USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 275 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 TYR N :NH3+ -148:sc= -0.335 (180deg=-1.95) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.575 K(o=-0.57,f=0) USER MOD Single : A 19 GLN : amide:sc= -0.305 X(o=-0.3,f=-0.66) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0041) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0237 X(o=-0.024,f=-0.33) USER MOD Single : A 32 THR OG1 : rot -44:sc= 0.485 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot -114:sc= 0.255 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -13.591 -11.713 -27.448 1.00 0.00 N ATOM 2 CA TYR A 1 -13.262 -12.087 -26.054 1.00 0.00 C ATOM 3 C TYR A 1 -12.032 -11.322 -25.579 1.00 0.00 C ATOM 4 O TYR A 1 -12.184 -10.528 -24.653 1.00 0.00 O ATOM 5 CB TYR A 1 -13.152 -13.619 -25.855 1.00 0.00 C ATOM 6 CG TYR A 1 -12.014 -14.095 -24.955 1.00 0.00 C ATOM 7 CD1 TYR A 1 -11.916 -13.642 -23.620 1.00 0.00 C ATOM 8 CD2 TYR A 1 -11.000 -14.928 -25.480 1.00 0.00 C ATOM 9 CE1 TYR A 1 -10.810 -13.996 -22.826 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.888 -15.282 -24.689 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.798 -14.824 -23.360 1.00 0.00 C ATOM 12 OH TYR A 1 -8.739 -15.194 -22.585 1.00 0.00 O ATOM 0 H1 TYR A 1 -14.620 -11.765 -27.588 1.00 0.00 H new ATOM 0 H2 TYR A 1 -13.265 -10.743 -27.633 1.00 0.00 H new ATOM 0 H3 TYR A 1 -13.119 -12.368 -28.104 1.00 0.00 H new ATOM 0 HA TYR A 1 -14.095 -11.789 -25.417 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.093 -13.980 -25.440 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -13.035 -14.085 -26.833 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -12.696 -13.020 -23.206 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -11.077 -15.295 -26.493 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -10.735 -13.636 -21.811 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.107 -15.903 -25.101 1.00 0.00 H new ATOM 0 HH TYR A 1 -8.136 -15.764 -23.106 1.00 0.00 H new ATOM 24 N PRO A 2 -10.834 -11.524 -26.165 1.00 0.00 N ATOM 25 CA PRO A 2 -9.631 -10.887 -25.656 1.00 0.00 C ATOM 26 C PRO A 2 -9.690 -9.383 -25.932 1.00 0.00 C ATOM 27 O PRO A 2 -10.277 -8.945 -26.927 1.00 0.00 O ATOM 28 CB PRO A 2 -8.461 -11.583 -26.353 1.00 0.00 C ATOM 29 CG PRO A 2 -9.047 -12.206 -27.622 1.00 0.00 C ATOM 30 CD PRO A 2 -10.560 -12.196 -27.427 1.00 0.00 C ATOM 0 HA PRO A 2 -9.520 -10.985 -24.576 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.670 -10.873 -26.595 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.020 -12.345 -25.711 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.763 -11.635 -28.506 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.678 -13.221 -27.766 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -11.049 -11.678 -28.252 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.951 -13.213 -27.413 1.00 0.00 H new ATOM 38 N SER A 3 -9.085 -8.607 -25.033 1.00 0.00 N ATOM 39 CA SER A 3 -8.981 -7.147 -25.135 1.00 0.00 C ATOM 40 C SER A 3 -7.638 -6.689 -24.556 1.00 0.00 C ATOM 41 O SER A 3 -6.867 -6.043 -25.257 1.00 0.00 O ATOM 42 CB SER A 3 -10.123 -6.422 -24.391 1.00 0.00 C ATOM 43 OG SER A 3 -11.427 -6.853 -24.734 1.00 0.00 O ATOM 0 H SER A 3 -8.643 -8.982 -24.194 1.00 0.00 H new ATOM 0 HA SER A 3 -9.056 -6.889 -26.191 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.982 -6.558 -23.319 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.045 -5.353 -24.590 1.00 0.00 H new ATOM 0 HG SER A 3 -12.086 -6.344 -24.217 1.00 0.00 H new ATOM 49 N LYS A 4 -7.367 -7.063 -23.293 1.00 0.00 N ATOM 50 CA LYS A 4 -6.226 -6.622 -22.478 1.00 0.00 C ATOM 51 C LYS A 4 -6.111 -5.080 -22.463 1.00 0.00 C ATOM 52 O LYS A 4 -5.217 -4.512 -23.091 1.00 0.00 O ATOM 53 CB LYS A 4 -4.943 -7.362 -22.916 1.00 0.00 C ATOM 54 CG LYS A 4 -4.388 -8.277 -21.806 1.00 0.00 C ATOM 55 CD LYS A 4 -2.871 -8.470 -21.948 1.00 0.00 C ATOM 56 CE LYS A 4 -2.514 -9.273 -23.203 1.00 0.00 C ATOM 57 NZ LYS A 4 -1.159 -8.929 -23.697 1.00 0.00 N ATOM 0 H LYS A 4 -7.970 -7.714 -22.790 1.00 0.00 H new ATOM 0 HA LYS A 4 -6.388 -6.896 -21.436 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.155 -7.958 -23.803 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.183 -6.633 -23.196 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.612 -7.846 -20.830 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.885 -9.246 -21.848 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.383 -7.496 -21.989 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.486 -8.983 -21.067 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.562 -10.339 -22.981 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.249 -9.076 -23.