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 Set 1.1: A 32 THR OG1 : rot 171:sc= 1.05 USER MOD Set 1.2: A 36 TYR OH : rot -96:sc= 1.17 USER MOD Single : A 1 TYR N :NH3+ 142:sc= 0.196 (180deg=-0.485) 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=-0.096) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.367 X(o=-0.37,f=-0.68) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 22.232 12.513 -14.152 1.00 0.00 N ATOM 2 CA TYR A 1 22.077 11.491 -15.201 1.00 0.00 C ATOM 3 C TYR A 1 22.385 10.095 -14.639 1.00 0.00 C ATOM 4 O TYR A 1 23.490 9.598 -14.838 1.00 0.00 O ATOM 5 CB TYR A 1 22.952 11.835 -16.415 1.00 0.00 C ATOM 6 CG TYR A 1 22.560 13.137 -17.086 1.00 0.00 C ATOM 7 CD1 TYR A 1 21.457 13.158 -17.959 1.00 0.00 C ATOM 8 CD2 TYR A 1 23.290 14.322 -16.840 1.00 0.00 C ATOM 9 CE1 TYR A 1 21.079 14.349 -18.603 1.00 0.00 C ATOM 10 CE2 TYR A 1 22.913 15.521 -17.476 1.00 0.00 C ATOM 11 CZ TYR A 1 21.815 15.535 -18.367 1.00 0.00 C ATOM 12 OH TYR A 1 21.470 16.690 -18.994 1.00 0.00 O ATOM 0 H1 TYR A 1 22.653 13.371 -14.562 1.00 0.00 H new ATOM 0 H2 TYR A 1 21.300 12.743 -13.751 1.00 0.00 H new ATOM 0 H3 TYR A 1 22.852 12.148 -13.401 1.00 0.00 H new ATOM 0 HA TYR A 1 21.041 11.480 -15.541 1.00 0.00 H new ATOM 0 HB2 TYR A 1 23.993 11.896 -16.098 1.00 0.00 H new ATOM 0 HB3 TYR A 1 22.887 11.026 -17.142 1.00 0.00 H new ATOM 0 HD1 TYR A 1 20.896 12.252 -18.136 1.00 0.00 H new ATOM 0 HD2 TYR A 1 24.134 14.308 -16.167 1.00 0.00 H new ATOM 0 HE1 TYR A 1 20.232 14.359 -19.274 1.00 0.00 H new ATOM 0 HE2 TYR A 1 23.463 16.430 -17.283 1.00 0.00 H new ATOM 0 HH TYR A 1 22.079 17.407 -18.718 1.00 0.00 H new ATOM 24 N PRO A 2 21.444 9.484 -13.892 1.00 0.00 N ATOM 25 CA PRO A 2 21.642 8.159 -13.304 1.00 0.00 C ATOM 26 C PRO A 2 21.578 7.054 -14.359 1.00 0.00 C ATOM 27 O PRO A 2 22.550 6.334 -14.569 1.00 0.00 O ATOM 28 CB PRO A 2 20.569 8.018 -12.217 1.00 0.00 C ATOM 29 CG PRO A 2 19.475 9.027 -12.580 1.00 0.00 C ATOM 30 CD PRO A 2 20.126 10.014 -13.556 1.00 0.00 C ATOM 0 HA PRO A 2 22.636 8.056 -12.869 1.00 0.00 H new ATOM 0 HB2 PRO A 2 20.172 7.003 -12.188 1.00 0.00 H new ATOM 0 HB3 PRO A 2 20.982 8.227 -11.230 1.00 0.00 H new ATOM 0 HG2 PRO A 2 18.620 8.529 -13.039 1.00 0.00 H new ATOM 0 HG3 PRO A 2 19.106 9.541 -11.692 1.00 0.00 H new ATOM 0 HD2 PRO A 2 19.517 10.127 -14.453 1.00 0.00 H new ATOM 0 HD3 PRO A 2 20.213 11.002 -13.103 1.00 0.00 H new ATOM 38 N SER A 3 20.421 6.911 -15.019 1.00 0.00 N ATOM 39 CA SER A 3 20.179 5.956 -16.113 1.00 0.00 C ATOM 40 C SER A 3 18.861 6.264 -16.824 1.00 0.00 C ATOM 41 O SER A 3 18.840 6.466 -18.041 1.00 0.00 O ATOM 42 CB SER A 3 20.140 4.521 -15.566 1.00 0.00 C ATOM 43 OG SER A 3 20.037 3.590 -16.627 1.00 0.00 O ATOM 0 H SER A 3 19.600 7.475 -14.800 1.00 0.00 H new ATOM 0 HA SER A 3 20.995 6.051 -16.829 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.041 4.322 -14.986 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.293 4.406 -14.890 1.00 0.00 H new ATOM 0 HG SER A 3 20.015 2.680 -16.263 1.00 0.00 H new ATOM 49 N LYS A 4 17.773 6.351 -16.038 1.00 0.00 N ATOM 50 CA LYS A 4 16.396 6.614 -16.469 1.00 0.00 C ATOM 51 C LYS A 4 15.806 7.799 -15.673 1.00 0.00 C ATOM 52 O LYS A 4 14.973 7.600 -14.790 1.00 0.00 O ATOM 53 CB LYS A 4 15.582 5.309 -16.319 1.00 0.00 C ATOM 54 CG LYS A 4 16.009 4.221 -17.325 1.00 0.00 C ATOM 55 CD LYS A 4 15.792 2.806 -16.762 1.00 0.00 C ATOM 56 CE LYS A 4 15.594 1.773 -17.880 1.00 0.00 C ATOM 57 NZ LYS A 4 16.873 1.363 -18.514 1.00 0.00 N ATOM 0 H LYS A 4 17.840 6.232 -15.027 1.00 0.00 H new ATOM 0 HA LYS A 4 16.361 6.911 -17.517 1.00 0.00 H new ATOM 0 HB2 LYS A 4 15.700 4.927 -15.305 1.00 0.00 H new ATOM 0 HB3 LYS A 4 14.523 5.529 -16.456 1.00 0.00 H new ATOM 0 HG2 LYS A 4 15.441 4.336 -18.248 1.00 0.00 H new ATOM 0 HG3 LYS A 4 17.061 4.354 -17.579 1.00 0.00 H new ATOM 0 HD2 LYS A 4 16.649 2.522 -16.152 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.921 2.805 -16.107 1.00 0.00 H new ATOM 0 HE2 LYS A 4 15.097 0.893 -17.472 1.00 0.00 H new ATOM 0 HE3 LYS A 4 14.933 2.189 -18.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 16.682 0.665 -19.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 17.338 2.196 -18.