USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 1 CYS N :NH3+ -153:sc= 0.279 (180deg=0.042) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0611 USER MOD Single : A 4 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0195) USER MOD Single : A 5 ASN : amide:sc= -0.178 K(o=-0.18,f=-1.6!) USER MOD Single : A 10 ASN : amide:sc= -0.535 K(o=-0.53,f=-13!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 6:sc= 0.294 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.14 K(o=-0.14,f=-3.1) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -2.82! C(o=-2.8!,f=-5.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.766 0.378 0.728 1.00 21.02 N ATOM 2 CA CYS A 1 2.436 0.337 -0.566 1.00 52.01 C ATOM 3 C CYS A 1 3.490 -0.766 -0.598 1.00 41.33 C ATOM 4 O CYS A 1 3.932 -1.247 0.445 1.00 52.14 O ATOM 5 CB CYS A 1 3.086 1.688 -0.870 1.00 52.24 C ATOM 6 SG CYS A 1 4.226 2.273 0.424 1.00 2.12 S ATOM 0 H1 CYS A 1 0.808 0.767 0.611 1.00 21.02 H new ATOM 0 H2 CYS A 1 1.704 -0.584 1.117 1.00 21.02 H new ATOM 0 H3 CYS A 1 2.307 0.981 1.380 1.00 21.02 H new ATOM 0 HA CYS A 1 1.687 0.122 -1.328 1.00 52.01 H new ATOM 0 HB2 CYS A 1 3.630 1.614 -1.812 1.00 52.24 H new ATOM 0 HB3 CYS A 1 2.302 2.432 -1.012 1.00 52.24 H new ATOM 11 N ALA A 2 3.889 -1.161 -1.803 1.00 53.41 N ATOM 12 CA ALA A 2 4.892 -2.204 -1.972 1.00 22.23 C ATOM 13 C ALA A 2 6.297 -1.656 -1.746 1.00 63.24 C ATOM 14 O ALA A 2 6.589 -0.510 -2.087 1.00 12.34 O ATOM 15 CB ALA A 2 4.781 -2.824 -3.357 1.00 23.22 C ATOM 0 H ALA A 2 3.532 -0.774 -2.677 1.00 53.41 H new ATOM 0 HA ALA A 2 4.707 -2.976 -1.225 1.00 22.23 H new ATOM 0 HB1 ALA A 2 5.537 -3.602 -3.469 1.00 23.22 H new ATOM 0 HB2 ALA A 2 3.790 -3.260 -3.482 1.00 23.22 H new ATOM 0 HB3 ALA A 2 4.937 -2.055 -4.113 1.00 23.22 H new ATOM 21 N SER A 3 7.164 -2.483 -1.170 1.00 44.42 N ATOM 22 CA SER A 3 8.538 -2.079 -0.895 1.00 44.21 C ATOM 23 C SER A 3 9.399 -2.192 -2.150 1.00 23.14 C ATOM 24 O SER A 3 8.927 -2.615 -3.205 1.00 64.40 O ATOM 25 CB SER A 3 9.131 -2.938 0.223 1.00 32.42 C ATOM 26 OG SER A 3 10.391 -2.440 0.636 1.00 2.34 O ATOM 0 H SER A 3 6.939 -3.436 -0.885 1.00 44.42 H new ATOM 0 HA SER A 3 8.527 -1.037 -0.575 1.00 44.21 H new ATOM 0 HB2 SER A 3 8.448 -2.957 1.072 1.00 32.42 H new ATOM 0 HB3 SER A 3 9.239 -3.966 -0.122 1.00 32.42 H new ATOM 0 HG SER A 3 10.748 -3.006 1.352 1.00 2.34 H new ATOM 32 N LYS A 4 10.666 -1.810 -2.026 1.00 61.44 N ATOM 33 CA LYS A 4 11.596 -1.869 -3.148 1.00 71.20 C ATOM 34 C LYS A 4 11.790 -3.307 -3.619 1.00 2.01 C ATOM 35 O LYS A 4 12.058 -4.201 -2.818 1.00 22.32 O ATOM 36 CB LYS A 4 12.945 -1.265 -2.751 1.00 54.53 C ATOM 37 CG LYS A 4 13.702 -2.089 -1.725 1.00 2.43 C ATOM 38 CD LYS A 4 14.825 -2.885 -2.368 1.00 31.43 C ATOM 39 CE LYS A 4 16.135 -2.113 -2.355 1.00 10.31 C ATOM 40 NZ LYS A 4 16.405 -1.457 -3.664 1.00 51.13 N ATOM 0 H LYS A 4 11.072 -1.456 -1.160 1.00 61.44 H new ATOM 0 HA LYS A 4 11.173 -1.290 -3.969 1.00 71.20 H new ATOM 0 HB2 LYS A 4 13.561 -1.156 -3.643 1.00 54.53 H new ATOM 0 HB3 LYS A 4 12.782 -0.264 -2.352 1.00 54.53 H new ATOM 0 HG2 LYS A 4 14.113 -1.431 -0.960 1.00 2.43 H new ATOM 0 HG3 LYS A 4 13.014 -2.769 -1.224 1.00 2.43 H new ATOM 0 HD2 LYS A 4 14.953 -3.829 -1.838 1.00 31.43 H new ATOM 0 HD3 LYS A 4 14.556 -3.130 -3.396 1.00 31.43 H new ATOM 0 HE2 LYS A 4 16.104 -1.358 -1.570 1.00 10.31 H new ATOM 0 HE3 LYS A 4 16.954 -2.791 -2.113 1.00 10.31 H new ATOM 0 HZ1 LYS A 4 17.338 -0.998 -3.636 1.00 51.13 H new ATOM 0 HZ2 LYS A 4 16.393 -2.172 -4.419 1.00 51.13 H new ATOM 0 HZ3 LYS A 4 15.673 -0.742 -3.852 1.00 51.13 H new ATOM 54 N ASN A 5 11.655 -3.521 -4.924 1.00 34.14 N ATOM 55 CA ASN A 5 11.816 -4.851 -5.501 1.00 3.42 C ATOM 56 C ASN A 5 10.713 -5.789 -5.023 1.00 34.22 C ATOM 57 O ASN A 5 10.806 -7.005 -5.185 1.00 73.31 O ATOM 58 CB ASN A 5 13.185 -5.426 -5.133 1.00 4.02 C ATOM 59 CG ASN A 5 13.615 -6.540 -6.068 1.00 33.12 C ATOM 60 OD1 ASN A 5 13.158 -6.619 -7.208 1.00 72.12 O ATOM 61 ND2 ASN A 5 14.497 -7.408 -5.587 1.00 62.44 N ATOM 0 H ASN A 5 11.435 -2.791 -5.601 1.00 34.14 H new ATOM 0 HA ASN A 5 11.746 -4.761 -6.585 1.00 3.42 H new ATOM 0 HB2 ASN A 5 13.929 -4.629 -5.156 1.00 4.02 H new ATOM 0 HB3 ASN A 5 