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.947 -9.489 -24.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.122 -7.916 -23.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.457 -9.140 -22.959 1.00 0.00 H new ATOM 71 N PRO A 5 -7.029 -4.387 -21.758 1.00 0.00 N ATOM 72 CA PRO A 5 -6.996 -2.934 -21.676 1.00 0.00 C ATOM 73 C PRO A 5 -5.767 -2.456 -20.880 1.00 0.00 C ATOM 74 O PRO A 5 -5.152 -3.204 -20.128 1.00 0.00 O ATOM 75 CB PRO A 5 -8.316 -2.517 -21.020 1.00 0.00 C ATOM 76 CG PRO A 5 -8.820 -3.755 -20.282 1.00 0.00 C ATOM 77 CD PRO A 5 -8.040 -4.937 -20.862 1.00 0.00 C ATOM 0 HA PRO A 5 -6.900 -2.474 -22.660 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.166 -1.685 -20.332 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -9.037 -2.186 -21.767 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.652 -3.665 -19.209 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.892 -3.886 -20.427 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.574 -5.518 -20.066 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -8.706 -5.611 -21.401 1.00 0.00 H new ATOM 85 N ASP A 6 -5.457 -1.171 -21.031 1.00 0.00 N ATOM 86 CA ASP A 6 -4.418 -0.473 -20.299 1.00 0.00 C ATOM 87 C ASP A 6 -5.040 0.666 -19.481 1.00 0.00 C ATOM 88 O ASP A 6 -6.222 0.991 -19.624 1.00 0.00 O ATOM 89 CB ASP A 6 -3.298 -0.033 -21.265 1.00 0.00 C ATOM 90 CG ASP A 6 -3.782 0.787 -22.466 1.00 0.00 C ATOM 91 OD1 ASP A 6 -4.506 1.775 -22.228 1.00 0.00 O ATOM 92 OD2 ASP A 6 -3.417 0.414 -23.606 1.00 0.00 O ATOM 0 H ASP A 6 -5.945 -0.569 -21.694 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.939 -1.134 -19.576 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.567 0.555 -20.710 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.782 -0.920 -21.631 1.00 0.00 H new ATOM 97 N ASN A 7 -4.266 1.184 -18.520 1.00 0.00 N ATOM 98 CA ASN A 7 -4.581 2.327 -17.669 1.00 0.00 C ATOM 99 C ASN A 7 -3.369 2.591 -16.760 1.00 0.00 C ATOM 100 O ASN A 7 -2.815 1.632 -16.210 1.00 0.00 O ATOM 101 CB ASN A 7 -5.872 2.116 -16.840 1.00 0.00 C ATOM 102 CG ASN A 7 -5.939 0.796 -16.077 1.00 0.00 C ATOM 103 OD1 ASN A 7 -5.713 0.716 -14.882 1.00 0.00 O ATOM 104 ND2 ASN A 7 -6.311 -0.275 -16.758 1.00 0.00 N ATOM 0 H ASN A 7 -3.350 0.790 -18.307 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.779 3.194 -18.299 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.967 2.936 -16.128 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.730 2.175 -17.510 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.410 -1.172 -16.283 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -6.499 -0.204 -17.758 1.00 0.00 H new ATOM 111 N PRO A 8 -2.918 3.852 -16.608 1.00 0.00 N ATOM 112 CA PRO A 8 -1.924 4.225 -15.603 1.00 0.00 C ATOM 113 C PRO A 8 -2.521 4.190 -14.184 1.00 0.00 C ATOM 114 O PRO A 8 -3.668 3.792 -13.991 1.00 0.00 O ATOM 115 CB PRO A 8 -1.427 5.612 -16.028 1.00 0.00 C ATOM 116 CG PRO A 8 -2.527 6.200 -16.910 1.00 0.00 C ATOM 117 CD PRO A 8 -3.404 5.021 -17.331 1.00 0.00 C ATOM 0 HA PRO A 8 -1.091 3.523 -15.555 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.244 6.244 -15.159 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.486 5.539 -16.574 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.108 6.944 -16.365 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.103 6.701 -17.780 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.450 5.214 -17.094 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.345 4.861 -18.408 1.00 0.00 H new ATOM 125 N GLY A 9 -1.720 4.595 -13.187 1.00 0.00 N ATOM 126 CA GLY A 9 -2.132 4.699 -11.788 1.00 0.00 C ATOM 127 C GLY A 9 -3.192 5.779 -11.571 1.00 0.00 C ATOM 128 O GLY A 9 -4.368 5.507 -11.794 1.00 0.00 O ATOM 0 H GLY A 9 -0.748 4.864 -13.339 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.523 3.738 -11.455 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.261 4.920 -11.171 1.00 0.00 H new ATOM 132 N GLU A 10 -2.769 6.986 -11.163 1.00 0.00 N ATOM 133 CA GLU A 10 -3.571 8.210 -10.918 1.00 0.00 C ATOM 134 C GLU A 10 -2.836 9.201 -10.000 1.00 0.00 C ATOM 135 O GLU A 10 -2.915 10.404 -10.226 1.00 0.00 O ATOM 136 CB GLU A 10 -4.981 7.916 -10.341 1.00 0.00 C ATOM 137 CG GLU A 10 -6.088 7.934 -11.424 1.00 0.00 C ATOM 138 CD GLU A 10 -6.978 9.186 -11.335 