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+ -146:sc= -0.351 (180deg=-2.05!) 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 X(o=0,f=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.61) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 16:sc= 0.542 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -28.979 4.153 8.290 1.00 0.00 N ATOM 2 CA TYR A 1 -29.470 5.548 8.277 1.00 0.00 C ATOM 3 C TYR A 1 -28.943 6.332 7.074 1.00 0.00 C ATOM 4 O TYR A 1 -29.779 6.796 6.306 1.00 0.00 O ATOM 5 CB TYR A 1 -29.172 6.282 9.592 1.00 0.00 C ATOM 6 CG TYR A 1 -30.389 6.525 10.448 1.00 0.00 C ATOM 7 CD1 TYR A 1 -31.396 7.388 9.979 1.00 0.00 C ATOM 8 CD2 TYR A 1 -30.489 5.939 11.725 1.00 0.00 C ATOM 9 CE1 TYR A 1 -32.505 7.683 10.799 1.00 0.00 C ATOM 10 CE2 TYR A 1 -31.590 6.237 12.549 1.00 0.00 C ATOM 11 CZ TYR A 1 -32.596 7.122 12.088 1.00 0.00 C ATOM 12 OH TYR A 1 -33.644 7.474 12.882 1.00 0.00 O ATOM 0 H1 TYR A 1 -29.712 3.531 8.687 1.00 0.00 H new ATOM 0 H2 TYR A 1 -28.759 3.853 7.319 1.00 0.00 H new ATOM 0 H3 TYR A 1 -28.120 4.093 8.874 1.00 0.00 H new ATOM 0 HA TYR A 1 -30.554 5.489 8.179 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -28.448 5.702 10.164 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -28.704 7.240 9.364 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -31.320 7.824 8.994 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -29.722 5.262 12.071 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -33.284 8.339 10.439 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -31.668 5.792 13.530 1.00 0.00 H new ATOM 0 HH TYR A 1 -33.575 7.007 13.741 1.00 0.00 H new ATOM 24 N PRO A 2 -27.613 6.511 6.901 1.00 0.00 N ATOM 25 CA PRO A 2 -27.071 7.323 5.814 1.00 0.00 C ATOM 26 C PRO A 2 -27.220 6.613 4.463 1.00 0.00 C ATOM 27 O PRO A 2 -27.901 7.110 3.570 1.00 0.00 O ATOM 28 CB PRO A 2 -25.610 7.603 6.190 1.00 0.00 C ATOM 29 CG PRO A 2 -25.224 6.530 7.215 1.00 0.00 C ATOM 30 CD PRO A 2 -26.542 5.957 7.725 1.00 0.00 C ATOM 0 HA PRO A 2 -27.614 8.261 5.693 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -24.965 7.554 5.313 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -25.500 8.602 6.611 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -24.610 5.754 6.758 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -24.641 6.958 8.030 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -26.536 4.869 7.664 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.692 6.216 8.773 1.00 0.00 H new ATOM 38 N SER A 3 -26.581 5.452 4.328 1.00 0.00 N ATOM 39 CA SER A 3 -26.619 4.597 3.141 1.00 0.00 C ATOM 40 C SER A 3 -25.954 3.261 3.478 1.00 0.00 C ATOM 41 O SER A 3 -26.649 2.312 3.845 1.00 0.00 O ATOM 42 CB SER A 3 -25.956 5.321 1.953 1.00 0.00 C ATOM 43 OG SER A 3 -25.756 4.466 0.851 1.00 0.00 O ATOM 0 H SER A 3 -25.999 5.065 5.071 1.00 0.00 H new ATOM 0 HA SER A 3 -27.646 4.389 2.841 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.579 6.162 1.649 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.998 5.732 2.270 1.00 0.00 H new ATOM 0 HG SER A 3 -25.335 4.966 0.121 1.00 0.00 H new ATOM 49 N LYS A 4 -24.615 3.211 3.413 1.00 0.00 N ATOM 50 CA LYS A 4 -23.784 2.046 3.715 1.00 0.00 C ATOM 51 C LYS A 4 -22.353 2.491 4.101 1.00 0.00 C ATOM 52 O LYS A 4 -21.978 3.619 3.770 1.00 0.00 O ATOM 53 CB LYS A 4 -23.760 1.095 2.485 1.00 0.00 C ATOM 54 CG LYS A 4 -24.358 -0.292 2.786 1.00 0.00 C ATOM 55 CD LYS A 4 -25.863 -0.422 2.490 1.00 0.00 C ATOM 56 CE LYS A 4 -26.668 -0.720 3.758 1.00 0.00 C ATOM 57 NZ LYS A 4 -28.124 -0.680 3.480 1.00 0.00 N ATOM 0 H LYS A 4 -24.061 4.021 3.135 1.00 0.00 H new ATOM 0 HA LYS A 4 -24.206 1.509 4.565 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -24.315 1.554 1.667 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.731 0.975 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -23.821 -1.039 2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -24.187 -0.526 3.837 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -26.226 0.501 2.038 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -26.023 -1.218 1.762 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -26.394 -1.701 4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -26.421 0.008 4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -28.650 -0.885 4.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -28.385 0.265 3.