13.154 -5.805 -4.111 1.00 4.02 H new ATOM 0 HD21 ASN A 5 14.823 -8.180 -6.169 1.00 62.44 H new ATOM 0 HD22 ASN A 5 14.849 -7.303 -4.635 1.00 62.44 H new ATOM 68 N GLU A 6 9.669 -5.215 -4.433 1.00 54.44 N ATOM 69 CA GLU A 6 8.547 -6.000 -3.932 1.00 24.51 C ATOM 70 C GLU A 6 7.532 -6.268 -5.039 1.00 52.31 C ATOM 71 O GLU A 6 7.590 -5.661 -6.109 1.00 15.45 O ATOM 72 CB GLU A 6 7.869 -5.277 -2.767 1.00 4.33 C ATOM 73 CG GLU A 6 7.261 -6.215 -1.739 1.00 33.45 C ATOM 74 CD GLU A 6 8.257 -7.230 -1.213 1.00 4.05 C ATOM 75 OE1 GLU A 6 9.432 -6.859 -1.010 1.00 41.51 O ATOM 76 OE2 GLU A 6 7.862 -8.396 -1.003 1.00 54.11 O ATOM 0 H GLU A 6 9.577 -4.209 -4.290 1.00 54.44 H new ATOM 0 HA GLU A 6 8.935 -6.956 -3.580 1.00 24.51 H new ATOM 0 HB2 GLU A 6 8.600 -4.636 -2.274 1.00 4.33 H new ATOM 0 HB3 GLU A 6 7.088 -4.626 -3.160 1.00 4.33 H new ATOM 0 HG2 GLU A 6 6.870 -5.631 -0.906 1.00 33.45 H new ATOM 0 HG3 GLU A 6 6.416 -6.739 -2.186 1.00 33.45 H new ATOM 83 N ARG A 7 6.603 -7.181 -4.774 1.00 41.32 N ATOM 84 CA ARG A 7 5.576 -7.530 -5.748 1.00 32.22 C ATOM 85 C ARG A 7 4.522 -6.431 -5.845 1.00 43.31 C ATOM 86 O ARG A 7 3.909 -6.054 -4.846 1.00 52.33 O ATOM 87 CB ARG A 7 4.912 -8.855 -5.367 1.00 41.03 C ATOM 88 CG ARG A 7 5.822 -10.061 -5.530 1.00 64.22 C ATOM 89 CD ARG A 7 5.077 -11.246 -6.125 1.00 14.35 C ATOM 90 NE ARG A 7 4.658 -12.199 -5.100 1.00 54.51 N ATOM 91 CZ ARG A 7 4.047 -13.347 -5.370 1.00 50.12 C ATOM 92 NH1 ARG A 7 3.786 -13.683 -6.626 1.00 30.42 N ATOM 93 NH2 ARG A 7 3.697 -14.162 -4.383 1.00 55.42 N ATOM 0 H ARG A 7 6.541 -7.692 -3.893 1.00 41.32 H new ATOM 0 HA ARG A 7 6.055 -7.637 -6.721 1.00 32.22 H new ATOM 0 HB2 ARG A 7 4.578 -8.800 -4.331 1.00 41.03 H new ATOM 0 HB3 ARG A 7 4.023 -8.996 -5.981 1.00 41.03 H new ATOM 0 HG2 ARG A 7 6.663 -9.799 -6.172 1.00 64.22 H new ATOM 0 HG3 ARG A 7 6.236 -10.340 -4.561 1.00 64.22 H new ATOM 0 HD2 ARG A 7 4.202 -10.889 -6.668 1.00 14.35 H new ATOM 0 HD3 ARG A 7 5.717 -11.750 -6.849 1.00 14.35 H new ATOM 0 HE ARG A 7 4.845 -11.970 -4.124 1.00 54.51 H new ATOM 0 HH11 ARG A 7 4.055 -13.059 -7.387 1.00 30.42 H new ATOM 0 HH12 ARG A 7 3.317 -14.565 -6.831 1.00 30.42 H new ATOM 0 HH21 ARG A 7 3.897 -13.907 -3.416 1.00 55.42 H new ATOM 0 HH22 ARG A 7 3.228 -15.043 -4.591 1.00 55.42 H new ATOM 107 N CYS A 8 4.318 -5.920 -7.055 1.00 1.54 N ATOM 108 CA CYS A 8 3.340 -4.863 -7.284 1.00 2.35 C ATOM 109 C CYS A 8 2.363 -5.256 -8.387 1.00 52.15 C ATOM 110 O CYS A 8 2.553 -6.261 -9.071 1.00 21.24 O ATOM 111 CB CYS A 8 4.047 -3.557 -7.654 1.00 34.12 C ATOM 112 SG CYS A 8 4.769 -3.551 -9.326 1.00 24.01 S ATOM 0 H CYS A 8 4.817 -6.221 -7.892 1.00 1.54 H new ATOM 0 HA CYS A 8 2.778 -4.715 -6.362 1.00 2.35 H new ATOM 0 HB2 CYS A 8 3.335 -2.736 -7.574 1.00 34.12 H new ATOM 0 HB3 CYS A 8 4.837 -3.366 -6.928 1.00 34.12 H new ATOM 117 N GLY A 9 1.315 -4.454 -8.556 1.00 63.41 N ATOM 118 CA GLY A 9 0.324 -4.735 -9.578 1.00 13.30 C ATOM 119 C GLY A 9 0.385 -3.752 -10.730 1.00 51.23 C ATOM 120 O GLY A 9 1.055 -2.724 -10.643 1.00 65.22 O ATOM 0 H GLY A 9 1.135 -3.616 -8.004 1.00 63.41 H new ATOM 0 HA2 GLY A 9 0.475 -5.745 -9.958 1.00 13.30 H new ATOM 0 HA3 GLY A 9 -0.671 -4.707 -9.133 1.00 13.30 H new ATOM 124 N ASN A 10 -0.316 -4.069 -11.814 1.00 50.32 N ATOM 125 CA ASN A 10 -0.337 -3.206 -12.990 1.00 64.42 C ATOM 126 C ASN A 10 -1.502 -3.565 -13.908 1.00 24.44 C ATOM 127 O ASN A 10 -1.516 -4.632 -14.521 1.00 31.33 O ATOM 128 CB ASN A 10 0.984 -3.320 -13.755 1.00 75.52 C ATOM 129 CG ASN A 10 1.102 -2.289 -14.861 1.00 21.22 C ATOM 130 OD1 ASN A 10 0.101 -1.743 -15.325 1.00 3.42 O ATOM 131 ND2 ASN A 10 2.330 -2.019 -15.288 1.00 51.03 N ATOM 0 H ASN A 10 -0.877 -4.916 -11.903 1.00 50.32 H new ATOM 0 HA ASN A 10 -0.467 -2.178 -12.653 1.00 64.42 H new ATOM 0 HB2 ASN A 10 1.815 -3.200 -13.060 1.00 75.52 H new ATOM 0 HB3 ASN A 10 1.068 -4.319 -14.183 1.00 75.52 H new ATOM 0 HD21 ASN A 10 2.473 -1.334 -16.030 1.00 51.03 H new ATOM 0 HD22 ASN A 10 3.131 -2.496 -14.874 1.00 51.03 H new ATOM 138 N ALA A 11 -2.476 -2.666 -13.997 1.00 32.32 N ATOM 139 CA ALA A 11 -3.644 -2.887 -14.841 1.00 1.40 C ATOM 140 C ALA A 11 -3.239 -3.079 -16.299 1.00 11.04 C ATOM 141 O ALA A 11 -3.876 -3.833 -17.036 