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 180:sc= 0 USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 TYR N :NH3+ -116:sc= -0.22 (180deg=-1.89!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 57:sc= 0.105 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.395 K(o=0.4,f=-6.6!) USER MOD Single : A 19 GLN : amide:sc=-0.00332 K(o=-0.0033,f=-1.3) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.29 K(o=-0.29,f=-1.3) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0891 K(o=-0.089,f=-1.2) USER MOD Single : A 34 GLN : amide:sc= -0.55 X(o=-0.55,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 15.782 13.603 -5.771 1.00 0.00 N ATOM 2 CA TYR A 1 14.391 13.776 -6.250 1.00 0.00 C ATOM 3 C TYR A 1 14.001 12.652 -7.225 1.00 0.00 C ATOM 4 O TYR A 1 13.823 12.918 -8.410 1.00 0.00 O ATOM 5 CB TYR A 1 14.223 15.177 -6.870 1.00 0.00 C ATOM 6 CG TYR A 1 13.908 16.264 -5.864 1.00 0.00 C ATOM 7 CD1 TYR A 1 12.571 16.472 -5.475 1.00 0.00 C ATOM 8 CD2 TYR A 1 14.930 17.101 -5.365 1.00 0.00 C ATOM 9 CE1 TYR A 1 12.242 17.531 -4.612 1.00 0.00 C ATOM 10 CE2 TYR A 1 14.603 18.157 -4.494 1.00 0.00 C ATOM 11 CZ TYR A 1 13.252 18.389 -4.131 1.00 0.00 C ATOM 12 OH TYR A 1 12.937 19.456 -3.348 1.00 0.00 O ATOM 0 H1 TYR A 1 15.777 13.434 -4.745 1.00 0.00 H new ATOM 0 H2 TYR A 1 16.217 12.791 -6.254 1.00 0.00 H new ATOM 0 H3 TYR A 1 16.330 14.463 -5.977 1.00 0.00 H new ATOM 0 HA TYR A 1 13.707 13.703 -5.404 1.00 0.00 H new ATOM 0 HB2 TYR A 1 15.139 15.441 -7.399 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.425 15.141 -7.612 1.00 0.00 H new ATOM 0 HD1 TYR A 1 11.796 15.815 -5.841 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.958 16.932 -5.650 1.00 0.00 H new ATOM 0 HE1 TYR A 1 11.215 17.688 -4.317 1.00 0.00 H new ATOM 0 HE2 TYR A 1 15.383 18.792 -4.101 1.00 0.00 H new ATOM 0 HH TYR A 1 13.756 19.937 -3.106 1.00 0.00 H new ATOM 24 N PRO A 2 13.876 11.389 -6.763 1.00 0.00 N ATOM 25 CA PRO A 2 13.460 10.290 -7.634 1.00 0.00 C ATOM 26 C PRO A 2 11.959 10.345 -7.931 1.00 0.00 C ATOM 27 O PRO A 2 11.572 10.471 -9.088 1.00 0.00 O ATOM 28 CB PRO A 2 13.893 9.004 -6.924 1.00 0.00 C ATOM 29 CG PRO A 2 14.037 9.381 -5.447 1.00 0.00 C ATOM 30 CD PRO A 2 14.110 10.910 -5.405 1.00 0.00 C ATOM 0 HA PRO A 2 13.929 10.350 -8.616 1.00 0.00 H new ATOM 0 HB2 PRO A 2 13.154 8.214 -7.057 1.00 0.00 H new ATOM 0 HB3 PRO A 2 14.834 8.631 -7.327 1.00 0.00 H new ATOM 0 HG2 PRO A 2 13.190 9.015 -4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 2 14.934 8.936 -5.017 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.363 11.312 -4.721 1.00 0.00 H new ATOM 0 HD3 PRO A 2 15.084 11.239 -5.043 1.00 0.00 H new ATOM 38 N SER A 3 11.120 10.263 -6.887 1.00 0.00 N ATOM 39 CA SER A 3 9.659 10.236 -6.982 1.00 0.00 C ATOM 40 C SER A 3 9.030 10.243 -5.583 1.00 0.00 C ATOM 41 O SER A 3 8.332 9.298 -5.205 1.00 0.00 O ATOM 42 CB SER A 3 9.186 9.012 -7.795 1.00 0.00 C ATOM 43 OG SER A 3 9.710 7.813 -7.251 1.00 0.00 O ATOM 0 H SER A 3 11.454 10.212 -5.925 1.00 0.00 H new ATOM 0 HA SER A 3 9.331 11.133 -7.507 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.097 8.970 -7.797 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.503 9.115 -8.833 1.00 0.00 H new ATOM 0 HG SER A 3 9.445 7.737 -6.310 1.00 0.00 H new ATOM 49 N LYS A 4 9.322 11.280 -4.787 1.00 0.00 N ATOM 50 CA LYS A 4 8.821 11.455 -3.419 1.00 0.00 C ATOM 51 C LYS A 4 8.699 12.959 -3.096 1.00 0.00 C ATOM 52 O LYS A 4 9.653 13.567 -2.600 1.00 0.00 O ATOM 53 CB LYS A 4 9.677 10.630 -2.430 1.00 0.00 C ATOM 54 CG LYS A 4 11.097 11.168 -2.174 1.00 0.00 C ATOM 55 CD LYS A 4 12.082 10.087 -1.719 1.00 0.00 C ATOM 56 CE LYS A 4 13.351 10.786 -1.225 1.00 0.00 C ATOM 57 NZ LYS A 4 14.191 9.903 -0.379 1.00 0.00 N ATOM 0 H LYS A 4 9.931 12.042 -5.086 1.00 0.00 H new ATOM 0 HA LYS A 4 7.812 11.057 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.150 10.577 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.756 9.611 -2.808 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.473 11.631 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.051 11.950 -1.416 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.645 9.483 -0.924 1.00 0.00 H new ATOM 0 HD3 LYS A 4 12.314 9.411 -2.542 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.933 11.124 -2.082 1.00 0.00 H new ATOM 0 HE3 LYS A 4 13.075 11.674 -0.