USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 288 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.122 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.169 X(o=-0.17,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.0644 K(o=-0.064,f=-1.2!) USER MOD Single : A 32 THR OG1 : rot -84:sc= 1.2 USER MOD Single : A 34 GLN : amide:sc=-0.00721 K(o=-0.0072,f=-0.81) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -8.296 11.627 -28.335 1.00 0.00 N ATOM 2 CA TYR A 1 -8.292 11.902 -26.886 1.00 0.00 C ATOM 3 C TYR A 1 -7.973 13.382 -26.630 1.00 0.00 C ATOM 4 O TYR A 1 -6.801 13.738 -26.546 1.00 0.00 O ATOM 5 CB TYR A 1 -7.310 10.973 -26.144 1.00 0.00 C ATOM 6 CG TYR A 1 -7.954 9.774 -25.471 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.828 8.912 -26.177 1.00 0.00 C ATOM 8 CD2 TYR A 1 -7.665 9.517 -24.114 1.00 0.00 C ATOM 9 CE1 TYR A 1 -9.410 7.814 -25.517 1.00 0.00 C ATOM 10 CE2 TYR A 1 -8.248 8.420 -23.455 1.00 0.00 C ATOM 11 CZ TYR A 1 -9.127 7.560 -24.163 1.00 0.00 C ATOM 12 OH TYR A 1 -9.705 6.511 -23.520 1.00 0.00 O ATOM 0 H1 TYR A 1 -8.513 10.623 -28.497 1.00 0.00 H new ATOM 0 H2 TYR A 1 -9.017 12.216 -28.798 1.00 0.00 H new ATOM 0 H3 TYR A 1 -7.361 11.848 -28.733 1.00 0.00 H new ATOM 0 HA TYR A 1 -9.287 11.695 -26.491 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -6.563 10.616 -26.853 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.781 11.555 -25.389 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -9.047 9.097 -27.218 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -6.991 10.168 -23.577 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -10.080 7.160 -26.055 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -8.028 8.233 -22.414 1.00 0.00 H new ATOM 0 HH TYR A 1 -9.395 6.486 -22.591 1.00 0.00 H new ATOM 24 N PRO A 2 -8.988 14.268 -26.533 1.00 0.00 N ATOM 25 CA PRO A 2 -8.811 15.696 -26.251 1.00 0.00 C ATOM 26 C PRO A 2 -8.522 15.976 -24.753 1.00 0.00 C ATOM 27 O PRO A 2 -9.198 16.768 -24.111 1.00 0.00 O ATOM 28 CB PRO A 2 -10.088 16.366 -26.779 1.00 0.00 C ATOM 29 CG PRO A 2 -11.161 15.279 -26.705 1.00 0.00 C ATOM 30 CD PRO A 2 -10.398 13.951 -26.733 1.00 0.00 C ATOM 0 HA PRO A 2 -7.930 16.107 -26.745 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.359 17.231 -26.174 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.955 16.721 -27.801 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -11.753 15.373 -25.795 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.853 15.352 -27.544 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.758 13.282 -25.951 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.548 13.440 -27.684 1.00 0.00 H new ATOM 38 N ALA A 3 -7.509 15.296 -24.205 1.00 0.00 N ATOM 39 CA ALA A 3 -7.035 15.448 -22.828 1.00 0.00 C ATOM 40 C ALA A 3 -5.605 14.895 -22.718 1.00 0.00 C ATOM 41 O ALA A 3 -5.303 13.880 -23.333 1.00 0.00 O ATOM 42 CB ALA A 3 -7.973 14.676 -21.892 1.00 0.00 C ATOM 0 H ALA A 3 -6.978 14.600 -24.729 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.029 16.501 -22.546 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.629 14.783 -20.863 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.984 15.075 -21.980 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.974 13.621 -22.167 1.00 0.00 H new ATOM 48 N LYS A 4 -4.755 15.563 -21.920 1.00 0.00 N ATOM 49 CA LYS A 4 -3.315 15.307 -21.685 1.00 0.00 C ATOM 50 C LYS A 4 -2.643 16.497 -20.965 1.00 0.00 C ATOM 51 O LYS A 4 -2.058 16.277 -19.907 1.00 0.00 O ATOM 52 CB LYS A 4 -2.528 14.956 -22.973 1.00 0.00 C ATOM 53 CG LYS A 4 -2.166 13.469 -23.083 1.00 0.00 C ATOM 54 CD LYS A 4 -1.219 13.207 -24.270 1.00 0.00 C ATOM 55 CE LYS A 4 -1.619 11.933 -25.036 1.00 0.00 C ATOM 56 NZ LYS A 4 -0.471 11.330 -25.760 1.00 0.00 N ATOM 0 H LYS A 4 -5.079 16.362 -21.376 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.279 14.427 -21.042 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.121 15.243 -23.841 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.613 15.548 -23.003 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.693 13.139 -22.158 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.075 12.880 -23.204 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.236 14.061 -24.947 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.196 13.109 -23.907 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.029 11.204 -24.337 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.410 12.172 -25.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.787 10.475 -26.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.095 12.015 -26.