USER MOD reduce.3.24.130724 H: found=0, std=0, add=378, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 380 hydrogens (0 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 5 THR OG1 : rot 33:sc= 0.367 USER MOD Single : A 6 THR OG1 : rot 103:sc= 0.107 USER MOD Single : A 14 SER OG : rot -57:sc= -1.32 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -2.63! USER MOD Single : A 24 SER OG : rot 170:sc= -0.129 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.065) USER MOD Single : A 37 GLN : amide:sc= -0.0186 X(o=-0.019,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot 94:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 52 N THR A 5 -29.890 12.260 -1.522 1.00 0.00 N ATOM 53 CA THR A 5 -28.435 12.513 -1.291 1.00 0.00 C ATOM 54 C THR A 5 -27.903 11.582 -0.200 1.00 0.00 C ATOM 55 O THR A 5 -26.755 11.179 -0.218 1.00 0.00 O ATOM 56 CB THR A 5 -28.350 13.973 -0.842 1.00 0.00 C ATOM 57 OG1 THR A 5 -29.029 14.796 -1.780 1.00 0.00 O ATOM 58 CG2 THR A 5 -26.883 14.397 -0.756 1.00 0.00 C ATOM 0 HA THR A 5 -27.838 12.328 -2.184 1.00 0.00 H new ATOM 0 HB THR A 5 -28.815 14.080 0.138 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.783 14.301 -2.164 1.00 0.00 H new ATOM 0 HG21 THR A 5 -26.823 15.437 -0.436 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.363 13.765 -0.036 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.416 14.291 -1.735 1.00 0.00 H new ATOM 66 N THR A 6 -28.731 11.232 0.750 1.00 0.00 N ATOM 67 CA THR A 6 -28.277 10.321 1.843 1.00 0.00 C ATOM 68 C THR A 6 -27.659 9.052 1.247 1.00 0.00 C ATOM 69 O THR A 6 -26.822 8.413 1.855 1.00 0.00 O ATOM 70 CB THR A 6 -29.542 9.980 2.635 1.00 0.00 C ATOM 71 OG1 THR A 6 -30.369 11.133 2.725 1.00 0.00 O ATOM 72 CG2 THR A 6 -29.156 9.517 4.040 1.00 0.00 C ATOM 0 H THR A 6 -29.702 11.538 0.816 1.00 0.00 H new ATOM 0 HA THR A 6 -27.517 10.782 2.474 1.00 0.00 H new ATOM 0 HB THR A 6 -30.085 9.182 2.128 1.00 0.00 H new ATOM 0 HG1 THR A 6 -31.112 11.053 2.091 1.00 0.00 H new ATOM 0 HG21 THR A 6 -30.057 9.274 4.603 1.00 0.00 H new ATOM 0 HG22 THR A 6 -28.522 8.633 3.970 1.00 0.00 H new ATOM 0 HG23 THR A 6 -28.613 10.313 4.549 1.00 0.00 H new ATOM 80 N GLU A 7 -28.065 8.689 0.059 1.00 0.00 N ATOM 81 CA GLU A 7 -27.501 7.466 -0.581 1.00 0.00 C ATOM 82 C GLU A 7 -26.078 7.743 -1.075 1.00 0.00 C ATOM 83 O GLU A 7 -25.187 6.931 -0.914 1.00 0.00 O ATOM 84 CB GLU A 7 -28.429 7.167 -1.760 1.00 0.00 C ATOM 85 CG GLU A 7 -27.961 5.894 -2.468 1.00 0.00 C ATOM 86 CD GLU A 7 -28.936 5.547 -3.594 1.00 0.00 C ATOM 87 OE1 GLU A 7 -28.825 6.145 -4.652 1.00 0.00 O ATOM 88 OE2 GLU A 7 -29.776 4.690 -3.380 1.00 0.00 O ATOM 0 H GLU A 7 -28.762 9.186 -0.495 1.00 0.00 H new ATOM 0 HA GLU A 7 -27.443 6.626 0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -29.453 7.044 -1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -28.430 8.005 -2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -26.959 6.038 -2.872 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -27.903 5.070 -1.757 1.00 0.00 H new ATOM 95 N VAL A 8 -25.859 8.885 -1.671 1.00 0.00 N ATOM 96 CA VAL A 8 -24.492 9.217 -2.173 1.00 0.00 C ATOM 97 C VAL A 8 -23.495 9.213 -1.011 1.00 0.00 C ATOM 98 O VAL A 8 -22.354 8.821 -1.161 1.00 0.00 O ATOM 99 CB VAL A 8 -24.615 10.620 -2.772 1.00 0.00 C ATOM 100 CG1 VAL A 8 -23.261 11.054 -3.340 1.00 0.00 C ATOM 101 CG2 VAL A 8 -25.654 10.607 -3.896 1.00 0.00 C ATOM 0 H VAL A 8 -26.566 9.602 -1.832 1.00 0.00 H new ATOM 0 HA VAL A 8 -24.133 8.495 -2.907 1.00 0.00 H new ATOM 0 HB VAL A 8 -24.926 11.318 -1.995 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -23.349 12.053 -3.767 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -22.518 11.064 -2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -22.951 10.354 -4.116 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -25.741 11.606 -4.322 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -25.342 9.908 -4.672 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -26.619 10.298 -3.495 1.00 0.00 H new ATOM 111 N ARG A 9 -23.920 9.644 0.147 1.00 0.00 N ATOM 112 CA ARG A 9 -23.000 9.661 1.322 1.00 0.00 C ATOM 113 C ARG A 9 -22.700 8.229 1.772 1.00 0.00 C ATOM 114 O ARG A 9 -21.560 7.861 1.987 1.00 0.00 O ATOM 115 CB ARG A 9 -23.759 10.419 2.413 1.00 0.00 C ATOM 116 CG ARG A 9 -23.772 11.914 2.080 1.00 0.00 C ATOM 117 CD ARG A 9 -22.356 12.482 2.212 1.00 0.00 C ATOM 118 NE ARG A 9 -21.942 12.812 0.820 1.00 0.00 N ATOM 119 CZ ARG A 9 -21.252 13.893 0.583 1.00 0.00 C ATOM 120 NH1 ARG A 9 -20.100 14.074 1.170 1.00 0.00 N ATOM 121 NH2 ARG A 9 -21.712 14.793 -0.242 1.00 0.00 N ATOM 0 H ARG A 9 -24.864 9.985 0.330 1.00 0.00 H new ATOM 0 HA ARG A 9 -22.044 10.132 1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -24.779 10.043 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -23.286 10.255 3.381 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -24.143 12.068 1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -24.450 12.441 2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -22.344 13.367 2.848 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -21.680 11.756 2.663 1.00 0.00 H new ATOM 0 HE ARG A 9 -22.198 12.192 0.052 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -19.740 13.370 1.814 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -19.560 14.919 0.985 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -22.611 14.651 -0.702 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -21.172 15.638 -0.427 1.00 0.00 H new ATOM 135 N GLU A 10 -23.715 7.416 1.911 1.00 0.00 N ATOM 136 CA GLU A 10 -23.489 6.004 2.343 1.00 0.00 C ATOM 137 C GLU A 10 -22.562 5.296 