1.00 0.00 C ATOM 139 OE1 GLU A 10 -6.429 10.308 -11.360 1.00 0.00 O ATOM 140 OE2 GLU A 10 -8.217 9.025 -11.236 1.00 0.00 O ATOM 0 H GLU A 10 -1.779 7.152 -10.979 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.705 8.662 -11.901 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.973 6.942 -9.852 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.216 8.655 -9.575 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.627 7.889 -12.411 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.708 7.043 -11.321 1.00 0.00 H new ATOM 147 N ASP A 11 -2.114 8.701 -8.999 1.00 0.00 N ATOM 148 CA ASP A 11 -1.356 9.477 -8.009 1.00 0.00 C ATOM 149 C ASP A 11 -0.542 8.496 -7.152 1.00 0.00 C ATOM 150 O ASP A 11 0.690 8.556 -7.139 1.00 0.00 O ATOM 151 CB ASP A 11 -2.326 10.341 -7.166 1.00 0.00 C ATOM 152 CG ASP A 11 -1.679 11.083 -5.981 1.00 0.00 C ATOM 153 OD1 ASP A 11 -1.161 10.388 -5.079 1.00 0.00 O ATOM 154 OD2 ASP A 11 -1.764 12.332 -5.949 1.00 0.00 O ATOM 0 H ASP A 11 -2.035 7.696 -8.845 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.663 10.166 -8.493 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.797 11.075 -7.821 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.120 9.700 -6.783 1.00 0.00 H new ATOM 159 N ALA A 12 -1.251 7.546 -6.519 1.00 0.00 N ATOM 160 CA ALA A 12 -0.790 6.608 -5.495 1.00 0.00 C ATOM 161 C ALA A 12 -0.367 7.315 -4.184 1.00 0.00 C ATOM 162 O ALA A 12 0.810 7.270 -3.807 1.00 0.00 O ATOM 163 CB ALA A 12 0.266 5.663 -6.092 1.00 0.00 C ATOM 0 H ALA A 12 -2.239 7.408 -6.731 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.626 5.982 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.606 4.967 -5.325 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.171 5.106 -6.920 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.113 6.246 -6.454 1.00 0.00 H new ATOM 169 N PRO A 13 -1.314 7.938 -3.446 1.00 0.00 N ATOM 170 CA PRO A 13 -0.994 8.747 -2.269 1.00 0.00 C ATOM 171 C PRO A 13 -0.643 7.864 -1.072 1.00 0.00 C ATOM 172 O PRO A 13 -1.522 7.374 -0.356 1.00 0.00 O ATOM 173 CB PRO A 13 -2.213 9.645 -2.020 1.00 0.00 C ATOM 174 CG PRO A 13 -3.377 8.944 -2.715 1.00 0.00 C ATOM 175 CD PRO A 13 -2.743 7.984 -3.722 1.00 0.00 C ATOM 0 HA PRO A 13 -0.109 9.363 -2.429 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -2.404 9.762 -0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.056 10.644 -2.427 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.994 8.405 -1.996 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.025 9.664 -3.215 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.182 6.990 -3.633 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.925 8.323 -4.742 1.00 0.00 H new ATOM 183 N ALA A 14 0.656 7.687 -0.826 1.00 0.00 N ATOM 184 CA ALA A 14 1.226 6.898 0.270 1.00 0.00 C ATOM 185 C ALA A 14 1.065 7.586 1.640 1.00 0.00 C ATOM 186 O ALA A 14 1.965 7.550 2.470 1.00 0.00 O ATOM 187 CB ALA A 14 2.679 6.557 -0.085 1.00 0.00 C ATOM 0 H ALA A 14 1.375 8.110 -1.413 1.00 0.00 H new ATOM 0 HA ALA A 14 0.671 5.966 0.380 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.122 5.969 0.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.702 5.981 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.247 7.478 -0.216 1.00 0.00 H new ATOM 193 N GLU A 15 -0.098 8.190 1.886 1.00 0.00 N ATOM 194 CA GLU A 15 -0.442 8.937 3.098 1.00 0.00 C ATOM 195 C GLU A 15 -1.729 8.428 3.776 1.00 0.00 C ATOM 196 O GLU A 15 -2.061 8.840 4.887 1.00 0.00 O ATOM 197 CB GLU A 15 -0.521 10.436 2.749 1.00 0.00 C ATOM 198 CG GLU A 15 0.114 11.354 3.811 1.00 0.00 C ATOM 199 CD GLU A 15 1.455 11.928 3.315 1.00 0.00 C ATOM 200 OE1 GLU A 15 1.447 12.842 2.451 1.00 0.00 O ATOM 201 OE2 GLU A 15 2.491 11.429 3.815 1.00 0.00 O ATOM 0 H GLU A 15 -0.864 8.171 1.213 1.00 0.00 H new ATOM 0 HA GLU A 15 0.343 8.778 3.838 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.025 10.604 1.793 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.567 10.715 2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.569 12.170 4.047 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.273 10.794 4.733 1.00 0.00 H new ATOM 208 N ASP A 16 -2.408 7.487 3.122 1.00 0.00 N ATOM 209 CA ASP A 16 -3.660 6.844 3.532 1.00 0.00 C ATOM 210 C ASP A 16 -3.804 5.465 2.863 1.00 0.00 C ATOM 211 O ASP A 16 -4.071 4.475 3.549 1.00 0.00 O ATOM 212 CB ASP A 16 -4.860 7.731 3.137 1.00 0.00 C ATOM 213 CG ASP A 16 -5.223 8.768 4.213 1.00 0.00 C ATOM 214 OD1 ASP A 16 -5.669 8.328 5.300 1.00 0.00 O ATOM 215 OD2 ASP