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.274 11.077 -25.080 1.00 0.00 H new ATOM 70 N PRO A 5 -2.685 17.731 -21.514 1.00 0.00 N ATOM 71 CA PRO A 5 -2.099 18.901 -20.865 1.00 0.00 C ATOM 72 C PRO A 5 -2.994 19.396 -19.712 1.00 0.00 C ATOM 73 O PRO A 5 -3.879 20.221 -19.915 1.00 0.00 O ATOM 74 CB PRO A 5 -1.912 19.942 -21.976 1.00 0.00 C ATOM 75 CG PRO A 5 -2.959 19.588 -23.027 1.00 0.00 C ATOM 76 CD PRO A 5 -3.296 18.116 -22.782 1.00 0.00 C ATOM 0 HA PRO A 5 -1.140 18.679 -20.396 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -2.058 20.954 -21.598 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.905 19.900 -22.392 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.844 20.216 -22.927 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.572 19.740 -24.035 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.376 17.971 -22.747 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.917 17.496 -23.594 1.00 0.00 H new ATOM 84 N GLU A 6 -2.752 18.875 -18.507 1.00 0.00 N ATOM 85 CA GLU A 6 -3.428 19.269 -17.275 1.00 0.00 C ATOM 86 C GLU A 6 -2.403 19.332 -16.128 1.00 0.00 C ATOM 87 O GLU A 6 -1.444 18.563 -16.098 1.00 0.00 O ATOM 88 CB GLU A 6 -4.586 18.293 -16.948 1.00 0.00 C ATOM 89 CG GLU A 6 -5.953 19.003 -16.906 1.00 0.00 C ATOM 90 CD GLU A 6 -7.082 18.100 -16.352 1.00 0.00 C ATOM 91 OE1 GLU A 6 -7.502 17.153 -17.058 1.00 0.00 O ATOM 92 OE2 GLU A 6 -7.531 18.353 -15.207 1.00 0.00 O ATOM 0 H GLU A 6 -2.057 18.143 -18.360 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.867 20.258 -17.404 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.613 17.501 -17.696 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.396 17.817 -15.986 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.874 19.898 -16.288 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.217 19.332 -17.911 1.00 0.00 H new ATOM 99 N ALA A 7 -2.597 20.264 -15.179 1.00 0.00 N ATOM 100 CA ALA A 7 -1.766 20.380 -13.989 1.00 0.00 C ATOM 101 C ALA A 7 -2.297 19.487 -12.845 1.00 0.00 C ATOM 102 O ALA A 7 -3.501 19.239 -12.769 1.00 0.00 O ATOM 103 CB ALA A 7 -1.721 21.857 -13.583 1.00 0.00 C ATOM 0 H ALA A 7 -3.343 20.958 -15.225 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.756 20.030 -14.203 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.103 21.971 -12.692 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.296 22.445 -14.397 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.731 22.207 -13.371 1.00 0.00 H new ATOM 109 N PRO A 8 -1.429 19.032 -11.915 1.00 0.00 N ATOM 110 CA PRO A 8 -1.842 18.224 -10.772 1.00 0.00 C ATOM 111 C PRO A 8 -2.599 19.072 -9.735 1.00 0.00 C ATOM 112 O PRO A 8 -2.012 19.915 -9.066 1.00 0.00 O ATOM 113 CB PRO A 8 -0.560 17.597 -10.216 1.00 0.00 C ATOM 114 CG PRO A 8 0.572 18.511 -10.687 1.00 0.00 C ATOM 115 CD PRO A 8 0.006 19.281 -11.883 1.00 0.00 C ATOM 0 HA PRO A 8 -2.547 17.443 -11.057 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.591 17.537 -9.128 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.426 16.581 -10.587 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.883 19.191 -9.894 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.450 17.932 -10.973 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.209 20.347 -11.785 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.475 18.951 -12.810 1.00 0.00 H new ATOM 123 N GLY A 9 -3.911 18.835 -9.624 1.00 0.00 N ATOM 124 CA GLY A 9 -4.819 19.510 -8.695 1.00 0.00 C ATOM 125 C GLY A 9 -5.422 18.525 -7.694 1.00 0.00 C ATOM 126 O GLY A 9 -6.438 17.898 -7.987 1.00 0.00 O ATOM 0 H GLY A 9 -4.386 18.141 -10.202 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.280 20.292 -8.160 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.617 19.999 -9.254 1.00 0.00 H new ATOM 130 N GLU A 10 -4.773 18.365 -6.532 1.00 0.00 N ATOM 131 CA GLU A 10 -5.201 17.435 -5.481 1.00 0.00 C ATOM 132 C GLU A 10 -4.903 18.015 -4.087 1.00 0.00 C ATOM 133 O GLU A 10 -3.765 17.986 -3.624 1.00 0.00 O ATOM 134 CB GLU A 10 -4.551 16.054 -5.711 1.00 0.00 C ATOM 135 CG GLU A 10 -5.572 14.910 -5.656 1.00 0.00 C ATOM 136 CD GLU A 10 -5.932 14.530 -4.213 1.00 0.00 C ATOM 137 OE1 GLU A 10 -5.034 14.006 -3.515 1.00 0.00 O ATOM 138 OE2 GLU A 10 -7.099 14.770 -3.834 1.00 0.00 O ATOM 0 H GLU A 10 -3.928 18.884 -6.294 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.281 17.297 -5.529 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.053 16.047 -6.681 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.782 15.887 -4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.476 15.205 -6.190 