1.00 44.31 O ATOM 142 CB ALA A 11 -4.616 -1.724 -14.710 1.00 55.14 C ATOM 0 H ALA A 11 -2.480 -1.778 -13.495 1.00 32.32 H new ATOM 0 HA ALA A 11 -4.138 -3.799 -14.505 1.00 1.40 H new ATOM 0 HB1 ALA A 11 -5.484 -1.902 -15.345 1.00 55.14 H new ATOM 0 HB2 ALA A 11 -4.938 -1.634 -13.673 1.00 55.14 H new ATOM 0 HB3 ALA A 11 -4.123 -0.802 -15.018 1.00 55.14 H new ATOM 148 N LEU A 12 -2.178 -2.393 -16.708 1.00 41.03 N ATOM 149 CA LEU A 12 -1.688 -2.488 -18.079 1.00 51.12 C ATOM 150 C LEU A 12 -1.273 -3.918 -18.412 1.00 15.35 C ATOM 151 O LEU A 12 -1.268 -4.319 -19.576 1.00 11.43 O ATOM 152 CB LEU A 12 -0.505 -1.541 -18.286 1.00 0.43 C ATOM 153 CG LEU A 12 -0.710 -0.099 -17.820 1.00 14.31 C ATOM 154 CD1 LEU A 12 0.495 0.756 -18.181 1.00 32.30 C ATOM 155 CD2 LEU A 12 -1.979 0.482 -18.427 1.00 13.14 C ATOM 0 H LEU A 12 -1.640 -1.765 -16.110 1.00 41.03 H new ATOM 0 HA LEU A 12 -2.498 -2.199 -18.748 1.00 51.12 H new ATOM 0 HB2 LEU A 12 0.359 -1.951 -17.763 1.00 0.43 H new ATOM 0 HB3 LEU A 12 -0.258 -1.527 -19.348 1.00 0.43 H new ATOM 0 HG LEU A 12 -0.817 -0.100 -16.735 1.00 14.31 H new ATOM 0 HD11 LEU A 12 0.330 1.779 -17.841 1.00 32.30 H new ATOM 0 HD12 LEU A 12 1.385 0.352 -17.699 1.00 32.30 H new ATOM 0 HD13 LEU A 12 0.634 0.751 -19.262 1.00 32.30 H new ATOM 0 HD21 LEU A 12 -2.109 1.509 -18.085 1.00 13.14 H new ATOM 0 HD22 LEU A 12 -1.901 0.469 -19.514 1.00 13.14 H new ATOM 0 HD23 LEU A 12 -2.837 -0.115 -18.118 1.00 13.14 H new ATOM 167 N TYR A 13 -0.929 -4.683 -17.382 1.00 2.53 N ATOM 168 CA TYR A 13 -0.513 -6.068 -17.564 1.00 45.11 C ATOM 169 C TYR A 13 -1.590 -7.030 -17.073 1.00 11.33 C ATOM 170 O TYR A 13 -1.331 -8.213 -16.856 1.00 44.41 O ATOM 171 CB TYR A 13 0.799 -6.331 -16.821 1.00 55.43 C ATOM 172 CG TYR A 13 2.031 -6.082 -17.662 1.00 32.45 C ATOM 173 CD1 TYR A 13 2.499 -4.792 -17.879 1.00 31.22 C ATOM 174 CD2 TYR A 13 2.726 -7.137 -18.239 1.00 23.40 C ATOM 175 CE1 TYR A 13 3.624 -4.560 -18.646 1.00 70.43 C ATOM 176 CE2 TYR A 13 3.853 -6.915 -19.007 1.00 20.04 C ATOM 177 CZ TYR A 13 4.298 -5.625 -19.208 1.00 12.04 C ATOM 178 OH TYR A 13 5.419 -5.399 -19.973 1.00 31.21 O ATOM 0 H TYR A 13 -0.930 -4.367 -16.412 1.00 2.53 H new ATOM 0 HA TYR A 13 -0.359 -6.237 -18.630 1.00 45.11 H new ATOM 0 HB2 TYR A 13 0.839 -5.696 -15.936 1.00 55.43 H new ATOM 0 HB3 TYR A 13 0.809 -7.364 -16.473 1.00 55.43 H new ATOM 0 HD1 TYR A 13 1.974 -3.956 -17.440 1.00 31.22 H new ATOM 0 HD2 TYR A 13 2.380 -8.148 -18.085 1.00 23.40 H new ATOM 0 HE1 TYR A 13 3.974 -3.551 -18.805 1.00 70.43 H new ATOM 0 HE2 TYR A 13 4.382 -7.747 -19.447 1.00 20.04 H new ATOM 0 HH TYR A 13 5.775 -6.254 -20.293 1.00 31.21 H new ATOM 188 N GLY A 14 -2.802 -6.512 -16.899 1.00 53.44 N ATOM 189 CA GLY A 14 -3.902 -7.337 -16.435 1.00 53.24 C ATOM 190 C GLY A 14 -3.601 -8.015 -15.114 1.00 10.14 C ATOM 191 O GLY A 14 -4.064 -9.127 -14.857 1.00 52.21 O ATOM 0 H GLY A 14 -3.042 -5.536 -17.071 1.00 53.44 H new ATOM 0 HA2 GLY A 14 -4.795 -6.721 -16.328 1.00 53.24 H new ATOM 0 HA3 GLY A 14 -4.126 -8.095 -17.186 1.00 53.24 H new ATOM 195 N THR A 15 -2.821 -7.345 -14.271 1.00 24.30 N ATOM 196 CA THR A 15 -2.455 -7.891 -12.970 1.00 13.01 C ATOM 197 C THR A 15 -2.950 -6.996 -11.840 1.00 13.24 C ATOM 198 O THR A 15 -2.646 -5.803 -11.799 1.00 72.43 O ATOM 199 CB THR A 15 -0.930 -8.065 -12.842 1.00 11.44 C ATOM 200 OG1 THR A 15 -0.262 -6.892 -13.319 1.00 43.23 O ATOM 201 CG2 THR A 15 -0.456 -9.279 -13.625 1.00 60.31 C ATOM 0 H THR A 15 -2.431 -6.423 -14.466 1.00 24.30 H new ATOM 0 HA THR A 15 -2.932 -8.868 -12.892 1.00 13.01 H new ATOM 0 HB THR A 15 -0.691 -8.216 -11.789 1.00 11.44 H new ATOM 0 HG1 THR A 15 -0.925 -6.205 -13.539 1.00 43.23 H new ATOM 0 HG21 THR A 15 0.624 -9.381 -13.519 1.00 60.31 H new ATOM 0 HG22 THR A 15 -0.945 -10.174 -13.240 1.00 60.31 H new ATOM 0 HG23 THR A 15 -0.707 -9.153 -14.678 1.00 60.31 H new ATOM 209 N LYS A 16 -3.714 -7.578 -10.922 1.00 14.13 N ATOM 210 CA LYS A 16 -4.251 -6.834 -9.788 1.00 43.22 C ATOM 211 C LYS A 16 -3.359 -6.995 -8.561 1.00 15.21 C ATOM 212 O LYS A 16 -3.428 -8.003 -7.860 1.00 32.42 O ATOM 213 CB LYS A 16 -5.670 -7.307 -9.467 1.00 31.24 C ATOM 214 CG LYS A 16 -6.720 -6.779 -10.429 1.00 11.04 C ATOM 215 