A 16 -5.111 9.983 3.918 1.00 0.00 O ATOM 0 H ASP A 16 -2.076 7.127 2.227 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.641 6.713 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.631 8.248 2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.726 7.097 2.945 1.00 0.00 H new ATOM 220 N LEU A 17 -3.542 5.370 1.545 1.00 0.00 N ATOM 221 CA LEU A 17 -3.553 4.097 0.802 1.00 0.00 C ATOM 222 C LEU A 17 -2.660 3.052 1.458 1.00 0.00 C ATOM 223 O LEU A 17 -2.941 1.869 1.323 1.00 0.00 O ATOM 224 CB LEU A 17 -3.186 4.306 -0.687 1.00 0.00 C ATOM 225 CG LEU A 17 -2.421 3.166 -1.421 1.00 0.00 C ATOM 226 CD1 LEU A 17 -2.466 3.401 -2.937 1.00 0.00 C ATOM 227 CD2 LEU A 17 -0.953 3.031 -0.953 1.00 0.00 C ATOM 0 H LEU A 17 -3.316 6.178 0.965 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.573 3.713 0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -4.109 4.494 -1.235 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.583 5.211 -0.758 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.923 2.231 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.929 2.600 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.503 3.413 -3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.998 4.357 -3.171 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.470 2.221 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.423 3.964 -1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.930 2.813 0.115 1.00 0.00 H new ATOM 239 N ALA A 18 -1.602 3.458 2.177 1.00 0.00 N ATOM 240 CA ALA A 18 -0.719 2.534 2.873 1.00 0.00 C ATOM 241 C ALA A 18 -1.525 1.557 3.741 1.00 0.00 C ATOM 242 O ALA A 18 -1.217 0.368 3.748 1.00 0.00 O ATOM 243 CB ALA A 18 0.307 3.329 3.691 1.00 0.00 C ATOM 0 H ALA A 18 -1.342 4.438 2.287 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.177 1.929 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.970 2.639 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.894 3.960 3.024 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.212 3.953 4.418 1.00 0.00 H new ATOM 249 N GLN A 19 -2.590 2.036 4.402 1.00 0.00 N ATOM 250 CA GLN A 19 -3.525 1.212 5.164 1.00 0.00 C ATOM 251 C GLN A 19 -4.338 0.285 4.249 1.00 0.00 C ATOM 252 O GLN A 19 -4.387 -0.916 4.491 1.00 0.00 O ATOM 253 CB GLN A 19 -4.437 2.128 6.000 1.00 0.00 C ATOM 254 CG GLN A 19 -4.894 1.473 7.318 1.00 0.00 C ATOM 255 CD GLN A 19 -5.789 0.245 7.124 1.00 0.00 C ATOM 256 OE1 GLN A 19 -6.673 0.225 6.285 1.00 0.00 O ATOM 257 NE2 GLN A 19 -5.609 -0.800 7.921 1.00 0.00 N ATOM 0 H GLN A 19 -2.825 3.028 4.418 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.962 0.563 5.835 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.907 3.054 6.224 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.313 2.397 5.410 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -4.014 1.182 7.892 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.432 2.212 7.912 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.870 -0.784 8.623 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.210 -1.619 7.831 1.00 0.00 H new ATOM 266 N TYR A 20 -4.927 0.818 3.173 1.00 0.00 N ATOM 267 CA TYR A 20 -5.714 0.066 2.183 1.00 0.00 C ATOM 268 C TYR A 20 -4.908 -1.080 1.567 1.00 0.00 C ATOM 269 O TYR A 20 -5.312 -2.242 1.620 1.00 0.00 O ATOM 270 CB TYR A 20 -6.195 1.030 1.090 1.00 0.00 C ATOM 271 CG TYR A 20 -7.003 0.374 -0.005 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.373 0.122 0.195 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.386 0.013 -1.220 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.134 -0.492 -0.815 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.153 -0.582 -2.247 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.528 -0.833 -2.044 1.00 0.00 C ATOM 277 OH TYR A 20 -9.251 -1.465 -3.010 1.00 0.00 O ATOM 0 H TYR A 20 -4.869 1.813 2.958 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.570 -0.381 2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.798 1.812 1.551 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.328 1.517 0.644 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.841 0.401 1.127 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.331 0.191 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.181 -0.703 -0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.688 -0.844 -3.186 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.682 -1.625 -3.792 1.00 0.00 H new ATOM 287 N ALA A 21 -3.723 -0.754 1.041 1.00 0.00 N ATOM 288 CA ALA A 21 -2.775 -1.710 0.493 1.00 0.00 C ATOM 