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.168 14.038 -6.171 1.00 0.00 H new ATOM 145 N ASP A 11 -5.926 18.587 -3.435 1.00 0.00 N ATOM 146 CA ASP A 11 -5.861 19.267 -2.144 1.00 0.00 C ATOM 147 C ASP A 11 -6.897 18.699 -1.156 1.00 0.00 C ATOM 148 O ASP A 11 -7.981 19.252 -0.950 1.00 0.00 O ATOM 149 CB ASP A 11 -5.979 20.793 -2.334 1.00 0.00 C ATOM 150 CG ASP A 11 -7.078 21.285 -3.299 1.00 0.00 C ATOM 151 OD1 ASP A 11 -7.980 20.489 -3.662 1.00 0.00 O ATOM 152 OD2 ASP A 11 -6.988 22.470 -3.706 1.00 0.00 O ATOM 0 H ASP A 11 -6.870 18.584 -3.820 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.886 19.077 -1.695 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.155 21.245 -1.358 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -5.019 21.167 -2.691 1.00 0.00 H new ATOM 157 N ALA A 12 -6.542 17.593 -0.494 1.00 0.00 N ATOM 158 CA ALA A 12 -7.381 16.941 0.505 1.00 0.00 C ATOM 159 C ALA A 12 -6.850 17.255 1.909 1.00 0.00 C ATOM 160 O ALA A 12 -5.850 16.684 2.350 1.00 0.00 O ATOM 161 CB ALA A 12 -7.473 15.442 0.216 1.00 0.00 C ATOM 0 H ALA A 12 -5.650 17.122 -0.643 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.398 17.329 0.456 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.102 14.964 0.968 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.908 15.288 -0.772 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.475 15.004 0.246 1.00 0.00 H new ATOM 167 N SER A 13 -7.503 18.203 2.600 1.00 0.00 N ATOM 168 CA SER A 13 -7.203 18.603 3.966 1.00 0.00 C ATOM 169 C SER A 13 -7.257 17.409 4.951 1.00 0.00 C ATOM 170 O SER A 13 -7.822 16.350 4.630 1.00 0.00 O ATOM 171 CB SER A 13 -8.158 19.738 4.386 1.00 0.00 C ATOM 172 OG SER A 13 -8.972 20.259 3.341 1.00 0.00 O ATOM 0 H SER A 13 -8.282 18.726 2.199 1.00 0.00 H new ATOM 0 HA SER A 13 -6.178 18.972 4.003 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.806 19.371 5.182 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.567 20.552 4.806 1.00 0.00 H new ATOM 0 HG SER A 13 -9.545 20.970 3.696 1.00 0.00 H new ATOM 178 N PRO A 14 -6.688 17.553 6.168 1.00 0.00 N ATOM 179 CA PRO A 14 -6.805 16.538 7.212 1.00 0.00 C ATOM 180 C PRO A 14 -8.249 16.473 7.739 1.00 0.00 C ATOM 181 O PRO A 14 -9.146 17.070 7.151 1.00 0.00 O ATOM 182 CB PRO A 14 -5.774 16.930 8.270 1.00 0.00 C ATOM 183 CG PRO A 14 -5.596 18.440 8.107 1.00 0.00 C ATOM 184 CD PRO A 14 -6.065 18.760 6.690 1.00 0.00 C ATOM 0 HA PRO A 14 -6.601 15.528 6.856 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.122 16.679 9.272 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.832 16.403 8.118 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.183 18.986 8.846 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.555 18.729 8.250 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.773 19.589 6.696 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.225 19.063 6.064 1.00 0.00 H new ATOM 192 N GLU A 15 -8.494 15.704 8.812 1.00 0.00 N ATOM 193 CA GLU A 15 -9.821 15.526 9.446 1.00 0.00 C ATOM 194 C GLU A 15 -10.946 15.091 8.470 1.00 0.00 C ATOM 195 O GLU A 15 -12.128 15.175 8.786 1.00 0.00 O ATOM 196 CB GLU A 15 -10.171 16.714 10.377 1.00 0.00 C ATOM 197 CG GLU A 15 -10.229 18.122 9.742 1.00 0.00 C ATOM 198 CD GLU A 15 -10.631 19.243 10.735 1.00 0.00 C ATOM 199 OE1 GLU A 15 -9.747 19.617 11.536 1.00 0.00 O ATOM 200 OE2 GLU A 15 -11.776 19.764 10.691 1.00 0.00 O ATOM 0 H GLU A 15 -7.759 15.173 9.279 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.742 14.657 10.099 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.140 16.510 10.833 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.437 16.738 11.183 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.253 18.359 9.318 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -10.941 18.109 8.917 1.00 0.00 H new ATOM 207 N GLU A 16 -10.565 14.569 7.298 1.00 0.00 N ATOM 208 CA GLU A 16 -11.432 14.171 6.185 1.00 0.00 C ATOM 209 C GLU A 16 -10.696 13.237 5.212 1.00 0.00 C ATOM 210 O GLU A 16 -11.288 12.257 4.769 1.00 0.00 O ATOM 211 CB GLU A 16 -11.965 15.405 5.419 1.00 0.00 C ATOM 212 CG GLU A 16 -13.467 15.675 5.653 1.00 0.00 C ATOM 213 CD GLU A 16 -14.153 16.280 4.409 1.00 0.00 C ATOM 214 OE1 GLU A 16 -13.610 17.263 3.852 1.00 0.00 O ATOM 215 OE2 GLU A 16 -15.217 15.747 3.996 1.00 0.00 O ATOM 0 H GLU A 16 -9.580 14.403 7.090 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.277 13.634 6.615 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.395 16.284 5.721 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.792 15.263 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.964 14.743 5.922 