATOM 446 O ALA A 28 -0.875 -3.544 -3.260 1.00 1.00 O ATOM 447 CB ALA A 28 -2.935 -3.382 -5.805 1.00 1.00 C ATOM 0 H ALA A 28 -2.971 -5.645 -4.872 1.00 1.00 H new ATOM 0 HA ALA A 28 -1.054 -4.286 -6.356 1.00 1.00 H new ATOM 0 HB1 ALA A 28 -2.683 -2.402 -6.210 1.00 1.00 H new ATOM 0 HB2 ALA A 28 -3.498 -3.948 -6.547 1.00 1.00 H new ATOM 0 HB3 ALA A 28 -3.541 -3.258 -4.907 1.00 1.00 H new ATOM 453 N SER A 29 -0.103 -2.317 -4.970 1.00 1.00 N ATOM 454 CA SER A 29 0.752 -1.430 -4.191 1.00 1.00 C ATOM 455 C SER A 29 0.606 -0.001 -4.744 1.00 1.00 C ATOM 456 O SER A 29 0.452 0.150 -5.959 1.00 1.00 O ATOM 457 CB SER A 29 2.189 -1.977 -4.216 1.00 1.00 C ATOM 458 OG SER A 29 2.522 -2.673 -5.413 1.00 1.00 O ATOM 0 H SER A 29 -0.099 -2.098 -5.966 1.00 1.00 H new ATOM 0 HA SER A 29 0.460 -1.389 -3.142 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.885 -1.148 -4.084 1.00 1.00 H new ATOM 0 HB3 SER A 29 2.327 -2.647 -3.368 1.00 1.00 H new ATOM 0 HG SER A 29 3.496 -2.764 -5.479 1.00 1.00 H new ATOM 464 N GLN A 30 0.569 1.035 -3.889 1.00 1.00 N ATOM 465 CA GLN A 30 0.240 2.426 -4.282 1.00 1.00 C ATOM 466 C GLN A 30 0.406 3.390 -3.090 1.00 1.00 C ATOM 467 O GLN A 30 1.040 3.015 -2.104 1.00 1.00 O ATOM 468 CB GLN A 30 -1.183 2.515 -4.891 1.00 1.00 C ATOM 469 CG GLN A 30 -1.209 2.918 -6.367 1.00 1.00 C ATOM 470 CD GLN A 30 -2.633 2.861 -6.910 1.00 1.00 C ATOM 471 OE1 GLN A 30 -3.043 1.867 -7.504 1.00 1.00 O ATOM 472 NE2 GLN A 30 -3.426 3.902 -6.730 1.00 1.00 N ATOM 0 H GLN A 30 0.768 0.935 -2.894 1.00 1.00 H new ATOM 0 HA GLN A 30 0.945 2.732 -5.055 1.00 1.00 H new ATOM 0 HB2 GLN A 30 -1.674 1.548 -4.781 1.00 1.00 H new ATOM 0 HB3 GLN A 30 -1.767 3.236 -4.319 1.00 1.00 H new ATOM 0 HG2 GLN A 30 -0.809 3.926 -6.482 1.00 1.00 H new ATOM 0 HG3 GLN A 30 -0.567 2.252 -6.943 1.00 1.00 H new ATOM 0 HE21 GLN A 30 -3.082 4.726 -6.236 1.00 1.00 H new ATOM 0 HE22 GLN A 30 -4.382 3.882 -7.085 1.00 1.00 H new ATOM 481 N TRP A 31 -0.109 4.631 -3.186 1.00 1.00 N ATOM 482 CA TRP A 31 0.178 5.725 -2.259 1.00 1.00 C ATOM 483 C TRP A 31 -1.041 6.274 -1.503 1.00 1.00 C ATOM 484 O TRP A 31 -0.868 7.035 -0.549 1.00 1.00 O ATOM 485 CB TRP A 31 0.734 6.917 -3.045 1.00 1.00 C ATOM 486 CG TRP A 31 1.757 6.708 -4.124 1.00 1.00 C ATOM 487 CD1 TRP A 31 1.726 7.369 -5.299 1.00 1.00 C ATOM 488 CD2 TRP A 31 2.956 5.873 -4.181 1.00 1.00 C ATOM 489 NE1 TRP A 31 