289 C ALA A 21 -2.388 -2.768 1.537 1.00 0.00 C ATOM 290 O ALA A 21 -2.186 -3.918 1.157 1.00 0.00 O ATOM 291 CB ALA A 21 -1.548 -0.957 -0.041 1.00 0.00 C ATOM 0 H ALA A 21 -3.395 0.210 0.987 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.240 -2.246 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.834 -1.670 -0.453 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.859 -0.262 -0.822 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.079 -0.403 0.772 1.00 0.00 H new ATOM 297 N ALA A 22 -2.354 -2.406 2.827 1.00 0.00 N ATOM 298 CA ALA A 22 -2.099 -3.313 3.952 1.00 0.00 C ATOM 299 C ALA A 22 -3.291 -4.233 4.212 1.00 0.00 C ATOM 300 O ALA A 22 -3.090 -5.430 4.342 1.00 0.00 O ATOM 301 CB ALA A 22 -1.770 -2.549 5.238 1.00 0.00 C ATOM 0 H ALA A 22 -2.508 -1.443 3.124 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.236 -3.915 3.668 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.588 -3.258 6.046 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.879 -1.940 5.082 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.608 -1.904 5.503 1.00 0.00 H new ATOM 307 N ASP A 23 -4.515 -3.698 4.280 1.00 0.00 N ATOM 308 CA ASP A 23 -5.744 -4.480 4.430 1.00 0.00 C ATOM 309 C ASP A 23 -5.828 -5.527 3.319 1.00 0.00 C ATOM 310 O ASP A 23 -6.018 -6.711 3.600 1.00 0.00 O ATOM 311 CB ASP A 23 -6.980 -3.556 4.411 1.00 0.00 C ATOM 312 CG ASP A 23 -7.989 -3.945 5.492 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.763 -3.517 6.648 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.956 -4.663 5.162 1.00 0.00 O ATOM 0 H ASP A 23 -4.681 -2.693 4.231 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.725 -4.992 5.392 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.665 -2.523 4.561 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.457 -3.605 3.432 1.00 0.00 H new ATOM 319 N LEU A 24 -5.589 -5.103 2.066 1.00 0.00 N ATOM 320 CA LEU A 24 -5.592 -6.009 0.922 1.00 0.00 C ATOM 321 C LEU A 24 -4.450 -7.025 0.991 1.00 0.00 C ATOM 322 O LEU A 24 -4.670 -8.203 0.717 1.00 0.00 O ATOM 323 CB LEU A 24 -5.577 -5.218 -0.397 1.00 0.00 C ATOM 324 CG LEU A 24 -6.801 -4.316 -0.650 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.999 -4.185 -2.163 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.124 -4.804 -0.042 1.00 0.00 C ATOM 0 H LEU A 24 -5.391 -4.131 1.827 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.517 -6.584 0.957 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.681 -4.597 -0.417 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.493 -5.925 -1.222 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.574 -3.372 -0.156 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.862 -3.550 -2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.109 -3.741 -2.609 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.167 -5.172 -2.595 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.917 -4.096 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.375 -5.782 -0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.020 -4.882 1.040 1.00 0.00 H new ATOM 338 N ARG A 25 -3.250 -6.608 1.429 1.00 0.00 N ATOM 339 CA ARG A 25 -2.113 -7.495 1.708 1.00 0.00 C ATOM 340 C ARG A 25 -2.431 -8.521 2.794 1.00 0.00 C ATOM 341 O ARG A 25 -2.090 -9.686 2.634 1.00 0.00 O ATOM 342 CB ARG A 25 -0.876 -6.663 2.115 1.00 0.00 C ATOM 343 CG ARG A 25 0.180 -6.576 1.000 1.00 0.00 C ATOM 344 CD ARG A 25 1.428 -7.411 1.333 1.00 0.00 C ATOM 345 NE ARG A 25 1.693 -8.463 0.334 1.00 0.00 N ATOM 346 CZ ARG A 25 2.851 -9.096 0.174 1.00 0.00 C ATOM 347 NH1 ARG A 25 3.920 -8.772 0.859 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.955 -10.078 -0.689 1.00 0.00 N ATOM 0 H ARG A 25 -3.041 -5.625 1.602 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.901 -8.045 0.791 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.195 -5.656 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.424 -7.104 3.003 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.252 -6.925 0.062 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.467 -5.535 0.851 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.294 -6.752 1.399 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.302 -7.870 2.313 1.00 0.00 H new ATOM 0 HE ARG A 25 0.926 -8.726 -0.284 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.879 -8.013 1.540 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.793 -9.278 0.712 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.145 -10.359 -1.241 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.846 -10.560 -0.808 1.00 0.00 H new ATOM 362 N HIS A 26 -3.077 -8.097 3.880 1.00 0.00 N ATOM 363 CA HIS A 26 -3.467 -8.942 4.996 1.00 0.00 C ATOM 364 C HIS A 26 -4.505 -9.964 4.554 1.00 0.00 C ATOM 365 O HIS A 26 -4.307 -11.158 4.760 1.00 0.00 O ATOM 366 CB HIS A 26 -3.993 -8.085 6.156 1.00 0.00 C ATOM 367 CG HIS A 26 -4.182 -8.901 7.408 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.195 -9.223 8.315 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.335 -9.514 7.815 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.750 -10.013 9.248 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.047 -10.219 8.986 1.00 0.00 N ATOM 0 H HIS A 26 -3.350 -7.122 4.006 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.590 -9.485 5.347 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.295 -7.271 6.353 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.941 -7.629 5.871 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.294 -9.462 7.321 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.222 -10.426 10.095 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.698 -10.781 9.535 1.00 0.00 H new ATOM 378 N TYR A 27 -5.577 -9.499 3.890 1.00 0.00 N ATOM 379 CA TYR A 27 -6.591 -10.345 3.264 1.00 0.00 C ATOM 380 C TYR A 27 -5.943 -11.389 2.369 1.00 0.00 C ATOM 381 O TYR A 27 -6.133 -12.573 2.613 1.00 0.00 O ATOM 382 CB TYR A 27 -7.608 -9.514 2.474 1.00 0.00 C ATOM 383 CG TYR A 27 -9.038 -9.707 2.922 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.404 -9.380 4.240 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.011 -10.171 2.011 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.743 -9.496 4.650 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.354 -10.271 2.414 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.726 -9.917 3.728 1.00 0.00 C ATOM 389 OH TYR A 27 -13.034 -9.933 4.096 1.00 0.00 O ATOM 0 H TYR A 27 -5.761 -8.502 3.775 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.130 -10.857 4.061 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.349 -8.459 2.564 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.531 -9.772 1.418 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.654 -9.039 4.939 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.725 -10.448 1.007 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.020 -9.264 5.668 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.102 -10.619 1.717 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.581 -10.247 3.346 1.00 0.00 H new ATOM 399 N ILE A 28 -5.144 -10.982 1.375 1.00 0.00 N ATOM 400 CA ILE A 28 -4.456 -11.927 0.493 1.00 0.00 C ATOM 401 C ILE A 28 -3.668 -12.948 1.301 1.00 0.00 C ATOM 402 O ILE A 28 -3.875 -14.138 1.113 1.00 0.00 O ATOM 403 CB ILE A 28 -3.631 -11.187 -0.587 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.021 -11.653 -2.004 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.100 -11.267 -0.425 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.741 -10.576 -3.066 1.00 0.00 C ATOM 0 H ILE A 28 -4.959 -10.002 1.163 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.196 -12.504 -0.062 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.892 -10.139 -0.441 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.467 -12.559 -2.252 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.080 -11.912 -2.021 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.619 -10.716 -1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.812 -10.832 0.532 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.784 -12.310 -0.459 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.031 -10.949 -4.048 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.315 -9.679 -2.834 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.678 -10.336 -3.069 1.00 0.00 H new ATOM 417 N ASN A 29 -2.837 -12.518 2.269 1.00 0.00 N ATOM 418 CA ASN A 29 -2.088 -13.421 3.135 1.00 0.00 C ATOM 419 C ASN A 29 -2.997 -14.400 3.902 1.00 0.00 C ATOM 420 O ASN A 29 -2.652 -15.570 4.047 1.00 0.00 O ATOM 421 CB ASN A 29 -1.212 -12.605 4.111 1.00 0.00 C ATOM 422 CG ASN A 29 0.278 -12.854 3.929 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.788 -13.023 2.832 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.025 -12.859 5.007 1.00 0.00 N ATOM 0 H ASN A 29 -2.672 -11.531 2.465 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.449 -14.031 2.497 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.416 -11.543 3.972 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.493 -12.852 