1.354 1.00 0.00 C ATOM 138 O GLU A 10 -21.672 4.562 1.738 1.00 0.00 O ATOM 139 CB GLU A 10 -24.877 5.359 2.338 1.00 0.00 C ATOM 140 CG GLU A 10 -25.015 4.435 3.550 1.00 0.00 C ATOM 141 CD GLU A 10 -26.049 3.348 3.249 1.00 0.00 C ATOM 142 OE1 GLU A 10 -27.197 3.696 3.031 1.00 0.00 O ATOM 143 OE2 GLU A 10 -25.674 2.187 3.240 1.00 0.00 O ATOM 0 H GLU A 10 -24.689 7.668 1.744 1.00 0.00 H new ATOM 0 HA GLU A 10 -23.017 5.940 3.324 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -25.648 6.129 2.365 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -25.024 4.794 1.418 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -24.053 3.981 3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -25.319 5.009 4.425 1.00 0.00 H new ATOM 150 N ARG A 11 -22.760 5.516 0.080 1.00 0.00 N ATOM 151 CA ARG A 11 -21.887 4.860 -0.936 1.00 0.00 C ATOM 152 C ARG A 11 -20.455 5.387 -0.811 1.00 0.00 C ATOM 153 O ARG A 11 -19.500 4.688 -1.085 1.00 0.00 O ATOM 154 CB ARG A 11 -22.484 5.249 -2.291 1.00 0.00 C ATOM 155 CG ARG A 11 -23.249 4.058 -2.876 1.00 0.00 C ATOM 156 CD ARG A 11 -23.066 4.026 -4.396 1.00 0.00 C ATOM 157 NE ARG A 11 -22.075 2.942 -4.641 1.00 0.00 N ATOM 158 CZ ARG A 11 -22.382 1.941 -5.421 1.00 0.00 C ATOM 159 NH1 ARG A 11 -23.561 1.387 -5.339 1.00 0.00 N ATOM 160 NH2 ARG A 11 -21.510 1.495 -6.285 1.00 0.00 N ATOM 0 H ARG A 11 -23.488 6.121 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 11 -21.845 3.778 -0.809 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -23.153 6.102 -2.174 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -21.692 5.556 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -22.887 3.129 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -24.308 4.136 -2.629 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -24.009 3.821 -4.903 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -22.704 4.984 -4.770 1.00 0.00 H new ATOM 0 HE ARG A 11 -21.156 2.981 -4.199 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -24.243 1.736 -4.665 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -23.801 0.605 -5.949 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -20.589 1.929 -6.350 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -21.750 0.713 -6.894 1.00 0.00 H new ATOM 174 N ARG A 12 -20.303 6.617 -0.396 1.00 0.00 N ATOM 175 CA ARG A 12 -18.935 7.194 -0.249 1.00 0.00 C ATOM 176 C ARG A 12 -18.188 6.497 0.892 1.00 0.00 C ATOM 177 O ARG A 12 -16.990 6.301 0.830 1.00 0.00 O ATOM 178 CB ARG A 12 -19.158 8.671 0.079 1.00 0.00 C ATOM 179 CG ARG A 12 -17.892 9.465 -0.250 1.00 0.00 C ATOM 180 CD ARG A 12 -18.278 10.856 -0.757 1.00 0.00 C ATOM 181 NE ARG A 12 -18.854 10.624 -2.111 1.00 0.00 N ATOM 182 CZ ARG A 12 -18.349 11.235 -3.148 1.00 0.00 C ATOM 183 NH1 ARG A 12 -17.054 11.314 -3.293 1.00 0.00 N ATOM 184 NH2 ARG A 12 -19.139 11.768 -4.039 1.00 0.00 N ATOM 0 H ARG A 12 -21.067 7.247 -0.153 1.00 0.00 H new ATOM 0 HA ARG A 12 -18.334 7.064 -1.149 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -20.001 9.058 -0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -19.408 8.786 1.134 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -17.264 9.551 0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -17.307 8.940 -1.006 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -19.003 11.331 -0.095 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -17.410 11.514 -0.804 1.00 0.00 H new ATOM 0 HE ARG A 12 -19.643 9.988 -2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -16.436 10.898 -2.596 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -16.660 11.792 -4.104 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -20.151 11.707 -3.925 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -18.745 12.246 -4.850 1.00 0.00 H new ATOM 198 N ARG A 13 -18.887 6.122 1.930 1.00 0.00 N ATOM 199 CA ARG A 13 -18.218 5.435 3.076 1.00 0.00 C ATOM 200 C ARG A 13 -17.909 3.980 2.712 1.00 0.00 C ATOM 201 O ARG A 13 -16.931 3.413 3.158 1.00 0.00 O ATOM 202 CB ARG A 13 -19.227 5.498 4.222 1.00 0.00 C ATOM 203 CG ARG A 13 -19.081 6.829 4.963 1.00 0.00 C ATOM 204 CD ARG A 13 -18.167 6.642 6.176 1.00 0.00 C ATOM 205 NE ARG A 13 -17.422 7.925 6.297 1.00 0.00 N ATOM 206 CZ ARG A 13 -16.419 8.174 5.499 1.00 0.00 C ATOM 207 NH1 ARG A 13 -15.457 7.302 5.369 1.00 0.00 N ATOM 208 NH2 ARG A 13 -16.378 9.296 4.833 1.00 0.00 N ATOM 0 H ARG A 13 -19.892 6.261 2.035 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.271 5.904 3.342 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -20.240 5.396 3.834 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.064 4.668 4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.667 7.585 4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -20.059 7.188 5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -18.744 6.434 7.077 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -17.487 5.802 6.032 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.695 8.609 7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.489 6.426 5.891 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.673 7.496 4.746 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.129 9.978 4.936 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.595 9.491 4.210 1.00 0.00 H new ATOM 222 N SER A 14 -18.737 3.376 1.904 1.00 0.00 N ATOM 223 CA SER A 14 -18.501 1.956 1.503 1.00 0.00 C ATOM 224 C SER A 14 -17.158 1.822 0.781 1.00 0.00 C ATOM 225 O SER A 14 -16.533 0.780 0.812 1.00 0.00 O ATOM 226 CB SER A 14 -19.648 1.589 0.559 1.00 0.00 C ATOM 227 OG SER A 14 -20.635 2.614 0.580 1.00 0.00 O ATOM 0 H SER A 14 -19.570 3.805 1.502 1.00 0.00 H new ATOM 0 HA SER A 14 -18.469 1.297 2.371 1.00 0.00 H new ATOM 0 HB2 SER A 14 -19.269 1.457 -0.454 1.00 0.00 H new ATOM 0 HB3 SER A 14 -20.090 0.639 0.861 1.00 0.00 H new ATOM 0 HG SER A 14 -20.955 2.741 1.497 1.00 0.00 H new ATOM 233 N TYR A 15 -16.723 2.863 0.114 1.00 0.00 N ATOM 234 CA TYR A 15 -15.425 2.810 -0.636 1.00 0.00 C ATOM 235 C TYR A 15 -14.359 2.021 0.143 1.00 0.00 C ATOM 236 O TYR A 15 -13.491 1.398 -0.439 1.00 0.00 O ATOM 237 CB TYR A 15 -15.014 4.281 -0.819 1.00 0.00 C ATOM 238 CG TYR A 15 -14.146 4.743 0.333 1.00 0.00 C ATOM 239 CD1 TYR A 15 -14.705 4.930 1.601 1.00 0.00 C ATOM 240 CD2 TYR A 15 -12.783 4.985 0.126 1.00 0.00 C ATOM 241 CE1 TYR A 15 -13.901 5.359 2.665 1.00 0.00 C ATOM 242 CE2 TYR A 15 -11.978 5.414 1.188 1.00 0.00 C ATOM 243 CZ TYR A 15 -12.538 5.601 2.458 1.00 0.00 C ATOM 244 OH TYR A 15 -11.745 6.024 3.505 1.00 0.00 O ATOM 0 H TYR A 15 -17.214 3.755 0.055 1.00 0.00 H new ATOM 0 HA TYR A 15 -15.527 2.295 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.473 4.398 -1.758 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -15.904 4.907 -0.884 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -15.757 4.744 1.760 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.352 4.841 -0.854 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.333 5.503 3.644 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -10.926 5.601 1.028 1.00 0.00 H new ATOM 0 HH TYR A 15 -10.825 6.144 3.191 1.00 0.00 H new ATOM 254 N LEU A 16 -14.422 2.035 1.449 1.00 0.00 N ATOM 255 CA LEU A 16 -13.418 1.278 2.248 1.00 0.00 C ATOM 256 C LEU A 16 -14.090 0.555 3.410 1.00 0.00 C ATOM 257 O LEU A 16 -13.549 0.471 4.495 1.00 0.00 O ATOM 258 CB LEU A 16 -12.438 2.326 2.767 1.00 0.00 C ATOM 259 CG LEU A 16 -11.185 1.627 3.307 1.00 0.00 C ATOM 260 CD1 LEU A 16 -9.935 2.296 2.733 1.00 0.00 C ATOM 261 CD2 LEU A 16 -11.158 1.723 4.837 1.00 0.00 C ATOM 0 H LEU A 16 -15.123 2.537 1.994 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.919 0.516 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -12.167 3.015 1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -12.905 2.919 3.554 1.00 0.00 H new ATOM 0 HG LEU A 16 -11.204 0.578 3.010 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.046 1.797 3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.950 2.222 1.646 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -9.917 3.346 3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.266 1.225 5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -11.144 2.771 5.136 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.045 1.241 5.248 1.00 0.00 H new ATOM 273 N THR A 17 -15.259 0.020 3.194 1.00 0.00 N ATOM 274 CA THR A 17 -15.948 -0.710 4.297 1.00 0.00 C ATOM 275 C THR A 17 -15.019 -1.792 4.867 1.00 0.00 C ATOM 276 O THR A 17 -14.891 -1.923 6.069 1.00 0.00 O ATOM 277 CB THR A 17 -17.198 -1.345 3.675 1.00 0.00 C ATOM 278 OG1 THR A 17 -17.543 -0.660 2.480 1.00 0.00 O ATOM 279 CG2 THR A 17 -18.360 -1.259 4.665 1.00 0.00 C ATOM 0 H THR A 17 -15.765 0.055 2.309 1.00 0.00 H new ATOM 0 HA THR A 17 -16.215 -0.043 5.117 1.00 0.00 H new ATOM 0 HB THR A 17 -16.992 -2.390 3.443 1.00 0.00 H new ATOM 0 HG1 THR A 17 -18.341 -1.071 2.086 1.00 0.00 H new ATOM 0 HG21 THR A 17 -19.248 -1.710 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 17 -18.099 -1.792 5.580 1.00 0.00 H new ATOM 0 HG23 THR A 17 -18.562 -0.214 4.899 1.00 0.00 H new ATOM 287 N PRO A 18 -14.386 -2.530 3.983 1.00 0.00 N ATOM 288 CA PRO A 18 -13.456 -3.588 4.404 1.00 0.00 C ATOM 289 C PRO A 18 -12.052 -3.002 4.516 1.00 0.00 C ATOM 290 O PRO A 18 -11.337 -2.893 3.539 1.00 0.00 O ATOM 291 CB PRO A 18 -13.535 -4.594 3.262 1.00 0.00 C ATOM 292 CG PRO A 18 -13.968 -3.806 2.056 1.00 0.00 C ATOM 293 CD PRO A 18 -14.468 -2.458 2.525 1.00 0.00 C ATOM 0 HA PRO A 18 -13.693 -4.033 5.370 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -12.570 -5.071 3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.247 -5.388 3.488 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -13.135 -3.682 1.364 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.754 -4.336 1.518 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.855 -1.647 2.132 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -15.490 -2.275 2.193 1.00 0.00 H new ATOM 301 N VAL A 19 -11.660 -2.603 5.692 1.00 0.00 N ATOM 302 CA VAL A 19 -10.307 -2.001 5.850 1.00 0.00 C ATOM 303 C VAL A 19 -9.214 -3.054 5.677 1.00 0.00 C ATOM 304 O VAL A 19 -8.042 -2.740 5.608 1.00 0.00 O ATOM 305 CB VAL A 19 -10.284 -1.424 7.264 1.00 0.00 C ATOM 306 CG1 VAL A 19 -8.925 -0.769 7.532 1.00 0.00 C ATOM 307 CG2 VAL A 19 -11.391 -0.375 7.413 1.00 0.00 C ATOM 0 H VAL A 19 -12.213 -2.667 6.546 1.00 0.00 H new ATOM 0 HA VAL A 19 -10.117 -1.237 5.096 1.00 0.00 H new ATOM 0 HB VAL A 19 -10.448 -2.229 7.981 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.912 -0.358 8.542 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.136 -1.515 7.433 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.759 0.032 6.812 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -11.371 0.034 8.423 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -11.231 0.428 6.693 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -12.360 -0.840 7.229 1.00 0.00 H new ATOM 317 N ARG A 20 -9.591 -4.294 5.602 1.00 0.00 N ATOM 318 CA ARG A 20 -8.588 -5.389 5.424 1.00 0.00 C ATOM 319 C ARG A 20 -7.599 -5.034 4.307 1.00 0.00 C ATOM 320 O ARG A 20 -6.458 -5.457 4.317 1.00 0.00 O ATOM 321 CB ARG A 20 -9.409 -6.622 5.036 1.00 0.00 C ATOM 322 CG ARG A 20 -10.396 -6.251 3.925 1.00 0.00 C ATOM 323 CD ARG A 20 -10.830 -7.516 3.179 1.00 0.00 C ATOM 324 NE