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 15.038 10.422 -0.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.647 9.600 0.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 14.478 9.067 -0.928 1.00 0.00 H new ATOM 71 N PRO A 5 7.590 13.613 -3.470 1.00 0.00 N ATOM 72 CA PRO A 5 7.392 15.015 -3.131 1.00 0.00 C ATOM 73 C PRO A 5 7.243 15.178 -1.610 1.00 0.00 C ATOM 74 O PRO A 5 6.896 14.227 -0.907 1.00 0.00 O ATOM 75 CB PRO A 5 6.164 15.470 -3.928 1.00 0.00 C ATOM 76 CG PRO A 5 5.428 14.191 -4.345 1.00 0.00 C ATOM 77 CD PRO A 5 6.403 13.040 -4.095 1.00 0.00 C ATOM 0 HA PRO A 5 8.244 15.641 -3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.522 16.109 -3.322 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.460 16.051 -4.801 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.514 14.061 -3.765 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.136 14.234 -5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.953 12.287 -3.448 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.661 12.544 -5.030 1.00 0.00 H new ATOM 85 N ASP A 6 7.553 16.380 -1.105 1.00 0.00 N ATOM 86 CA ASP A 6 7.338 16.708 0.303 1.00 0.00 C ATOM 87 C ASP A 6 5.868 16.569 0.702 1.00 0.00 C ATOM 88 O ASP A 6 4.970 16.425 -0.136 1.00 0.00 O ATOM 89 CB ASP A 6 7.896 18.108 0.623 1.00 0.00 C ATOM 90 CG ASP A 6 7.050 19.268 0.074 1.00 0.00 C ATOM 91 OD1 ASP A 6 6.108 19.684 0.784 1.00 0.00 O ATOM 92 OD2 ASP A 6 7.411 19.766 -1.022 1.00 0.00 O ATOM 0 H ASP A 6 7.954 17.140 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 6 7.888 15.985 0.906 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.979 18.215 1.705 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.905 18.186 0.217 1.00 0.00 H new ATOM 97 N ASN A 7 5.613 16.630 2.011 1.00 0.00 N ATOM 98 CA ASN A 7 4.278 16.576 2.578 1.00 0.00 C ATOM 99 C ASN A 7 3.944 17.924 3.236 1.00 0.00 C ATOM 100 O ASN A 7 4.332 18.136 4.389 1.00 0.00 O ATOM 101 CB ASN A 7 4.204 15.394 3.557 1.00 0.00 C ATOM 102 CG ASN A 7 2.841 15.360 4.223 1.00 0.00 C ATOM 103 OD1 ASN A 7 1.873 15.868 3.693 1.00 0.00 O ATOM 104 ND2 ASN A 7 2.758 14.827 5.421 1.00 0.00 N ATOM 0 H ASN A 7 6.347 16.720 2.713 1.00 0.00 H new ATOM 0 HA ASN A 7 3.528 16.410 1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.382 14.459 3.026 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.985 15.486 4.312 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.870 14.835 5.922 1.00 0.00 H new ATOM 0 HD22 ASN A 7 3.582 14.405 5.850 1.00 0.00 H new ATOM 111 N PRO A 8 3.205 18.832 2.561 1.00 0.00 N ATOM 112 CA PRO A 8 2.743 20.085 3.138 1.00 0.00 C ATOM 113 C PRO A 8 1.577 19.862 4.136 1.00 0.00 C ATOM 114 O PRO A 8 0.515 20.467 4.030 1.00 0.00 O ATOM 115 CB PRO A 8 2.409 20.982 1.936 1.00 0.00 C ATOM 116 CG PRO A 8 2.152 20.033 0.766 1.00 0.00 C ATOM 117 CD PRO A 8 2.780 18.705 1.173 1.00 0.00 C ATOM 0 HA PRO A 8 3.496 20.572 3.757 1.00 0.00 H new ATOM 0 HB2 PRO A 8 1.533 21.598 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.232 21.661 1.715 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.084 19.921 0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.599 20.413 -0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.063 17.892 1.064 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.629 18.469 0.531 1.00 0.00 H new ATOM 125 N GLY A 9 1.796 19.000 5.136 1.00 0.00 N ATOM 126 CA GLY A 9 0.825 18.640 6.179 1.00 0.00 C ATOM 127 C GLY A 9 0.366 17.192 6.037 1.00 0.00 C ATOM 128 O GLY A 9 0.840 16.320 6.762 1.00 0.00 O ATOM 0 H GLY A 9 2.687 18.516 5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.273 18.786 7.162 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.037 19.304 6.120 1.00 0.00 H new ATOM 132 N GLU A 10 -0.544 16.938 5.090 1.00 0.00 N ATOM 133 CA GLU A 10 -1.071 15.590 4.801 1.00 0.00 C ATOM 134 C GLU A 10 -1.227 15.304 3.289 1.00 0.00 C ATOM 135 O GLU A 10 -1.726 14.252 2.897 1.00 0.00 O ATOM 136 CB GLU A 10 -2.371 15.400 5.606 1.00 0.00 C ATOM 137 CG GLU A 10 -2.515 13.996 6.211 1.00 0.00 C ATOM 138 CD GLU A 10 -3.449 14.011 7.434 1.00 0.00 C ATOM 139 OE1 GLU A 10 -2.970 14.298 8.558 1.00 0.00 O ATOM 140 OE2 GLU A 10 -4.676 13.825 7.247 1.00 0.00 O ATOM 0 H GLU A 10 -0.942 17.665 4.495 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.345 14.842 5.121 