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -28.359 -1.392 2.759 1.00 0.00 H new ATOM 71 N PRO A 5 -21.568 1.637 4.793 1.00 0.00 N ATOM 72 CA PRO A 5 -20.185 1.907 5.170 1.00 0.00 C ATOM 73 C PRO A 5 -19.239 1.711 3.983 1.00 0.00 C ATOM 74 O PRO A 5 -18.989 0.582 3.566 1.00 0.00 O ATOM 75 CB PRO A 5 -19.861 0.927 6.303 1.00 0.00 C ATOM 76 CG PRO A 5 -20.839 -0.231 6.118 1.00 0.00 C ATOM 77 CD PRO A 5 -21.956 0.307 5.232 1.00 0.00 C ATOM 0 HA PRO A 5 -20.056 2.941 5.490 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -18.828 0.584 6.244 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -19.986 1.397 7.279 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -20.349 -1.086 5.653 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -21.230 -0.570 7.077 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -22.114 -0.348 4.375 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -22.896 0.345 5.782 1.00 0.00 H new ATOM 85 N ASP A 6 -18.722 2.818 3.450 1.00 0.00 N ATOM 86 CA ASP A 6 -17.737 2.890 2.368 1.00 0.00 C ATOM 87 C ASP A 6 -17.399 4.368 2.110 1.00 0.00 C ATOM 88 O ASP A 6 -18.175 5.262 2.474 1.00 0.00 O ATOM 89 CB ASP A 6 -18.276 2.235 1.071 1.00 0.00 C ATOM 90 CG ASP A 6 -17.439 1.035 0.613 1.00 0.00 C ATOM 91 OD1 ASP A 6 -16.195 1.167 0.653 1.00 0.00 O ATOM 92 OD2 ASP A 6 -18.025 0.032 0.141 1.00 0.00 O ATOM 0 H ASP A 6 -18.995 3.744 3.781 1.00 0.00 H new ATOM 0 HA ASP A 6 -16.842 2.343 2.665 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -19.304 1.913 1.234 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -18.298 2.980 0.276 1.00 0.00 H new ATOM 97 N ASN A 7 -16.250 4.618 1.471 1.00 0.00 N ATOM 98 CA ASN A 7 -15.810 5.946 1.026 1.00 0.00 C ATOM 99 C ASN A 7 -14.514 5.806 0.215 1.00 0.00 C ATOM 100 O ASN A 7 -13.429 5.772 0.801 1.00 0.00 O ATOM 101 CB ASN A 7 -15.654 6.922 2.227 1.00 0.00 C ATOM 102 CG ASN A 7 -16.430 8.207 2.002 1.00 0.00 C ATOM 103 OD1 ASN A 7 -16.215 8.936 1.051 1.00 0.00 O ATOM 104 ND2 ASN A 7 -17.370 8.536 2.873 1.00 0.00 N ATOM 0 H ASN A 7 -15.582 3.882 1.243 1.00 0.00 H new ATOM 0 HA ASN A 7 -16.572 6.381 0.380 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -16.005 6.438 3.139 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -14.599 7.154 2.375 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -17.907 9.394 2.744 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -17.558 7.932 3.673 1.00 0.00 H new ATOM 111 N PRO A 8 -14.581 5.630 -1.124 1.00 0.00 N ATOM 112 CA PRO A 8 -13.387 5.587 -1.955 1.00 0.00 C ATOM 113 C PRO A 8 -12.736 6.972 -2.077 1.00 0.00 C ATOM 114 O PRO A 8 -13.297 7.982 -1.661 1.00 0.00 O ATOM 115 CB PRO A 8 -13.841 5.025 -3.309 1.00 0.00 C ATOM 116 CG PRO A 8 -15.345 5.301 -3.376 1.00 0.00 C ATOM 117 CD PRO A 8 -15.786 5.587 -1.937 1.00 0.00 C ATOM 0 HA PRO A 8 -12.614 4.955 -1.518 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -13.315 5.509 -4.132 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -13.633 3.957 -3.382 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -15.557 6.150 -4.025 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -15.881 4.445 -3.786 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -16.324 6.533 -1.879 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -16.465 4.812 -1.580 1.00 0.00 H new ATOM 125 N GLY A 9 -11.548 7.010 -2.687 1.00 0.00 N ATOM 126 CA GLY A 9 -10.825 8.245 -2.966 1.00 0.00 C ATOM 127 C GLY A 9 -11.009 8.659 -4.422 1.00 0.00 C ATOM 128 O GLY A 9 -12.132 8.888 -4.870 1.00 0.00 O ATOM 0 H GLY A 9 -11.059 6.172 -3.003 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.182 9.038 -2.309 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.765 8.108 -2.753 1.00 0.00 H new ATOM 132 N GLU A 10 -9.885 8.730 -5.144 1.00 0.00 N ATOM 133 CA GLU A 10 -9.770 9.082 -6.568 1.00 0.00 C ATOM 134 C GLU A 10 -8.304 9.018 -7.020 1.00 0.00 C ATOM 135 O GLU A 10 -8.014 8.382 -8.017 1.00 0.00 O ATOM 136 CB GLU A 10 -10.442 10.456 -6.826 1.00 0.00 C ATOM 137 CG GLU A 10 -10.124 11.133 -8.172 1.00 0.00 C ATOM 138 CD GLU A 10 -9.022 12.203 -8.144 1.00 0.00 C ATOM 139 OE1 GLU A 10 -8.686 12.692 -7.038 1.00 0.00 O ATOM 140 OE2 GLU A 10 -8.585 12.571 -9.260 1.00 0.00 O ATOM 0 H GLU A 10 -8.976 8.532 -4.727 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.304 8.354 -7.179 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.522 10.326 -6.756 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.150 11.135 -6.025 