USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 143:sc= 0.126 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.665 K(o=-0.67,f=-1.8!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0451 USER MOD Single : A 16 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 17 MET CE :methyl -128:sc= 0 (180deg=-0.00486) 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 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 30 MET CE :methyl 179:sc= 0 (180deg=-0.000672) USER MOD Single : A 32 THR OG1 : rot -16:sc= 1.23 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.025 6.350 -20.186 1.00 0.00 N ATOM 2 CA ALA A 1 -10.820 6.944 -21.285 1.00 0.00 C ATOM 3 C ALA A 1 -10.730 8.471 -21.206 1.00 0.00 C ATOM 4 O ALA A 1 -10.553 8.978 -20.098 1.00 0.00 O ATOM 5 CB ALA A 1 -12.293 6.487 -21.246 1.00 0.00 C ATOM 0 H1 ALA A 1 -10.510 5.504 -19.825 1.00 0.00 H new ATOM 0 H2 ALA A 1 -9.084 6.085 -20.542 1.00 0.00 H new ATOM 0 H3 ALA A 1 -9.922 7.044 -19.418 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.405 6.598 -22.232 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -12.839 6.947 -22.070 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -12.340 5.402 -21.340 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -12.743 6.789 -20.300 1.00 0.00 H new ATOM 13 N PRO A 2 -10.852 9.202 -22.331 1.00 0.00 N ATOM 14 CA PRO A 2 -10.851 10.662 -22.345 1.00 0.00 C ATOM 15 C PRO A 2 -12.170 11.199 -21.802 1.00 0.00 C ATOM 16 O PRO A 2 -13.208 11.133 -22.469 1.00 0.00 O ATOM 17 CB PRO A 2 -10.598 11.071 -23.793 1.00 0.00 C ATOM 18 CG PRO A 2 -11.126 9.894 -24.615 1.00 0.00 C ATOM 19 CD PRO A 2 -11.114 8.689 -23.670 1.00 0.00 C ATOM 0 HA PRO A 2 -10.078 11.081 -21.701 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -11.119 11.996 -24.042 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.538 11.242 -23.979 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.133 10.093 -24.982 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.498 9.713 -25.488 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.069 8.164 -23.702 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.347 7.974 -23.966 1.00 0.00 H new ATOM 27 N LEU A 3 -12.121 11.712 -20.573 1.00 0.00 N ATOM 28 CA LEU A 3 -13.228 12.354 -19.882 1.00 0.00 C ATOM 29 C LEU A 3 -12.650 13.527 -19.101 1.00 0.00 C ATOM 30 O LEU A 3 -11.982 13.278 -18.100 1.00 0.00 O ATOM 31 CB LEU A 3 -13.934 11.318 -18.967 1.00 0.00 C ATOM 32 CG LEU A 3 -15.475 11.369 -19.001 1.00 0.00 C ATOM 33 CD1 LEU A 3 -16.026 12.723 -18.555 1.00 0.00 C ATOM 34 CD2 LEU A 3 -16.008 10.989 -20.386 1.00 0.00 C ATOM 0 H LEU A 3 -11.270 11.688 -20.011 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.984 12.727 -20.573 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -13.611 10.318 -19.257 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.602 11.475 -17.941 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.830 10.631 -18.281 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.115 12.705 -18.598 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.706 12.927 -17.533 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -15.650 13.504 -19.216 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -17.097 11.033 -20.381 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.620 11.686 -21.129 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.687 9.977 -20.634 1.00 0.00 H new ATOM 46 N GLU A 4 -12.834 14.759 -19.584 1.00 0.00 N ATOM 47 CA GLU A 4 -12.341 15.995 -18.961 1.00 0.00 C ATOM 48 C GLU A 4 -12.572 15.968 -17.436 1.00 0.00 C ATOM 49 O GLU A 4 -13.698 16.193 -16.982 1.00 0.00 O ATOM 50 CB GLU A 4 -12.993 17.246 -19.595 1.00 0.00 C ATOM 51 CG GLU A 4 -12.317 17.730 -20.890 1.00 0.00 C ATOM 52 CD GLU A 4 -12.570 16.830 -22.109 1.00 0.00 C ATOM 53 OE1 GLU A 4 -13.719 16.820 -22.624 1.00 0.00 O ATOM 54 OE2 GLU A 4 -11.592 16.166 -22.524 1.00 0.00 O ATOM 0 H GLU A 4 -13.347 14.931 -20.448 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.268 16.054 -19.144 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.040 17.027 -19.806 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.977 18.057 -18.867 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.670 18.736 -21.116 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.242 17.800 -20.721 1.00 0.00 H new ATOM 61 N PRO A 5 -11.525 15.687 -16.617 1.00 0.00 N ATOM 62 CA PRO A 5 -11.671 15.610 -15.168 1.00 0.00 C ATOM 63 C PRO A 5 -11.767 16.988 -14.509 1.00 0.00 C ATOM 64 O PRO A 5 -11.840 17.078 -13.285 1.00 0.00 O ATOM 65 CB PRO A 5 -10.462 14.803 -14.682 1.00 0.00 C ATOM 66 CG PRO A 5 -9.396 14.963 -15.768 1.00 