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.404 16.138 6.408 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.224 15.597 4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.907 13.311 5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.534 13.621 6.503 1.00 0.00 H new ATOM 147 N ASP A 11 -0.764 16.220 2.425 1.00 0.00 N ATOM 148 CA ASP A 11 -0.784 16.101 0.964 1.00 0.00 C ATOM 149 C ASP A 11 0.463 15.325 0.484 1.00 0.00 C ATOM 150 O ASP A 11 1.364 15.883 -0.149 1.00 0.00 O ATOM 151 CB ASP A 11 -0.855 17.505 0.317 1.00 0.00 C ATOM 152 CG ASP A 11 -2.266 18.113 0.164 1.00 0.00 C ATOM 153 OD1 ASP A 11 -3.211 17.390 -0.254 1.00 0.00 O ATOM 154 OD2 ASP A 11 -2.389 19.348 0.341 1.00 0.00 O ATOM 0 H ASP A 11 -0.350 17.097 2.740 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.670 15.545 0.658 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.250 18.188 0.913 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.396 17.451 -0.670 1.00 0.00 H new ATOM 159 N ALA A 12 0.533 14.022 0.777 1.00 0.00 N ATOM 160 CA ALA A 12 1.582 13.138 0.275 1.00 0.00 C ATOM 161 C ALA A 12 1.124 11.670 0.239 1.00 0.00 C ATOM 162 O ALA A 12 0.190 11.297 0.943 1.00 0.00 O ATOM 163 CB ALA A 12 2.820 13.310 1.155 1.00 0.00 C ATOM 0 H ALA A 12 -0.145 13.550 1.375 1.00 0.00 H new ATOM 0 HA ALA A 12 1.819 13.410 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.615 12.657 0.796 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.155 14.347 1.114 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.574 13.049 2.184 1.00 0.00 H new ATOM 169 N PRO A 13 1.777 10.808 -0.568 1.00 0.00 N ATOM 170 CA PRO A 13 1.514 9.377 -0.527 1.00 0.00 C ATOM 171 C PRO A 13 2.080 8.752 0.754 1.00 0.00 C ATOM 172 O PRO A 13 2.980 9.310 1.385 1.00 0.00 O ATOM 173 CB PRO A 13 2.143 8.812 -1.803 1.00 0.00 C ATOM 174 CG PRO A 13 3.195 9.836 -2.232 1.00 0.00 C ATOM 175 CD PRO A 13 2.868 11.119 -1.471 1.00 0.00 C ATOM 0 HA PRO A 13 0.449 9.148 -0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.597 7.838 -1.618 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.393 8.672 -2.581 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.200 9.486 -1.994 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.162 10.002 -3.309 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.738 11.472 -0.918 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.584 11.915 -2.160 1.00 0.00 H new ATOM 183 N ALA A 14 1.584 7.559 1.100 1.00 0.00 N ATOM 184 CA ALA A 14 1.979 6.764 2.270 1.00 0.00 C ATOM 185 C ALA A 14 1.379 7.280 3.595 1.00 0.00 C ATOM 186 O ALA A 14 1.944 7.058 4.661 1.00 0.00 O ATOM 187 CB ALA A 14 3.495 6.555 2.311 1.00 0.00 C ATOM 0 H ALA A 14 0.862 7.099 0.546 1.00 0.00 H new ATOM 0 HA ALA A 14 1.534 5.776 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.757 5.963 3.188 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.814 6.030 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.994 7.522 2.364 1.00 0.00 H new ATOM 193 N GLU A 15 0.205 7.923 3.527 1.00 0.00 N ATOM 194 CA GLU A 15 -0.500 8.529 4.676 1.00 0.00 C ATOM 195 C GLU A 15 -1.887 7.920 4.954 1.00 0.00 C ATOM 196 O GLU A 15 -2.512 8.192 5.969 1.00 0.00 O ATOM 197 CB GLU A 15 -0.558 10.056 4.462 1.00 0.00 C ATOM 198 CG GLU A 15 0.258 10.824 5.522 1.00 0.00 C ATOM 199 CD GLU A 15 -0.369 10.819 6.930 1.00 0.00 C ATOM 200 OE1 GLU A 15 -1.594 11.052 7.032 1.00 0.00 O ATOM 201 OE2 GLU A 15 0.390 10.585 7.902 1.00 0.00 O ATOM 0 H GLU A 15 -0.299 8.042 2.648 1.00 0.00 H new ATOM 0 HA GLU A 15 0.066 8.303 5.579 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.178 10.297 3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.596 10.387 4.495 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.256 10.390 5.580 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.378 11.856 5.194 1.00 0.00 H new ATOM 208 N ASP A 16 -2.333 7.031 4.068 1.00 0.00 N ATOM 209 CA ASP A 16 -3.618 6.337 4.091 1.00 0.00 C ATOM 210 C ASP A 16 -3.595 5.131 3.148 1.00 0.00 C ATOM 211 O ASP A 16 -4.038 4.042 3.514 1.00 0.00 O ATOM 212 CB ASP A 16 -4.736 7.290 3.629 1.00 0.00 C ATOM 213 CG ASP A 16 -5.510 7.936 4.784 1.00 0.00 C ATOM 214 OD1 ASP A 16 -6.009 7.161 5.628 1.00 0.00 O ATOM 215 OD2 ASP A 16 -5.674 9.174 4.734 1.00 0.00 O ATOM 0 H ASP A 16 -1.769 6.759 3.263 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.803 6.002 5.111 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.300 8.075 3.