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.835 10.361 -8.885 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.038 11.591 -8.551 1.00 0.00 H new ATOM 147 N ASP A 11 -7.400 9.630 -6.248 1.00 0.00 N ATOM 148 CA ASP A 11 -5.956 9.703 -6.500 1.00 0.00 C ATOM 149 C ASP A 11 -5.245 10.273 -5.255 1.00 0.00 C ATOM 150 O ASP A 11 -5.373 11.453 -4.942 1.00 0.00 O ATOM 151 CB ASP A 11 -5.657 10.564 -7.752 1.00 0.00 C ATOM 152 CG ASP A 11 -5.272 9.719 -8.978 1.00 0.00 C ATOM 153 OD1 ASP A 11 -4.213 9.067 -8.877 1.00 0.00 O ATOM 154 OD2 ASP A 11 -5.977 9.712 -10.017 1.00 0.00 O ATOM 0 H ASP A 11 -7.668 10.111 -5.389 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.578 8.699 -6.695 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.534 11.165 -7.992 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -4.847 11.258 -7.526 1.00 0.00 H new ATOM 159 N ALA A 12 -4.517 9.429 -4.510 1.00 0.00 N ATOM 160 CA ALA A 12 -3.688 9.845 -3.373 1.00 0.00 C ATOM 161 C ALA A 12 -2.648 8.761 -3.011 1.00 0.00 C ATOM 162 O ALA A 12 -2.835 8.006 -2.055 1.00 0.00 O ATOM 163 CB ALA A 12 -4.586 10.257 -2.176 1.00 0.00 C ATOM 0 H ALA A 12 -4.488 8.424 -4.684 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.112 10.726 -3.655 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.959 10.563 -1.339 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.228 11.087 -2.471 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.203 9.410 -1.876 1.00 0.00 H new ATOM 169 N PRO A 13 -1.544 8.609 -3.784 1.00 0.00 N ATOM 170 CA PRO A 13 -0.525 7.590 -3.541 1.00 0.00 C ATOM 171 C PRO A 13 0.402 7.907 -2.342 1.00 0.00 C ATOM 172 O PRO A 13 1.620 7.799 -2.437 1.00 0.00 O ATOM 173 CB PRO A 13 0.194 7.420 -4.886 1.00 0.00 C ATOM 174 CG PRO A 13 -0.026 8.732 -5.638 1.00 0.00 C ATOM 175 CD PRO A 13 -1.250 9.378 -4.986 1.00 0.00 C ATOM 0 HA PRO A 13 -0.966 6.646 -3.221 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.256 7.225 -4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.212 6.576 -5.443 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.847 9.380 -5.561 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.196 8.552 -6.699 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -1.051 10.421 -4.738 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.100 9.369 -5.668 1.00 0.00 H new ATOM 183 N ALA A 14 -0.174 8.307 -1.205 1.00 0.00 N ATOM 184 CA ALA A 14 0.522 8.727 0.004 1.00 0.00 C ATOM 185 C ALA A 14 -0.507 8.978 1.111 1.00 0.00 C ATOM 186 O ALA A 14 -1.384 9.812 0.913 1.00 0.00 O ATOM 187 CB ALA A 14 1.288 10.030 -0.275 1.00 0.00 C ATOM 0 H ALA A 14 -1.188 8.347 -1.103 1.00 0.00 H new ATOM 0 HA ALA A 14 1.221 7.950 0.314 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.810 10.346 0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.012 9.863 -1.072 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.586 10.807 -0.579 1.00 0.00 H new ATOM 193 N GLU A 15 -0.362 8.274 2.249 1.00 0.00 N ATOM 194 CA GLU A 15 -1.282 8.253 3.380 1.00 0.00 C ATOM 195 C GLU A 15 -2.602 7.588 2.982 1.00 0.00 C ATOM 196 O GLU A 15 -3.038 7.673 1.837 1.00 0.00 O ATOM 197 CB GLU A 15 -1.423 9.667 3.963 1.00 0.00 C ATOM 198 CG GLU A 15 -2.171 9.717 5.297 1.00 0.00 C ATOM 199 CD GLU A 15 -1.892 11.047 6.024 1.00 0.00 C ATOM 200 OE1 GLU A 15 -0.891 11.101 6.787 1.00 0.00 O ATOM 201 OE2 GLU A 15 -2.662 11.995 5.779 1.00 0.00 O ATOM 0 H GLU A 15 0.448 7.674 2.403 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.885 7.637 4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.429 10.094 4.099 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.944 10.296 3.242 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.242 9.608 5.124 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.863 8.881 5.925 1.00 0.00 H new ATOM 208 N ASP A 16 -3.188 6.836 3.915 1.00 0.00 N ATOM 209 CA ASP A 16 -4.460 6.101 3.772 1.00 0.00 C ATOM 210 C ASP A 16 -4.284 4.848 2.898 1.00 0.00 C ATOM 211 O ASP A 16 -4.648 3.740 3.291 1.00 0.00 O ATOM 212 CB ASP A 16 -5.541 7.040 3.199 1.00 0.00 C ATOM 213 CG ASP A 16 -6.966 6.627 3.550 1.00 0.00 C ATOM 214 OD1 ASP A 16 -7.219 6.486 4.766 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.777 6.515 2.606 1.00 0.00 O ATOM 0 H ASP A 16 -2.773 6.713 4.839 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.781 5.760 4.756 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.364 8.050 3.569 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.440 