CD LYS A 16 -8.126 -7.010 -9.901 1.00 72.02 C ATOM 216 CE LYS A 16 -8.992 -7.735 -10.920 1.00 63.04 C ATOM 217 NZ LYS A 16 -10.435 -7.410 -10.753 1.00 73.33 N ATOM 0 H LYS A 16 -3.976 -8.564 -10.941 1.00 14.13 H new ATOM 0 HA LYS A 16 -4.280 -5.778 -10.058 1.00 43.22 H new ATOM 0 HB2 LYS A 16 -5.692 -8.397 -9.480 1.00 31.24 H new ATOM 0 HB3 LYS A 16 -5.927 -6.995 -8.455 1.00 31.24 H new ATOM 0 HG2 LYS A 16 -6.562 -5.713 -10.592 1.00 11.04 H new ATOM 0 HG3 LYS A 16 -6.608 -7.269 -11.396 1.00 11.04 H new ATOM 0 HD2 LYS A 16 -8.079 -7.593 -8.981 1.00 72.02 H new ATOM 0 HD3 LYS A 16 -8.583 -6.053 -9.649 1.00 72.02 H new ATOM 0 HE2 LYS A 16 -8.673 -7.464 -11.926 1.00 63.04 H new ATOM 0 HE3 LYS A 16 -8.848 -8.811 -10.819 1.00 63.04 H new ATOM 0 HZ1 LYS A 16 -10.991 -7.924 -11.466 1.00 73.33 H new ATOM 0 HZ2 LYS A 16 -10.747 -7.692 -9.802 1.00 73.33 H new ATOM 0 HZ3 LYS A 16 -10.577 -6.387 -10.875 1.00 73.33 H new ATOM 231 N GLY A 17 -2.524 -5.992 -8.306 1.00 64.52 N ATOM 232 CA GLY A 17 -1.632 -6.043 -7.162 1.00 51.42 C ATOM 233 C GLY A 17 -1.431 -4.682 -6.524 1.00 64.42 C ATOM 234 O GLY A 17 -1.934 -3.667 -7.005 1.00 14.15 O ATOM 0 H GLY A 17 -2.449 -5.146 -8.871 1.00 64.52 H new ATOM 0 HA2 GLY A 17 -2.036 -6.733 -6.421 1.00 51.42 H new ATOM 0 HA3 GLY A 17 -0.667 -6.441 -7.475 1.00 51.42 H new ATOM 238 N PRO A 18 -0.679 -4.651 -5.414 1.00 1.22 N ATOM 239 CA PRO A 18 -0.396 -3.411 -4.684 1.00 61.14 C ATOM 240 C PRO A 18 0.534 -2.483 -5.458 1.00 52.31 C ATOM 241 O PRO A 18 1.341 -2.932 -6.270 1.00 63.40 O ATOM 242 CB PRO A 18 0.283 -3.901 -3.403 1.00 13.34 C ATOM 243 CG PRO A 18 0.880 -5.215 -3.769 1.00 21.53 C ATOM 244 CD PRO A 18 -0.047 -5.823 -4.785 1.00 42.11 C ATOM 0 HA PRO A 18 -1.299 -2.826 -4.507 1.00 61.14 H new ATOM 0 HB2 PRO A 18 1.046 -3.199 -3.066 1.00 13.34 H new ATOM 0 HB3 PRO A 18 -0.435 -4.005 -2.590 1.00 13.34 H new ATOM 0 HG2 PRO A 18 1.881 -5.087 -4.181 1.00 21.53 H new ATOM 0 HG3 PRO A 18 0.975 -5.858 -2.894 1.00 21.53 H new ATOM 0 HD2 PRO A 18 0.495 -6.427 -5.513 1.00 42.11 H new ATOM 0 HD3 PRO A 18 -0.785 -6.475 -4.317 1.00 42.11 H new ATOM 252 N GLY A 19 0.415 -1.184 -5.200 1.00 54.34 N ATOM 253 CA GLY A 19 1.251 -0.212 -5.881 1.00 21.51 C ATOM 254 C GLY A 19 2.521 0.098 -5.113 1.00 71.14 C ATOM 255 O GLY A 19 2.514 0.155 -3.883 1.00 74.33 O ATOM 0 H GLY A 19 -0.245 -0.787 -4.532 1.00 54.34 H new ATOM 0 HA2 GLY A 19 1.511 -0.590 -6.870 1.00 21.51 H new ATOM 0 HA3 GLY A 19 0.686 0.708 -6.030 1.00 21.51 H new ATOM 259 N CYS A 20 3.615 0.298 -5.840 1.00 4.13 N ATOM 260 CA CYS A 20 4.900 0.602 -5.220 1.00 53.25 C ATOM 261 C CYS A 20 4.843 1.934 -4.477 1.00 23.52 C ATOM 262 O CYS A 20 4.171 2.870 -4.908 1.00 54.31 O ATOM 263 CB CYS A 20 6.003 0.643 -6.279 1.00 42.45 C ATOM 264 SG CYS A 20 6.226 -0.923 -7.182 1.00 51.05 S ATOM 0 H CYS A 20 3.638 0.255 -6.859 1.00 4.13 H new ATOM 0 HA CYS A 20 5.125 -0.186 -4.501 1.00 53.25 H new ATOM 0 HB2 CYS A 20 5.776 1.433 -6.994 1.00 42.45 H new ATOM 0 HB3 CYS A 20 6.944 0.910 -5.798 1.00 42.45 H new ATOM 269 N CYS A 21 5.555 2.010 -3.357 1.00 73.11 N ATOM 270 CA CYS A 21 5.587 3.225 -2.552 1.00 73.02 C ATOM 271 C CYS A 21 5.923 4.439 -3.413 1.00 41.13 C ATOM 272 O CYS A 21 5.180 5.419 -3.440 1.00 10.14 O ATOM 273 CB CYS A 21 6.610 3.087 -1.423 1.00 43.24 C ATOM 274 SG CYS A 21 6.115 1.929 -0.108 1.00 31.42 S ATOM 0 H CYS A 21 6.118 1.244 -2.987 1.00 73.11 H new ATOM 0 HA CYS A 21 4.597 3.371 -2.120 1.00 73.02 H new ATOM 0 HB2 CYS A 21 7.559 2.756 -1.845 1.00 43.24 H new ATOM 0 HB3 CYS A 21 6.783 4.069 -0.982 1.00 43.24 H new ATOM 279 N ASN A 22 7.049 4.365 -4.116 1.00 54.34 N ATOM 280 CA ASN A 22 7.484 5.458 -4.979 1.00 1.04 C ATOM 281 C ASN A 22 8.549 4.983 -5.962 1.00 44.32 C ATOM 282 O ASN A 22 9.541 4.370 -5.571 1.00 24.11 O ATOM 283 CB ASN A 22 8.030 6.613 -4.137 1.00 12.23 C ATOM 284 CG ASN A 22 9.021 6.146 -3.088 1.00 15.43 C ATOM 285 OD1 ASN A 22 8.653 5.464 -2.131 1.00 3.31 O ATOM 286 ND2 ASN A 22 10.285 6.513 -3.263 1.00 53.33 N ATOM 0 H ASN A 22 7.676 3.561 -4.105 1.00 54.34 H new ATOM 0 HA ASN A 22 6.621 5.807 -5.546 1.00 1.04 H new ATOM 0 HB2 ASN A 22 8.513 7.339 -4.791 1.00 12.23 H new ATOM 0 HB3 ASN A 22 7.202 7.126 -3.648 