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.434 6.739 2.999 1.00 0.00 H new ATOM 220 N LEU A 17 -3.033 5.310 1.941 1.00 0.00 N ATOM 221 CA LEU A 17 -2.910 4.244 0.945 1.00 0.00 C ATOM 222 C LEU A 17 -2.260 3.003 1.555 1.00 0.00 C ATOM 223 O LEU A 17 -2.745 1.904 1.332 1.00 0.00 O ATOM 224 CB LEU A 17 -2.139 4.749 -0.295 1.00 0.00 C ATOM 225 CG LEU A 17 -1.947 3.748 -1.465 1.00 0.00 C ATOM 226 CD1 LEU A 17 -1.031 2.558 -1.144 1.00 0.00 C ATOM 227 CD2 LEU A 17 -3.287 3.262 -2.063 1.00 0.00 C ATOM 0 H LEU A 17 -2.651 6.204 1.632 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.908 3.956 0.616 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.658 5.626 -0.682 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.153 5.080 0.032 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.428 4.333 -2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.955 1.911 -2.018 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.040 2.924 -0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.447 1.993 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.090 2.564 -2.877 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.871 2.762 -1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.846 4.116 -2.444 1.00 0.00 H new ATOM 239 N ALA A 18 -1.196 3.164 2.351 1.00 0.00 N ATOM 240 CA ALA A 18 -0.555 2.064 3.062 1.00 0.00 C ATOM 241 C ALA A 18 -1.564 1.189 3.817 1.00 0.00 C ATOM 242 O ALA A 18 -1.503 -0.029 3.681 1.00 0.00 O ATOM 243 CB ALA A 18 0.509 2.622 4.013 1.00 0.00 C ATOM 0 H ALA A 18 -0.757 4.069 2.517 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.080 1.417 2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.989 1.800 4.545 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.258 3.170 3.440 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.039 3.294 4.731 1.00 0.00 H new ATOM 249 N GLN A 19 -2.510 1.797 4.539 1.00 0.00 N ATOM 250 CA GLN A 19 -3.586 1.092 5.221 1.00 0.00 C ATOM 251 C GLN A 19 -4.467 0.308 4.239 1.00 0.00 C ATOM 252 O GLN A 19 -4.822 -0.832 4.512 1.00 0.00 O ATOM 253 CB GLN A 19 -4.446 2.091 6.024 1.00 0.00 C ATOM 254 CG GLN A 19 -4.907 1.478 7.351 1.00 0.00 C ATOM 255 CD GLN A 19 -3.820 1.495 8.425 1.00 0.00 C ATOM 256 OE1 GLN A 19 -2.631 1.564 8.163 1.00 0.00 O ATOM 257 NE2 GLN A 19 -4.197 1.431 9.686 1.00 0.00 N ATOM 0 H GLN A 19 -2.545 2.809 4.665 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.131 0.373 5.902 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.871 2.997 6.218 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.314 2.385 5.434 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.778 2.024 7.714 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -5.224 0.450 7.179 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.188 1.373 9.920 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -3.498 1.440 10.428 1.00 0.00 H new ATOM 266 N TYR A 20 -4.763 0.893 3.075 1.00 0.00 N ATOM 267 CA TYR A 20 -5.497 0.280 1.965 1.00 0.00 C ATOM 268 C TYR A 20 -4.744 -0.932 1.387 1.00 0.00 C ATOM 269 O TYR A 20 -5.304 -2.028 1.289 1.00 0.00 O ATOM 270 CB TYR A 20 -5.730 1.352 0.884 1.00 0.00 C ATOM 271 CG TYR A 20 -7.100 1.297 0.253 1.00 0.00 C ATOM 272 CD1 TYR A 20 -8.187 1.839 0.962 1.00 0.00 C ATOM 273 CD2 TYR A 20 -7.293 0.731 -1.023 1.00 0.00 C ATOM 274 CE1 TYR A 20 -9.467 1.815 0.399 1.00 0.00 C ATOM 275 CE2 TYR A 20 -8.575 0.699 -1.591 1.00 0.00 C ATOM 276 CZ TYR A 20 -9.670 1.238 -0.871 1.00 0.00 C ATOM 277 OH TYR A 20 -10.944 1.195 -1.359 1.00 0.00 O ATOM 0 H TYR A 20 -4.484 1.853 2.872 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.454 -0.093 2.330 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -5.584 2.338 1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.977 1.237 0.104 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -8.034 2.273 1.939 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -6.453 0.321 -1.564 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -10.301 2.239 0.938 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -8.726 0.267 -2.569 1.00 0.00 H new ATOM 0 HH TYR A 20 -10.941 0.773 -2.243 1.00 0.00 H new ATOM 287 N ALA A 21 -3.474 -0.741 1.040 1.00 0.00 N ATOM 288 CA ALA A 21 -2.591 -1.791 0.538 1.00 0.00 C ATOM 289 C ALA A 21 -2.398 -2.894 1.584 1.00 0.00 C