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.585 16.355 6.497 1.00 0.00 H new ATOM 222 N LEU A 17 -9.401 13.448 4.911 1.00 0.00 N ATOM 223 CA LEU A 17 -8.629 12.559 4.043 1.00 0.00 C ATOM 224 C LEU A 17 -8.629 11.121 4.587 1.00 0.00 C ATOM 225 O LEU A 17 -9.108 10.201 3.926 1.00 0.00 O ATOM 226 CB LEU A 17 -7.235 13.189 3.822 1.00 0.00 C ATOM 227 CG LEU A 17 -6.064 12.209 3.655 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.302 11.098 2.618 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.785 12.966 3.300 1.00 0.00 C ATOM 0 H LEU A 17 -8.867 14.241 5.266 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.087 12.461 3.059 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.282 13.821 2.935 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.017 13.842 4.667 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.967 11.712 4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.424 10.454 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.169 10.507 2.911 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.481 11.545 1.640 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.964 12.259 3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.931 13.508 2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.547 13.672 4.096 1.00 0.00 H new ATOM 241 N SER A 18 -8.117 10.906 5.803 1.00 0.00 N ATOM 242 CA SER A 18 -8.025 9.562 6.394 1.00 0.00 C ATOM 243 C SER A 18 -9.404 8.915 6.603 1.00 0.00 C ATOM 244 O SER A 18 -9.519 7.695 6.681 1.00 0.00 O ATOM 245 CB SER A 18 -7.261 9.615 7.723 1.00 0.00 C ATOM 246 OG SER A 18 -6.616 8.375 7.929 1.00 0.00 O ATOM 0 H SER A 18 -7.757 11.649 6.402 1.00 0.00 H new ATOM 0 HA SER A 18 -7.480 8.939 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.529 10.422 7.705 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.947 9.824 8.544 1.00 0.00 H new ATOM 0 HG SER A 18 -6.123 8.399 8.776 1.00 0.00 H new ATOM 252 N ARG A 19 -10.468 9.737 6.625 1.00 0.00 N ATOM 253 CA ARG A 19 -11.872 9.320 6.672 1.00 0.00 C ATOM 254 C ARG A 19 -12.235 8.446 5.459 1.00 0.00 C ATOM 255 O ARG A 19 -12.999 7.495 5.612 1.00 0.00 O ATOM 256 CB ARG A 19 -12.749 10.584 6.736 1.00 0.00 C ATOM 257 CG ARG A 19 -13.955 10.529 7.681 1.00 0.00 C ATOM 258 CD ARG A 19 -15.302 10.469 6.946 1.00 0.00 C ATOM 259 NE ARG A 19 -15.743 9.082 6.734 1.00 0.00 N ATOM 260 CZ ARG A 19 -16.686 8.665 5.907 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.252 9.473 5.038 1.00 0.00 N ATOM 262 NH2 ARG A 19 -17.075 7.409 5.937 1.00 0.00 N ATOM 0 H ARG A 19 -10.364 10.752 6.610 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.046 8.709 7.558 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.119 11.422 7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.112 10.799 5.731 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -13.862 9.656 8.326 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -13.941 11.406 8.328 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -16.055 11.007 7.522 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.215 10.975 5.984 1.00 0.00 H new ATOM 0 HE ARG A 19 -15.270 8.365 7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -16.966 10.451 4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -17.977 9.122 4.413 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.649 6.759 6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -17.803 7.085 5.300 1.00 0.00 H new ATOM 276 N TYR A 20 -11.636 8.732 4.300 1.00 0.00 N ATOM 277 CA TYR A 20 -11.746 7.912 3.094 1.00 0.00 C ATOM 278 C TYR A 20 -11.046 6.570 3.294 1.00 0.00 C ATOM 279 O TYR A 20 -11.674 5.538 3.112 1.00 0.00 O ATOM 280 CB TYR A 20 -11.159 8.638 1.869 1.00 0.00 C ATOM 281 CG TYR A 20 -11.565 10.097 1.725 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.874 10.506 2.042 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.612 11.043 1.301 1.00 0.00 C ATOM 284 CE1 TYR A 20 -13.216 11.866 1.982 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.958 12.404 1.214 1.00 0.00 C ATOM 286 CZ TYR A 20 -12.262 12.816 1.567 1.00 0.00 C ATOM 287 OH TYR A 20 -12.629 14.120 1.466 1.00 0.00 O ATOM 0 H TYR A 20 -11.050 9.557 4.173 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.805 7.735 2.908 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -10.072 8.583 1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.462 8.103 0.969 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.614 9.774 2.331 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.613 10.723 1.042 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -14.211 12.184 2.254 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -10.231 