ARG A 20 -11.581 -8.315 4.186 1.00 0.00 N ATOM 325 CZ ARG A 20 -11.629 -9.615 4.081 1.00 0.00 C ATOM 326 NH1 ARG A 20 -12.006 -10.166 2.959 1.00 0.00 N ATOM 327 NH2 ARG A 20 -11.303 -10.364 5.098 1.00 0.00 N ATOM 0 H ARG A 20 -10.561 -4.606 5.656 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.000 -5.555 6.327 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.748 -7.420 4.698 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.948 -7.001 5.904 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.266 -5.751 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.932 -5.549 3.232 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.456 -7.273 2.320 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.969 -8.066 2.800 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.057 -7.847 4.957 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.263 -9.580 2.164 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.043 -11.182 2.877 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.011 -9.934 5.975 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.341 -11.380 5.016 1.00 0.00 H new ATOM 341 N ASP A 21 -8.026 -4.254 3.346 1.00 0.00 N ATOM 342 CA ASP A 21 -7.109 -3.866 2.236 1.00 0.00 C ATOM 343 C ASP A 21 -6.136 -2.801 2.722 1.00 0.00 C ATOM 344 O ASP A 21 -4.999 -2.731 2.295 1.00 0.00 O ATOM 345 CB ASP A 21 -8.018 -3.311 1.137 1.00 0.00 C ATOM 346 CG ASP A 21 -7.479 -3.732 -0.231 1.00 0.00 C ATOM 347 OD1 ASP A 21 -6.296 -3.545 -0.464 1.00 0.00 O ATOM 348 OD2 ASP A 21 -8.258 -4.234 -1.024 1.00 0.00 O ATOM 0 H ASP A 21 -8.969 -3.870 3.284 1.00 0.00 H new ATOM 0 HA ASP A 21 -6.513 -4.704 1.875 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.034 -3.682 1.269 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.064 -2.224 1.203 1.00 0.00 H new ATOM 353 N GLU A 22 -6.583 -1.984 3.619 1.00 0.00 N ATOM 354 CA GLU A 22 -5.713 -0.915 4.171 1.00 0.00 C ATOM 355 C GLU A 22 -4.634 -1.537 5.057 1.00 0.00 C ATOM 356 O GLU A 22 -3.530 -1.038 5.155 1.00 0.00 O ATOM 357 CB GLU A 22 -6.644 -0.027 4.997 1.00 0.00 C ATOM 358 CG GLU A 22 -6.129 1.414 4.975 1.00 0.00 C ATOM 359 CD GLU A 22 -6.824 2.221 6.074 1.00 0.00 C ATOM 360 OE1 GLU A 22 -8.041 2.285 6.055 1.00 0.00 O ATOM 361 OE2 GLU A 22 -6.125 2.762 6.915 1.00 0.00 O ATOM 0 H GLU A 22 -7.528 -2.008 4.002 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.204 -0.347 3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.656 -0.069 4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.695 -0.391 6.023 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.050 1.428 5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.321 1.865 4.001 1.00 0.00 H new ATOM 368 N GLU A 23 -4.950 -2.630 5.700 1.00 0.00 N ATOM 369 CA GLU A 23 -3.947 -3.297 6.581 1.00 0.00 C ATOM 370 C GLU A 23 -2.881 -3.989 5.728 1.00 0.00 C ATOM 371 O GLU A 23 -1.698 -3.866 5.976 1.00 0.00 O ATOM 372 CB GLU A 23 -4.745 -4.326 7.383 1.00 0.00 C ATOM 373 CG GLU A 23 -3.885 -4.856 8.533 1.00 0.00 C ATOM 374 CD GLU A 23 -3.039 -6.031 8.039 1.00 0.00 C ATOM 375 OE1 GLU A 23 -1.937 -5.789 7.577 1.00 0.00 O ATOM 376 OE2 GLU A 23 -3.510 -7.153 8.131 1.00 0.00 O ATOM 0 H GLU A 23 -5.859 -3.090 5.653 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.429 -2.591 7.230 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.655 -3.871 7.775 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.053 -5.148 6.736 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.240 -4.064 8.913 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.520 -5.174 9.360 1.00 0.00 H new ATOM 383 N SER A 24 -3.293 -4.713 4.721 1.00 0.00 N ATOM 384 CA SER A 24 -2.305 -5.410 3.847 1.00 0.00 C ATOM 385 C SER A 24 -1.407 -4.384 3.150 1.00 0.00 C ATOM 386 O SER A 24 -0.209 -4.561 3.050 1.00 0.00 O ATOM 387 CB SER A 24 -3.144 -6.172 2.822 1.00 0.00 C ATOM 388 OG SER A 24 -4.177 -5.323 2.337 1.00 0.00 O ATOM 0 H SER A 24 -4.271 -4.852 4.466 1.00 0.00 H new ATOM 0 HA SER A 24 -1.653 -6.077 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.515 -6.507 1.997 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.574 -7.064 3.278 1.00 0.00 H new ATOM 0 HG SER A 24 -4.615 -5.746 1.569 1.00 0.00 H new ATOM 394 N GLU A 25 -1.980 -3.311 2.672 1.00 0.00 N ATOM 395 CA GLU A 25 -1.161 -2.270 1.985 1.00 0.00 C ATOM 396 C GLU A 25 -0.253 -1.567 2.997 1.00 0.00 C ATOM 397 O GLU A 25 0.917 -1.347 2.748 1.00 0.00 O ATOM 398 CB GLU A 25 -2.176 -1.287 1.401 1.00 0.00 C ATOM 399 CG GLU A 25 -1.609 -0.665 0.123 1.00 0.00 C ATOM 400 CD GLU A 25 -0.913 0.654 0.461 1.00 0.00 C ATOM 401 OE1 GLU A 25 -0.134 0.666 1.401 1.00 0.00 O ATOM 402 OE2 GLU A 25 -1.169 1.629 -0.225 1.00 0.00 O ATOM 0 H GLU A 25 -2.979 -3.111 2.728 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.516 -2.692 1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -3.112 -1.801 1.183 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.402 -0.507 2.128 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.903 -1.351 -0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -2.410 -0.492 -0.596 1.00 0.00 H new ATOM 409 N SER A 26 -0.785 -1.215 4.137 1.00 0.00 N ATOM 410 CA SER A 26 0.046 -0.528 5.170 1.00 0.00 C ATOM 411 C SER A 26 1.174 -1.451 5.634 1.00 0.00 C ATOM 412 O SER A 26 2.279 -1.014 5.894 1.00 0.00 O ATOM 413 CB SER A 26 -0.915 -0.235 6.322 1.00 0.00 C ATOM 414 OG SER A 26 -0.166 0.105 7.483 1.00 0.00 O ATOM 0 H SER A 26 -1.758 -1.373 4.398 1.00 0.00 H new ATOM 0 HA SER A 26 0.513 0.381 4.