0.00 C ATOM 67 CD PRO A 5 -10.146 15.456 -17.012 1.00 0.00 C ATOM 0 HA PRO A 5 -12.607 15.127 -14.889 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -10.103 15.175 -13.722 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -10.722 13.754 -14.540 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.630 15.676 -15.464 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.891 14.017 -15.964 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.696 16.372 -17.395 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.093 14.717 -17.812 1.00 0.00 H new ATOM 75 N VAL A 6 -11.813 18.043 -15.337 1.00 0.00 N ATOM 76 CA VAL A 6 -11.866 19.469 -15.005 1.00 0.00 C ATOM 77 C VAL A 6 -10.828 19.792 -13.915 1.00 0.00 C ATOM 78 O VAL A 6 -9.744 19.213 -13.935 1.00 0.00 O ATOM 79 CB VAL A 6 -13.329 19.924 -14.753 1.00 0.00 C ATOM 80 CG1 VAL A 6 -14.184 19.723 -16.011 1.00 0.00 C ATOM 81 CG2 VAL A 6 -14.033 19.232 -13.576 1.00 0.00 C ATOM 0 H VAL A 6 -11.814 17.903 -16.347 1.00 0.00 H new ATOM 0 HA VAL A 6 -11.562 20.087 -15.850 1.00 0.00 H new ATOM 0 HB VAL A 6 -13.241 20.979 -14.492 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -15.205 20.048 -15.813 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -13.769 20.310 -16.830 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -14.186 18.668 -16.285 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -15.048 19.617 -13.482 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -14.068 18.157 -13.754 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -13.483 19.430 -12.656 1.00 0.00 H new ATOM 91 N TYR A 7 -11.136 20.720 -13.002 1.00 0.00 N ATOM 92 CA TYR A 7 -10.412 20.921 -11.749 1.00 0.00 C ATOM 93 C TYR A 7 -8.891 21.152 -11.939 1.00 0.00 C ATOM 94 O TYR A 7 -8.086 20.250 -11.719 1.00 0.00 O ATOM 95 CB TYR A 7 -10.743 19.753 -10.805 1.00 0.00 C ATOM 96 CG TYR A 7 -10.478 20.072 -9.353 1.00 0.00 C ATOM 97 CD1 TYR A 7 -11.406 20.850 -8.636 1.00 0.00 C ATOM 98 CD2 TYR A 7 -9.301 19.616 -8.728 1.00 0.00 C ATOM 99 CE1 TYR A 7 -11.153 21.182 -7.292 1.00 0.00 C ATOM 100 CE2 TYR A 7 -9.047 19.931 -7.378 1.00 0.00 C ATOM 101 CZ TYR A 7 -9.977 20.727 -6.663 1.00 0.00 C ATOM 102 OH TYR A 7 -9.731 21.057 -5.367 1.00 0.00 O ATOM 0 H TYR A 7 -11.916 21.367 -13.120 1.00 0.00 H new ATOM 0 HA TYR A 7 -10.749 21.852 -11.293 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -11.792 19.482 -10.926 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -10.154 18.883 -11.093 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -12.311 21.192 -9.116 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -8.591 19.023 -9.285 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.860 21.786 -6.743 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -8.152 19.569 -6.893 1.00 0.00 H new ATOM 0 HH TYR A 7 -8.879 20.663 -5.085 1.00 0.00 H new ATOM 112 N PRO A 8 -8.485 22.366 -12.368 1.00 0.00 N ATOM 113 CA PRO A 8 -7.091 22.667 -12.662 1.00 0.00 C ATOM 114 C PRO A 8 -6.224 22.688 -11.389 1.00 0.00 C ATOM 115 O PRO A 8 -6.726 22.923 -10.288 1.00 0.00 O ATOM 116 CB PRO A 8 -7.102 24.018 -13.385 1.00 0.00 C ATOM 117 CG PRO A 8 -8.400 24.690 -12.948 1.00 0.00 C ATOM 118 CD PRO A 8 -9.324 23.551 -12.516 1.00 0.00 C ATOM 0 HA PRO A 8 -6.641 21.895 -13.286 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.235 24.619 -13.111 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.070 23.887 -14.467 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.225 25.386 -12.128 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.839 25.264 -13.764 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.823 23.792 -11.577 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -10.105 23.383 -13.258 1.00 0.00 H new ATOM 126 N GLY A 9 -4.909 22.491 -11.563 1.00 0.00 N ATOM 127 CA GLY A 9 -3.938 22.383 -10.472 1.00 0.00 C ATOM 128 C GLY A 9 -3.779 20.943 -9.984 1.00 0.00 C ATOM 129 O GLY A 9 -4.115 20.635 -8.837 1.00 0.00 O ATOM 0 H GLY A 9 -4.485 22.401 -12.486 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.972 22.760 -10.808 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.255 23.014 -9.642 1.00 0.00 H new ATOM 133 N ASP A 10 -3.251 20.055 -10.838 1.00 0.00 N ATOM 134 CA ASP A 10 -2.901 18.689 -10.451 1.00 0.00 C ATOM 135 C ASP A 10 -1.731 18.696 -9.455 1.00 0.00 C ATOM 136 O ASP A 10 -0.708 19.329 -9.704 1.00 0.00 O ATOM 137 CB ASP A 10 -2.552 17.817 -11.676 1.00 0.00 C ATOM 138 CG ASP A 10 -1.304 18.282 -12.455 1.00 0.00 C ATOM 139 OD1 ASP A 10 -1.394 19.415 -12.983 1.00 0.00 O ATOM 140 OD2 ASP A 10 -0.317 17.500 -12.531 1.00 0.00 O ATOM 0 H ASP A 10 -3.056 20.268 -11.816 