13.129 0.879 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.862 14.654 1.170 1.00 0.00 H new ATOM 297 N TYR A 21 -9.780 6.593 3.733 1.00 0.00 N ATOM 298 CA TYR A 21 -8.975 5.398 3.998 1.00 0.00 C ATOM 299 C TYR A 21 -9.678 4.465 4.984 1.00 0.00 C ATOM 300 O TYR A 21 -9.797 3.277 4.716 1.00 0.00 O ATOM 301 CB TYR A 21 -7.584 5.801 4.523 1.00 0.00 C ATOM 302 CG TYR A 21 -6.466 4.847 4.122 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.474 3.500 4.546 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.409 5.315 3.313 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.445 2.624 4.148 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.372 4.446 2.921 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.395 3.099 3.333 1.00 0.00 C ATOM 308 OH TYR A 21 -3.410 2.256 2.935 1.00 0.00 O ATOM 0 H TYR A 21 -9.279 7.462 3.917 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.851 4.855 3.061 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.344 6.799 4.156 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.622 5.862 5.611 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.272 3.140 5.178 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.395 6.346 2.992 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.459 1.592 4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.562 4.811 2.307 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.767 2.743 2.379 1.00 0.00 H new ATOM 318 N ALA A 22 -10.185 4.999 6.098 1.00 0.00 N ATOM 319 CA ALA A 22 -10.921 4.240 7.107 1.00 0.00 C ATOM 320 C ALA A 22 -12.186 3.564 6.537 1.00 0.00 C ATOM 321 O ALA A 22 -12.507 2.443 6.924 1.00 0.00 O ATOM 322 CB ALA A 22 -11.268 5.178 8.271 1.00 0.00 C ATOM 0 H ALA A 22 -10.093 5.989 6.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.285 3.428 7.460 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.818 4.625 9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.350 5.576 8.704 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.883 6.000 7.905 1.00 0.00 H new ATOM 328 N SER A 23 -12.881 4.234 5.608 1.00 0.00 N ATOM 329 CA SER A 23 -14.029 3.678 4.886 1.00 0.00 C ATOM 330 C SER A 23 -13.594 2.638 3.848 1.00 0.00 C ATOM 331 O SER A 23 -14.160 1.546 3.783 1.00 0.00 O ATOM 332 CB SER A 23 -14.824 4.812 4.221 1.00 0.00 C ATOM 333 OG SER A 23 -16.209 4.679 4.485 1.00 0.00 O ATOM 0 H SER A 23 -12.657 5.191 5.334 1.00 0.00 H new ATOM 0 HA SER A 23 -14.669 3.167 5.605 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.470 5.775 4.590 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.652 4.800 3.145 1.00 0.00 H new ATOM 0 HG SER A 23 -16.696 5.412 4.054 1.00 0.00 H new ATOM 339 N LEU A 24 -12.558 2.928 3.050 1.00 0.00 N ATOM 340 CA LEU A 24 -11.991 2.024 2.059 1.00 0.00 C ATOM 341 C LEU A 24 -11.422 0.758 2.718 1.00 0.00 C ATOM 342 O LEU A 24 -11.583 -0.346 2.190 1.00 0.00 O ATOM 343 CB LEU A 24 -10.942 2.781 1.210 1.00 0.00 C ATOM 344 CG LEU A 24 -11.036 2.561 -0.310 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.702 1.123 -0.715 1.00 0.00 C ATOM 346 CD2 LEU A 24 -12.410 2.964 -0.865 1.00 0.00 C ATOM 0 H LEU A 24 -12.081 3.829 3.083 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.779 1.682 1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.038 3.848 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.948 2.482 1.542 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.284 3.214 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.783 1.022 -1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -9.685 0.884 -0.404 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.399 0.438 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -12.432 2.792 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.185 2.366 -0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -12.589 4.020 -0.662 1.00 0.00 H new ATOM 358 N ARG A 25 -10.871 0.895 3.930 1.00 0.00 N ATOM 359 CA ARG A 25 -10.447 -0.205 4.796 1.00 0.00 C ATOM 360 C ARG A 25 -11.587 -1.156 5.140 1.00 0.00 C ATOM 361 O ARG A 25 -11.301 -2.273 5.535 1.00 0.00 O ATOM 362 CB ARG A 25 -9.754 0.328 6.052 1.00 0.00 C ATOM 363 CG ARG A 25 -9.043 -0.751 6.900 1.00 0.00 C ATOM 364 CD ARG A 25 -9.679 -0.961 8.287 1.00 0.00 C ATOM 365 NE ARG A 25 -11.067 -1.457 8.203 1.00 0.00 N ATOM 366 CZ ARG A 25 -12.004 -1.346 9.137 1.00 0.00 C ATOM 367 NH1 ARG A 25 -11.755 -0.784 10.296 1.00 0.00 N ATOM 368 NH2 ARG A 25 -13.216 -1.815 8.928 1.00 0.00 N ATOM 0 H ARG A 25 -10.703 1.810 4.348 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.723 -0.794 4.234 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.022 