1.00 12.23 H new ATOM 0 HD21 ASN A 22 10.996 6.229 -2.589 1.00 53.33 H new ATOM 0 HD22 ASN A 22 10.545 7.079 -4.071 1.00 53.33 H new ATOM 293 N GLY A 23 8.336 5.273 -7.242 1.00 63.44 N ATOM 294 CA GLY A 23 9.286 4.869 -8.262 1.00 64.33 C ATOM 295 C GLY A 23 8.607 4.396 -9.532 1.00 64.44 C ATOM 296 O GLY A 23 7.935 5.171 -10.212 1.00 42.33 O ATOM 0 H GLY A 23 7.523 5.780 -7.591 1.00 63.44 H new ATOM 0 HA2 GLY A 23 9.942 5.707 -8.495 1.00 64.33 H new ATOM 0 HA3 GLY A 23 9.916 4.070 -7.871 1.00 64.33 H new ATOM 300 N LYS A 24 8.784 3.119 -9.855 1.00 72.13 N ATOM 301 CA LYS A 24 8.184 2.542 -11.053 1.00 11.15 C ATOM 302 C LYS A 24 8.163 1.019 -10.971 1.00 11.11 C ATOM 303 O LYS A 24 9.050 0.407 -10.375 1.00 72.22 O ATOM 304 CB LYS A 24 8.954 2.986 -12.298 1.00 52.04 C ATOM 305 CG LYS A 24 8.386 2.433 -13.594 1.00 33.32 C ATOM 306 CD LYS A 24 8.346 3.492 -14.683 1.00 24.33 C ATOM 307 CE LYS A 24 9.528 3.360 -15.631 1.00 4.31 C ATOM 308 NZ LYS A 24 10.778 3.913 -15.039 1.00 24.51 N ATOM 0 H LYS A 24 9.338 2.464 -9.304 1.00 72.13 H new ATOM 0 HA LYS A 24 7.156 2.899 -11.123 1.00 11.15 H new ATOM 0 HB2 LYS A 24 8.953 4.075 -12.346 1.00 52.04 H new ATOM 0 HB3 LYS A 24 9.993 2.672 -12.203 1.00 52.04 H new ATOM 0 HG2 LYS A 24 8.992 1.590 -13.927 1.00 33.32 H new ATOM 0 HG3 LYS A 24 7.380 2.053 -13.418 1.00 33.32 H new ATOM 0 HD2 LYS A 24 7.416 3.403 -15.245 1.00 24.33 H new ATOM 0 HD3 LYS A 24 8.351 4.483 -14.229 1.00 24.33 H new ATOM 0 HE2 LYS A 24 9.678 2.310 -15.880 1.00 4.31 H new ATOM 0 HE3 LYS A 24 9.306 3.880 -16.563 1.00 4.31 H new ATOM 0 HZ1 LYS A 24 11.560 3.804 -15.716 1.00 24.51 H new ATOM 0 HZ2 LYS A 24 10.644 4.922 -14.824 1.00 24.51 H new ATOM 0 HZ3 LYS A 24 11.004 3.400 -14.163 1.00 24.51 H new ATOM 322 N CYS A 25 7.146 0.413 -11.574 1.00 71.31 N ATOM 323 CA CYS A 25 7.010 -1.039 -11.571 1.00 14.22 C ATOM 324 C CYS A 25 7.610 -1.644 -12.836 1.00 62.32 C ATOM 325 O CYS A 25 7.452 -1.103 -13.931 1.00 3.11 O ATOM 326 CB CYS A 25 5.536 -1.433 -11.453 1.00 60.32 C ATOM 327 SG CYS A 25 4.947 -1.605 -9.738 1.00 30.10 S ATOM 0 H CYS A 25 6.404 0.905 -12.071 1.00 71.31 H new ATOM 0 HA CYS A 25 7.554 -1.429 -10.710 1.00 14.22 H new ATOM 0 HB2 CYS A 25 4.929 -0.684 -11.961 1.00 60.32 H new ATOM 0 HB3 CYS A 25 5.380 -2.377 -11.976 1.00 60.32 H new ATOM 332 N ILE A 26 8.298 -2.770 -12.678 1.00 4.23 N ATOM 333 CA ILE A 26 8.921 -3.449 -13.807 1.00 21.32 C ATOM 334 C ILE A 26 8.302 -4.825 -14.030 1.00 55.34 C ATOM 335 O ILE A 26 8.631 -5.787 -13.336 1.00 12.54 O ATOM 336 CB ILE A 26 10.439 -3.610 -13.600 1.00 52.10 C ATOM 337 CG1 ILE A 26 10.747 -3.902 -12.130 1.00 61.21 C ATOM 338 CG2 ILE A 26 11.172 -2.359 -14.062 1.00 35.20 C ATOM 339 CD1 ILE A 26 12.146 -4.430 -11.899 1.00 40.55 C ATOM 0 H ILE A 26 8.438 -3.231 -11.779 1.00 4.23 H new ATOM 0 HA ILE A 26 8.746 -2.827 -14.685 1.00 21.32 H new ATOM 0 HB ILE A 26 10.785 -4.452 -14.199 1.00 52.10 H new ATOM 0 HG12 ILE A 26 10.612 -2.989 -11.550 1.00 61.21 H new ATOM 0 HG13 ILE A 26 10.027 -4.628 -11.753 1.00 61.21 H new ATOM 0 HG21 ILE A 26 12.244 -2.488 -13.909 1.00 35.20 H new ATOM 0 HG22 ILE A 26 10.974 -2.191 -15.121 1.00 35.20 H new ATOM 0 HG23 ILE A 26 10.824 -1.501 -13.487 1.00 35.20 H new ATOM 0 HD11 ILE A 26 12.294 -4.615 -10.835 1.00 40.55 H new ATOM 0 HD12 ILE A 26 12.279 -5.360 -12.451 1.00 40.55 H new ATOM 0 HD13 ILE A 26 12.874 -3.696 -12.245 1.00 40.55 H new ATOM 351 N CYS A 27 7.403 -4.911 -15.006 1.00 25.41 N ATOM 352 CA CYS A 27 6.738 -6.169 -15.324 1.00 12.05 C ATOM 353 C CYS A 27 7.561 -6.985 -16.316 1.00 3.11 C ATOM 354 O CYS A 27 8.135 -6.439 -17.259 1.00 21.24 O ATOM 355 CB CYS A 27 5.345 -5.902 -15.898 1.00 20.13 C ATOM 356 SG CYS A 27 4.149 -5.263 -14.681 1.00 60.50 S ATOM 0 H CYS A 27 7.119 -4.124 -15.590 1.00 25.41 H new ATOM 0 HA CYS A 27 6.641 -6.743 -14.402 1.00 12.05 H new ATOM 0 HB2 CYS A 27 5.432 -5.187 -16.716 1.00 20.13 H new ATOM 0 HB3 CYS A 27 4.955 -6.827 -16.323 1.00 20.13 H new ATOM 361 N ARG A 28 7.614 -8.295 -16.097 1.00 2.45 N ATOM 362 CA ARG A 28 8.368 -9.186 -16.970 1.00 53.33 C ATOM 363 C ARG A 28 7.520 -10.384 -17.387 1.00 14.21 C ATOM 364 O ARG A 28 6.589 -10.775 -16.682 1.00 74.11 O ATOM 365 CB ARG