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.777 18.252 -9.971 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.396 16.791 -11.344 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -3.405 17.806 -12.354 1.00 0.00 H new ATOM 145 N ASN A 11 -1.914 17.975 -8.345 1.00 0.00 N ATOM 146 CA ASN A 11 -0.993 17.766 -7.214 1.00 0.00 C ATOM 147 C ASN A 11 -1.737 17.389 -5.931 1.00 0.00 C ATOM 148 O ASN A 11 -1.165 16.707 -5.082 1.00 0.00 O ATOM 149 CB ASN A 11 -0.088 18.989 -6.928 1.00 0.00 C ATOM 150 CG ASN A 11 1.256 18.923 -7.648 1.00 0.00 C ATOM 151 OD1 ASN A 11 1.816 17.860 -7.894 1.00 0.00 O ATOM 152 ND2 ASN A 11 1.832 20.069 -7.958 1.00 0.00 N ATOM 0 H ASN A 11 -2.791 17.475 -8.198 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.356 16.937 -7.523 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.610 19.897 -7.229 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.085 19.062 -5.854 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.749 20.074 -8.405 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.360 20.949 -7.751 1.00 0.00 H new ATOM 159 N ALA A 12 -3.012 17.805 -5.814 1.00 0.00 N ATOM 160 CA ALA A 12 -3.825 17.681 -4.604 1.00 0.00 C ATOM 161 C ALA A 12 -3.094 18.213 -3.347 1.00 0.00 C ATOM 162 O ALA A 12 -2.143 18.993 -3.439 1.00 0.00 O ATOM 163 CB ALA A 12 -4.320 16.225 -4.502 1.00 0.00 C ATOM 0 H ALA A 12 -3.513 18.248 -6.584 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.704 18.323 -4.667 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.929 16.110 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.917 15.981 -5.381 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.464 15.553 -4.448 1.00 0.00 H new ATOM 169 N THR A 13 -3.598 17.871 -2.160 1.00 0.00 N ATOM 170 CA THR A 13 -2.942 18.162 -0.881 1.00 0.00 C ATOM 171 C THR A 13 -1.660 17.310 -0.686 1.00 0.00 C ATOM 172 O THR A 13 -1.648 16.128 -1.049 1.00 0.00 O ATOM 173 CB THR A 13 -3.949 18.000 0.271 1.00 0.00 C ATOM 174 OG1 THR A 13 -3.332 18.143 1.524 1.00 0.00 O ATOM 175 CG2 THR A 13 -4.748 16.691 0.277 1.00 0.00 C ATOM 0 H THR A 13 -4.485 17.378 -2.057 1.00 0.00 H new ATOM 0 HA THR A 13 -2.607 19.199 -0.884 1.00 0.00 H new ATOM 0 HB THR A 13 -4.662 18.804 0.087 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.001 18.036 2.232 1.00 0.00 H new ATOM 0 HG21 THR A 13 -5.426 16.683 1.130 1.00 0.00 H new ATOM 0 HG22 THR A 13 -5.324 16.612 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.063 15.847 0.350 1.00 0.00 H new ATOM 183 N PRO A 14 -0.571 17.890 -0.137 1.00 0.00 N ATOM 184 CA PRO A 14 0.660 17.153 0.143 1.00 0.00 C ATOM 185 C PRO A 14 0.448 16.153 1.285 1.00 0.00 C ATOM 186 O PRO A 14 -0.526 16.239 2.025 1.00 0.00 O ATOM 187 CB PRO A 14 1.719 18.210 0.478 1.00 0.00 C ATOM 188 CG PRO A 14 0.923 19.442 0.928 1.00 0.00 C ATOM 189 CD PRO A 14 -0.478 19.256 0.360 1.00 0.00 C ATOM 0 HA PRO A 14 0.980 16.555 -0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.388 17.863 1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.339 18.436 -0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.898 19.517 2.015 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.378 20.360 0.556 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.230 19.437 1.128 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.664 19.970 -0.443 1.00 0.00 H new ATOM 197 N GLU A 15 1.339 15.161 1.398 1.00 0.00 N ATOM 198 CA GLU A 15 1.260 14.022 2.331 1.00 0.00 C ATOM 199 C GLU A 15 0.011 13.130 2.139 1.00 0.00 C ATOM 200 O GLU A 15 -0.039 12.029 2.671 1.00 0.00 O ATOM 201 CB GLU A 15 1.504 14.530 3.774 1.00 0.00 C ATOM 202 CG GLU A 15 1.128 13.551 4.901 1.00 0.00 C ATOM 203 CD GLU A 15 1.642 13.980 6.283 1.00 0.00 C ATOM 204 OE1 GLU A 15 2.878 14.103 6.423 1.00 0.00 O ATOM 205 OE2 GLU A 15 0.790 14.134 7.191 1.00 0.00 O ATOM 0 H GLU A 15 2.176 15.125 0.816 1.00 0.00 H new ATOM 0 HA GLU A 15 2.060 13.320 2.097 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.559 14.784 3.876 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.939 15.451 3.915 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.043 13.454 4.940 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.528 12.565 4.663 1.00 0.00 H new ATOM 212 N GLN A 16 -0.927 13.512 1.284 1.00 0.00 N ATOM 213 CA GLN A 16 -2.124 12.745 0.955 1.00 0.00 C ATOM 214 C GLN A 16 -1.952 11.971 -0.356 1.00 0.00 C ATOM 215 O GLN A 16 -2.369 10.820 -0.441 1.00 0.00 O ATOM 216 CB GLN A 16 -3.287 13.733 0.882 1.00 0.00 C ATOM 217 CG GLN A 16 -4.665 13.078 0.752 1.00 0.00 C ATOM 218 CD GLN A 16 -5.532 13.298 1.990 1.00 0.00 C ATOM 219 OE1 GLN A 16 -6.251 14.278 2.112 1.00 0.00 O ATOM 220 NE2 GLN A 16 -5.511 