7.075 2.114 1.00 0.00 H new ATOM 220 N LEU A 17 -3.624 5.004 1.742 1.00 0.00 N ATOM 221 CA LEU A 17 -3.268 3.931 0.832 1.00 0.00 C ATOM 222 C LEU A 17 -2.461 2.854 1.533 1.00 0.00 C ATOM 223 O LEU A 17 -2.720 1.685 1.280 1.00 0.00 O ATOM 224 CB LEU A 17 -2.479 4.483 -0.362 1.00 0.00 C ATOM 225 CG LEU A 17 -2.092 3.368 -1.363 1.00 0.00 C ATOM 226 CD1 LEU A 17 -3.324 2.664 -1.946 1.00 0.00 C ATOM 227 CD2 LEU A 17 -1.238 3.930 -2.491 1.00 0.00 C ATOM 0 H LEU A 17 -3.317 5.919 1.412 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.194 3.481 0.473 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.075 5.239 -0.873 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.577 4.978 -0.003 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.515 2.629 -0.807 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.005 1.889 -2.643 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.900 2.211 -1.139 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.944 3.391 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.977 3.130 -3.183 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.797 4.701 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.327 4.363 -2.077 1.00 0.00 H new ATOM 239 N ALA A 18 -1.510 3.213 2.403 1.00 0.00 N ATOM 240 CA ALA A 18 -0.784 2.227 3.196 1.00 0.00 C ATOM 241 C ALA A 18 -1.764 1.311 3.935 1.00 0.00 C ATOM 242 O ALA A 18 -1.562 0.105 3.917 1.00 0.00 O ATOM 243 CB ALA A 18 0.164 2.920 4.178 1.00 0.00 C ATOM 0 H ALA A 18 -1.229 4.179 2.572 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.184 1.613 2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.697 2.169 4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.881 3.526 3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.410 3.559 4.849 1.00 0.00 H new ATOM 249 N GLN A 19 -2.847 1.847 4.500 1.00 0.00 N ATOM 250 CA GLN A 19 -3.887 1.067 5.160 1.00 0.00 C ATOM 251 C GLN A 19 -4.664 0.207 4.166 1.00 0.00 C ATOM 252 O GLN A 19 -4.859 -0.968 4.435 1.00 0.00 O ATOM 253 CB GLN A 19 -4.866 1.980 5.915 1.00 0.00 C ATOM 254 CG GLN A 19 -5.355 1.298 7.205 1.00 0.00 C ATOM 255 CD GLN A 19 -6.825 1.553 7.532 1.00 0.00 C ATOM 256 OE1 GLN A 19 -7.452 2.528 7.139 1.00 0.00 O ATOM 257 NE2 GLN A 19 -7.445 0.653 8.267 1.00 0.00 N ATOM 0 H GLN A 19 -3.026 2.851 4.510 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.385 0.410 5.871 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.378 2.924 6.158 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.717 2.217 5.277 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.196 0.223 7.117 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.744 1.644 8.039 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.940 -0.166 8.604 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.431 0.775 8.499 1.00 0.00 H new ATOM 266 N TYR A 20 -5.074 0.762 3.017 1.00 0.00 N ATOM 267 CA TYR A 20 -5.789 0.039 1.959 1.00 0.00 C ATOM 268 C TYR A 20 -4.948 -1.104 1.398 1.00 0.00 C ATOM 269 O TYR A 20 -5.323 -2.273 1.483 1.00 0.00 O ATOM 270 CB TYR A 20 -6.171 1.031 0.854 1.00 0.00 C ATOM 271 CG TYR A 20 -6.905 0.439 -0.338 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.069 -0.334 -0.156 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.415 0.654 -1.642 1.00 0.00 C ATOM 274 CE1 TYR A 20 -8.735 -0.880 -1.270 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.076 0.116 -2.763 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.246 -0.651 -2.576 1.00 0.00 C ATOM 277 OH TYR A 20 -8.900 -1.181 -3.641 1.00 0.00 O ATOM 0 H TYR A 20 -4.914 1.744 2.794 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.691 -0.407 2.379 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.795 1.811 1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.262 1.514 0.495 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.451 -0.508 0.839 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.519 1.240 -1.784 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -9.624 -1.477 -1.126 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.691 0.289 -3.757 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.437 -0.930 -4.467 1.00 0.00 H new ATOM 287 N ALA A 21 -3.772 -0.770 0.864 1.00 0.00 N ATOM 288 CA ALA A 21 -2.792 -1.711 0.337 1.00 0.00 C ATOM 289 C ALA A 21 -2.407 -2.752 1.395 1.00 0.00 C ATOM 290 O ALA A 21 -2.249 -3.910 1.037 1.00 0.00 O ATOM 291 CB ALA A 21 -1.570 -0.931 -0.168 1.00 0.00 C ATOM 