ATOM 290 O ALA A 21 -2.287 -4.052 1.198 1.00 0.00 O ATOM 291 CB ALA A 21 -1.259 -1.183 0.110 1.00 0.00 C ATOM 0 H ALA A 21 -3.019 0.170 1.101 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.052 -2.256 -0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.603 -1.970 -0.264 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.430 -0.449 -0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.790 -0.696 0.965 1.00 0.00 H new ATOM 297 N ALA A 22 -2.390 -2.551 2.879 1.00 0.00 N ATOM 298 CA ALA A 22 -2.287 -3.456 4.019 1.00 0.00 C ATOM 299 C ALA A 22 -3.579 -4.244 4.222 1.00 0.00 C ATOM 300 O ALA A 22 -3.482 -5.458 4.335 1.00 0.00 O ATOM 301 CB ALA A 22 -1.954 -2.685 5.302 1.00 0.00 C ATOM 0 H ALA A 22 -2.460 -1.576 3.170 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.480 -4.156 3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.883 -3.382 6.137 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.003 -2.167 5.179 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.740 -1.957 5.503 1.00 0.00 H new ATOM 307 N ASP A 23 -4.751 -3.599 4.249 1.00 0.00 N ATOM 308 CA ASP A 23 -6.036 -4.289 4.320 1.00 0.00 C ATOM 309 C ASP A 23 -6.137 -5.297 3.178 1.00 0.00 C ATOM 310 O ASP A 23 -6.379 -6.482 3.416 1.00 0.00 O ATOM 311 CB ASP A 23 -7.202 -3.275 4.263 1.00 0.00 C ATOM 312 CG ASP A 23 -8.335 -3.583 5.254 1.00 0.00 C ATOM 313 OD1 ASP A 23 -8.021 -3.905 6.424 1.00 0.00 O ATOM 314 OD2 ASP A 23 -9.503 -3.464 4.825 1.00 0.00 O ATOM 0 H ASP A 23 -4.831 -2.582 4.222 1.00 0.00 H new ATOM 0 HA ASP A 23 -6.104 -4.822 5.269 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.814 -2.277 4.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.609 -3.259 3.252 1.00 0.00 H new ATOM 319 N LEU A 24 -5.850 -4.845 1.948 1.00 0.00 N ATOM 320 CA LEU A 24 -5.854 -5.726 0.783 1.00 0.00 C ATOM 321 C LEU A 24 -4.798 -6.826 0.880 1.00 0.00 C ATOM 322 O LEU A 24 -5.106 -7.964 0.542 1.00 0.00 O ATOM 323 CB LEU A 24 -5.716 -4.927 -0.524 1.00 0.00 C ATOM 324 CG LEU A 24 -6.961 -4.128 -0.954 1.00 0.00 C ATOM 325 CD1 LEU A 24 -6.838 -3.739 -2.438 1.00 0.00 C ATOM 326 CD2 LEU A 24 -8.277 -4.893 -0.727 1.00 0.00 C ATOM 0 H LEU A 24 -5.613 -3.875 1.740 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.823 -6.224 0.769 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.881 -4.234 -0.418 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.456 -5.619 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.999 -3.238 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -7.720 -3.174 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.948 -3.127 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.759 -4.641 -3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -9.116 -4.277 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.264 -5.819 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -8.384 -5.126 0.332 1.00 0.00 H new ATOM 338 N ARG A 25 -3.594 -6.532 1.387 1.00 0.00 N ATOM 339 CA ARG A 25 -2.577 -7.539 1.691 1.00 0.00 C ATOM 340 C ARG A 25 -3.061 -8.546 2.716 1.00 0.00 C ATOM 341 O ARG A 25 -2.928 -9.737 2.483 1.00 0.00 O ATOM 342 CB ARG A 25 -1.274 -6.868 2.162 1.00 0.00 C ATOM 343 CG ARG A 25 -0.199 -6.886 1.062 1.00 0.00 C ATOM 344 CD ARG A 25 0.900 -7.905 1.409 1.00 0.00 C ATOM 345 NE ARG A 25 1.548 -8.450 0.214 1.00 0.00 N ATOM 346 CZ ARG A 25 2.450 -7.859 -0.562 1.00 0.00 C ATOM 347 NH1 ARG A 25 2.876 -6.639 -0.319 1.00 0.00 N ATOM 348 NH2 ARG A 25 2.923 -8.506 -1.596 1.00 0.00 N ATOM 0 H ARG A 25 -3.299 -5.579 1.599 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.377 -8.086 0.770 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.479 -5.838 2.454 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.899 -7.382 3.047 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.653 -7.142 0.104 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.237 -5.893 0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.649 -7.427 2.040 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.467 -8.720 1.989 1.00 0.00 H new ATOM 0 HE ARG A 25 1.274 -9.395 -0.054 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.513 -6.122 0.482 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.569 -6.209 -0.931 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.599 -9.452 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.616 -8.065 -2.200 1.00 