12.383 2.937 1.00 0.00 N ATOM 0 H GLN A 16 -0.875 14.398 0.781 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.317 11.993 1.720 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.277 14.355 1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -3.132 14.396 0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -5.175 13.482 -0.122 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -4.542 12.008 0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -4.913 11.563 2.840 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.093 12.495 3.767 1.00 0.00 H new ATOM 229 N MET A 17 -1.299 12.559 -1.367 1.00 0.00 N ATOM 230 CA MET A 17 -1.077 11.923 -2.665 1.00 0.00 C ATOM 231 C MET A 17 -0.104 10.757 -2.555 1.00 0.00 C ATOM 232 O MET A 17 -0.368 9.669 -3.073 1.00 0.00 O ATOM 233 CB MET A 17 -0.562 12.979 -3.653 1.00 0.00 C ATOM 234 CG MET A 17 -1.699 13.454 -4.549 1.00 0.00 C ATOM 235 SD MET A 17 -2.307 12.257 -5.768 1.00 0.00 S ATOM 236 CE MET A 17 -0.967 12.361 -6.986 1.00 0.00 C ATOM 0 H MET A 17 -0.908 13.499 -1.303 1.00 0.00 H new ATOM 0 HA MET A 17 -2.020 11.514 -3.027 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.141 13.824 -3.108 1.00 0.00 H new ATOM 0 HB3 MET A 17 0.240 12.560 -4.261 1.00 0.00 H new ATOM 0 HG2 MET A 17 -2.534 13.752 -3.915 1.00 0.00 H new ATOM 0 HG3 MET A 17 -1.368 14.346 -5.080 1.00 0.00 H new ATOM 0 HE1 MET A 17 -1.387 12.545 -7.975 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.296 13.177 -6.719 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.412 11.423 -6.997 1.00 0.00 H new ATOM 245 N ALA A 18 0.991 10.952 -1.807 1.00 0.00 N ATOM 246 CA ALA A 18 1.941 9.881 -1.522 1.00 0.00 C ATOM 247 C ALA A 18 1.311 8.770 -0.668 1.00 0.00 C ATOM 248 O ALA A 18 1.712 7.609 -0.774 1.00 0.00 O ATOM 249 CB ALA A 18 3.200 10.483 -0.875 1.00 0.00 C ATOM 0 H ALA A 18 1.237 11.849 -1.389 1.00 0.00 H new ATOM 0 HA ALA A 18 2.231 9.400 -2.456 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.914 9.688 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.652 11.201 -1.559 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.927 10.987 0.052 1.00 0.00 H new ATOM 255 N ARG A 19 0.291 9.110 0.132 1.00 0.00 N ATOM 256 CA ARG A 19 -0.445 8.161 0.970 1.00 0.00 C ATOM 257 C ARG A 19 -1.469 7.365 0.175 1.00 0.00 C ATOM 258 O ARG A 19 -1.494 6.148 0.305 1.00 0.00 O ATOM 259 CB ARG A 19 -1.125 8.885 2.135 1.00 0.00 C ATOM 260 CG ARG A 19 -1.302 7.976 3.357 1.00 0.00 C ATOM 261 CD ARG A 19 -0.050 8.014 4.250 1.00 0.00 C ATOM 262 NE ARG A 19 -0.282 7.318 5.526 1.00 0.00 N ATOM 263 CZ ARG A 19 -0.959 7.781 6.571 1.00 0.00 C ATOM 264 NH1 ARG A 19 -1.492 8.982 6.575 1.00 0.00 N ATOM 265 NH2 ARG A 19 -1.118 7.027 7.632 1.00 0.00 N ATOM 0 H ARG A 19 -0.049 10.068 0.214 1.00 0.00 H new ATOM 0 HA ARG A 19 0.283 7.453 1.366 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.532 9.756 2.415 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.099 9.252 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.173 8.294 3.930 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.491 6.953 3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.786 7.550 3.727 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.230 9.049 4.444 1.00 0.00 H new ATOM 0 HE ARG A 19 0.118 6.384 5.617 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.392 9.587 5.760 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.006 9.309 7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.722 6.087 7.654 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.637 7.380 8.436 1.00 0.00 H new ATOM 279 N TYR A 20 -2.273 8.028 -0.666 1.00 0.00 N ATOM 280 CA TYR A 20 -3.243 7.411 -1.554 1.00 0.00 C ATOM 281 C TYR A 20 -2.614 6.292 -2.387 1.00 0.00 C ATOM 282 O TYR A 20 -3.119 5.168 -2.422 1.00 0.00 O ATOM 283 CB TYR A 20 -3.829 8.515 -2.456 1.00 0.00 C ATOM 284 CG TYR A 20 -5.168 9.074 -2.020 1.00 0.00 C ATOM 285 CD1 TYR A 20 -6.272 8.206 -1.883 1.00 0.00 C ATOM 286 CD2 TYR A 20 -5.350 10.462 -1.824 1.00 0.00 C ATOM 287 CE1 TYR A 20 -7.541 8.713 -1.548 1.00 0.00 C ATOM 288 CE2 TYR A 20 -6.621 10.977 -1.503 1.00 0.00 C ATOM 289 CZ TYR A 20 -7.725 10.100 -1.380 1.00 0.00 C ATOM 290 OH TYR A 20 -8.976 10.567 -1.155 1.00 0.00 O ATOM 0 H TYR A 20 -2.258 9.045 -0.743 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.035 6.947 -0.967 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -3.113 9.335 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.933 8.118 -3.466 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.142 7.145 -2.036 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -4.509 11.132 -1.921 