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 17.496 0.940 -17.797 1.00 0.00 H new ATOM 71 N PRO A 5 16.279 9.043 -15.927 1.00 0.00 N ATOM 72 CA PRO A 5 15.802 10.254 -15.258 1.00 0.00 C ATOM 73 C PRO A 5 14.410 10.659 -15.768 1.00 0.00 C ATOM 74 O PRO A 5 14.270 11.581 -16.564 1.00 0.00 O ATOM 75 CB PRO A 5 16.876 11.316 -15.514 1.00 0.00 C ATOM 76 CG PRO A 5 17.578 10.870 -16.798 1.00 0.00 C ATOM 77 CD PRO A 5 17.292 9.374 -16.920 1.00 0.00 C ATOM 0 HA PRO A 5 15.666 10.109 -14.186 1.00 0.00 H new ATOM 0 HB2 PRO A 5 16.433 12.305 -15.630 1.00 0.00 H new ATOM 0 HB3 PRO A 5 17.577 11.376 -14.682 1.00 0.00 H new ATOM 0 HG2 PRO A 5 17.198 11.414 -17.663 1.00 0.00 H new ATOM 0 HG3 PRO A 5 18.650 11.062 -16.747 1.00 0.00 H new ATOM 0 HD2 PRO A 5 16.941 9.131 -17.923 1.00 0.00 H new ATOM 0 HD3 PRO A 5 18.200 8.794 -16.751 1.00 0.00 H new ATOM 85 N ASP A 6 13.376 9.931 -15.319 1.00 0.00 N ATOM 86 CA ASP A 6 11.973 10.178 -15.662 1.00 0.00 C ATOM 87 C ASP A 6 11.063 9.429 -14.671 1.00 0.00 C ATOM 88 O ASP A 6 10.780 8.245 -14.828 1.00 0.00 O ATOM 89 CB ASP A 6 11.702 9.774 -17.136 1.00 0.00 C ATOM 90 CG ASP A 6 10.985 10.842 -17.975 1.00 0.00 C ATOM 91 OD1 ASP A 6 10.536 11.869 -17.413 1.00 0.00 O ATOM 92 OD2 ASP A 6 10.878 10.599 -19.200 1.00 0.00 O ATOM 0 H ASP A 6 13.499 9.136 -14.692 1.00 0.00 H new ATOM 0 HA ASP A 6 11.750 11.242 -15.578 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.652 9.535 -17.613 1.00 0.00 H new ATOM 0 HB3 ASP A 6 11.103 8.863 -17.144 1.00 0.00 H new ATOM 97 N ASN A 7 10.663 10.098 -13.580 1.00 0.00 N ATOM 98 CA ASN A 7 9.729 9.521 -12.610 1.00 0.00 C ATOM 99 C ASN A 7 9.061 10.646 -11.798 1.00 0.00 C ATOM 100 O ASN A 7 9.780 11.531 -11.308 1.00 0.00 O ATOM 101 CB ASN A 7 10.485 8.541 -11.686 1.00 0.00 C ATOM 102 CG ASN A 7 9.664 7.279 -11.432 1.00 0.00 C ATOM 103 OD1 ASN A 7 8.788 7.233 -10.586 1.00 0.00 O ATOM 104 ND2 ASN A 7 9.933 6.226 -12.163 1.00 0.00 N ATOM 0 H ASN A 7 10.974 11.042 -13.349 1.00 0.00 H new ATOM 0 HA ASN A 7 8.948 8.969 -13.132 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.439 8.272 -12.139 1.00 0.00 H new ATOM 0 HB3 ASN A 7 10.709 9.030 -10.738 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.408 5.362 -12.026 1.00 0.00 H new ATOM 0 HD22 ASN A 7 10.667 6.270 -12.870 1.00 0.00 H new ATOM 111 N PRO A 8 7.723 10.655 -11.648 1.00 0.00 N ATOM 112 CA PRO A 8 7.056 11.600 -10.767 1.00 0.00 C ATOM 113 C PRO A 8 7.384 11.277 -9.301 1.00 0.00 C ATOM 114 O PRO A 8 7.412 10.113 -8.903 1.00 0.00 O ATOM 115 CB PRO A 8 5.565 11.500 -11.091 1.00 0.00 C ATOM 116 CG PRO A 8 5.383 10.139 -11.760 1.00 0.00 C ATOM 117 CD PRO A 8 6.777 9.687 -12.190 1.00 0.00 C ATOM 0 HA PRO A 8 7.392 12.626 -10.918 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.961 11.577 -10.187 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.252 12.308 -11.753 1.00 0.00 H new ATOM 0 HG2 PRO A 8 4.937 9.423 -11.070 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.716 10.213 -12.619 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.991 8.686 -11.815 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.850 9.642 -13.277 1.00 0.00 H new ATOM 125 N GLY A 9 7.628 12.321 -8.508 1.00 0.00 N ATOM 126 CA GLY A 9 7.828 12.239 -7.065 1.00 0.00 C ATOM 127 C GLY A 9 6.835 13.164 -6.381 1.00 0.00 C ATOM 128 O GLY A 9 5.655 13.096 -6.706 1.00 0.00 O ATOM 0 H GLY A 9 7.693 13.274 -8.865 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.687 11.214 -6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.848 12.524 -6.808 1.00 0.00 H new ATOM 132 N GLU A 10 7.335 14.028 -5.484 1.00 0.00 N ATOM 133 CA GLU A 10 6.563 14.954 -4.643 1.00 0.00 C ATOM 134 C GLU A 10 5.651 14.193 -3.676 1.00 0.00 C ATOM 135 O GLU A 10 4.742 13.482 -4.107 1.00 0.00 O ATOM 136 CB GLU A 10 5.794 15.996 -5.486 1.00 0.00 C ATOM 137 CG GLU A 10 6.649 17.193 -5.919 1.00 0.00 C ATOM 138 CD GLU A 10 7.909 16.782 -6.695 1.00 0.00 C ATOM 139 OE1 GLU A 10 7.757 16.272 -7.835 1.00 0.00 O ATOM 140 OE2 GLU A 10 9.013 16.955 -6.135 1.00 0.00 O ATOM 0 H GLU A 10 8.339 14.103 -5.318 1.00 0.00 H new ATOM 0 HA GLU A 10 7.271 15.518 -4.036 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.393 15.507 -6.374 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.942 16.359 -4.910 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.047 17.857 -6.540 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.942 17.761 -5.036 1.00 0.00 H new ATOM 147 N ASP A 11 5.899 14.304 -2.366 