0 H ALA A 21 -3.468 0.201 0.785 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.225 -2.260 -0.499 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.832 -1.628 -0.564 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.878 -0.242 -0.955 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.132 -0.368 0.656 1.00 0.00 H new ATOM 297 N ALA A 22 -2.324 -2.367 2.680 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.271 3.798 1.00 0.00 C ATOM 299 C ALA A 22 -3.229 -4.175 4.116 1.00 0.00 C ATOM 300 O ALA A 22 -3.013 -5.368 4.256 1.00 0.00 O ATOM 301 CB ALA A 22 -1.664 -2.514 5.076 1.00 0.00 C ATOM 0 H ALA A 22 -2.453 -1.398 2.972 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.199 -3.878 3.471 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.466 -3.227 5.876 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.771 -1.917 4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.485 -1.859 5.369 1.00 0.00 H new ATOM 307 N ASP A 23 -4.454 -3.652 4.215 1.00 0.00 N ATOM 308 CA ASP A 23 -5.674 -4.442 4.387 1.00 0.00 C ATOM 309 C ASP A 23 -5.763 -5.477 3.278 1.00 0.00 C ATOM 310 O ASP A 23 -5.978 -6.652 3.568 1.00 0.00 O ATOM 311 CB ASP A 23 -6.944 -3.560 4.374 1.00 0.00 C ATOM 312 CG ASP A 23 -7.610 -3.346 5.744 1.00 0.00 C ATOM 313 OD1 ASP A 23 -7.182 -3.967 6.744 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.596 -2.582 5.774 1.00 0.00 O ATOM 0 H ASP A 23 -4.628 -2.648 4.177 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.621 -4.930 5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.686 -2.586 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.673 -4.011 3.701 1.00 0.00 H new ATOM 319 N LEU A 24 -5.534 -5.057 2.026 1.00 0.00 N ATOM 320 CA LEU A 24 -5.548 -5.973 0.892 1.00 0.00 C ATOM 321 C LEU A 24 -4.400 -6.990 0.990 1.00 0.00 C ATOM 322 O LEU A 24 -4.643 -8.177 0.800 1.00 0.00 O ATOM 323 CB LEU A 24 -5.552 -5.210 -0.445 1.00 0.00 C ATOM 324 CG LEU A 24 -6.786 -4.317 -0.707 1.00 0.00 C ATOM 325 CD1 LEU A 24 -7.028 -4.180 -2.215 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.087 -4.800 -0.051 1.00 0.00 C ATOM 0 H LEU A 24 -5.337 -4.087 1.780 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.477 -6.542 0.925 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.660 -4.585 -0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.473 -5.935 -1.255 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.539 -3.360 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.900 -3.549 -2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.154 -3.728 -2.684 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.202 -5.166 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.895 -4.109 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.336 -5.793 -0.424 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.956 -4.841 1.030 1.00 0.00 H new ATOM 338 N ARG A 25 -3.189 -6.560 1.370 1.00 0.00 N ATOM 339 CA ARG A 25 -2.045 -7.447 1.640 1.00 0.00 C ATOM 340 C ARG A 25 -2.339 -8.455 2.749 1.00 0.00 C ATOM 341 O ARG A 25 -2.004 -9.621 2.595 1.00 0.00 O ATOM 342 CB ARG A 25 -0.795 -6.613 1.982 1.00 0.00 C ATOM 343 CG ARG A 25 0.252 -6.580 0.854 1.00 0.00 C ATOM 344 CD ARG A 25 1.448 -7.498 1.159 1.00 0.00 C ATOM 345 NE ARG A 25 1.500 -8.679 0.281 1.00 0.00 N ATOM 346 CZ ARG A 25 2.151 -9.809 0.540 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.849 -9.968 1.640 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.113 -10.809 -0.307 1.00 0.00 N ATOM 0 H ARG A 25 -2.972 -5.572 1.501 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.857 -8.021 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.101 -5.592 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.334 -7.018 2.883 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.213 -6.888 -0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.604 -5.558 0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.372 -6.930 1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.393 -7.825 2.197 1.00 0.00 H new ATOM 0 HE ARG A 25 0.993 -8.626 -0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.902 -9.213 2.324 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.338 -10.847 1.811 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.581 -10.724 -1.173 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.616 -11.672 -0.100 1.00 0.00 H new ATOM 362 N HIS A 26 -2.958 -8.018 3.851 1.00 0.00 N ATOM 363 CA HIS A 26 -3.301 -8.832 