5.135 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.032 -13.004 4.929 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.599 -12.718 5.923 1.00 0.00 H new ATOM 431 N LEU A 30 -4.178 -13.944 4.333 1.00 0.00 N ATOM 432 CA LEU A 30 -5.200 -14.766 4.971 1.00 0.00 C ATOM 433 C LEU A 30 -5.925 -15.710 4.005 1.00 0.00 C ATOM 434 O LEU A 30 -6.342 -16.783 4.426 1.00 0.00 O ATOM 435 CB LEU A 30 -6.201 -13.851 5.710 1.00 0.00 C ATOM 436 CG LEU A 30 -5.856 -13.573 7.188 1.00 0.00 C ATOM 437 CD1 LEU A 30 -7.003 -12.770 7.812 1.00 0.00 C ATOM 438 CD2 LEU A 30 -5.655 -14.875 7.976 1.00 0.00 C ATOM 0 H LEU A 30 -4.452 -12.966 4.243 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.693 -15.418 5.682 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.261 -12.900 5.181 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.191 -14.306 5.662 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.922 -13.013 7.230 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -6.776 -12.564 8.858 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.123 -11.829 7.275 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.927 -13.345 7.748 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.414 -14.639 9.012 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.570 -15.466 7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.838 -15.445 7.534 1.00 0.00 H new ATOM 450 N ILE A 31 -6.052 -15.345 2.727 1.00 0.00 N ATOM 451 CA ILE A 31 -6.669 -16.156 1.669 1.00 0.00 C ATOM 452 C ILE A 31 -5.676 -17.176 1.116 1.00 0.00 C ATOM 453 O ILE A 31 -6.042 -18.323 0.911 1.00 0.00 O ATOM 454 CB ILE A 31 -7.219 -15.242 0.543 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.352 -14.314 1.043 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.707 -16.017 -0.696 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.678 -14.994 1.412 1.00 0.00 C ATOM 0 H ILE A 31 -5.716 -14.444 2.386 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.505 -16.709 2.098 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.365 -14.636 0.242 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -7.990 -13.774 1.918 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.552 -13.572 0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.078 -15.314 -1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.880 -16.589 -1.116 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.509 -16.697 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.392 -14.242 1.748 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -10.078 -15.510 0.539 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.507 -15.714 2.212 1.00 0.00 H new ATOM 468 N THR A 32 -4.416 -16.792 0.892 1.00 0.00 N ATOM 469 CA THR A 32 -3.354 -17.659 0.365 1.00 0.00 C ATOM 470 C THR A 32 -3.288 -18.982 1.134 1.00 0.00 C ATOM 471 O THR A 32 -3.400 -20.052 0.543 1.00 0.00 O ATOM 472 CB THR A 32 -1.984 -16.945 0.389 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.604 -16.634 1.713 1.00 0.00 O ATOM 474 CG2 THR A 32 -1.909 -15.659 -0.447 1.00 0.00 C ATOM 0 H THR A 32 -4.096 -15.842 1.077 1.00 0.00 H new ATOM 0 HA THR A 32 -3.599 -17.883 -0.673 1.00 0.00 H new ATOM 0 HB THR A 32 -1.300 -17.662 -0.065 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.373 -16.264 2.196 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.910 -15.231 -0.367 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.122 -15.890 -1.491 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.642 -14.942 -0.077 1.00 0.00 H new ATOM 482 N ARG A 33 -3.219 -18.916 2.474 1.00 0.00 N ATOM 483 CA ARG A 33 -3.252 -20.069 3.377 1.00 0.00 C ATOM 484 C ARG A 33 -4.683 -20.532 3.720 1.00 0.00 C ATOM 485 O ARG A 33 -4.919 -21.108 4.773 1.00 0.00 O ATOM 486 CB ARG A 33 -2.389 -19.729 4.603 1.00 0.00 C ATOM 487 CG ARG A 33 -1.982 -20.973 5.418 1.00 0.00 C ATOM 488 CD ARG A 33 -2.709 -21.069 6.770 1.00 0.00 C ATOM 489 NE ARG A 33 -1.839 -21.646 7.815 1.00 0.00 N ATOM 490 CZ ARG A 33 -2.102 -21.672 9.113 1.00 0.00 C ATOM 491 NH1 ARG A 33 -3.245 -21.230 9.589 1.00 0.00 N ATOM 492 NH2 ARG A 33 -1.201 -22.139 9.946 1.00 0.00 N ATOM 0 H ARG A 33 -3.136 -18.029 2.970 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.828 -20.942 2.880 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.490 -19.207 4.274 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -2.938 -19.043 5.248 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.193 -21.869 4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.906 -20.951 