A 28 9.640 -9.667 -16.269 1.00 55.34 C ATOM 366 CG ARG A 28 10.471 -10.626 -17.106 1.00 15.20 C ATOM 367 CD ARG A 28 11.862 -10.812 -16.522 1.00 62.11 C ATOM 368 NE ARG A 28 12.781 -11.420 -17.481 1.00 21.03 N ATOM 369 CZ ARG A 28 13.990 -11.867 -17.158 1.00 51.44 C ATOM 370 NH1 ARG A 28 14.423 -11.774 -15.909 1.00 20.12 N ATOM 371 NH2 ARG A 28 14.768 -12.408 -18.087 1.00 41.42 N ATOM 0 H ARG A 28 7.143 -8.763 -15.322 1.00 2.45 H new ATOM 0 HA ARG A 28 8.644 -8.628 -17.865 1.00 53.33 H new ATOM 0 HB2 ARG A 28 10.251 -8.802 -16.009 1.00 55.34 H new ATOM 0 HB3 ARG A 28 9.367 -10.157 -15.334 1.00 55.34 H new ATOM 0 HG2 ARG A 28 9.967 -11.591 -17.164 1.00 15.20 H new ATOM 0 HG3 ARG A 28 10.551 -10.247 -18.125 1.00 15.20 H new ATOM 0 HD2 ARG A 28 12.255 -9.846 -16.206 1.00 62.11 H new ATOM 0 HD3 ARG A 28 11.801 -11.438 -15.632 1.00 62.11 H new ATOM 0 HE ARG A 28 12.478 -11.506 -18.451 1.00 21.03 H new ATOM 0 HH11 ARG A 28 13.828 -11.358 -15.192 1.00 20.12 H new ATOM 0 HH12 ARG A 28 15.351 -12.118 -15.664 1.00 20.12 H new ATOM 0 HH21 ARG A 28 14.438 -12.481 -19.049 1.00 41.42 H new ATOM 0 HH22 ARG A 28 15.696 -12.751 -17.839 1.00 41.42 H new ATOM 385 N THR A 29 7.847 -10.963 -18.538 1.00 3.01 N ATOM 386 CA THR A 29 7.115 -12.115 -19.050 1.00 5.34 C ATOM 387 C THR A 29 8.034 -13.046 -19.833 1.00 54.32 C ATOM 388 O THR A 29 8.427 -12.743 -20.960 1.00 11.42 O ATOM 389 CB THR A 29 5.948 -11.681 -19.956 1.00 70.10 C ATOM 390 OG1 THR A 29 5.384 -10.456 -19.476 1.00 1.50 O ATOM 391 CG2 THR A 29 4.872 -12.756 -20.004 1.00 42.41 C ATOM 0 H THR A 29 8.615 -10.653 -19.134 1.00 3.01 H new ATOM 0 HA THR A 29 6.716 -12.646 -18.186 1.00 5.34 H new ATOM 0 HB THR A 29 6.336 -11.531 -20.964 1.00 70.10 H new ATOM 0 HG1 THR A 29 4.644 -10.186 -20.059 1.00 1.50 H new ATOM 0 HG21 THR A 29 4.058 -12.427 -20.650 1.00 42.41 H new ATOM 0 HG22 THR A 29 5.297 -13.679 -20.398 1.00 42.41 H new ATOM 0 HG23 THR A 29 4.489 -12.933 -18.999 1.00 42.41 H new ATOM 399 N VAL A 30 8.372 -14.181 -19.230 1.00 72.25 N ATOM 400 CA VAL A 30 9.243 -15.158 -19.873 1.00 53.02 C ATOM 401 C VAL A 30 8.990 -16.560 -19.331 1.00 21.31 C ATOM 402 O VAL A 30 8.815 -16.766 -18.130 1.00 24.13 O ATOM 403 CB VAL A 30 10.728 -14.802 -19.674 1.00 61.31 C ATOM 404 CG1 VAL A 30 11.127 -13.648 -20.580 1.00 51.52 C ATOM 405 CG2 VAL A 30 11.004 -14.467 -18.216 1.00 44.13 C ATOM 0 H VAL A 30 8.056 -14.447 -18.297 1.00 72.25 H new ATOM 0 HA VAL A 30 9.012 -15.137 -20.938 1.00 53.02 H new ATOM 0 HB VAL A 30 11.331 -15.669 -19.944 1.00 61.31 H new ATOM 0 HG11 VAL A 30 12.180 -13.411 -20.425 1.00 51.52 H new ATOM 0 HG12 VAL A 30 10.968 -13.931 -21.621 1.00 51.52 H new ATOM 0 HG13 VAL A 30 10.520 -12.774 -20.345 1.00 51.52 H new ATOM 0 HG21 VAL A 30 12.058 -14.218 -18.093 1.00 44.13 H new ATOM 0 HG22 VAL A 30 10.393 -13.616 -17.916 1.00 44.13 H new ATOM 0 HG23 VAL A 30 10.759 -15.327 -17.592 1.00 44.13 H new ATOM 415 N PRO A 31 8.970 -17.550 -20.236 1.00 44.10 N ATOM 416 CA PRO A 31 8.741 -18.951 -19.872 1.00 30.21 C ATOM 417 C PRO A 31 9.603 -19.393 -18.694 1.00 41.22 C ATOM 418 O PRO A 31 9.230 -20.295 -17.944 1.00 3.45 O ATOM 419 CB PRO A 31 9.134 -19.716 -21.138 1.00 53.35 C ATOM 420 CG PRO A 31 8.926 -18.743 -22.248 1.00 33.33 C ATOM 421 CD PRO A 31 9.171 -17.377 -21.685 1.00 21.24 C ATOM 0 HA PRO A 31 7.713 -19.126 -19.553 1.00 30.21 H new ATOM 0 HB2 PRO A 31 10.171 -20.050 -21.093 1.00 53.35 H new ATOM 0 HB3 PRO A 31 8.518 -20.605 -21.270 1.00 53.35 H new ATOM 0 HG2 PRO A 31 9.608 -18.948 -23.073 1.00 33.33 H new ATOM 0 HG3 PRO A 31 7.914 -18.821 -22.644 1.00 33.33 H new ATOM 0 HD2 PRO A 31 10.179 -17.027 -21.910 1.00 21.24 H new ATOM 0 HD3 PRO A 31 8.479 -16.644 -22.100 1.00 21.24 H new ATOM 429 N ARG A 32 10.757 -18.752 -18.538 1.00 53.31 N ATOM 430 CA ARG A 32 11.672 -19.079 -17.452 1.00 21.43 C ATOM 431 C ARG A 32 11.135 -18.572 -16.117 1.00 31.34 C ATOM 432 O ARG A 32 11.670 -17.626 -15.539 1.00 12.23 O ATOM 433 CB ARG A 32 13.052 -18.477 -17.720 1.00 64.11 C ATOM 434 CG ARG A 32 13.942 -19.354 -18.586 1.00 74.05 C ATOM 435 CD ARG A 32 15.337 -18.766 -18.728 1.00 13.43 C ATOM 436 NE ARG A 32 15.431 -17.845 -19.858 1.00 33.14 N ATOM 437 CZ ARG A 32 15.516 -18.241 -21.123 1.00 3.23 C ATOM 438 NH1 ARG A 32 15.519 -19.533 -21.418 1.00 24.43 N ATOM 439 NH2 ARG A 32 15.599 -17.343 -22.096 1.00 13.40 N ATOM 0 H ARG A 32 11.080 -18.003 -19.150 1.00 53.31 H new ATOM 0 HA ARG A 32 11.760 -20.164 -17.400 1.00 21.43 H new ATOM 0 HB2 ARG A 32 12.929 -17.509 -18.205 1.00 64.11 H new ATOM 0 HB3 ARG A 32 13.551 -18.296 -16.768 1.00 64.11 H new ATOM 0 HG2 ARG A 32 14.009 -20.350 -18.149 1.00 74.05 H new ATOM 0 HG3 ARG A 32 13.492 -19.469 -19.572 1.00 74.05 H new ATOM 0 HD2 ARG A 32 15.605 -18.242 -17.810 1.00 13.43 H new ATOM 0 HD3 ARG A 32 16.059 -19.573 -18.857 1.00 13.43 H new ATOM 0 HE ARG A 32 15.431 -16.843 -19.665 1.00 33.14 H new ATOM 0 HH11 ARG A 32 15.456 -20.226 -20.673 1.00 24.43 H new ATOM 0 HH12 ARG A 32 15.584 -19.834 -22.390 1.00 24.43 H new ATOM 0 HH21 ARG A 32 15.598 -16.348 -21.873 1.00 13.40 H new ATOM 0 HH22 ARG A 32 15.664 -17.648 -23.067 1.00 13.40 H new ATOM 453 N LYS A 33 10.073 -19.208 -15.632 1.00 5.10 N ATOM 454 CA LYS A 33 9.463 -18.823 -14.365 1.00 21.10 C ATOM 455 C LYS A 33 9.205 -17.320 -14.320 1.00 31.44 C ATOM 456 O LYS A 33 9.566 -16.647 -13.355 1.00 65.54 O ATOM 457 CB LYS A 33 10.363 -19.232 -13.197 1.00 30.13 C ATOM 458 CG LYS A 33 10.228 -20.694 -12.808 1.00 32.13 C ATOM 459 CD LYS A 33 11.249 -21.087 -11.753 1.00 71.44 C ATOM 460 CE LYS A 33 10.580 -21.435 -10.432 1.00 42.21 C ATOM 461 NZ LYS A 33 10.526 -20.264 -9.513 1.00 73.14 N ATOM 0 H LYS A 33 9.617 -19.993 -16.098 1.00 5.10 H new ATOM 0 HA LYS A 33 8.508 -19.341 -14.278 1.00 21.10 H new ATOM 0 HB2 LYS A 33 11.401 -19.029 -13.461 1.00 30.13 H new ATOM 0 HB3 LYS A 33 10.127 -18.611 -12.333 1.00 30.13 H new ATOM 0 HG2 LYS A 33 9.223 -20.879 -12.430 1.00 32.13 H new ATOM 0 HG3 LYS A 33 10.357 -21.320 -13.691 1.00 32.13 H new ATOM 0 HD2 LYS A 33 11.827 -21.941 -12.105 1.00 71.44 H new ATOM 0 HD3 LYS A 33 11.951 -20.267 -11.602 1.00 71.44 H new ATOM 0 HE2 LYS A 33 9.569 -21.796 -10.621 1.00 42.21 H new ATOM 0 HE3 LYS A 33 11.124 -22.249 -9.952 1.00 42.21 H new ATOM 0 HZ1 LYS A 33 10.063 -20.541 -8.624 1.00 73.14 H new ATOM 0 HZ2 LYS A 33 11.492 -19.935 -9.312 1.00 73.14 H new ATOM 0 HZ3 LYS A 33 9.985 -19.497 -9.960 1.00 73.14 H new ATOM 475 N GLY A 34 8.575 -16.801 -15.369 1.00 44.52 N ATOM 476 CA GLY A 34 8.278 -15.381 -15.428 1.00 25.21 C ATOM 477 C GLY A 34 6.848 -15.105 -15.846 1.00 50.02 C ATOM 478 O GLY A 34 6.605 -14.447 -16.858 1.00 63.11 O ATOM 0 H GLY A 34 8.265 -17.338 -16.179 1.00 44.52 H new ATOM 0 HA2 GLY A 34 8.460 -14.934 -14.451 1.00 25.21 H new ATOM 0 HA3 GLY A 34 8.958 -14.900 -16.131 1.00 25.21 H new ATOM 482 N VAL A 35 5.897 -15.610 -15.067 1.00 30.02 N ATOM 483 CA VAL A 35 4.483 -15.415 -15.362 1.00 54.30 C ATOM 484 C VAL A 35 4.010 -14.040 -14.903 1.00 1.12 C ATOM 485 O VAL A 35 3.325 -13.915 -13.889 1.00 12.30 O ATOM 486 CB VAL A 35 3.615 -16.495 -14.690 1.00 15.24 C ATOM 487 CG1 VAL A 35 2.138 -16.225 -14.939 1.00 64.30 C ATOM 488 CG2 VAL A 35 4.004 -17.878 -15.189 1.00 2.12 C ATOM 0 H VAL A 35 6.081 -16.158 -14.226 1.00 30.02 H new ATOM 0 HA VAL A 35 4.372 -15.492 -16.444 1.00 54.30 H new ATOM 0 HB VAL A 35 3.790 -16.460 -13.615 1.00 15.24 H new ATOM 0 HG11 VAL A 35 1.540 -16.998 -14.457 1.00 64.30 H new ATOM 0 HG12 VAL A 35 1.872 -15.251 -14.528 1.00 64.30 H new ATOM 0 HG13 VAL A 35 1.943 -16.232 -16.011 1.00 64.30 H new ATOM 0 HG21 VAL A 35 3.380 -18.629 -14.704 1.00 2.12 H new ATOM 0 HG22 VAL A 35 3.860 -17.929 -16.268 1.00 2.12 H new ATOM 0 HG23 VAL A 35 5.051 -18.069 -14.953 1.00 2.12 H new ATOM 498 N ASN A 36 4.381 -13.010 -15.657 1.00 23.30 N ATOM 499 CA ASN A 36 3.995 -11.643 -15.327 1.00 64.14 C ATOM 500 C ASN A 36 4.621 -11.204 -14.007 1.00 64.41 C ATOM 501 O ASN A 36 3.917 -10.876 -13.053 1.00 14.02 O ATOM 502 CB ASN A 36 2.472 -11.527 -15.246 1.00 11.41 C ATOM 503 CG ASN A 36 1.974 -10.155 -15.657 1.00 41.55 C ATOM 504 OD1 ASN A 36 2.128 -9.180 -14.921 1.00 52.34 O ATOM 505 ND2 ASN A 36 1.373 -10.073 -16.839 1.00 24.10 N ATOM 0 H ASN A 36 4.948 -13.096 -16.500 1.00 23.30 H new ATOM 0 HA ASN A 36 4.361 -10.988 -16.117 1.00 64.14 H new ATOM 0 HB2 ASN A 36 2.018 -12.282 -15.888 1.00 11.41 H new ATOM 0 HB3 ASN A 36 2.148 -11.738 -14.227 1.00 11.41 H new ATOM 0 HD21 ASN A 36 1.017 -9.176 -17.169 1.00 24.10 H new ATOM 0 HD22 ASN A 36 1.267 -10.907 -17.416 1.00 24.10 H new ATOM 512 N SER A 37 5.950 -11.201 -13.961 1.00 32.15 N ATOM 513 CA SER A 37 6.672 -10.806 -12.757 1.00 15.13 C ATOM 514 C SER A 37 6.858 -9.292 -12.707 1.00 70.43 C ATOM 515 O SER A 37 7.716 -8.738 -13.395 1.00 1.03 O ATOM 516 CB SER A 37 8.033 -11.501 -12.702 1.00 3.14 C ATOM 517 OG SER A 37 8.983 -10.708 -12.011 1.00 1.11 O ATOM 0 H SER A 37 6.548 -11.468 -14.743 1.00 32.15 H new ATOM 0 HA SER A 37 6.082 -11.111 -11.893 1.00 15.13 H new ATOM 0 HB2 SER A 37 7.932 -12.467 -12.207 1.00 3.14 H new ATOM 0 HB3 SER A 37 8.386 -11.697 -13.714 1.00 3.14 H new ATOM 0 HG SER A 37 9.844 -11.175 -11.988 1.00 1.11 H new ATOM 523 N CYS A 38 6.048 -8.629 -11.889 1.00 72.30 N ATOM 524 CA CYS A 38 6.121 -7.180 -11.748 1.00 70.14 C ATOM 525 C CYS A 38 6.681 -6.794 -10.383 1.00 2.35 C ATOM 526 O CYS A 38 5.992 -6.893 -9.367 1.00 41.41 O ATOM 527 CB CYS A 38 4.736 -6.558 -11.939 1.00 4.44 C ATOM 528 SG CYS A 38 3.931 -7.002 -13.511 1.00 43.53 S ATOM 0 H CYS A 38 5.333 -9.073 -11.313 1.00 72.30 H new ATOM 0 HA CYS A 38 6.792 -6.798 -12.517 1.00 70.14 H new ATOM 0 HB2 CYS A 38 4.094 -6.867 -11.114 1.00 4.44 H new ATOM 0 HB3 CYS A 38 4.826 -5.473 -11.883 1.00 4.44 H new ATOM 533 N ARG A 39 7.935 -6.353 -10.366 1.00 70.44 N ATOM 534 CA ARG A 39 8.588 -5.953 -9.126 1.00 63.01 C ATOM 535 C ARG A 39 8.783 -4.440 -9.078 1.00 21.41 C ATOM 536 O ARG A 39 8.737 -3.765 -10.106 1.00 43.43 O ATOM 537 CB ARG A 39 9.939 -6.657 -8.986 1.00 44.32 C ATOM 538 CG ARG A 39 9.850 -8.171 -9.078 1.00 34.33 C ATOM 539 CD ARG A 39 8.928 -8.740 -8.010 1.00 70.23 C ATOM 540 NE ARG A 39 7.802 -9.468 -8.590 1.00 43.24 N ATOM 541 CZ ARG A 39 7.878 -10.726 -9.008 1.00 72.45 C ATOM 542 NH1 ARG A 39 9.019 -11.394 -8.911 1.00 4.52 N ATOM 543 NH2 ARG A 39 6.810 -11.320 -9.525 1.00 74.31 N ATOM 0 H ARG A 39 8.519 -6.264 -11.198 1.00 70.44 H new ATOM 0 HA ARG A 39 7.946 -6.246 -8.295 1.00 63.01 H new ATOM 0 HB2 ARG A 39 10.611 -6.293 -9.764 1.00 44.32 H new ATOM 0 HB3 ARG A 39 10.383 -6.385 -8.028 1.00 44.32 H new ATOM 0 HG2 ARG A 39 9.485 -8.456 -10.065 1.00 34.33 H new ATOM 0 HG3 ARG A 39 10.845 -8.603 -8.969 1.00 34.33 H new ATOM 0 HD2 ARG A 39 9.494 -9.407 -7.360 1.00 70.23 H new ATOM 0 HD3 ARG A 39 8.553 -7.929 -7.386 1.00 70.23 H new ATOM 0 HE ARG A 39 6.909 -8.984 -8.679 1.00 43.24 H new ATOM 0 HH11 ARG A 39 9.843 -10.942 -8.514 1.00 4.52 H new ATOM 0 HH12 ARG A 39 9.073 -12.360 -9.233 1.00 4.52 H new ATOM 0 HH21 ARG A 39 5.930 -10.810 -9.602 1.00 74.31 H new ATOM 0 HH22 ARG A 39 6.869 -12.286 -9.846 1.00 74.31 H new ATOM 557 N CYS A 40 9.000 -3.915 -7.877 1.00 1.01 N ATOM 558 CA CYS A 40 9.201 -2.483 -7.693 1.00 40.21 C ATOM 559 C CYS A 40 10.634 -2.086 -8.037 1.00 53.23 C ATOM 560 O CYS A 40 11.590 -2.676 -7.536 1.00 33.45 O ATOM 561 CB CYS A 40 8.882 -2.083 -6.251 1.00 53.44 C ATOM 562 SG CYS A 40 7.122 -2.244 -5.807 1.00 43.44 S ATOM 0 H CYS A 40 9.041 -4.460 -7.016 1.00 1.01 H new ATOM 0 HA CYS A 40 8.525 -1.957 -8.367 1.00 40.21 H new ATOM 0 HB2 CYS A 40 9.474 -2.699 -5.575 1.00 53.44 H new ATOM 0 HB3 CYS A 40 9.192 -1.050 -6.095 1.00 53.44 H new ATOM 567 N MET A 41 10.773 -1.081 -8.896 1.00 64.43 N ATOM 568 CA MET A 41 12.089 -0.605 -9.306 1.00 41.55 C ATOM 569 C MET A 41 12.051 0.886 -9.630 1.00 33.31 C ATOM 570 O MET A 41 11.093 1.581 -9.289 1.00 72.02 O ATOM 571 CB MET A 41 12.583 -1.390 -10.523 1.00 4.31 C ATOM 572 CG MET A 41 13.969 -0.975 -10.992 1.00 34.22 C ATOM 573 SD MET A 41 15.207 -2.256 -10.716 1.00 45.11 S ATOM 574 CE MET A 41 16.673 -1.455 -11.365 1.00 35.15 C ATOM 0 H MET A 41 9.992 -0.581 -9.321 1.00 64.43 H new ATOM 0 HA MET A 41 12.779 -0.762 -8.477 1.00 41.55 H new ATOM 0 HB2 MET A 41 12.594 -2.453 -10.280 1.00 4.31 H new ATOM 0 HB3 MET A 41 11.876 -1.257 -11.342 1.00 4.31 H new ATOM 0 HG2 MET A 41 13.932 -0.734 -12.054 1.00 34.22 H new ATOM 0 HG3 MET A 41 14.269 -0.067 -10.469 1.00 34.22 H new ATOM 0 HE1 MET A 41 17.528 -2.124 -11.265 1.00 35.15 H new ATOM 0 HE2 MET A 41 16.521 -1.215 -12.417 1.00 35.15 H new ATOM 0 HE3 MET A 41 16.863 -0.538 -10.808 1.00 35.15 H new