5.010 1.00 0.00 C ATOM 364 C HIS A 26 -4.362 -9.859 4.629 1.00 0.00 C ATOM 365 O HIS A 26 -4.145 -11.056 4.817 1.00 0.00 O ATOM 366 CB HIS A 26 -3.774 -7.943 6.167 1.00 0.00 C ATOM 367 CG HIS A 26 -3.802 -8.683 7.479 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.711 -8.923 8.280 1.00 0.00 N ATOM 369 CD2 HIS A 26 -4.894 -9.244 8.087 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.133 -9.628 9.343 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.457 -9.836 9.278 1.00 0.00 N ATOM 0 H HIS A 26 -3.244 -7.045 3.959 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.414 -9.368 5.346 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.114 -7.080 6.253 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.771 -7.561 5.946 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -5.908 -9.232 7.715 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.494 -9.979 10.140 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.032 -10.328 9.962 1.00 0.00 H new ATOM 378 N TYR A 27 -5.468 -9.395 4.029 1.00 0.00 N ATOM 379 CA TYR A 27 -6.494 -10.255 3.451 1.00 0.00 C ATOM 380 C TYR A 27 -5.878 -11.291 2.532 1.00 0.00 C ATOM 381 O TYR A 27 -6.091 -12.470 2.768 1.00 0.00 O ATOM 382 CB TYR A 27 -7.558 -9.450 2.685 1.00 0.00 C ATOM 383 CG TYR A 27 -8.917 -9.473 3.334 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.634 -10.685 3.399 1.00 0.00 C ATOM 385 CD2 TYR A 27 -9.470 -8.292 3.849 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.922 -10.707 3.969 1.00 0.00 C ATOM 387 CE2 TYR A 27 -10.755 -8.308 4.434 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.478 -9.522 4.496 1.00 0.00 C ATOM 389 OH TYR A 27 -12.693 -9.569 5.095 1.00 0.00 O ATOM 0 H TYR A 27 -5.671 -8.400 3.934 1.00 0.00 H new ATOM 0 HA TYR A 27 -6.986 -10.760 4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.225 -8.416 2.596 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.642 -9.846 1.673 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.197 -11.594 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -8.912 -7.369 3.798 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.483 -11.629 4.003 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.183 -7.399 4.831 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.939 -8.673 5.407 1.00 0.00 H new ATOM 399 N ILE A 28 -5.119 -10.884 1.504 1.00 0.00 N ATOM 400 CA ILE A 28 -4.505 -11.826 0.565 1.00 0.00 C ATOM 401 C ILE A 28 -3.691 -12.866 1.318 1.00 0.00 C ATOM 402 O ILE A 28 -3.907 -14.049 1.088 1.00 0.00 O ATOM 403 CB ILE A 28 -3.722 -11.097 -0.554 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.201 -11.558 -1.942 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.189 -11.186 -0.455 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.799 -10.575 -3.054 1.00 0.00 C ATOM 0 H ILE A 28 -4.917 -9.904 1.304 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.292 -12.370 0.042 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.950 -10.041 -0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.783 -12.541 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.285 -11.668 -1.932 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.739 -10.643 -1.286 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.859 -10.747 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.882 -12.231 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -4.160 -10.944 -4.014 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -4.239 -9.598 -2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.713 -10.485 -3.085 1.00 0.00 H new ATOM 417 N ASN A 29 -2.839 -12.441 2.261 1.00 0.00 N ATOM 418 CA ASN A 29 -2.020 -13.326 3.095 1.00 0.00 C ATOM 419 C ASN A 29 -2.861 -14.370 3.852 1.00 0.00 C ATOM 420 O ASN A 29 -2.423 -15.509 4.043 1.00 0.00 O ATOM 421 CB ASN A 29 -1.197 -12.478 4.090 1.00 0.00 C ATOM 422 CG ASN A 29 0.300 -12.695 3.916 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.978 -12.016 3.160 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.846 -13.644 4.643 1.00 0.00 N ATOM 0 H ASN A 29 -2.698 -11.452 2.468 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.353 -13.879 2.434 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.430 -11.423 3.948 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.485 -12.733 5.110 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.848 -13.822 4.580 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.267 -14.203 5.270 