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -8.375 8.039 -1.420 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.753 12.038 -1.351 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.949 11.542 -1.058 1.00 0.00 H new ATOM 300 N TYR A 21 -1.466 6.583 -3.008 1.00 0.00 N ATOM 301 CA TYR A 21 -0.724 5.616 -3.811 1.00 0.00 C ATOM 302 C TYR A 21 -0.139 4.472 -2.966 1.00 0.00 C ATOM 303 O TYR A 21 -0.211 3.300 -3.349 1.00 0.00 O ATOM 304 CB TYR A 21 0.378 6.369 -4.564 1.00 0.00 C ATOM 305 CG TYR A 21 0.690 5.784 -5.924 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.427 4.588 -6.041 1.00 0.00 C ATOM 307 CD2 TYR A 21 0.223 6.446 -7.080 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.722 4.069 -7.318 1.00 0.00 C ATOM 309 CE2 TYR A 21 0.520 5.932 -8.355 1.00 0.00 C ATOM 310 CZ TYR A 21 1.277 4.746 -8.476 1.00 0.00 C ATOM 311 OH TYR A 21 1.577 4.263 -9.712 1.00 0.00 O ATOM 0 H TYR A 21 -1.026 7.502 -2.965 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.408 5.142 -4.515 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.078 7.410 -4.686 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.285 6.368 -3.960 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.765 4.071 -5.155 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.363 7.348 -6.985 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.288 3.154 -7.411 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.170 6.443 -9.240 1.00 0.00 H new ATOM 0 HH TYR A 21 1.192 4.851 -10.395 1.00 0.00 H new ATOM 321 N SER A 22 0.446 4.798 -1.799 1.00 0.00 N ATOM 322 CA SER A 22 1.008 3.817 -0.870 1.00 0.00 C ATOM 323 C SER A 22 -0.074 2.876 -0.324 1.00 0.00 C ATOM 324 O SER A 22 0.115 1.653 -0.289 1.00 0.00 O ATOM 325 CB SER A 22 1.726 4.545 0.273 1.00 0.00 C ATOM 326 OG SER A 22 2.480 3.644 1.043 1.00 0.00 O ATOM 0 H SER A 22 0.540 5.761 -1.477 1.00 0.00 H new ATOM 0 HA SER A 22 1.727 3.201 -1.410 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.379 5.317 -0.135 1.00 0.00 H new ATOM 0 HB3 SER A 22 0.995 5.048 0.906 1.00 0.00 H new ATOM 0 HG SER A 22 2.931 4.129 1.765 1.00 0.00 H new ATOM 332 N ALA A 23 -1.234 3.433 0.023 1.00 0.00 N ATOM 333 CA ALA A 23 -2.435 2.697 0.391 1.00 0.00 C ATOM 334 C ALA A 23 -2.862 1.768 -0.737 1.00 0.00 C ATOM 335 O ALA A 23 -3.120 0.606 -0.454 1.00 0.00 O ATOM 336 CB ALA A 23 -3.558 3.663 0.785 1.00 0.00 C ATOM 0 H ALA A 23 -1.364 4.444 0.056 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.213 2.077 1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.448 3.095 1.057 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -3.238 4.265 1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.788 4.316 -0.057 1.00 0.00 H new ATOM 342 N LEU A 24 -2.881 2.228 -1.999 1.00 0.00 N ATOM 343 CA LEU A 24 -3.158 1.356 -3.145 1.00 0.00 C ATOM 344 C LEU A 24 -2.208 0.159 -3.181 1.00 0.00 C ATOM 345 O LEU A 24 -2.669 -0.973 -3.314 1.00 0.00 O ATOM 346 CB LEU A 24 -3.123 2.135 -4.480 1.00 0.00 C ATOM 347 CG LEU A 24 -4.490 2.215 -5.182 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.361 3.079 -6.439 1.00 0.00 C ATOM 349 CD2 LEU A 24 -5.045 0.850 -5.612 1.00 0.00 C ATOM 0 H LEU A 24 -2.707 3.202 -2.248 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.170 0.973 -3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.761 3.146 -4.292 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.407 1.659 -5.150 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.180 2.641 -4.453 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.327 3.139 -6.940 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.034 4.081 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.630 2.633 -7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.010 0.987 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.351 0.378 -6.307 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.168 0.215 -4.735 1.00 0.00 H new ATOM 361 N ARG A 25 -0.897 0.373 -3.004 1.00 0.00 N ATOM 362 CA ARG A 25 0.085 -0.720 -2.967 1.00 0.00 C ATOM 363 C ARG A 25 -0.242 -1.745 -1.880 1.00 0.00 C ATOM 364 O ARG A 25 -0.338 -2.940 -2.170 1.00 0.00 O ATOM 365 CB ARG A 25 1.514 -0.164 -2.801 1.00 0.00 C ATOM 366 CG ARG A 25 2.566 -1.023 -3.518 1.00 0.00 C ATOM 367 CD ARG A 25 2.349 -0.986 -5.036 1.00 0.00 C ATOM 368 NE ARG A 25 3.554 -1.325 -5.806 1.00 0.00 N ATOM 369 CZ ARG A 25 3.803 -0.963 -7.063 1.00 0.00 C ATOM 370 NH1 ARG A 25 2.948 -0.255 -7.766 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.925 -1.306 -7.654 1.00 0.00 N ATOM 0 H ARG A 25 -0.490 1.300 -2.883 1.00 0.00 H new ATOM 0 HA ARG A 25 0.031 -1.243 -3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.552 0.853 -3.192 