1.080 5.756 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.494 0.831 6.674 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.056 -1.696 6.356 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.997 -0.471 7.027 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.077 -1.670 8.856 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.666 -0.019 8.836 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.333 -1.933 7.341 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.824 -0.420 10.497 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.493 -0.711 10.997 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.442 -2.268 8.043 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.929 -1.725 9.651 1.00 0.00 H new ATOM 382 N HIS A 26 -12.858 -0.758 5.038 1.00 0.00 N ATOM 383 CA HIS A 26 -13.989 -1.659 5.244 1.00 0.00 C ATOM 384 C HIS A 26 -14.095 -2.673 4.116 1.00 0.00 C ATOM 385 O HIS A 26 -13.999 -3.882 4.348 1.00 0.00 O ATOM 386 CB HIS A 26 -15.276 -0.847 5.393 1.00 0.00 C ATOM 387 CG HIS A 26 -16.403 -1.656 5.971 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.869 -1.588 7.265 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.129 -2.603 5.319 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.836 -2.518 7.383 1.00 0.00 C ATOM 391 NE2 HIS A 26 -18.027 -3.152 6.231 1.00 0.00 N ATOM 0 H HIS A 26 -13.129 0.199 4.810 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.829 -2.222 6.163 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -15.086 0.015 6.033 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.573 -0.461 4.418 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.027 -2.880 4.280 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.383 -2.721 8.292 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.701 -3.896 6.050 1.00 0.00 H new ATOM 398 N TYR A 27 -14.250 -2.185 2.882 1.00 0.00 N ATOM 399 CA TYR A 27 -14.273 -3.029 1.680 1.00 0.00 C ATOM 400 C TYR A 27 -13.006 -3.882 1.583 1.00 0.00 C ATOM 401 O TYR A 27 -13.088 -5.092 1.451 1.00 0.00 O ATOM 402 CB TYR A 27 -14.454 -2.143 0.444 1.00 0.00 C ATOM 403 CG TYR A 27 -14.699 -2.923 -0.843 1.00 0.00 C ATOM 404 CD1 TYR A 27 -15.943 -3.548 -1.060 1.00 0.00 C ATOM 405 CD2 TYR A 27 -13.681 -3.029 -1.812 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.164 -4.288 -2.238 1.00 0.00 C ATOM 407 CE2 TYR A 27 -13.896 -3.768 -2.990 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.138 -4.405 -3.196 1.00 0.00 C ATOM 409 OH TYR A 27 -15.338 -5.167 -4.303 1.00 0.00 O ATOM 0 H TYR A 27 -14.364 -1.190 2.686 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.114 -3.720 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.292 -1.467 0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.565 -1.524 0.319 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -16.727 -3.460 -0.323 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -12.731 -2.541 -1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.118 -4.765 -2.406 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.115 -3.847 -3.732 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.536 -5.144 -4.865 1.00 0.00 H new ATOM 419 N LEU A 28 -11.827 -3.273 1.764 1.00 0.00 N ATOM 420 CA LEU A 28 -10.557 -4.001 1.783 1.00 0.00 C ATOM 421 C LEU A 28 -10.474 -5.067 2.916 1.00 0.00 C ATOM 422 O LEU A 28 -9.705 -6.027 2.816 1.00 0.00 O ATOM 423 CB LEU A 28 -9.398 -2.982 1.644 1.00 0.00 C ATOM 424 CG LEU A 28 -8.332 -3.036 2.746 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.290 -4.135 2.476 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.636 -1.680 2.973 1.00 0.00 C ATOM 0 H LEU A 28 -11.729 -2.267 1.901 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.465 -4.655 0.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.910 -3.143 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.822 -1.978 1.622 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.866 -3.283 3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.552 -4.142 3.278 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.787 -5.104 2.432 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.792 -3.939 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.893 -1.780 3.764 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.146 -1.364 2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.377 -0.935 3.264 1.00 0.00 H new ATOM 438 N ASN A 29 -11.311 -4.990 3.953 1.00 0.00 N ATOM 439 CA ASN A 29 -11.398 -5.982 5.029 1.00 0.00 C ATOM 440 C ASN A 29 -12.157 -7.238 4.571 1.00 0.00 C ATOM 441 O ASN A 29 -11.642 -8.354 4.634 1.00 0.00 O ATOM 442 CB ASN A 29 -12.079 -5.363 