1.00 0.00 H new ATOM 431 N LEU A 30 -4.068 -13.983 4.276 1.00 0.00 N ATOM 432 CA LEU A 30 -5.031 -14.858 4.928 1.00 0.00 C ATOM 433 C LEU A 30 -5.729 -15.760 3.910 1.00 0.00 C ATOM 434 O LEU A 30 -5.672 -16.967 4.080 1.00 0.00 O ATOM 435 CB LEU A 30 -6.045 -14.023 5.724 1.00 0.00 C ATOM 436 CG LEU A 30 -5.405 -13.326 6.933 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.374 -12.264 7.431 1.00 0.00 C ATOM 438 CD2 LEU A 30 -5.042 -14.331 8.039 1.00 0.00 C ATOM 0 H LEU A 30 -4.405 -13.026 4.170 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.499 -15.507 5.624 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.489 -13.274 5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.855 -14.668 6.066 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.467 -12.856 6.636 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.943 -11.753 8.292 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.562 -11.542 6.637 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.313 -12.736 7.722 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.591 -13.801 8.878 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.943 -14.844 8.375 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.333 -15.062 7.649 1.00 0.00 H new ATOM 450 N ILE A 31 -6.334 -15.190 2.857 1.00 0.00 N ATOM 451 CA ILE A 31 -6.983 -15.902 1.743 1.00 0.00 C ATOM 452 C ILE A 31 -6.024 -16.977 1.194 1.00 0.00 C ATOM 453 O ILE A 31 -6.427 -18.110 0.972 1.00 0.00 O ATOM 454 CB ILE A 31 -7.475 -14.919 0.648 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.467 -13.849 1.194 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.182 -15.647 -0.518 1.00 0.00 C ATOM 457 CD1 ILE A 31 -8.421 -12.555 0.376 1.00 0.00 C ATOM 0 H ILE A 31 -6.387 -14.177 2.753 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.878 -16.406 2.109 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.567 -14.431 0.295 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -9.480 -14.252 1.179 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.227 -13.629 2.234 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.508 -14.917 -1.259 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.489 -16.350 -0.982 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -9.048 -16.189 -0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -9.128 -11.837 0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -7.415 -12.137 0.413 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.687 -12.769 -0.659 1.00 0.00 H new ATOM 468 N THR A 32 -4.733 -16.674 1.063 1.00 0.00 N ATOM 469 CA THR A 32 -3.708 -17.643 0.643 1.00 0.00 C ATOM 470 C THR A 32 -3.542 -18.797 1.638 1.00 0.00 C ATOM 471 O THR A 32 -3.385 -19.943 1.221 1.00 0.00 O ATOM 472 CB THR A 32 -2.368 -16.941 0.370 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.904 -16.128 1.418 1.00 0.00 O ATOM 474 CG2 THR A 32 -2.459 -16.049 -0.877 1.00 0.00 C ATOM 0 H THR A 32 -4.361 -15.742 1.246 1.00 0.00 H new ATOM 0 HA THR A 32 -4.057 -18.089 -0.288 1.00 0.00 H new ATOM 0 HB THR A 32 -1.665 -17.764 0.239 1.00 0.00 H new ATOM 0 HG1 THR A 32 -2.394 -16.341 2.239 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.498 -15.564 -1.048 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.717 -16.659 -1.743 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.227 -15.290 -0.726 1.00 0.00 H new ATOM 482 N ARG A 33 -3.673 -18.523 2.945 1.00 0.00 N ATOM 483 CA ARG A 33 -3.671 -19.508 4.039 1.00 0.00 C ATOM 484 C ARG A 33 -5.014 -20.242 4.235 1.00 0.00 C ATOM 485 O ARG A 33 -5.200 -20.950 5.224 1.00 0.00 O ATOM 486 CB ARG A 33 -3.231 -18.811 5.342 1.00 0.00 C ATOM 487 CG ARG A 33 -2.504 -19.794 6.275 1.00 0.00 C ATOM 488 CD ARG A 33 -2.558 -19.307 7.723 1.00 0.00 C ATOM 489 NE ARG A 33 -1.561 -20.012 8.541 1.00 0.00 N ATOM 490 CZ ARG A 33 -1.564 -20.154 9.857 1.00 0.00 C ATOM 491 NH1 ARG A 33 -2.544 -19.683 10.598 1.00 0.00 N ATOM 492 NH2 ARG A 33 -0.568 -20.766 10.451 1.00 0.00 N ATOM 0 H ARG A 33 -3.788 -17.568 3.284 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.962 -20.288 3.762 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -2.574 -17.974 5.107 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.103 -18.399 5.850 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.963 -20.780 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.466 -19.901 5.961 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.373 -18.233 7.759 