1.00 0.00 N ATOM 148 CA ASP A 11 5.106 13.651 -1.313 1.00 0.00 C ATOM 149 C ASP A 11 4.842 12.150 -1.578 1.00 0.00 C ATOM 150 O ASP A 11 3.764 11.741 -2.009 1.00 0.00 O ATOM 151 CB ASP A 11 3.833 14.459 -0.961 1.00 0.00 C ATOM 152 CG ASP A 11 3.027 15.059 -2.129 1.00 0.00 C ATOM 153 OD1 ASP A 11 3.387 16.179 -2.548 1.00 0.00 O ATOM 154 OD2 ASP A 11 1.988 14.468 -2.517 1.00 0.00 O ATOM 0 H ASP A 11 6.671 14.861 -1.999 1.00 0.00 H new ATOM 0 HA ASP A 11 5.724 13.657 -0.415 1.00 0.00 H new ATOM 0 HB2 ASP A 11 3.168 13.809 -0.392 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.124 15.275 -0.299 1.00 0.00 H new ATOM 159 N ALA A 12 5.849 11.308 -1.287 1.00 0.00 N ATOM 160 CA ALA A 12 5.780 9.868 -1.562 1.00 0.00 C ATOM 161 C ALA A 12 4.519 9.214 -0.956 1.00 0.00 C ATOM 162 O ALA A 12 4.120 9.557 0.163 1.00 0.00 O ATOM 163 CB ALA A 12 7.052 9.180 -1.054 1.00 0.00 C ATOM 0 H ALA A 12 6.725 11.606 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 12 5.708 9.739 -2.642 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.995 8.111 -1.261 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.921 9.602 -1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.146 9.337 0.021 1.00 0.00 H new ATOM 169 N PRO A 13 3.897 8.240 -1.664 1.00 0.00 N ATOM 170 CA PRO A 13 2.634 7.644 -1.252 1.00 0.00 C ATOM 171 C PRO A 13 2.809 6.790 0.009 1.00 0.00 C ATOM 172 O PRO A 13 3.530 5.793 -0.010 1.00 0.00 O ATOM 173 CB PRO A 13 2.144 6.833 -2.448 1.00 0.00 C ATOM 174 CG PRO A 13 3.385 6.565 -3.300 1.00 0.00 C ATOM 175 CD PRO A 13 4.396 7.626 -2.887 1.00 0.00 C ATOM 0 HA PRO A 13 1.898 8.401 -0.980 1.00 0.00 H new ATOM 0 HB2 PRO A 13 1.681 5.900 -2.126 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.392 7.384 -3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.774 5.562 -3.123 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.154 6.635 -4.363 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.377 7.180 -2.722 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.514 8.372 -3.673 1.00 0.00 H new ATOM 183 N ALA A 14 2.152 7.195 1.106 1.00 0.00 N ATOM 184 CA ALA A 14 2.221 6.516 2.403 1.00 0.00 C ATOM 185 C ALA A 14 1.104 6.980 3.377 1.00 0.00 C ATOM 186 O ALA A 14 1.366 7.228 4.552 1.00 0.00 O ATOM 187 CB ALA A 14 3.641 6.665 2.984 1.00 0.00 C ATOM 0 H ALA A 14 1.549 8.017 1.114 1.00 0.00 H new ATOM 0 HA ALA A 14 2.029 5.453 2.256 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.694 6.161 3.949 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.363 6.218 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.872 7.722 3.114 1.00 0.00 H new ATOM 193 N GLU A 15 -0.150 7.104 2.897 1.00 0.00 N ATOM 194 CA GLU A 15 -1.280 7.615 3.685 1.00 0.00 C ATOM 195 C GLU A 15 -2.403 6.566 3.818 1.00 0.00 C ATOM 196 O GLU A 15 -2.125 5.402 4.090 1.00 0.00 O ATOM 197 CB GLU A 15 -1.733 8.970 3.105 1.00 0.00 C ATOM 198 CG GLU A 15 -2.364 9.838 4.215 1.00 0.00 C ATOM 199 CD GLU A 15 -3.641 10.568 3.785 1.00 0.00 C ATOM 200 OE1 GLU A 15 -3.609 11.154 2.680 1.00 0.00 O ATOM 201 OE2 GLU A 15 -4.604 10.531 4.588 1.00 0.00 O ATOM 0 H GLU A 15 -0.405 6.849 1.943 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.966 7.800 4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.881 9.490 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.455 8.809 2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.591 9.205 5.072 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.632 10.574 4.547 1.00 0.00 H new ATOM 208 N ASP A 16 -3.665 6.960 3.610 1.00 0.00 N ATOM 209 CA ASP A 16 -4.848 6.077 3.584 1.00 0.00 C ATOM 210 C ASP A 16 -4.613 4.852 2.689 1.00 0.00 C ATOM 211 O ASP A 16 -4.895 3.725 3.086 1.00 0.00 O ATOM 212 CB ASP A 16 -6.087 6.848 3.080 1.00 0.00 C ATOM 213 CG ASP A 16 -6.864 7.606 4.169 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.905 7.091 5.309 1.00 0.00 O ATOM 215 OD2 ASP A 16 -7.479 8.641 3.830 1.00 0.00 O ATOM 0 H ASP A 16 -3.904 7.938 3.449 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.022 5.734 4.604 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -5.769 7.560 2.319 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.763 6.144 2.595 1.00 0.00 H new ATOM 220 N LEU A 17 -4.022 5.070 1.502 1.00 0.00 N ATOM 221 CA LEU A 17 -3.581 4.001 0.612 1.00 0.00 C ATOM 222 C LEU A 17 -2.683 3.008 1.339 1.00 0.00 C ATOM 223 