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.584 0.583 6.054 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.540 -1.106 6.520 1.00 0.00 H new ATOM 0 HG SER A 26 -0.779 0.295 8.224 1.00 0.00 H new ATOM 420 N GLN A 27 0.906 -2.725 5.738 1.00 0.00 N ATOM 421 CA GLN A 27 1.964 -3.680 6.183 1.00 0.00 C ATOM 422 C GLN A 27 3.057 -3.785 5.117 1.00 0.00 C ATOM 423 O GLN A 27 4.222 -3.953 5.424 1.00 0.00 O ATOM 424 CB GLN A 27 1.247 -5.021 6.350 1.00 0.00 C ATOM 425 CG GLN A 27 2.215 -6.047 6.940 1.00 0.00 C ATOM 426 CD GLN A 27 1.676 -7.458 6.696 1.00 0.00 C ATOM 427 OE1 GLN A 27 1.253 -8.127 7.618 1.00 0.00 O ATOM 428 NE2 GLN A 27 1.673 -7.942 5.484 1.00 0.00 N ATOM 0 H GLN A 27 -0.000 -3.147 5.534 1.00 0.00 H new ATOM 0 HA GLN A 27 2.447 -3.361 7.107 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.382 -4.904 7.003 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.875 -5.369 5.386 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.199 -5.938 6.484 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.338 -5.873 8.009 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.028 -7.381 4.710 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.316 -8.882 5.311 1.00 0.00 H new ATOM 437 N ARG A 28 2.691 -3.683 3.868 1.00 0.00 N ATOM 438 CA ARG A 28 3.709 -3.774 2.779 1.00 0.00 C ATOM 439 C ARG A 28 4.675 -2.589 2.861 1.00 0.00 C ATOM 440 O ARG A 28 5.875 -2.745 2.749 1.00 0.00 O ATOM 441 CB ARG A 28 2.907 -3.724 1.478 1.00 0.00 C ATOM 442 CG ARG A 28 2.490 -5.141 1.080 1.00 0.00 C ATOM 443 CD ARG A 28 1.204 -5.081 0.251 1.00 0.00 C ATOM 444 NE ARG A 28 1.000 -6.471 -0.241 1.00 0.00 N ATOM 445 CZ ARG A 28 0.480 -6.676 -1.420 1.00 0.00 C ATOM 446 NH1 ARG A 28 -0.647 -6.105 -1.745 1.00 0.00 N ATOM 447 NH2 ARG A 28 1.088 -7.454 -2.274 1.00 0.00 N ATOM 0 H ARG A 28 1.731 -3.541 3.553 1.00 0.00 H new ATOM 0 HA ARG A 28 4.310 -4.681 2.850 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.025 -3.097 1.606 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.506 -3.274 0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.284 -5.617 0.505 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.333 -5.749 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.360 -4.748 0.855 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.300 -4.379 -0.577 1.00 0.00 H new ATOM 0 HE ARG A 28 1.267 -7.263 0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.122 -5.498 -1.077 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.053 -6.266 -2.667 1.00 0.00 H new ATOM 0 HH21 ARG A 28 1.969 -7.901 -2.019 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.682 -7.615 -3.196 1.00 0.00 H new ATOM 461 N LYS A 29 4.157 -1.405 3.056 1.00 0.00 N ATOM 462 CA LYS A 29 5.044 -0.208 3.146 1.00 0.00 C ATOM 463 C LYS A 29 5.950 -0.313 4.375 1.00 0.00 C ATOM 464 O LYS A 29 7.125 -0.006 4.320 1.00 0.00 O ATOM 465 CB LYS A 29 4.094 0.984 3.282 1.00 0.00 C ATOM 466 CG LYS A 29 4.882 2.290 3.141 1.00 0.00 C ATOM 467 CD LYS A 29 4.560 3.215 4.317 1.00 0.00 C ATOM 468 CE LYS A 29 5.205 2.667 5.592 1.00 0.00 C ATOM 469 NZ LYS A 29 5.559 3.871 6.393 1.00 0.00 N ATOM 0 H LYS A 29 3.160 -1.215 3.157 1.00 0.00 H new ATOM 0 HA LYS A 29 5.695 -0.112 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.318 0.932 2.518 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.592 0.953 4.249 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.951 2.080 3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.629 2.779 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.929 4.220 4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.481 3.292 4.447 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.517 2.020 6.136 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.089 2.072 5.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.007 3.576 7.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.220 4.465 5.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.697 4.414 6.602 1.00 0.00 H new ATOM 483 N ALA A 30 5.411 -0.746 5.484 1.00 0.00 N ATOM 484 CA ALA A 30 6.240 -0.872 6.719 1.00 0.00 C ATOM 485 C ALA A 30 7.365 -1.888 6.498 1.00 0.00 C ATOM 486 O ALA A 30 8.511 -1.636 6.815 1.00 0.00 O ATOM 487 CB ALA A 30 5.275 -1.368 7.798 1.00 0.00 C ATOM 0 H ALA A 30 4.433 -1.018 5.588 1.00 0.00 H new ATOM 0 HA ALA A 30 6.711 0.071 6.997 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.811 -1.486 8.740 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.470 -0.644 7.927 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.855 -2.328 7.497 1.00 0.00 H new ATOM 493 N ARG A 31 7.045 -3.032 5.954 1.00 0.00 N ATOM 494 CA ARG A 31 8.096 -4.064 5.711 1.00 0.00 C ATOM 495 C ARG A 31 8.975 -3.652 4.527 1.00 0.00 C ATOM 496 O ARG A 31 10.163 -3.905 4.507 1.00 0.00 O ATOM 497 CB ARG A 31 7.328 -5.350 5.389 1.00 0.00 C ATOM 498 CG ARG A 31 7.502 -6.351 6.534 1.00 0.00 C ATOM 499 CD ARG A 31 8.956 -6.824 6.584 1.00 0.00 C ATOM 500 NE ARG A 31 8.904 -8.160 7.241 1.00 0.00 N ATOM 501 CZ ARG A 31 9.276 -9.224 6.582 1.00 0.00 C ATOM 502 NH1 ARG A 31 8.416 -9.865 5.837 1.00 0.00 N ATOM 503 NH2 ARG A 31 10.506 -9.649 6.670 1.00 0.00 N ATOM 0 H ARG A 31 6.103 -3.297 5.668 1.00 0.00 H new ATOM 0 HA ARG A 31 8.756 -4.191 6.569 1.00 0.00 H new ATOM 0 HB2 ARG A 31 6.271 -5.128 5.244 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.694 -5.781 4.457 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.227 -5.887 7.481 1.00 0.00 H new ATOM 0 HG3 ARG A 31 6.837 -7.202 6.391 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.383 -6.892 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.578 -6.130 7.150 1.00 0.00 H new ATOM 0 HE ARG A 31 8.578 -8.243 8.204 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.453 -9.534 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.707 -10.696 5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.177 -9.150 7.254 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.796 -10.480 6.155 1.00 0.00 H new ATOM 517 N SER A 32 8.399 -3.018 3.541 1.00 0.00 N ATOM 518 CA SER A 32 9.200 -2.587 2.357 1.00 0.00 C ATOM 519 C SER A 32 10.083 -1.392 2.725 1.00 0.00 C ATOM 520 O SER A 32 11.235 -1.320 2.346 1.00 0.00 O ATOM 521 CB SER A 32 8.170 -2.188 1.301 1.00 0.00 C ATOM 522 OG SER A 32 8.845 -1.747 0.131 1.00 0.00 O ATOM 0 H SER A 32 7.408 -2.779 3.504 1.00 0.00 H new ATOM 0 HA SER A 32 9.863 -3.375 1.999 1.00 0.00 H new ATOM 0 HB2 SER A 32 7.526 -3.035 1.066 1.00 0.00 H new ATOM 0 HB3 SER A 32 7.527 -1.396 1.684 1.00 0.00 H new ATOM 0 HG SER A 32 8.187 -1.492 -0.549 1.00 0.00 H new ATOM 528 N ARG A 33 9.549 -0.453 3.461 1.00 0.00 N ATOM 529 CA ARG A 33 10.356 0.739 3.855 1.00 0.00 C ATOM 530 C ARG A 33 11.462 0.328 4.830 1.00 0.00 C ATOM 531 O ARG A 33 12.573 0.816 4.764 1.00 0.00 O ATOM 532 CB ARG A 33 9.365 1.684 4.536 1.00 0.00 C ATOM 533 CG ARG A 33 10.041 3.032 4.797 1.00 0.00 C ATOM 534 CD ARG A 33 10.548 3.082 6.241 1.00 0.00 C ATOM 535 NE ARG A 33 9.633 4.026 6.939 1.00 0.00 N ATOM 536 CZ ARG A 33 9.815 5.315 6.829 1.00 0.00 C ATOM 537 NH1 ARG A 33 10.901 5.862 7.301 1.00 0.00 N ATOM 538 NH2 ARG A 33 8.911 6.054 6.247 1.00 0.00 N ATOM 0 H ARG A 33 8.589 -0.460 3.806 1.00 0.00 H new ATOM 0 HA ARG A 33 10.843 1.208 3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.486 1.822 3.906 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.019 1.251 5.475 1.00 0.00 H new ATOM 0 HG2 ARG A 33 10.871 3.174 4.105 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.336 3.844 4.620 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.523 2.095 6.702 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.581 3.428 6.285 1.00 0.00 H new ATOM 0 HE ARG A 33 8.863 3.666 7.504 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.607 5.283 7.756 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.044 6.868 7.215 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.062 5.625 5.878 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.053 7.060 6.161 1.00 0.00 H new ATOM 552 N GLN A 34 11.166 -0.567 5.735 1.00 0.00 N ATOM 553 CA GLN A 34 12.201 -1.012 6.714 1.00 0.00 C ATOM 554 C GLN A 34 13.246 -1.886 6.016 1.00 0.00 C ATOM 555 O GLN A 34 14.405 -1.897 6.384 1.00 0.00 O ATOM 556 CB GLN A 34 11.436 -1.824 7.761 1.00 0.00 C ATOM 557 CG GLN A 34 12.215 -1.824 9.080 1.00 0.00 C ATOM 558 CD GLN A 34 11.251 -1.588 10.245 1.00 0.00 C ATOM 559 OE1 GLN A 34 11.257 -2.324 11.212 1.00 0.00 O ATOM 560 NE2 GLN A 34 10.419 -0.585 10.194 1.00 0.00 N ATOM 0 H GLN A 34 10.253 -1.009 5.839 1.00 0.00 H new ATOM 0 HA GLN A 34 12.734 -0.173 7.161 1.00 0.00 H new ATOM 0 HB2 GLN A 34 10.444 -1.398 7.913 1.00 0.00 H new ATOM 0 HB3 GLN A 34 11.294 -2.846 7.411 1.00 0.00 H new ATOM 0 HG2 GLN A 34 12.732 -2.775 9.209 1.00 0.00 H new ATOM 0 HG3 GLN A 34 12.979 -1.046 9.063 1.00 0.00 H new ATOM 0 HE21 GLN A 34 10.414 0.033 9.382 1.00 0.00 H new ATOM 0 HE22 GLN A 34 9.773 -0.418 10.966 1.00 0.00 H new ATOM 569 N ALA A 35 12.845 -2.616 5.010 1.00 0.00 N ATOM 570 CA ALA A 35 13.815 -3.489 4.284 1.00 0.00 C ATOM 571 C ALA A 35 14.852 -2.632 3.556 1.00 0.00 C ATOM 572 O ALA A 35 16.033 -2.922 3.571 1.00 0.00 O ATOM 573 CB ALA A 35 12.970 -4.277 3.282 1.00 0.00 C ATOM 0 H ALA A 35 11.888 -2.646 4.659 1.00 0.00 H new ATOM 0 HA ALA A 35 14.363 -4.147 4.958 1.00 0.00 H new ATOM 0 HB1 ALA A 35 13.614 -4.944 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 35 12.224 -4.865 3.818 1.00 0.00 H new ATOM 0 HB3 ALA A 35 12.469 -3.585 2.605 1.00 0.00 H new ATOM 579 N ARG A 36 14.420 -1.575 2.919 1.00 0.00 N ATOM 580 CA ARG A 36 15.380 -0.695 2.191 1.00 0.00 C ATOM 581 C ARG A 36 16.202 0.125 3.187 1.00 0.00 C ATOM 582 O ARG A 36 17.367 0.399 2.969 1.00 0.00 O ATOM 583 CB ARG A 36 14.509 0.221 1.330 1.00 0.00 C ATOM 584 CG ARG A 36 13.720 -0.620 0.323 1.00 0.00 C ATOM 585 CD ARG A 36 13.518 0.180 -0.968 1.00 0.00 C ATOM 586 NE ARG A 36 14.431 -0.450 -1.962 1.00 0.00 N ATOM 587 CZ ARG A 36 14.771 0.202 -3.040 1.00 0.00 C ATOM 588 NH1 ARG A 36 13.984 0.197 -4.080 1.00 0.00 N ATOM 589 NH2 ARG A 36 15.898 0.859 -3.077 1.00 0.00 N ATOM 0 H ARG A 36 13.444 -1.284 2.872 1.00 0.00 H new ATOM 0 HA ARG A 36 16.087 -1.265 1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 36 13.825 0.788 1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 36 15.132 0.945 0.805 1.00 0.00 H new ATOM 0 HG2 ARG A 36 14.254 -1.546 0.109 1.00 0.00 H new ATOM 0 HG3 ARG A 36 12.754 -0.899 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 36 12.481 0.135 -1.301 1.00 0.00 H new ATOM 0 HD3 ARG A 36 13.761 1.233 -0.822 1.00 0.00 H new ATOM 0 HE ARG A 36 14.790 -1.391 -1.800 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.103 -0.316 -4.051 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.249 0.707 -4.923 1.00 0.00 H new ATOM 0 HH21 ARG A 36 16.513 0.863 -2.263 1.00 0.00 H new ATOM 0 HH22 ARG A 36 16.164 1.369 -3.920 1.00 0.00 H new ATOM 603 N GLN A 37 15.604 0.519 4.280 1.00 0.00 N ATOM 604 CA GLN A 37 16.350 1.323 5.294 1.00 0.00 C ATOM 605 C GLN A 37 17.486 0.490 5.893 1.00 0.00 C ATOM 606 O GLN A 37 18.611 0.941 5.996 1.00 0.00 O ATOM 607 CB GLN A 37 15.316 1.674 6.370 1.00 0.00 C ATOM 608 CG GLN A 37 15.125 3.192 6.423 1.00 0.00 C ATOM 609 CD GLN A 37 16.017 3.782 7.516 1.00 0.00 C ATOM 610 OE1 GLN A 37 16.975 4.473 7.228 1.00 0.00 O ATOM 611 NE2 GLN A 37 15.742 3.538 8.768 1.00 0.00 N ATOM 0 H GLN A 37 14.632 0.319 4.515 1.00 0.00 H new ATOM 0 HA GLN A 37 16.802 2.215 