2.783 6.991 -6.091 1.00 1.00 N ATOM 490 CE2 TRP A 31 3.581 6.072 -5.453 1.00 1.00 C ATOM 491 CE3 TRP A 31 3.596 4.980 -3.296 1.00 1.00 C ATOM 492 CZ2 TRP A 31 4.756 5.407 -5.831 1.00 1.00 C ATOM 493 CZ3 TRP A 31 4.770 4.302 -3.675 1.00 1.00 C ATOM 494 CH2 TRP A 31 5.351 4.508 -4.936 1.00 1.00 C ATOM 0 H TRP A 31 -0.751 4.900 -3.932 1.00 1.00 H new ATOM 0 HA TRP A 31 0.871 5.297 -1.535 1.00 1.00 H new ATOM 0 HB2 TRP A 31 -0.115 7.426 -3.501 1.00 1.00 H new ATOM 0 HB3 TRP A 31 1.167 7.606 -2.320 1.00 1.00 H new ATOM 0 HD1 TRP A 31 0.976 8.094 -5.578 1.00 1.00 H new ATOM 0 HE1 TRP A 31 2.954 7.347 -7.032 1.00 1.00 H new ATOM 0 HE3 TRP A 31 3.179 4.814 -2.314 1.00 1.00 H new ATOM 0 HZ2 TRP A 31 5.197 5.586 -6.800 1.00 1.00 H new ATOM 0 HZ3 TRP A 31 5.231 3.612 -2.984 1.00 1.00 H new ATOM 0 HH2 TRP A 31 6.250 3.978 -5.214 1.00 1.00 H new ATOM 505 N GLU A 32 -2.267 6.012 -1.943 1.00 1.00 N ATOM 506 CA GLU A 32 -3.463 6.717 -1.445 1.00 1.00 C ATOM 507 C GLU A 32 -4.084 5.970 -0.261 1.00 1.00 C ATOM 508 O GLU A 32 -4.471 4.818 -0.399 1.00 1.00 O ATOM 509 CB GLU A 32 -4.476 6.928 -2.574 1.00 1.00 C ATOM 510 CG GLU A 32 -3.830 7.619 -3.784 1.00 1.00 C ATOM 511 CD GLU A 32 -3.548 6.620 -4.905 1.00 1.00 C ATOM 512 OE1 GLU A 32 -2.455 5.993 -4.943 1.00 1.00 O ATOM 513 OE2 GLU A 32 -4.443 6.451 -5.760 1.00 1.00 O ATOM 0 H GLU A 32 -2.469 5.308 -2.653 1.00 1.00 H new ATOM 0 HA GLU A 32 -3.159 7.700 -1.087 1.00 1.00 H new ATOM 0 HB2 GLU A 32 -4.888 5.966 -2.879 1.00 1.00 H new ATOM 0 HB3 GLU A 32 -5.308 7.531 -2.210 1.00 1.00 H new ATOM 0 HG2 GLU A 32 -4.489 8.406 -4.152 1.00 1.00 H new ATOM 0 HG3 GLU A 32 -2.900 8.099 -3.479 1.00 1.00 H new ATOM 520 N ARG A 33 -4.086 6.557 0.942 1.00 1.00 N ATOM 521 CA ARG A 33 -4.425 5.847 2.185 1.00 1.00 C ATOM 522 C ARG A 33 -5.793 5.164 2.058 1.00 1.00 C ATOM 523 O ARG A 33 -6.758 5.905 1.872 1.00 1.00 O ATOM 524 CB ARG A 33 -4.395 6.846 3.352 1.00 1.00 C ATOM 525 CG ARG A 33 -2.946 7.113 3.773 1.00 1.00 C ATOM 526 CD ARG A 33 -2.826 8.259 4.776 1.00 1.00 C ATOM 527 NE ARG A 33 -1.413 8.458 5.126 1.00 1.00 N ATOM 528 CZ ARG A 33 -0.700 9.589 5.095 1.00 1.00 C ATOM 529 NH1 ARG A 33 -1.251 10.767 4.832 1.00 1.00 N ATOM 530 NH2 ARG A 33 0.608 9.506 5.300 1.00 1.00 N ATOM 0 H ARG A 33 -3.852 7.540 1.083 1.00 1.00 H new ATOM 0 HA ARG A 33 -3.693 5.062 2.377 1.00 1.00 H new ATOM 0 HB2 ARG A 33 -4.875 