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.757 -0.107 -1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.565 -0.659 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.508 -2.052 -3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.551 -1.681 -5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.011 0.010 -5.323 1.00 0.00 H new ATOM 0 HE ARG A 25 4.263 -1.888 -5.336 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.062 0.034 -7.351 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.170 0.006 -8.727 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.619 -1.857 -7.149 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.102 -1.021 -8.617 1.00 0.00 H new ATOM 385 N ARG A 26 -0.438 -1.272 -0.643 1.00 0.00 N ATOM 386 CA ARG A 26 -0.761 -2.125 0.503 1.00 0.00 C ATOM 387 C ARG A 26 -2.101 -2.836 0.317 1.00 0.00 C ATOM 388 O ARG A 26 -2.193 -4.024 0.601 1.00 0.00 O ATOM 389 CB ARG A 26 -0.706 -1.289 1.794 1.00 0.00 C ATOM 390 CG ARG A 26 -0.228 -2.100 3.012 1.00 0.00 C ATOM 391 CD ARG A 26 -1.357 -2.752 3.831 1.00 0.00 C ATOM 392 NE ARG A 26 -1.329 -2.305 5.240 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.623 -1.089 5.694 1.00 0.00 C ATOM 394 NH1 ARG A 26 -2.101 -0.163 4.907 1.00 0.00 N ATOM 395 NH2 ARG A 26 -1.418 -0.787 6.958 1.00 0.00 N ATOM 0 H ARG A 26 -0.376 -0.281 -0.410 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.017 -2.917 0.581 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.038 -0.441 1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.696 -0.882 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.451 -2.880 2.669 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.346 -1.444 3.667 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.321 -2.502 3.388 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.259 -3.837 3.790 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.056 -3.000 5.935 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.257 -0.364 3.919 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.318 0.761 5.280 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.033 -1.486 7.593 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.644 0.146 7.303 1.00 0.00 H new ATOM 409 N TYR A 27 -3.112 -2.124 -0.194 1.00 0.00 N ATOM 410 CA TYR A 27 -4.451 -2.617 -0.500 1.00 0.00 C ATOM 411 C TYR A 27 -4.425 -3.723 -1.552 1.00 0.00 C ATOM 412 O TYR A 27 -4.953 -4.798 -1.292 1.00 0.00 O ATOM 413 CB TYR A 27 -5.322 -1.445 -0.966 1.00 0.00 C ATOM 414 CG TYR A 27 -6.778 -1.781 -1.233 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.555 -2.337 -0.200 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.357 -1.502 -2.487 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.918 -2.602 -0.413 1.00 0.00 C ATOM 418 CE2 TYR A 27 -8.721 -1.745 -2.694 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.506 -2.285 -1.648 1.00 0.00 C ATOM 420 OH TYR A 27 -10.843 -2.475 -1.817 1.00 0.00 O ATOM 0 H TYR A 27 -3.007 -1.134 -0.416 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.874 -3.054 0.405 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.281 -0.661 -0.210 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.889 -1.033 -1.877 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -7.104 -2.560 0.756 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.751 -1.102 -3.286 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -9.512 -3.048 0.371 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.172 -1.521 -3.649 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.099 -2.208 -2.724 1.00 0.00 H new ATOM 430 N ILE A 28 -3.778 -3.489 -2.702 1.00 0.00 N ATOM 431 CA ILE A 28 -3.570 -4.504 -3.741 1.00 0.00 C ATOM 432 C ILE A 28 -2.875 -5.719 -3.133 1.00 0.00 C ATOM 433 O ILE A 28 -3.388 -6.829 -3.255 1.00 0.00 O ATOM 434 CB ILE A 28 -2.797 -3.922 -4.947 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.616 -2.830 -5.674 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.379 -5.019 -5.961 1.00 0.00 C ATOM 437 CD1 ILE A 28 -2.721 -1.957 -6.565 1.00 0.00 C ATOM 0 H ILE A 28 -3.381 -2.580 -2.938 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.536 -4.827 -4.129 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.892 -3.473 -4.538 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.390 -3.298 -6.282 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.122 -2.204 -4.940 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.839 -4.561 -6.790 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.735 -5.746 -5.466 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.269 -5.522 -6.341 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.329 -1.200 -7.061 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -1.963 -1.469 -5.952 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.235 -2.581 -7.315 1.00 0.00 H new ATOM 448 N ASN A 29 -1.748 -5.534 -2.423 1.00 0.00 N ATOM 449 CA ASN A 29 -1.072 -6.635 -1.754 1.00 0.00 C ATOM 450 C ASN A 29 -2.033 -7.415 -0.834 1.00 0.00 C ATOM 451 O ASN A 29 -2.148 -8.636 -0.954 1.00 0.00 O ATOM 452 CB ASN A 29 0.169 -6.106 -1.010 1.00 0.00 C ATOM 453 CG ASN A 29 1.044 -7.224 -0.470 1.00 0.00 C ATOM 454 OD1 ASN A 29 1.128 -8.314 -1.010 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.754 -6.986 0.616 1.00 0.00 N ATOM 0 H ASN A 29 -1.294 -4.628 -2.304 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.732 -7.352 -2.501 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.756 -5.484 -1.686 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.150 -5.468 -0.186 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.365 -7.710 0.995 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.692 -6.078 1.077 1.00 0.00 H new ATOM 462 N MET A 30 -2.789 -6.710 0.021 1.00 0.00 N ATOM 463 CA MET A 30 -3.769 -7.296 0.935 1.00 0.00 C ATOM 464 C MET A 30 -4.901 -8.044 0.207 1.00 0.00 C ATOM 465 O MET A 30 -5.283 -9.127 0.646 1.00 0.00 O ATOM 466 CB MET A 30 -4.356 -6.201 1.843 1.00 0.00 C ATOM 467 CG MET A 30 -4.730 -6.766 3.213 1.00 0.00 C ATOM 468 SD MET A 30 -5.834 -5.719 4.191 1.00 0.00 S ATOM 469 CE MET A 30 -7.402 -6.174 3.396 1.00 0.00 C ATOM 0 H MET A 30 -2.731 -5.694 0.094 1.00 0.00 H new ATOM 0 HA MET A 30 -3.241 -8.037 1.535 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.631 -5.396 1.963 1.00 0.00 H new ATOM 0 HB3 MET A 30 -5.238 -5.767 1.372 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.204 -7.737 3.072 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.816 -6.937 3.782 1.00 0.00 H new ATOM 0 HE1 MET A 30 -8.222 -5.640 3.876 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.365 -5.908 2.340 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.562 -7.248 3.495 1.00 0.00 H new ATOM 478 N LEU A 31 -5.404 -7.503 -0.906 1.00 0.00 N ATOM 479 CA LEU A 31 -6.389 -8.121 -1.788 1.00 0.00 C ATOM 480 C LEU A 31 -5.850 -9.368 -2.485 1.00 0.00 C ATOM 481 O LEU A 31 -6.590 -10.324 -2.703 1.00 0.00 O ATOM 482 CB LEU A 31 -6.834 -7.080 -2.838 1.00 0.00 C ATOM 483 CG LEU A 31 -7.878 -6.062 -2.347 1.00 0.00 C ATOM 484 CD1 LEU A 31 -7.977 -4.934 -3.373 1.00 0.00 C ATOM 485 CD2 LEU A 31 -9.261 -6.697 -2.178 1.00 0.00 C ATOM 0 H LEU A 31 -5.120 -6.578 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.235 -8.442 -1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.954 -6.537 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.242 -7.608 -3.700 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.558 -5.688 -1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.714 -4.203 -3.040 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.006 -4.450 -3.476 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.282 -5.344 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.967 -5.943 -1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.598 -7.096 -3.135 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.204 -7.505 -1.448 1.00 0.00 H new ATOM 497 N THR A 32 -4.551 -9.375 -2.806 1.00 0.00 N ATOM 498 CA THR A 32 -3.872 -10.536 -3.387 1.00 0.00 C ATOM 499 C THR A 32 -3.525 -11.601 -2.341 1.00 0.00 C ATOM 500 O THR A 32 -3.447 -12.774 -2.703 1.00 0.00 O ATOM 501 CB THR A 32 -2.609 -10.136 -4.175 1.00 0.00 C ATOM 502 OG1 THR A 32 -1.599 -9.550 -3.377 1.00 0.00 O ATOM 503 CG2 THR A 32 -2.944 -9.195 -5.346 1.00 0.00 C ATOM 0 H THR A 32 -3.939 -8.570 -2.669 1.00 0.00 H new ATOM 0 HA THR A 32 -4.587 -10.974 -4.084 1.00 0.00 H new ATOM 0 HB THR A 32 -2.213 -11.075 -4.561 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.981 -9.270 -2.519 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.028 -8.935 -5.877 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.631 -9.695 -6.029 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.410 -8.288 -4.962 1.00 0.00 H new ATOM 511 N ARG A 33 -3.379 -11.186 -1.067 1.00 0.00 N ATOM 512 CA ARG A 33 -2.908 -11.930 0.111 1.00 0.00 C ATOM 513 C ARG A 33 -1.462 -12.434 -0.076 1.00 0.00 C ATOM 514 O ARG A 33 -1.108 -12.908 -1.154 1.00 0.00 O ATOM 515 CB ARG A 33 -3.930 -13.054 0.410 1.00 0.00 C ATOM 516 CG ARG A 33 -3.634 -13.946 1.631 1.00 0.00 C ATOM 517 CD ARG A 33 -4.093 -13.321 2.956 1.00 0.00 C ATOM 518 NE ARG A 33 -5.553 -13.370 3.105 1.00 0.00 N ATOM 519 CZ ARG A 33 -6.297 -12.723 3.999 1.00 0.00 C ATOM 520 NH1 ARG A 33 -5.758 -11.924 4.890 1.00 0.00 N ATOM 521 NH2 