4.861 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.367 1.185 6.150 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.647 1.305 7.341 1.00 0.00 H new ATOM 0 HG2 GLN A 37 15.374 3.634 5.458 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.081 3.431 6.623 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.938 2.958 9.010 1.00 0.00 H new ATOM 0 HE22 GLN A 37 16.331 3.927 9.505 1.00 0.00 H new ATOM 620 N SER A 38 17.202 -0.723 6.287 1.00 0.00 N ATOM 621 CA SER A 38 18.265 -1.587 6.879 1.00 0.00 C ATOM 622 C SER A 38 19.370 -1.845 5.850 1.00 0.00 C ATOM 623 O SER A 38 20.542 -1.689 6.132 1.00 0.00 O ATOM 624 CB SER A 38 17.560 -2.892 7.245 1.00 0.00 C ATOM 625 OG SER A 38 17.231 -2.876 8.629 1.00 0.00 O ATOM 0 H SER A 38 16.279 -1.153 6.224 1.00 0.00 H new ATOM 0 HA SER A 38 18.738 -1.124 7.745 1.00 0.00 H new ATOM 0 HB2 SER A 38 16.657 -3.011 6.646 1.00 0.00 H new ATOM 0 HB3 SER A 38 18.205 -3.742 7.022 1.00 0.00 H new ATOM 0 HG SER A 38 16.777 -3.711 8.867 1.00 0.00 H new ATOM 631 N ARG A 39 19.002 -2.237 4.660 1.00 0.00 N ATOM 632 CA ARG A 39 20.028 -2.506 3.609 1.00 0.00 C ATOM 633 C ARG A 39 20.757 -1.210 3.241 1.00 0.00 C ATOM 634 O ARG A 39 21.925 -1.220 2.908 1.00 0.00 O ATOM 635 CB ARG A 39 19.241 -3.037 2.409 1.00 0.00 C ATOM 636 CG ARG A 39 19.410 -4.555 2.315 1.00 0.00 C ATOM 637 CD ARG A 39 19.140 -5.010 0.878 1.00 0.00 C ATOM 638 NE ARG A 39 19.241 -6.495 0.919 1.00 0.00 N ATOM 639 CZ ARG A 39 20.083 -7.114 0.139 1.00 0.00 C ATOM 640 NH1 ARG A 39 20.210 -6.746 -1.107 1.00 0.00 N ATOM 641 NH2 ARG A 39 20.801 -8.100 0.603 1.00 0.00 N ATOM 0 H ARG A 39 18.035 -2.383 4.369 1.00 0.00 H new ATOM 0 HA ARG A 39 20.785 -3.215 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 39 18.186 -2.784 2.513 1.00 0.00 H new ATOM 0 HB3 ARG A 39 19.593 -2.564 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 39 20.419 -4.839 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 39 18.723 -5.051 3.000 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.154 -4.691 0.542 1.00 0.00 H new ATOM 0 HD3 ARG A 39 19.866 -4.584 0.186 1.00 0.00 H new ATOM 0 HE ARG A 39 18.651 -7.028 1.558 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.651 -5.974 -1.470 1.00 0.00 H new ATOM 0 HH12 ARG A 39 20.869 -7.230 -1.717 1.00 0.00 H new ATOM 0 HH21 ARG A 39 20.704 -8.387 1.577 1.00 0.00 H new ATOM 0 HH22 ARG A 39 21.459 -8.583 -0.008 1.00 0.00 H new ATOM 655 N ARG A 40 20.075 -0.098 3.295 1.00 0.00 N ATOM 656 CA ARG A 40 20.729 1.197 2.946 1.00 0.00 C ATOM 657 C ARG A 40 21.740 1.589 4.027 1.00 0.00 C ATOM 658 O ARG A 40 22.729 2.242 3.756 1.00 0.00 O ATOM 659 CB ARG A 40 19.589 2.216 2.884 1.00 0.00 C ATOM 660 CG ARG A 40 20.140 3.576 2.453 1.00 0.00 C ATOM 661 CD ARG A 40 19.029 4.391 1.786 1.00 0.00 C ATOM 662 NE ARG A 40 18.901 3.817 0.419 1.00 0.00 N ATOM 663 CZ ARG A 40 18.880 4.606 -0.621 1.00 0.00 C ATOM 664 NH1 ARG A 40 17.997 5.563 -0.696 1.00 0.00 N ATOM 665 NH2 ARG A 40 19.742 4.436 -1.587 1.00 0.00 N ATOM 0 H ARG A 40 19.094 -0.030 3.565 1.00 0.00 H new ATOM 0 HA ARG A 40 21.276 1.140 2.005 1.00 0.00 H new ATOM 0 HB2 ARG A 40 18.827 1.882 2.180 1.00 0.00 H new ATOM 0 HB3 ARG A 40 19.109 2.299 3.859 1.00 0.00 H new ATOM 0 HG2 ARG A 40 20.530 4.113 3.318 1.00 0.00 H new ATOM 0 HG3 ARG A 40 20.971 3.440 1.761 1.00 0.00 H new ATOM 0 HD2 ARG A 40 18.093 4.309 2.338 1.00 0.00 H new ATOM 0 HD3 ARG A 40 19.285 5.450 1.748 1.00 0.00 H new ATOM 0 HE ARG A 40 18.830 2.807 0.295 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.323 5.695 0.058 1.00 0.00 H new ATOM 0 HH12 ARG A 40 17.981 6.179 -1.509 1.00 0.00 H new ATOM 0 HH21 ARG A 40 20.432 3.687 -1.529 1.00 0.00 H new ATOM 0 HH22 ARG A 40 19.726 5.052 -2.400 1.00 0.00 H new ATOM 679 N SER A 41 21.497 1.198 5.249 1.00 0.00 N ATOM 680 CA SER A 41 22.444 1.549 6.348 1.00 0.00 C ATOM 681 C SER A 41 23.712 0.699 6.248 1.00 0.00 C ATOM 682 O SER A 41 24.807 1.211 6.112 1.00 0.00 O ATOM 683 CB SER A 41 21.688 1.222 7.634 1.00 0.00 C ATOM 684 OG SER A 41 21.850 2.288 8.560 1.00 0.00 O ATOM 0 H SER A 41 20.685 0.651 5.534 1.00 0.00 H new ATOM 0 HA SER A 41 22.756 2.592 6.306 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.630 1.070 7.419 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.063 0.293 8.063 1.00 0.00 H new ATOM 0 HG SER A 41 21.364 2.081 9.385 1.00 0.00 H new ATOM 791 N ASP A 49 28.994 -5.872 8.057 1.00 0.00 N ATOM 792 CA ASP A 49 27.663 -6.509 8.289 1.00 0.00 C ATOM 793 C ASP A 49 27.841 -7.928 8.839 1.00 0.00 C ATOM 794 O ASP A 49 27.107 -8.365 9.703 1.00 0.00 O ATOM 795 CB ASP A 49 26.988 -6.543 6.915 1.00 0.00 C ATOM 796 CG ASP A 49 27.859 -7.325 5.929 1.00 0.00 C ATOM 797 OD1 ASP A 49 28.917 -6.827 5.579 1.00 0.00 O ATOM 798 OD2 ASP A 49 27.454 -8.408 5.541 1.00 0.00 O ATOM 0 HA ASP A 49 27.067 -5.960 9.018 1.00 0.00 H new ATOM 0 HB2 ASP A 49 26.005 -7.008 6.994 1.00 0.00 H new ATOM 0 HB3 ASP A 49 26.832 -5.527 6.551 1.00 0.00 H new ATOM 803 N LEU A 50 28.811 -8.649 8.342 1.00 0.00 N ATOM 804 CA LEU A 50 29.038 -10.040 8.834 1.00 0.00 C ATOM 805 C LEU A 50 29.612 -10.013 10.254 1.00 0.00 C ATOM 806 O LEU A 50 29.229 -10.795 11.102 1.00 0.00 O ATOM 807 CB LEU A 50 30.048 -10.647 7.858 1.00 0.00 C ATOM 808 CG LEU A 50 29.811 -12.153 7.749 1.00 0.00 C ATOM 809 CD1 LEU A 50 28.461 -12.412 7.078 1.00 0.00 C ATOM 810 CD2 LEU A 50 30.925 -12.783 6.909 1.00 0.00 C ATOM 0 H LEU A 50 29.456 -8.335 7.617 1.00 0.00 H new ATOM 0 HA LEU A 50 28.115 -10.618 8.876 1.00 0.00 H new ATOM 0 HB2 LEU A 50 29.948 -10.181 6.878 1.00 0.00 H new ATOM 0 HB3 LEU A 50 31.064 -10.452 8.202 1.00 0.00 H new ATOM 0 HG LEU A 50 29.811 -12.593 8.746 1.00 0.00 H new ATOM 0 HD11 LEU A 50 28.293 -13.486 7.001 1.00 0.00 H new ATOM 0 HD12 LEU A 50 27.666 -11.962 7.674 1.00 0.00 H new ATOM 0 HD13 LEU A 50 28.460 -11.972 6.081 1.00 0.00 H new ATOM 0 HD21 LEU A 50 30.758 -13.857 6.830 1.00 0.00 H new ATOM 0 HD22 LEU A 50 30.923 -12.341 5.913 1.00 0.00 H new ATOM 0 HD23 LEU A 50 31.888 -12.600 7.386 1.00 0.00 H new ATOM 822 N GLN A 51 30.529 -9.121 10.515 1.00 0.00 N ATOM 823 CA GLN A 51 31.131 -9.042 11.879 1.00 0.00 C ATOM 824 C GLN A 51 30.074 -8.617 12.902 1.00 0.00 C ATOM 825 O GLN A 51 29.972 -9.181 13.974 1.00 0.00 O ATOM 826 CB GLN A 51 32.229 -7.983 11.770 1.00 0.00 C ATOM 827 CG GLN A 51 33.431 -8.403 12.617 1.00 0.00 C ATOM 828 CD GLN A 51 34.550 -7.371 12.464 1.00 0.00 C ATOM 829 OE1 GLN A 51 34.319 -6.184 12.585 1.00 0.00 O ATOM 830 NE2 GLN A 51 35.763 -7.774 12.201 1.00 0.00 N ATOM 0 H GLN A 51 30.888 -8.443 9.843 1.00 0.00 H new ATOM 0 HA GLN A 51 31.524 -10.003 12.211 1.00 0.00 H new ATOM 0 HB2 GLN A 51 32.529 -7.861 10.729 1.00 0.00 H new ATOM 0 HB3 GLN A 51 31.852 -7.018 12.108 1.00 0.00 H new ATOM 0 HG2 GLN A 51 33.140 -8.487 13.664 1.00 0.00 H new ATOM 0 HG3 GLN A 51 33.783 -9.386 12.305 1.00 0.00 H new ATOM 0 HE21 GLN A 51 35.959 -8.770 12.099 1.00 0.00 H new ATOM 0 HE22 GLN A 51 36.515 -7.093 12.097 1.00 0.00 H new ATOM 839 N GLU A 52 29.292 -7.622 12.580 1.00 0.00 N ATOM 840 CA GLU A 52 28.241 -7.157 13.533 1.00 0.00 C ATOM 841 C GLU A 52 27.244 -8.284 13.815 1.00 0.00 C ATOM 842 O GLU A 52 26.833 -8.494 14.940 1.00 0.00 O ATOM 843 CB GLU A 52 27.548 -5.992 12.824 1.00 0.00 C ATOM 844 CG GLU A 52 28.520 -4.819 12.698 1.00 0.00 C ATOM 845 CD GLU A 52 28.469 -3.974 13.972 1.00 0.00 C ATOM 846 OE1 GLU A 52 28.706 -4.525 15.034 1.00 0.00 O ATOM 847 OE2 GLU A 52 28.194 -2.791 13.863 1.00 0.00 O ATOM 0 H GLU A 52 29.335 -7.111 11.699 1.00 0.00 H new ATOM 0 HA GLU A 52 28.660 -6.858 14.494 1.00 0.00 H new ATOM 0 HB2 GLU A 52 27.208 -6.304 11.836 1.00 0.00 H new ATOM 0 HB3 GLU A 52 26.664 -5.687 13.383 1.00 0.00 H new ATOM 0 HG2 GLU A 52 29.532 -5.188 12.534 1.00 0.00 H new ATOM 0 HG3 GLU A 52 28.259 -4.208 11.833 1.00 0.00 H new ATOM 854 N ALA A 53 26.852 -9.010 12.802 1.00 0.00 N ATOM 855 CA ALA A 53 25.880 -10.123 13.012 1.00 0.00 C ATOM 856 C ALA A 53 26.490 -11.196 13.918 1.00 0.00 C ATOM 857 O ALA A 53 25.819 -11.772 14.752 1.00 0.00 O ATOM 858 CB ALA A 53 25.614 -10.689 11.615 1.00 0.00 C ATOM 0 H ALA A 53 27.162 -8.881 11.839 1.00 0.00 H new ATOM 0 HA ALA A 53 24.964 -9.783 13.495 1.00 0.00 H new ATOM 0 HB1 ALA A 53 24.906 -11.515 11.686 1.00 0.00 H new ATOM 0 HB2 ALA A 53 25.198 -9.908 10.979 1.00 0.00 H new ATOM 0 HB3 ALA A 53 26.548 -11.048 11.184 1.00 0.00 H new ATOM 864 N GLU A 54 27.759 -11.467 13.761 1.00 0.00 N ATOM 865 CA GLU A 54 28.414 -12.503 14.612 1.00 0.00 C ATOM 866 C GLU A 54 28.638 -11.961 16.027 1.00 0.00 C ATOM 867 O GLU A 54 28.492 -12.670 17.003 1.00 0.00 O ATOM 868 CB GLU A 54 29.754 -12.790 13.931 1.00 0.00 C ATOM 869 CG GLU A 54 30.070 -14.287 14.029 1.00 0.00 C ATOM 870 CD GLU A 54 30.185 -14.881 12.624 1.00 0.00 C ATOM 871 OE1 GLU A 54 30.790 -14.243 11.780 1.00 0.00 O ATOM 872 OE2 GLU A 54 29.665 -15.966 12.418 1.00 0.00 O ATOM 0 H GLU A 54 28.370 -11.016 13.080 1.00 0.00 H new ATOM 0 HA GLU A 54 27.805 -13.402 14.708 1.00 0.00 H new ATOM 0 HB2 GLU A 54 29.715 -12.484 12.886 1.00 0.00 H new ATOM 0 HB3 GLU A 54 30.546 -12.209 14.404 1.00 0.00 H new ATOM 0 HG2 GLU A 54 31.001 -14.437 14.575 1.00 0.00 H new ATOM 0 HG3 GLU A 54 29.286 -14.798 14.588 1.00 0.00 H new ATOM 879 N LYS A 55 28.992 -10.708 16.145 1.00 0.00 N ATOM 880 CA LYS A 55 29.226 -10.120 17.496 1.00 0.00 C ATOM 881 C LYS A 55 27.923 -10.104 18.300 1.00 0.00 C ATOM 882 O LYS A 55 27.928 -10.229 19.510 1.00 0.00 O ATOM 883 CB LYS A 55 29.710 -8.693 17.232 1.00 0.00 C ATOM 884 CG LYS A 55 30.066 -8.022 18.560 1.00 0.00 C ATOM 885 CD LYS A 55 30.791 -6.702 18.287 1.00 0.00 C ATOM 886 CE LYS A 55 31.068 -5.988 19.612 1.00 0.00 C ATOM 887 NZ LYS A 55 29.902 -5.083 19.812 1.00 0.00 N ATOM 0 H LYS A 55 29.129 -10.067 15.364 1.00 0.00 H new ATOM 0 HA LYS A 55 29.949 -10.694 18.075 1.00 0.00 H new ATOM 0 HB2 LYS A 55 30.580 -8.708 16.575 1.00 0.00 H new ATOM 0 HB3 LYS A 55 28.934 -8.123 16.721 1.00 0.00 H new ATOM 0 HG2 LYS A 55 29.162 -7.839 19.141 1.00 0.00 H new ATOM 0 HG3 LYS A 55 30.699 -8.681 19.154 1.00 0.00 H new ATOM 0 HD2 LYS A 55 31.727 -6.891 17.761 1.00 0.00 H new ATOM 0 HD3 LYS A 55 30.184 -6.068 17.640 1.00 0.00 H new ATOM 0 HE2 LYS A 55 31.161 -6.700 20.432 1.00 0.00 H new ATOM 0 HE3 LYS A 55 32.001 -5.426 19.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 30.019 -4.558 20.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 29.843 -4.412 19.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 29.029 -5.646 19.855 1.00 0.00 H new ATOM 901 N THR A 56 26.808 -9.951 17.637 1.00 0.00 N ATOM 902 CA THR A 56 25.503 -9.927 18.363 1.00 0.00 C ATOM 903 C THR A 56 25.268 -11.262 19.072 1.00 0.00 C ATOM 904 O THR A 56 24.663 -11.318 20.126 1.00 0.00 O ATOM 905 CB THR A 56 24.448 -9.702 17.278 1.00 0.00 C ATOM 906 OG1 THR A 56 24.849 -8.623 16.445 1.00 0.00 O ATOM 907 CG2 THR A 56 23.104 -9.374 17.931 1.00 0.00 C ATOM 0 H THR A 56 26.743 -9.842 16.625 1.00 0.00 H new ATOM 0 HA THR A 56 25.471 -9.151 19.128 1.00 0.00 H new ATOM 0 HB THR A 56 24.346 -10.606 16.677 1.00 0.00 H new ATOM 0 HG1 THR A 56 25.337 -8.972 15.670 1.00 0.00 H new ATOM 0 HG21 THR A 56 22.353 -9.214 17.157 1.00 0.00 H new ATOM 0 HG22 THR A 56 22.797 -10.203 18.568 1.00 0.00 H new ATOM 0 HG23 THR A 56 23.203 -8.471 18.533 1.00 0.00 H new