6.263 1.00 0.00 C ATOM 443 CG ASN A 29 -11.383 -5.635 7.587 1.00 0.00 C ATOM 444 OD1 ASN A 29 -10.457 -6.418 7.711 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.823 -4.978 8.629 1.00 0.00 N ATOM 0 H ASN A 29 -11.965 -4.216 4.071 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.385 -6.284 5.295 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.145 -4.284 6.120 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -13.100 -5.740 6.323 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.391 -5.122 9.542 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.598 -4.322 8.529 1.00 0.00 H new ATOM 452 N LEU A 30 -13.394 -7.051 4.093 1.00 0.00 N ATOM 453 CA LEU A 30 -14.210 -8.159 3.573 1.00 0.00 C ATOM 454 C LEU A 30 -13.687 -8.716 2.239 1.00 0.00 C ATOM 455 O LEU A 30 -14.090 -9.796 1.836 1.00 0.00 O ATOM 456 CB LEU A 30 -15.698 -7.758 3.559 1.00 0.00 C ATOM 457 CG LEU A 30 -16.025 -6.548 2.659 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.751 -6.932 1.366 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.843 -5.510 3.424 1.00 0.00 C ATOM 0 H LEU A 30 -13.854 -6.141 4.055 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.118 -9.006 4.253 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.288 -8.612 3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -16.010 -7.532 4.579 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.065 -6.121 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -16.950 -6.035 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.127 -7.612 0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.693 -7.423 1.610 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.062 -4.666 2.770 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.777 -5.959 3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.275 -5.163 4.287 1.00 0.00 H new ATOM 471 N VAL A 31 -12.747 -8.010 1.601 1.00 0.00 N ATOM 472 CA VAL A 31 -11.999 -8.451 0.421 1.00 0.00 C ATOM 473 C VAL A 31 -10.750 -9.252 0.785 1.00 0.00 C ATOM 474 O VAL A 31 -10.453 -10.242 0.122 1.00 0.00 O ATOM 475 CB VAL A 31 -11.686 -7.247 -0.480 1.00 0.00 C ATOM 476 CG1 VAL A 31 -10.685 -7.535 -1.606 1.00 0.00 C ATOM 477 CG2 VAL A 31 -12.974 -6.689 -1.107 1.00 0.00 C ATOM 0 H VAL A 31 -12.476 -7.076 1.907 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.628 -9.141 -0.142 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.221 -6.519 0.184 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.524 -6.629 -2.191 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -9.738 -7.862 -1.176 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.080 -8.319 -2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -12.730 -5.837 -1.741 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.452 -7.463 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.655 -6.371 -0.317 1.00 0.00 H new ATOM 487 N THR A 32 -10.039 -8.884 1.852 1.00 0.00 N ATOM 488 CA THR A 32 -8.890 -9.643 2.344 1.00 0.00 C ATOM 489 C THR A 32 -9.309 -10.961 2.976 1.00 0.00 C ATOM 490 O THR A 32 -8.700 -11.988 2.663 1.00 0.00 O ATOM 491 CB THR A 32 -8.023 -8.841 3.316 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.767 -8.129 4.272 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.133 -7.835 2.589 1.00 0.00 C ATOM 0 H THR A 32 -10.245 -8.049 2.400 1.00 0.00 H new ATOM 0 HA THR A 32 -8.282 -9.860 1.466 1.00 0.00 H new ATOM 0 HB THR A 32 -7.420 -9.594 3.823 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.053 -7.272 3.892 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.534 -7.287 3.316 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.474 -8.363 1.900 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.755 -7.136 2.031 1.00 0.00 H new ATOM 501 N ARG A 33 -10.377 -10.960 3.786 1.00 0.00 N ATOM 502 CA ARG A 33 -10.897 -12.141 4.503 1.00 0.00 C ATOM 503 C ARG A 33 -11.007 -13.385 3.603 1.00 0.00 C ATOM 504 O ARG A 33 -10.612 -14.472 4.019 1.00 0.00 O ATOM 505 CB ARG A 33 -12.238 -11.840 5.195 1.00 0.00 C ATOM 506 CG ARG A 33 -12.427 -12.760 6.412 1.00 0.00 C ATOM 507 CD ARG A 33 -13.751 -12.477 7.133 1.00 0.00 C ATOM 508 NE ARG A 33 -13.799 -13.097 8.479 1.00 0.00 N ATOM 509 CZ ARG A 33 -13.286 -12.627 9.613 1.00 0.00 C ATOM 510 NH1 ARG A 33 -12.614 -11.500 9.656 1.00 0.00 N ATOM 511 NH2 ARG A 33 -13.428 -13.290 10.735 1.00 0.00 N ATOM 0 H ARG A 33 -10.920 -10.116 3.968 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.163 -12.374 5.274 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.266 -10.797 5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -13.058 -11.983 4.492 