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.555 -19.472 8.132 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.782 -20.438 8.040 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -3.325 -19.195 10.160 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.522 -19.806 11.610 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.208 -21.132 9.899 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.569 -20.876 11.465 1.00 0.00 H new ATOM 506 N GLN A 34 -5.955 -20.078 3.304 1.00 0.00 N ATOM 507 CA GLN A 34 -7.266 -20.743 3.305 1.00 0.00 C ATOM 508 C GLN A 34 -7.728 -21.134 1.889 1.00 0.00 C ATOM 509 O GLN A 34 -8.928 -21.206 1.617 1.00 0.00 O ATOM 510 CB GLN A 34 -8.307 -19.876 4.046 1.00 0.00 C ATOM 511 CG GLN A 34 -8.541 -18.530 3.352 1.00 0.00 C ATOM 512 CD GLN A 34 -9.943 -17.961 3.478 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.236 -17.120 4.326 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.814 -18.348 2.561 1.00 0.00 N ATOM 0 H GLN A 34 -5.825 -19.461 2.503 1.00 0.00 H new ATOM 0 HA GLN A 34 -7.164 -21.682 3.849 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -9.250 -20.419 4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.970 -19.702 5.068 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -7.836 -17.805 3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.308 -18.642 2.293 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.548 -19.047 1.868 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.752 -17.947 2.547 1.00 0.00 H new ATOM 523 N ARG A 35 -6.775 -21.364 0.963 1.00 0.00 N ATOM 524 CA ARG A 35 -7.052 -21.731 -0.432 1.00 0.00 C ATOM 525 C ARG A 35 -6.273 -22.991 -0.836 1.00 0.00 C ATOM 526 O ARG A 35 -6.146 -23.916 -0.039 1.00 0.00 O ATOM 527 CB ARG A 35 -6.841 -20.493 -1.334 1.00 0.00 C ATOM 528 CG ARG A 35 -7.868 -20.478 -2.472 1.00 0.00 C ATOM 529 CD ARG A 35 -7.582 -19.351 -3.462 1.00 0.00 C ATOM 530 NE ARG A 35 -8.481 -19.441 -4.626 1.00 0.00 N ATOM 531 CZ ARG A 35 -8.602 -18.546 -5.598 1.00 0.00 C ATOM 532 NH1 ARG A 35 -7.920 -17.426 -5.581 1.00 0.00 N ATOM 533 NH2 ARG A 35 -9.418 -18.756 -6.604 1.00 0.00 N ATOM 0 H ARG A 35 -5.779 -21.298 1.171 1.00 0.00 H new ATOM 0 HA ARG A 35 -8.095 -22.019 -0.561 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.933 -19.583 -0.741 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.832 -20.504 -1.747 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.851 -21.435 -2.993 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.870 -20.357 -2.059 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.711 -18.387 -2.970 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.545 -19.405 -3.792 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.068 -20.273 -4.691 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.281 -17.229 -4.810 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.028 -16.752 -6.339 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.967 -19.614 -6.644 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.503 -18.061 -7.346 1.00 0.00 H new ATOM 547 N TYR A 36 -5.782 -23.022 -2.078 1.00 0.00 N ATOM 548 CA TYR A 36 -4.875 -24.014 -2.659 1.00 0.00 C ATOM 549 C TYR A 36 -3.708 -24.424 -1.733 1.00 0.00 C ATOM 550 O TYR A 36 -3.242 -25.552 -1.779 1.00 0.00 O ATOM 551 CB TYR A 36 -4.333 -23.438 -3.985 1.00 0.00 C ATOM 552 CG TYR A 36 -3.357 -22.277 -3.806 1.00 0.00 C ATOM 553 CD1 TYR A 36 -1.990 -22.551 -3.609 1.00 0.00 C ATOM 554 CD2 TYR A 36 -3.807 -20.944 -3.768 1.00 0.00 C ATOM 555 CE1 TYR A 36 -1.086 -21.509 -3.340 1.00 0.00 C ATOM 556 CE2 TYR A 36 -2.911 -19.890 -3.483 1.00 0.00 C ATOM 557 CZ TYR A 36 -1.543 -20.180 -3.262 1.00 0.00 C ATOM 558 OH TYR A 36 -0.655 -19.201 -2.934 1.00 0.00 O ATOM 0 H TYR A 36 -6.027 -22.299 -2.754 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.443 -24.930 -2.819 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -3.836 -24.235 -4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.173 -23.103 -4.594 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.634 -23.569 -3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.847 -20.725 -3.959 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.039 -21.728 -3.193 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -3.266 -18.871 -3.434 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.113 -18.335 -2.920 1.00 0.00 H new HETATM 568 N NH2 A 37 -3.206 -23.530 -0.893 1.00 0.00 N TER 571 NH2 A 37