O LEU A 17 -2.888 1.814 1.164 1.00 0.00 O ATOM 224 CB LEU A 17 -2.872 4.577 -0.630 1.00 0.00 C ATOM 225 CG LEU A 17 -2.207 3.517 -1.551 1.00 0.00 C ATOM 226 CD1 LEU A 17 -1.903 4.114 -2.927 1.00 0.00 C ATOM 227 CD2 LEU A 17 -0.877 2.941 -1.024 1.00 0.00 C ATOM 0 H LEU A 17 -3.839 6.005 1.137 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.467 3.462 0.278 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.597 5.143 -1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.109 5.282 -0.301 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.938 2.710 -1.592 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.438 3.356 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.830 4.452 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.224 4.960 -2.815 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.490 2.210 -1.734 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.154 3.748 -0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.046 2.457 -0.062 1.00 0.00 H new ATOM 239 N ALA A 18 -1.692 3.455 2.113 1.00 0.00 N ATOM 240 CA ALA A 18 -0.772 2.561 2.808 1.00 0.00 C ATOM 241 C ALA A 18 -1.554 1.579 3.688 1.00 0.00 C ATOM 242 O ALA A 18 -1.264 0.388 3.676 1.00 0.00 O ATOM 243 CB ALA A 18 0.247 3.372 3.618 1.00 0.00 C ATOM 0 H ALA A 18 -1.507 4.445 2.274 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.215 1.975 2.076 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.927 2.693 4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.815 4.016 2.947 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.276 3.985 4.352 1.00 0.00 H new ATOM 249 N GLN A 19 -2.598 2.072 4.365 1.00 0.00 N ATOM 250 CA GLN A 19 -3.525 1.259 5.154 1.00 0.00 C ATOM 251 C GLN A 19 -4.361 0.312 4.279 1.00 0.00 C ATOM 252 O GLN A 19 -4.478 -0.869 4.591 1.00 0.00 O ATOM 253 CB GLN A 19 -4.442 2.189 5.967 1.00 0.00 C ATOM 254 CG GLN A 19 -4.853 1.559 7.306 1.00 0.00 C ATOM 255 CD GLN A 19 -4.151 2.231 8.476 1.00 0.00 C ATOM 256 OE1 GLN A 19 -3.082 1.831 8.911 1.00 0.00 O ATOM 257 NE2 GLN A 19 -4.719 3.296 9.013 1.00 0.00 N ATOM 0 H GLN A 19 -2.824 3.066 4.379 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.939 0.630 5.825 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.930 3.133 6.152 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.334 2.419 5.385 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.933 1.641 7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.613 0.496 7.298 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.612 3.634 8.653 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.265 3.780 9.787 1.00 0.00 H new ATOM 266 N TYR A 20 -4.912 0.816 3.171 1.00 0.00 N ATOM 267 CA TYR A 20 -5.696 0.037 2.202 1.00 0.00 C ATOM 268 C TYR A 20 -4.876 -1.103 1.591 1.00 0.00 C ATOM 269 O TYR A 20 -5.264 -2.259 1.651 1.00 0.00 O ATOM 270 CB TYR A 20 -6.194 0.982 1.104 1.00 0.00 C ATOM 271 CG TYR A 20 -7.000 0.313 0.023 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.368 0.062 0.228 1.00 0.00 C ATOM 273 CD2 TYR A 20 -6.381 -0.054 -1.186 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.138 -0.531 -0.793 1.00 0.00 C ATOM 275 CE2 TYR A 20 -7.146 -0.649 -2.208 1.00 0.00 C ATOM 276 CZ TYR A 20 -8.526 -0.867 -2.021 1.00 0.00 C ATOM 277 OH TYR A 20 -9.257 -1.409 -3.036 1.00 0.00 O ATOM 0 H TYR A 20 -4.825 1.799 2.915 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.540 -0.420 2.720 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -6.801 1.763 1.562 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -5.335 1.473 0.648 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.829 0.324 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -5.325 0.120 -1.330 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.189 -0.727 -0.637 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -6.675 -0.938 -3.136 1.00 0.00 H new ATOM 0 HH TYR A 20 -8.674 -1.576 -3.806 1.00 0.00 H new ATOM 287 N ALA A 21 -3.708 -0.774 1.044 1.00 0.00 N ATOM 288 CA ALA A 21 -2.744 -1.719 0.507 1.00 0.00 C ATOM 289 C ALA A 21 -2.334 -2.754 1.563 1.00 0.00 C ATOM 290 O ALA A 21 -2.099 -3.894 1.200 1.00 0.00 O ATOM 291 CB ALA A 21 -1.530 -0.951 -0.040 1.00 0.00 C ATOM 0 H ALA A 21 -3.400 0.195 0.962 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.203 -2.274 -0.312 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.804 -1.657 -0.444 