7.779 3.056 1.00 1.00 H new ATOM 0 HB3 ARG A 33 -4.961 6.450 4.195 1.00 1.00 H new ATOM 0 HG2 ARG A 33 -2.526 6.207 4.210 1.00 1.00 H new ATOM 0 HG3 ARG A 33 -2.352 7.345 2.889 1.00 1.00 H new ATOM 0 HD2 ARG A 33 -3.238 9.174 4.350 1.00 1.00 H new ATOM 0 HD3 ARG A 33 -3.405 8.035 5.672 1.00 1.00 H new ATOM 0 HE ARG A 33 -0.910 7.625 5.433 1.00 1.00 H new ATOM 0 HH11 ARG A 33 -2.252 10.832 4.645 1.00 1.00 H new ATOM 0 HH12 ARG A 33 -0.674 11.608 4.817 1.00 1.00 H new ATOM 0 HH21 ARG A 33 1.040 8.599 5.475 1.00 1.00 H new ATOM 0 HH22 ARG A 33 1.181 10.349 5.283 1.00 1.00 H new ATOM 544 N PRO A 34 -5.899 3.815 2.119 1.00 1.00 N ATOM 545 CA PRO A 34 -7.148 3.151 1.778 1.00 1.00 C ATOM 546 C PRO A 34 -8.285 3.544 2.713 1.00 1.00 C ATOM 547 O PRO A 34 -9.189 4.261 2.288 1.00 1.00 O ATOM 548 CB PRO A 34 -6.883 1.654 1.725 1.00 1.00 C ATOM 549 CG PRO A 34 -5.440 1.438 2.153 1.00 1.00 C ATOM 550 CD PRO A 34 -4.819 2.836 2.276 1.00 1.00 C ATOM 0 HA PRO A 34 -7.494 3.477 0.797 1.00 1.00 H new ATOM 0 HB2 PRO A 34 -7.565 1.119 2.386 1.00 1.00 H new ATOM 0 HB3 PRO A 34 -7.048 1.269 0.718 1.00 1.00 H new ATOM 0 HG2 PRO A 34 -5.391 0.905 3.102 1.00 1.00 H new ATOM 0 HG3 PRO A 34 -4.902 0.836 1.421 1.00 1.00 H new ATOM 0 HD2 PRO A 34 -4.332 2.955 3.244 1.00 1.00 H new ATOM 0 HD3 PRO A 34 -4.054 2.984 1.514 1.00 1.00 H new ATOM 558 N SER A 35 -8.263 3.063 3.960 1.00 1.00 N ATOM 559 CA SER A 35 -9.262 3.360 4.986 1.00 1.00 C ATOM 560 C SER A 35 -10.724 3.177 4.531 1.00 1.00 C ATOM 561 O SER A 35 -11.632 3.747 5.145 1.00 1.00 O ATOM 562 CB SER A 35 -8.972 4.746 5.574 1.00 1.00 C ATOM 563 OG SER A 35 -7.667 4.756 6.137 1.00 1.00 O ATOM 0 H SER A 35 -7.528 2.438 4.291 1.00 1.00 H new ATOM 0 HA SER A 35 -9.165 2.612 5.773 1.00 1.00 H new ATOM 0 HB2 SER A 35 -9.051 5.507 4.797 1.00 1.00 H new ATOM 0 HB3 SER A 35 -9.711 4.992 6.337 1.00 1.00 H new ATOM 0 HG SER A 35 -7.479 5.642 6.512 1.00 1.00 H new ATOM 569 N GLY A 36 -10.977 2.363 3.498 1.00 1.00 N ATOM 570 CA GLY A 36 -12.310 1.869 3.194 1.00 1.00 C ATOM 571 C GLY A 36 -12.712 0.849 4.242 1.00 1.00 C ATOM 572 O GLY A 36 -11.859 0.439 5.055 1.00 1.00 O ATOM 573 OXT GLY A 36 -13.901 0.478 4.275 1.00 1.00 O ATOM 0 H GLY A 36 -10.258 2.033 2.854 1.00 1.00 H new ATOM 0 HA2 GLY A 36 -13.022 2.694 3.179 1.00 1.00 H new ATOM 0 HA3 GLY A 36 -12.326 1.416 2.203 1.00 1.00 H new TER 577 GLY A 36