0.00 H new ATOM 362 N HIS A 26 -3.608 -8.108 3.844 1.00 0.00 N ATOM 363 CA HIS A 26 -4.095 -8.976 4.908 1.00 0.00 C ATOM 364 C HIS A 26 -5.176 -9.917 4.364 1.00 0.00 C ATOM 365 O HIS A 26 -5.061 -11.134 4.510 1.00 0.00 O ATOM 366 CB HIS A 26 -4.585 -8.108 6.069 1.00 0.00 C ATOM 367 CG HIS A 26 -4.737 -8.872 7.354 1.00 0.00 C ATOM 368 ND1 HIS A 26 -3.737 -9.126 8.264 1.00 0.00 N ATOM 369 CD2 HIS A 26 -5.893 -9.402 7.852 1.00 0.00 C ATOM 370 CE1 HIS A 26 -4.279 -9.791 9.293 1.00 0.00 C ATOM 371 NE2 HIS A 26 -5.599 -9.966 9.095 1.00 0.00 N ATOM 0 H HIS A 26 -3.728 -7.116 4.048 1.00 0.00 H new ATOM 0 HA HIS A 26 -3.295 -9.612 5.286 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -3.884 -7.287 6.222 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.544 -7.663 5.802 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.860 -9.387 7.371 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.734 -10.138 10.159 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -6.256 -10.421 9.729 1.00 0.00 H new ATOM 378 N TYR A 27 -6.130 -9.367 3.612 1.00 0.00 N ATOM 379 CA TYR A 27 -7.207 -10.092 2.930 1.00 0.00 C ATOM 380 C TYR A 27 -6.758 -10.944 1.721 1.00 0.00 C ATOM 381 O TYR A 27 -7.579 -11.314 0.881 1.00 0.00 O ATOM 382 CB TYR A 27 -8.304 -9.078 2.547 1.00 0.00 C ATOM 383 CG TYR A 27 -9.698 -9.469 2.996 1.00 0.00 C ATOM 384 CD1 TYR A 27 -10.122 -9.122 4.289 1.00 0.00 C ATOM 385 CD2 TYR A 27 -10.560 -10.152 2.119 1.00 0.00 C ATOM 386 CE1 TYR A 27 -11.425 -9.465 4.718 1.00 0.00 C ATOM 387 CE2 TYR A 27 -11.855 -10.489 2.536 1.00 0.00 C ATOM 388 CZ TYR A 27 -12.288 -10.150 3.836 1.00 0.00 C ATOM 389 OH TYR A 27 -13.526 -10.529 4.247 1.00 0.00 O ATOM 0 H TYR A 27 -6.177 -8.360 3.454 1.00 0.00 H new ATOM 0 HA TYR A 27 -7.594 -10.834 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -8.054 -8.109 2.979 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.305 -8.953 1.464 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.454 -8.594 4.954 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.225 -10.416 1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.757 -9.205 5.712 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.521 -11.008 1.863 1.00 0.00 H new ATOM 0 HH TYR A 27 -13.988 -10.988 3.514 1.00 0.00 H new ATOM 399 N ILE A 28 -5.473 -11.278 1.642 1.00 0.00 N ATOM 400 CA ILE A 28 -4.856 -12.064 0.565 1.00 0.00 C ATOM 401 C ILE A 28 -3.752 -12.957 1.124 1.00 0.00 C ATOM 402 O ILE A 28 -3.746 -14.161 0.878 1.00 0.00 O ATOM 403 CB ILE A 28 -4.412 -11.110 -0.576 1.00 0.00 C ATOM 404 CG1 ILE A 28 -5.124 -11.463 -1.895 1.00 0.00 C ATOM 405 CG2 ILE A 28 -2.893 -10.949 -0.770 1.00 0.00 C ATOM 406 CD1 ILE A 28 -5.179 -10.267 -2.859 1.00 0.00 C ATOM 0 H ILE A 28 -4.800 -10.999 2.355 1.00 0.00 H new ATOM 0 HA ILE A 28 -5.575 -12.752 0.121 1.00 0.00 H new ATOM 0 HB ILE A 28 -4.730 -10.121 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.605 -12.292 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -6.137 -11.802 -1.680 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.702 -10.261 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.449 -10.554 0.144 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -2.451 -11.919 -0.998 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -5.690 -10.562 -3.776 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -5.721 -9.446 -2.390 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -4.165 -9.944 -3.096 1.00 0.00 H new ATOM 417 N ASN A 29 -2.842 -12.395 1.933 1.00 0.00 N ATOM 418 CA ASN A 29 -1.762 -13.098 2.606 1.00 0.00 C ATOM 419 C ASN A 29 -2.291 -14.042 3.686 1.00 0.00 C ATOM 420 O ASN A 29 -1.602 -15.002 4.024 1.00 0.00 O ATOM 421 CB ASN A 29 -0.770 -12.092 3.236 1.00 0.00 C ATOM 422 CG ASN A 29 0.679 -12.311 2.848 1.00 0.00 C ATOM 423 OD1 ASN A 29 1.083 -13.346 2.356 1.00 0.00 O ATOM 424 ND2 ASN A 29 1.496 -11.308 3.072 1.00 0.00 N ATOM 0 H ASN A 29 -2.847 -11.396 2.139 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.245 -13.694 1.854 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.062 -11.083 2.946 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.855 -12.149 4.321 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.484 -11.392 2.832 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.143 -10.445 3.486 1.00 0.00 H new ATOM 431 N LEU A 30 -3.499 -13.800 