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.854 -0.273 -0.829 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.069 -0.378 0.765 1.00 0.00 H new ATOM 297 N ALA A 22 -2.305 -2.374 2.853 1.00 0.00 N ATOM 298 CA ALA A 22 -2.044 -3.264 3.984 1.00 0.00 C ATOM 299 C ALA A 22 -3.224 -4.204 4.249 1.00 0.00 C ATOM 300 O ALA A 22 -3.000 -5.399 4.335 1.00 0.00 O ATOM 301 CB ALA A 22 -1.717 -2.481 5.260 1.00 0.00 C ATOM 0 H ALA A 22 -2.468 -1.409 3.139 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.175 -3.862 3.709 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.530 -3.178 6.077 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.830 -1.869 5.094 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.558 -1.838 5.518 1.00 0.00 H new ATOM 307 N ASP A 23 -4.449 -3.676 4.364 1.00 0.00 N ATOM 308 CA ASP A 23 -5.668 -4.470 4.501 1.00 0.00 C ATOM 309 C ASP A 23 -5.739 -5.517 3.378 1.00 0.00 C ATOM 310 O ASP A 23 -5.888 -6.707 3.655 1.00 0.00 O ATOM 311 CB ASP A 23 -6.899 -3.547 4.498 1.00 0.00 C ATOM 312 CG ASP A 23 -8.216 -4.280 4.786 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.764 -4.873 3.826 1.00 0.00 O ATOM 314 OD2 ASP A 23 -8.672 -4.188 5.955 1.00 0.00 O ATOM 0 H ASP A 23 -4.619 -2.670 4.364 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.654 -5.002 5.452 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.758 -2.764 5.243 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -6.971 -3.055 3.528 1.00 0.00 H new ATOM 319 N LEU A 24 -5.501 -5.083 2.133 1.00 0.00 N ATOM 320 CA LEU A 24 -5.492 -6.000 0.991 1.00 0.00 C ATOM 321 C LEU A 24 -4.332 -7.002 1.084 1.00 0.00 C ATOM 322 O LEU A 24 -4.553 -8.183 0.837 1.00 0.00 O ATOM 323 CB LEU A 24 -5.496 -5.216 -0.333 1.00 0.00 C ATOM 324 CG LEU A 24 -6.749 -4.340 -0.590 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.961 -4.210 -2.097 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.052 -4.855 0.030 1.00 0.00 C ATOM 0 H LEU A 24 -5.314 -4.109 1.894 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.407 -6.592 1.016 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.615 -4.574 -0.357 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.396 -5.925 -1.155 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.538 -3.387 -0.104 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.840 -3.595 -2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.086 -3.743 -2.549 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.108 -5.199 -2.530 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.865 -4.169 -0.210 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.280 -5.843 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.939 -4.920 1.112 1.00 0.00 H new ATOM 338 N ARG A 25 -3.131 -6.575 1.507 1.00 0.00 N ATOM 339 CA ARG A 25 -1.979 -7.454 1.785 1.00 0.00 C ATOM 340 C ARG A 25 -2.261 -8.481 2.881 1.00 0.00 C ATOM 341 O ARG A 25 -1.761 -9.598 2.793 1.00 0.00 O ATOM 342 CB ARG A 25 -0.761 -6.604 2.182 1.00 0.00 C ATOM 343 CG ARG A 25 0.308 -6.509 1.083 1.00 0.00 C ATOM 344 CD ARG A 25 1.459 -7.504 1.320 1.00 0.00 C ATOM 345 NE ARG A 25 1.442 -8.620 0.366 1.00 0.00 N ATOM 346 CZ ARG A 25 1.941 -8.612 -0.866 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.514 -7.533 -1.362 1.00 0.00 N ATOM 348 NH2 ARG A 25 1.878 -9.683 -1.619 1.00 0.00 N ATOM 0 H ARG A 25 -2.928 -5.589 1.669 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.778 -8.009 0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.098 -5.599 2.437 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.310 -7.027 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.149 -6.706 0.113 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.705 -5.495 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.411 -6.979 1.243 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.393 -7.896 2.335 1.00 0.00 H new ATOM 0 HE ARG A 25 1.004 -9.486 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.580 -6.686 -0.798 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.891 -7.546 -2.310 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.443 -10.533 -1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.264 -9.666 -2.563 1.00 0.00 H new ATOM 362 N HIS A 26 -3.016 -8.099 3.912 1.00 0.00 N ATOM 363 CA HIS A 26 -3.398 -8.948 5.031 1.00 0.00 C ATOM 364 C HIS A 26 -4.456 -9.967 4.586 1.00 