ARG A 33 -7.601 -12.867 4.008 1.00 0.00 N ATOM 0 H ARG A 33 -3.612 -10.225 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.857 -11.277 0.982 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.909 -12.596 0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.001 -13.693 -0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.128 -14.908 1.499 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.563 -14.142 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.625 -13.848 3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.757 -12.285 3.005 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.054 -13.968 2.448 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.747 -11.788 4.908 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.350 -11.439 5.565 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.051 -13.478 3.327 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.164 -12.368 4.696 1.00 0.00 H new ATOM 535 N PRO A 34 -0.607 -12.454 0.973 1.00 0.00 N ATOM 536 CA PRO A 34 0.691 -13.143 0.926 1.00 0.00 C ATOM 537 C PRO A 34 0.513 -14.674 0.977 1.00 0.00 C ATOM 538 O PRO A 34 1.081 -15.361 1.829 1.00 0.00 O ATOM 539 CB PRO A 34 1.502 -12.543 2.078 1.00 0.00 C ATOM 540 CG PRO A 34 0.459 -12.097 3.100 1.00 0.00 C ATOM 541 CD PRO A 34 -0.813 -11.863 2.289 1.00 0.00 C ATOM 0 HA PRO A 34 1.228 -12.991 -0.010 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.185 -13.277 2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 34 2.108 -11.703 1.739 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.305 -12.858 3.865 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.773 -11.188 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.672 -12.317 2.783 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.022 -10.797 2.202 1.00 0.00 H new ATOM 549 N ARG A 35 -0.279 -15.238 0.056 1.00 0.00 N ATOM 550 CA ARG A 35 -0.459 -16.682 -0.139 1.00 0.00 C ATOM 551 C ARG A 35 0.818 -17.345 -0.667 1.00 0.00 C ATOM 552 O ARG A 35 1.000 -18.548 -0.486 1.00 0.00 O ATOM 553 CB ARG A 35 -1.666 -16.920 -1.074 1.00 0.00 C ATOM 554 CG ARG A 35 -1.993 -18.415 -1.278 1.00 0.00 C ATOM 555 CD ARG A 35 -1.626 -18.896 -2.690 1.00 0.00 C ATOM 556 NE ARG A 35 -1.462 -20.362 -2.735 1.00 0.00 N ATOM 557 CZ ARG A 35 -1.389 -21.118 -3.823 1.00 0.00 C ATOM 558 NH1 ARG A 35 -1.462 -20.611 -5.034 1.00 0.00 N ATOM 559 NH2 ARG A 35 -1.251 -22.416 -3.705 1.00 0.00 N ATOM 0 H ARG A 35 -0.831 -14.682 -0.597 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.665 -17.150 0.824 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.541 -16.416 -0.662 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.462 -16.464 -2.043 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.452 -19.008 -0.541 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.056 -18.581 -1.103 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.403 -18.594 -3.392 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.702 -18.415 -3.011 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.398 -20.843 -1.838 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.579 -19.606 -5.160 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.402 -21.223 -5.848 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.200 -22.841 -2.779 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.195 -23.001 -4.539 1.00 0.00 H new ATOM 573 N TYR A 36 1.694 -16.571 -1.310 1.00 0.00 N ATOM 574 CA TYR A 36 2.948 -17.022 -1.902 1.00 0.00 C ATOM 575 C TYR A 36 3.986 -15.890 -1.911 1.00 0.00 C ATOM 576 O TYR A 36 3.670 -14.725 -1.733 1.00 0.00 O ATOM 577 CB TYR A 36 2.659 -17.532 -3.328 1.00 0.00 C ATOM 578 CG TYR A 36 3.109 -18.963 -3.559 1.00 0.00 C ATOM 579 CD1 TYR A 36 2.277 -20.029 -3.160 1.00 0.00 C ATOM 580 CD2 TYR A 36 4.348 -19.221 -4.168 1.00 0.00 C ATOM 581 CE1 TYR A 36 2.675 -21.360 -3.389 1.00 0.00 C ATOM 582 CE2 TYR A 36 4.755 -20.547 -4.383 1.00 0.00 C ATOM 583 CZ TYR A 36 3.925 -21.623 -4.002 1.00 0.00 C ATOM 584 OH TYR A 36 4.309 -22.895 -4.264 1.00 0.00 O ATOM 0 H TYR A 36 1.539 -15.571 -1.436 1.00 0.00 H new ATOM 0 HA TYR A 36 3.369 -17.833 -1.307 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.589 -17.460 -3.522 1.00 0.00 H new ATOM 0 HB3 TYR A 36 3.158 -16.882 -4.047 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.333 -19.824 -2.678 1.00 0.00 H new ATOM 0 HD2 TYR A 36 4.985 -18.403 -4.470 1.00 0.00 H new ATOM 0 HE1 TYR A 36 2.031 -22.177 -3.099 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.711 -20.746 -4.844 1.00 0.00 H new ATOM 0 HH TYR A 36 5.193 -22.889 -4.687 1.00 0.00 H new HETATM 594 N NH2 A 37 5.253 -16.195 -2.155 1.00 0.00 N TER 597 NH2 A 37