4.222 1.00 0.00 N ATOM 432 CA LEU A 30 -4.116 -14.780 5.105 1.00 0.00 C ATOM 433 C LEU A 30 -4.744 -15.915 4.308 1.00 0.00 C ATOM 434 O LEU A 30 -4.500 -17.082 4.603 1.00 0.00 O ATOM 435 CB LEU A 30 -5.150 -14.106 6.012 1.00 0.00 C ATOM 436 CG LEU A 30 -4.516 -13.461 7.257 1.00 0.00 C ATOM 437 CD1 LEU A 30 -5.659 -12.978 8.145 1.00 0.00 C ATOM 438 CD2 LEU A 30 -3.651 -14.445 8.061 1.00 0.00 C ATOM 0 H LEU A 30 -4.048 -12.956 4.060 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.338 -15.211 5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -5.683 -13.343 5.444 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.888 -14.844 6.326 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.863 -12.650 6.934 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.251 -12.513 9.042 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.261 -12.250 7.600 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.283 -13.826 8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.230 -13.935 8.927 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.266 -15.281 8.395 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.843 -14.818 7.431 1.00 0.00 H new ATOM 450 N ILE A 31 -5.518 -15.570 3.280 1.00 0.00 N ATOM 451 CA ILE A 31 -6.240 -16.543 2.468 1.00 0.00 C ATOM 452 C ILE A 31 -5.267 -17.461 1.734 1.00 0.00 C ATOM 453 O ILE A 31 -5.454 -18.673 1.725 1.00 0.00 O ATOM 454 CB ILE A 31 -7.203 -15.832 1.495 1.00 0.00 C ATOM 455 CG1 ILE A 31 -8.069 -14.733 2.152 1.00 0.00 C ATOM 456 CG2 ILE A 31 -8.096 -16.881 0.815 1.00 0.00 C ATOM 457 CD1 ILE A 31 -8.643 -15.081 3.533 1.00 0.00 C ATOM 0 H ILE A 31 -5.661 -14.603 2.987 1.00 0.00 H new ATOM 0 HA ILE A 31 -6.843 -17.168 3.127 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.584 -15.314 0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -7.468 -13.828 2.245 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -8.897 -14.498 1.483 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -8.779 -16.385 0.126 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.474 -17.587 0.264 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -8.669 -17.416 1.572 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -9.234 -14.243 3.903 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -9.277 -15.964 3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -7.826 -15.284 4.226 1.00 0.00 H new ATOM 468 N THR A 32 -4.175 -16.919 1.171 1.00 0.00 N ATOM 469 CA THR A 32 -3.108 -17.714 0.541 1.00 0.00 C ATOM 470 C THR A 32 -2.543 -18.775 1.495 1.00 0.00 C ATOM 471 O THR A 32 -2.320 -19.916 1.099 1.00 0.00 O ATOM 472 CB THR A 32 -2.010 -16.789 -0.016 1.00 0.00 C ATOM 473 OG1 THR A 32 -1.419 -17.407 -1.123 1.00 0.00 O ATOM 474 CG2 THR A 32 -0.883 -16.442 0.955 1.00 0.00 C ATOM 0 H THR A 32 -4.007 -15.913 1.140 1.00 0.00 H new ATOM 0 HA THR A 32 -3.542 -18.261 -0.296 1.00 0.00 H new ATOM 0 HB THR A 32 -2.522 -15.856 -0.252 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.719 -16.826 -1.487 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.166 -15.787 0.461 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.297 -15.935 1.827 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.381 -17.356 1.272 1.00 0.00 H new ATOM 482 N ARG A 33 -2.413 -18.426 2.786 1.00 0.00 N ATOM 483 CA ARG A 33 -1.976 -19.292 3.887 1.00 0.00 C ATOM 484 C ARG A 33 -3.097 -20.170 4.464 1.00 0.00 C ATOM 485 O ARG A 33 -2.939 -20.712 5.555 1.00 0.00 O ATOM 486 CB ARG A 33 -1.273 -18.421 4.959 1.00 0.00 C ATOM 487 CG ARG A 33 0.255 -18.378 4.752 1.00 0.00 C ATOM 488 CD ARG A 33 1.034 -18.740 6.035 1.00 0.00 C ATOM 489 NE ARG A 33 2.208 -19.571 5.753 1.00 0.00 N ATOM 490 CZ ARG A 33 2.202 -20.864 5.433 1.00 0.00 C ATOM 491 NH1 ARG A 33 1.070 -21.547 5.358 1.00 0.00 N ATOM 492 NH2 ARG A 33 3.326 -21.489 5.183 1.00 0.00 N ATOM 0 H ARG A 33 -2.622 -17.480 3.104 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.262 -20.015 3.493 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.673 -17.408 4.923 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.494 -18.816 5.950 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.530 -19.070 3.956 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.546 -17.381 4.423 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.350 -17.825 6.536 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.373 -19.268 6.722 1.00 0.00 H new ATOM 0 HE ARG A 33 3.119 -19.115 5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.181 -21.084 5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.087 -22.537 5.111 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.212 -20.985 5.233 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.315 -22.479 4.938 1.00 0.00 H new ATOM 506 N GLN A 34 -4.183 -20.357 3.716 1.00 0.00 N ATOM 507 CA GLN A 34 -5.335 -21.158 4.132 1.00 0.00 C ATOM 508 C GLN A 34 -5.968 -21.959 2.983 1.00 0.00 C ATOM 509 O GLN A 34 -6.357 -23.103 3.199 1.00 0.00 O ATOM 510 CB GLN A 34 -6.378 -20.226 4.783 1.00 0.00 C ATOM 511 CG GLN A 34 -7.128 -20.903 5.942 1.00 0.00 C ATOM 512 CD GLN A 34 -7.893 -22.160 5.526 1.00 0.00 C ATOM 513 OE1 GLN A 34 -8.868 -22.114 4.794 1.00 0.00 O ATOM 514 NE2 GLN A 34 -7.443 -23.326 5.960 1.00 0.00 N ATOM 0 H GLN A 34 -4.290 -19.949 2.787 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.981 -21.899 4.849 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -5.880 -19.329 5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -7.096 -19.905 4.028 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -6.413 -21.165 6.722 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -7.828 -20.189 6.377 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.628 -23.362 6.572 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.911 -24.189 5.683 1.00 0.00 H new ATOM 523 N ARG A 35 -6.064 -21.359 1.787 1.00 0.00 N ATOM 524 CA ARG A 35 -6.618 -21.943 0.560 1.00 0.00 C ATOM 525 C ARG A 35 -5.744 -23.098 0.048 1.00 0.00 C ATOM 526 O ARG A 35 -5.145 -23.833 0.827 1.00 0.00 O ATOM 527 CB ARG A 35 -6.854 -20.800 -0.463 1.00 0.00 C ATOM 528 CG ARG A 35 -8.082 -21.064 -1.364 1.00 0.00 C ATOM 529 CD ARG A 35 -8.938 -19.809 -1.618 1.00 0.00 C ATOM 530 NE ARG A 35 -8.763 -19.236 -2.968 1.00 0.00 N ATOM 531 CZ ARG A 35 -9.518 -18.284 -3.507 1.00 0.00 C ATOM 532 NH1 ARG A 35 -10.501 -17.721 -2.844 1.00 0.00 N ATOM 533 NH2 ARG A 35 -9.347 -17.870 -4.737 1.00 0.00 N ATOM 0 H ARG A 35 -5.740 -20.403 1.644 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.585 -22.409 0.750 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -6.993 -19.860 0.071 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.967 -20.684 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.742 -21.462 -2.320 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.704 -21.831 -0.902 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -9.989 -20.061 -1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -8.686 -19.052 -0.876 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.998 -19.602 -3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.703 -18.012 -1.887 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.063 -16.993 -3.285 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.614 -18.280 -5.316 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.946 -17.137 -5.116 1.00 0.00 H new ATOM 547 N TYR A 36 -5.631 -23.248 -1.273 1.00 0.00 N ATOM 548 CA TYR A 36 -4.704 -24.171 -1.939 1.00 0.00 C ATOM 549 C TYR A 36 -3.298 -24.239 -1.289 1.00 0.00 C ATOM 550 O TYR A 36 -2.664 -25.283 -1.261 1.00 0.00 O ATOM 551 CB TYR A 36 -4.599 -23.749 -3.416 1.00 0.00 C ATOM 552 CG TYR A 36 -3.732 -22.515 -3.636 1.00 0.00 C ATOM 553 CD1 TYR A 36 -4.283 -21.218 -3.554 1.00 0.00 C ATOM 554 CD2 TYR A 36 -2.348 -22.673 -3.829 1.00 0.00 C ATOM 555 CE1 TYR A 36 -3.450 -20.086 -3.665 1.00 0.00 C ATOM 556 CE2 TYR A 36 -1.513 -21.548 -3.930 1.00 0.00 C ATOM 557 CZ TYR A 36 -2.057 -20.254 -3.860 1.00 0.00 C ATOM 558 OH TYR A 36 -1.248 -19.177 -4.015 1.00 0.00 O ATOM 0 H TYR A 36 -6.199 -22.715 -1.931 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.107 -25.179 -1.838 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -4.191 -24.578 -3.994 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -5.600 -23.554 -3.802 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.345 -21.093 -3.406 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.925 -23.664 -3.900 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.872 -19.094 -3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.449 -21.678 -4.062 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.323 -19.477 -4.137 1.00 0.00 H new HETATM 568 N NH2 A 37 -2.781 -23.147 -0.740 1.00 0.00 N TER 571 NH2 A 37