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -12.403 -13.801 6.089 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -11.598 -12.622 7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.889 -11.400 7.226 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.578 -12.854 6.531 1.00 0.00 H new ATOM 0 HE ARG A 33 -14.284 -13.992 8.543 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.473 -10.958 8.804 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.233 -11.167 10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.936 -14.175 10.744 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.031 -12.921 11.599 1.00 0.00 H new ATOM 525 N GLN A 34 -11.459 -13.188 2.358 1.00 0.00 N ATOM 526 CA GLN A 34 -11.566 -14.197 1.292 1.00 0.00 C ATOM 527 C GLN A 34 -10.311 -15.070 1.120 1.00 0.00 C ATOM 528 O GLN A 34 -10.428 -16.244 0.745 1.00 0.00 O ATOM 529 CB GLN A 34 -11.865 -13.488 -0.049 1.00 0.00 C ATOM 530 CG GLN A 34 -13.086 -14.064 -0.776 1.00 0.00 C ATOM 531 CD GLN A 34 -14.416 -13.432 -0.361 1.00 0.00 C ATOM 532 OE1 GLN A 34 -14.511 -12.619 0.540 1.00 0.00 O ATOM 533 NE2 GLN A 34 -15.502 -13.786 -1.024 1.00 0.00 N ATOM 0 H GLN A 34 -11.778 -12.270 2.049 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.373 -14.867 1.588 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.028 -12.426 0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -10.993 -13.568 -0.698 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.952 -13.931 -1.850 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.133 -15.137 -0.591 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -15.438 -14.466 -1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -16.405 -13.379 -0.779 1.00 0.00 H new ATOM 542 N ARG A 35 -9.122 -14.488 1.364 1.00 0.00 N ATOM 543 CA ARG A 35 -7.791 -15.108 1.285 1.00 0.00 C ATOM 544 C ARG A 35 -6.934 -14.722 2.504 1.00 0.00 C ATOM 545 O ARG A 35 -5.758 -14.381 2.373 1.00 0.00 O ATOM 546 CB ARG A 35 -7.145 -14.739 -0.069 1.00 0.00 C ATOM 547 CG ARG A 35 -7.599 -15.681 -1.204 1.00 0.00 C ATOM 548 CD ARG A 35 -7.757 -14.951 -2.544 1.00 0.00 C ATOM 549 NE ARG A 35 -7.168 -15.718 -3.657 1.00 0.00 N ATOM 550 CZ ARG A 35 -7.658 -16.800 -4.254 1.00 0.00 C ATOM 551 NH1 ARG A 35 -8.819 -17.316 -3.918 1.00 0.00 N ATOM 552 NH2 ARG A 35 -6.971 -17.387 -5.210 1.00 0.00 N ATOM 0 H ARG A 35 -9.065 -13.508 1.640 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.874 -16.194 1.322 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.404 -13.712 -0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.060 -14.781 0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.873 -16.486 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.548 -16.143 -0.931 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.815 -14.778 -2.741 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.280 -13.973 -2.484 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.275 -15.377 -4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.374 -16.885 -3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.165 -18.147 -4.397 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.065 -17.012 -5.491 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.344 -18.217 -5.670 1.00 0.00 H new ATOM 566 N TYR A 36 -7.523 -14.820 3.697 1.00 0.00 N ATOM 567 CA TYR A 36 -6.878 -14.499 4.969 1.00 0.00 C ATOM 568 C TYR A 36 -6.718 -15.751 5.848 1.00 0.00 C ATOM 569 O TYR A 36 -7.412 -15.962 6.839 1.00 0.00 O ATOM 570 CB TYR A 36 -7.670 -13.371 5.641 1.00 0.00 C ATOM 571 CG TYR A 36 -7.038 -12.796 6.890 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.822 -12.098 6.791 1.00 0.00 C ATOM 573 CD2 TYR A 36 -7.681 -12.944 8.130 1.00 0.00 C ATOM 574 CE1 TYR A 36 -5.240 -11.543 7.954 1.00 0.00 C ATOM 575 CE2 TYR A 36 -7.114 -12.381 9.287 1.00 0.00 C ATOM 576 CZ TYR A 36 -5.890 -11.679 9.197 1.00 0.00 C ATOM 577 OH TYR A 36 -5.339 -11.114 10.300 1.00 0.00 O ATOM 0 H TYR A 36 -8.487 -15.133 3.807 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.861 -14.144 4.803 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -7.808 -12.566 4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -8.662 -13.746 5.894 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.336 -11.986 5.833 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -8.611 -13.490 8.195 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.299 -11.016 7.890 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -7.611 -12.484 10.240 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.906 -11.295 11.078 1.00 0.00 H new HETATM 587 N NH2 A 37 -5.786 -16.624 5.505 1.00 0.00 N TER 590 NH2 A 37