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.039 -20.077 7.078 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.603 -21.683 6.660 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.958 -22.061 7.510 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.951 -20.857 8.955 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.425 -21.260 10.592 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.307 -22.478 9.592 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.396 -22.163 10.947 1.00 0.00 H new ATOM 506 N GLN A 34 -5.654 -20.266 2.841 1.00 0.00 N ATOM 507 CA GLN A 34 -7.066 -20.612 3.018 1.00 0.00 C ATOM 508 C GLN A 34 -7.809 -20.678 1.668 1.00 0.00 C ATOM 509 O GLN A 34 -8.997 -20.363 1.563 1.00 0.00 O ATOM 510 CB GLN A 34 -7.712 -19.610 3.991 1.00 0.00 C ATOM 511 CG GLN A 34 -9.103 -20.090 4.450 1.00 0.00 C ATOM 512 CD GLN A 34 -9.266 -20.163 5.967 1.00 0.00 C ATOM 513 OE1 GLN A 34 -8.508 -20.788 6.688 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.326 -19.584 6.493 1.00 0.00 N ATOM 0 H GLN A 34 -5.472 -19.788 1.958 1.00 0.00 H new ATOM 0 HA GLN A 34 -7.140 -21.611 3.448 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.067 -19.476 4.859 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.802 -18.637 3.507 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -9.860 -19.418 4.046 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -9.294 -21.076 4.027 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.967 -19.058 5.899 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -10.505 -19.661 7.494 1.00 0.00 H new ATOM 523 N ARG A 35 -7.113 -21.077 0.600 1.00 0.00 N ATOM 524 CA ARG A 35 -7.685 -21.228 -0.736 1.00 0.00 C ATOM 525 C ARG A 35 -7.063 -22.443 -1.407 1.00 0.00 C ATOM 526 O ARG A 35 -6.038 -22.934 -0.923 1.00 0.00 O ATOM 527 CB ARG A 35 -7.454 -19.924 -1.518 1.00 0.00 C ATOM 528 CG ARG A 35 -8.397 -19.797 -2.734 1.00 0.00 C ATOM 529 CD ARG A 35 -8.921 -18.364 -2.870 1.00 0.00 C ATOM 530 NE ARG A 35 -9.729 -18.194 -4.087 1.00 0.00 N ATOM 531 CZ ARG A 35 -10.633 -17.247 -4.322 1.00 0.00 C ATOM 532 NH1 ARG A 35 -10.942 -16.325 -3.437 1.00 0.00 N ATOM 533 NH2 ARG A 35 -11.257 -17.216 -5.468 1.00 0.00 N ATOM 0 H ARG A 35 -6.120 -21.307 0.643 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.761 -21.400 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.604 -19.073 -0.854 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.419 -19.885 -1.858 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.867 -20.083 -3.642 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -9.234 -20.486 -2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.522 -18.112 -1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.081 -17.670 -2.891 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.580 -18.876 -4.831 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.482 -16.317 -2.527 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.642 -15.618 -3.661 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.051 -17.917 -6.180 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.951 -16.491 -5.651 1.00 0.00 H new ATOM 547 N TYR A 36 -7.694 -22.936 -2.476 1.00 0.00 N ATOM 548 CA TYR A 36 -7.240 -24.065 -3.311 1.00 0.00 C ATOM 549 C TYR A 36 -6.809 -25.320 -2.502 1.00 0.00 C ATOM 550 O TYR A 36 -6.096 -26.205 -2.961 1.00 0.00 O ATOM 551 CB TYR A 36 -6.200 -23.541 -4.330 1.00 0.00 C ATOM 552 CG TYR A 36 -4.978 -22.846 -3.739 1.00 0.00 C ATOM 553 CD1 TYR A 36 -3.890 -23.608 -3.270 1.00 0.00 C ATOM 554 CD2 TYR A 36 -4.949 -21.441 -3.601 1.00 0.00 C ATOM 555 CE1 TYR A 36 -2.798 -22.980 -2.636 1.00 0.00 C ATOM 556 CE2 TYR A 36 -3.874 -20.808 -2.954 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.794 -21.578 -2.469 1.00 0.00 C ATOM 558 OH TYR A 36 -1.750 -20.968 -1.853 1.00 0.00 O ATOM 0 H TYR A 36 -8.577 -22.545 -2.803 1.00 0.00 H new ATOM 0 HA TYR A 36 -8.087 -24.456 -3.875 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.859 -24.381 -4.935 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -6.699 -22.845 -5.004 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.892 -24.681 -3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -5.760 -20.848 -3.996 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.967 -23.570 -2.279 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.874 -19.735 -2.828 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.053 -20.573 -1.009 1.00 0.00 H new HETATM 568 N NH2 A 37 -7.248 -25.456 -1.259 1.00 0.00 N TER 571 NH2 A 37