0.00 C ATOM 365 O HIS A 26 -4.249 -11.168 4.754 1.00 0.00 O ATOM 366 CB HIS A 26 -3.898 -8.073 6.192 1.00 0.00 C ATOM 367 CG HIS A 26 -4.025 -8.843 7.480 1.00 0.00 C ATOM 368 ND1 HIS A 26 -2.974 -9.317 8.236 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.189 -9.195 8.109 1.00 0.00 C ATOM 370 CE1 HIS A 26 -3.501 -9.969 9.287 1.00 0.00 C ATOM 371 NE2 HIS A 26 -4.843 -9.910 9.260 1.00 0.00 N ATOM 0 H HIS A 26 -3.390 -7.153 3.989 1.00 0.00 H new ATOM 0 HA HIS A 26 -2.532 -9.510 5.380 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.211 -7.239 6.337 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.866 -7.646 5.930 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.190 -8.963 7.777 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.924 -10.472 10.049 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.484 -10.309 9.945 1.00 0.00 H new ATOM 378 N TYR A 27 -5.532 -9.490 3.953 1.00 0.00 N ATOM 379 CA TYR A 27 -6.561 -10.338 3.342 1.00 0.00 C ATOM 380 C TYR A 27 -5.931 -11.362 2.405 1.00 0.00 C ATOM 381 O TYR A 27 -6.138 -12.556 2.598 1.00 0.00 O ATOM 382 CB TYR A 27 -7.610 -9.495 2.597 1.00 0.00 C ATOM 383 CG TYR A 27 -9.018 -9.650 3.126 1.00 0.00 C ATOM 384 CD1 TYR A 27 -9.337 -9.189 4.415 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.019 -10.224 2.317 1.00 0.00 C ATOM 386 CE1 TYR A 27 -10.657 -9.256 4.887 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.349 -10.288 2.775 1.00 0.00 C ATOM 388 CZ TYR A 27 -11.671 -9.778 4.057 1.00 0.00 C ATOM 389 OH TYR A 27 -12.970 -9.756 4.468 1.00 0.00 O ATOM 0 H TYR A 27 -5.715 -8.492 3.849 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.070 -10.872 4.144 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -7.325 -8.445 2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -7.598 -9.769 1.542 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -8.561 -8.781 5.046 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.765 -10.616 1.343 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -10.895 -8.909 5.882 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.118 -10.723 2.154 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.539 -10.154 3.776 1.00 0.00 H new ATOM 399 N ILE A 28 -5.126 -10.941 1.423 1.00 0.00 N ATOM 400 CA ILE A 28 -4.467 -11.869 0.497 1.00 0.00 C ATOM 401 C ILE A 28 -3.655 -12.929 1.240 1.00 0.00 C ATOM 402 O ILE A 28 -3.742 -14.104 0.895 1.00 0.00 O ATOM 403 CB ILE A 28 -3.632 -11.109 -0.556 1.00 0.00 C ATOM 404 CG1 ILE A 28 -4.047 -11.527 -1.978 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.104 -11.197 -0.370 1.00 0.00 C ATOM 406 CD1 ILE A 28 -3.545 -10.538 -3.044 1.00 0.00 C ATOM 0 H ILE A 28 -4.914 -9.959 1.249 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.244 -12.407 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.864 -10.055 -0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -3.653 -12.520 -2.192 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -5.133 -11.596 -2.032 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.608 -10.631 -1.159 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.831 -10.782 0.600 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -1.791 -12.240 -0.420 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.862 -10.875 -4.031 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.960 -9.549 -2.847 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.457 -10.488 -3.010 1.00 0.00 H new ATOM 417 N ASN A 29 -2.912 -12.537 2.280 1.00 0.00 N ATOM 418 CA ASN A 29 -2.181 -13.471 3.134 1.00 0.00 C ATOM 419 C ASN A 29 -3.132 -14.466 3.832 1.00 0.00 C ATOM 420 O ASN A 29 -2.856 -15.659 3.893 1.00 0.00 O ATOM 421 CB ASN A 29 -1.314 -12.696 4.143 1.00 0.00 C ATOM 422 CG ASN A 29 0.166 -12.909 3.885 1.00 0.00 C ATOM 423 OD1 ASN A 29 0.671 -14.019 3.899 1.00 0.00 O ATOM 424 ND2 ASN A 29 0.909 -11.844 3.641 1.00 0.00 N ATOM 0 H ASN A 29 -2.802 -11.560 2.552 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.518 -14.067 2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.546 -11.633 4.082 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.558 -13.017 5.156 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.908 -11.949 3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.484 -10.917 3.630 1.00 0.00 H new ATOM 431 N LEU A 30 -4.283 -13.995 4.308 1.00 0.00 N ATOM 432 CA LEU A 30 -5.331 -14.817 4.912 1.00 0.00 C ATOM 433 C LEU A 30 -6.067 -15.726 3.908 1.00 0.00 C ATOM 434 O LEU A 30 -6.508 -16.800 4.287 1.00 0.00 O ATOM 435 CB LEU A 30 -6.300 -13.883 5.648 1.00 0.00 C ATOM 436 CG LEU A 30 -5.926 -13.764 7.133 1.00 0.00 C ATOM 437 CD1 LEU A 30 -6.199 -12.344 7.621 1.00 0.00 C ATOM 438 CD2 LEU A 30 -6.697 -14.778 7.981 1.00 0.00 C ATOM 0 H LEU A 30 -4.519 -13.003 4.284 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.862 -15.511 5.610 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.283 -12.897 5.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.318 -14.262 5.555 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.863 -13.982 7.240 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.932 -12.264 8.675 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.603 -11.639 7.041 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.257 -12.113 7.496 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.411 -14.670 9.027 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -7.767 -14.600 7.877 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.462 -15.788 7.644 1.00 0.00 H new ATOM 450 N ILE A 31 -6.149 -15.320 2.640 1.00 0.00 N ATOM 451 CA ILE A 31 -6.727 -16.110 1.553 1.00 0.00 C ATOM 452 C ILE A 31 -5.692 -17.108 0.985 1.00 0.00 C ATOM 453 O ILE A 31 -6.036 -18.224 0.624 1.00 0.00 O ATOM 454 CB ILE A 31 -7.323 -15.149 0.492 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.464 -14.258 1.050 1.00 0.00 C ATOM 456 CG2 ILE A 31 -7.831 -15.881 -0.769 1.00 0.00 C ATOM 457 CD1 ILE A 31 -9.683 -15.000 1.608 1.00 0.00 C ATOM 0 H ILE A 31 -5.806 -14.409 2.333 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.545 -16.728 1.924 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.486 -14.509 0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -8.054 -13.629 1.840 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.801 -13.593 0.255 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.236 -15.154 -1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.005 -16.417 -1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.611 -16.589 -0.489 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -10.415 -14.277 1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -10.131 -15.607 0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -9.372 -15.644 2.431 1.00 0.00 H new ATOM 468 N THR A 32 -4.401 -16.750 0.969 1.00 0.00 N ATOM 469 CA THR A 32 -3.302 -17.620 0.527 1.00 0.00 C ATOM 470 C THR A 32 -2.949 -18.676 1.577 1.00 0.00 C ATOM 471 O THR A 32 -2.768 -19.850 1.226 1.00 0.00 O ATOM 472 CB THR A 32 -2.079 -16.799 0.073 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.469 -17.454 -1.013 1.00 0.00 O ATOM 474 CG2 THR A 32 -0.987 -16.535 1.122 1.00 0.00 C ATOM 0 H THR A 32 -4.085 -15.828 1.269 1.00 0.00 H new ATOM 0 HA THR A 32 -3.651 -18.169 -0.348 1.00 0.00 H new ATOM 0 HB THR A 32 -2.494 -15.821 -0.170 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.782 -16.873 -1.401 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.186 -15.948 0.673 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.414 -15.985 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.586 -17.484 1.477 1.00 0.00 H new ATOM 482 N ARG A 33 -2.958 -18.309 2.871 1.00 0.00 N ATOM 483 CA ARG A 33 -2.718 -19.242 3.986 1.00 0.00 C ATOM 484 C ARG A 33 -3.826 -20.274 4.164 1.00 0.00 C ATOM 485 O ARG A 33 -3.668 -21.237 4.908 1.00 0.00 O ATOM 486 CB ARG A 33 -2.439 -18.469 5.294 1.00 0.00 C ATOM 487 CG ARG A 33 -3.701 -17.923 5.986 1.00 0.00 C ATOM 488 CD ARG A 33 -4.390 -18.935 6.912 1.00 0.00 C ATOM 489 NE ARG A 33 -4.697 -18.363 8.234 1.00 0.00 N ATOM 490 CZ ARG A 33 -5.481 -18.907 9.160 1.00 0.00 C ATOM 491 NH1 ARG A 33 -6.137 -20.018 8.951 1.00 0.00 N ATOM 492 NH2 ARG A 33 -5.603 -18.326 10.334 1.00 0.00 N ATOM 0 H ARG A 33 -3.133 -17.351 3.174 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.828 -19.815 3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.914 -19.127 5.987 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.769 -17.637 5.075 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -3.432 -17.040 6.565 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.411 -17.601 5.224 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.312 -19.282 6.446 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.748 -19.807 7.036 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.268 -17.466 8.460 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.056 -20.497 8.054 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.729 -20.406 9.685 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.097 -17.462 10.531 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.203 -18.739 11.048 1.00 0.00 H new ATOM 506 N GLN A 34 -4.956 -20.044 3.499 1.00 0.00 N ATOM 507 CA GLN A 34 -6.117 -20.930 3.498 1.00 0.00 C ATOM 508 C GLN A 34 -5.889 -22.150 2.604 1.00 0.00 C ATOM 509 O GLN A 34 -6.385 -23.238 2.912 1.00 0.00 O ATOM 510 CB GLN A 34 -7.363 -20.160 3.030 1.00 0.00 C ATOM 511 CG GLN A 34 -8.636 -20.909 3.454 1.00 0.00 C ATOM 512 CD GLN A 34 -9.899 -20.413 2.756 1.00 0.00 C ATOM 513 OE1 GLN A 34 -10.152 -19.233 2.589 1.00 0.00 O ATOM 514 NE2 GLN A 34 -10.745 -21.326 2.319 1.00 0.00 N ATOM 0 H GLN A 34 -5.093 -19.210 2.928 1.00 0.00 H new ATOM 0 HA GLN A 34 -6.270 -21.285 4.517 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -7.362 -19.157 3.457 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.343 -20.045 1.946 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -8.509 -21.971 3.245 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -8.764 -20.809 4.532 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -10.541 -22.316 2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -11.603 -21.042 1.846 1.00 0.00 H new ATOM 523 N ARG A 35 -5.172 -21.973 1.483 1.00 0.00 N ATOM 524 CA ARG A 35 -4.893 -23.041 0.524 1.00 0.00 C ATOM 525 C ARG A 35 -3.659 -23.853 0.961 1.00 0.00 C ATOM 526 O ARG A 35 -3.540 -24.227 2.124 1.00 0.00 O ATOM 527 CB ARG A 35 -4.823 -22.432 -0.892 1.00 0.00 C ATOM 528 CG ARG A 35 -5.129 -23.487 -1.967 1.00 0.00 C ATOM 529 CD ARG A 35 -6.341 -23.096 -2.822 1.00 0.00 C ATOM 530 NE ARG A 35 -6.517 -24.022 -3.960 1.00 0.00 N ATOM 531 CZ ARG A 35 -5.750 -24.116 -5.043 1.00 0.00 C ATOM 532 NH1 ARG A 35 -4.701 -23.336 -5.239 1.00 0.00 N ATOM 533 NH2 ARG A 35 -6.018 -25.015 -5.957 1.00 0.00 N ATOM 0 H ARG A 35 -4.768 -21.074 1.219 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.698 -23.775 0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -5.534 -21.610 -0.973 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.831 -22.013 -1.062 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.258 -23.615 -2.609 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.317 -24.449 -1.489 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.240 -23.099 -2.205 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.213 -22.079 -3.194 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.313 -24.658 -3.910 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.454 -22.630 -4.546 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.138 -23.440 -6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.814 -25.642 -5.838 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.431 -25.088 -6.788 1.00 0.00 H new ATOM 547 N TYR A 36 -2.749 -24.129 0.020 1.00 0.00 N ATOM 548 CA TYR A 36 -1.423 -24.712 0.226 1.00 0.00 C ATOM 549 C TYR A 36 -0.665 -24.099 1.421 1.00 0.00 C ATOM 550 O TYR A 36 0.060 -24.788 2.125 1.00 0.00 O ATOM 551 CB TYR A 36 -0.621 -24.550 -1.082 1.00 0.00 C ATOM 552 CG TYR A 36 -0.460 -23.105 -1.549 1.00 0.00 C ATOM 553 CD1 TYR A 36 0.576 -22.307 -1.030 1.00 0.00 C ATOM 554 CD2 TYR A 36 -1.369 -22.549 -2.473 1.00 0.00 C ATOM 555 CE1 TYR A 36 0.680 -20.949 -1.388 1.00 0.00 C ATOM 556 CE2 TYR A 36 -1.274 -21.185 -2.828 1.00 0.00 C ATOM 557 CZ TYR A 36 -0.247 -20.381 -2.284 1.00 0.00 C ATOM 558 OH TYR A 36 -0.150 -19.069 -2.626 1.00 0.00 O ATOM 0 H TYR A 36 -2.932 -23.939 -0.965 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.546 -25.766 0.476 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.368 -24.987 -0.944 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.114 -25.121 -1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.297 -22.739 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.139 -23.167 -2.910 1.00 0.00 H new ATOM 0 HE1 TYR A 36 1.472 -20.342 -0.975 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.987 -20.756 -3.516 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.748 -18.538 -2.060 1.00 0.00 H new HETATM 568 N NH2 A 37 -0.815 -22.811 1.702 1.00 0.00 N TER 571 NH2 A 37