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 Set 1.1: A 5 ASN : amide:sc= -0.215 K(o=-0.52,f=-6.8!) USER MOD Set 1.2: A 41 MET CE :methyl -139:sc= -0.309 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -147:sc= 0.57 (180deg=0.0973) USER MOD Single : A 3 SER OG : rot 180:sc=-3.34e-05 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.22 K(o=-1.2,f=-12!) USER MOD Single : A 13 TYR OH : rot 116:sc= 0.00951 USER MOD Single : A 15 THR OG1 : rot -12:sc= 0.677 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0436 X(o=-0.044,f=-0.3) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.0559 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.538 -0.763 0.803 1.00 15.51 N ATOM 2 CA CYS A 1 1.891 -0.775 -0.611 1.00 64.21 C ATOM 3 C CYS A 1 3.121 -1.645 -0.856 1.00 71.13 C ATOM 4 O CYS A 1 3.760 -2.113 0.085 1.00 64.40 O ATOM 5 CB CYS A 1 2.154 0.649 -1.105 1.00 72.23 C ATOM 6 SG CYS A 1 3.239 1.626 -0.016 1.00 60.21 S ATOM 0 H1 CYS A 1 0.506 -0.686 0.902 1.00 15.51 H new ATOM 0 H2 CYS A 1 1.864 -1.644 1.250 1.00 15.51 H new ATOM 0 H3 CYS A 1 1.992 0.049 1.267 1.00 15.51 H new ATOM 0 HA CYS A 1 1.052 -1.196 -1.166 1.00 64.21 H new ATOM 0 HB2 CYS A 1 2.602 0.601 -2.098 1.00 72.23 H new ATOM 0 HB3 CYS A 1 1.201 1.167 -1.210 1.00 72.23 H new ATOM 11 N ALA A 2 3.445 -1.856 -2.128 1.00 22.53 N ATOM 12 CA ALA A 2 4.599 -2.668 -2.497 1.00 54.42 C ATOM 13 C ALA A 2 5.902 -1.930 -2.211 1.00 64.33 C ATOM 14 O ALA A 2 6.128 -0.831 -2.716 1.00 43.50 O ATOM 15 CB ALA A 2 4.521 -3.057 -3.966 1.00 42.21 C ATOM 0 H ALA A 2 2.925 -1.476 -2.919 1.00 22.53 H new ATOM 0 HA ALA A 2 4.585 -3.574 -1.891 1.00 54.42 H new ATOM 0 HB1 ALA A 2 5.388 -3.663 -4.229 1.00 42.21 H new ATOM 0 HB2 ALA A 2 3.611 -3.630 -4.143 1.00 42.21 H new ATOM 0 HB3 ALA A 2 4.508 -2.157 -4.581 1.00 42.21 H new ATOM 21 N SER A 3 6.757 -2.543 -1.398 1.00 42.32 N ATOM 22 CA SER A 3 8.037 -1.942 -1.042 1.00 1.14 C ATOM 23 C SER A 3 9.039 -2.079 -2.184 1.00 72.11 C ATOM 24 O SER A 3 8.693 -2.524 -3.279 1.00 23.02 O ATOM 25 CB SER A 3 8.596 -2.595 0.224 1.00 64.55 C ATOM 26 OG SER A 3 7.552 -3.049 1.068 1.00 63.15 O ATOM 0 H SER A 3 6.586 -3.455 -0.974 1.00 42.32 H new ATOM 0 HA SER A 3 7.872 -0.881 -0.853 1.00 1.14 H new ATOM 0 HB2 SER A 3 9.238 -3.433 -0.048 1.00 64.55 H new ATOM 0 HB3 SER A 3 9.217 -1.879 0.762 1.00 64.55 H new ATOM 0 HG SER A 3 7.936 -3.464 1.869 1.00 63.15 H new ATOM 32 N LYS A 4 10.283 -1.694 -1.921 1.00 51.41 N ATOM 33 CA LYS A 4 11.338 -1.774 -2.925 1.00 15.42 C ATOM 34 C LYS A 4 11.642 -3.226 -3.280 1.00 11.54 C ATOM 35 O LYS A 4 11.939 -4.039 -2.405 1.00 52.45 O ATOM 36 CB LYS A 4 12.606 -1.085 -2.417 1.00 43.22 C ATOM 37 CG LYS A 4 13.788 -1.214 -3.362 1.00 42.04 C ATOM 38 CD LYS A 4 14.569 0.086 -3.460 1.00 22.24 C ATOM 39 CE LYS A 4 16.059 -0.170 -3.631 1.00 74.33 C ATOM 40 NZ LYS A 4 16.868 0.563 -2.619 1.00 51.42 N ATOM 0 H LYS A 4 10.586 -1.323 -1.020 1.00 51.41 H new ATOM 0 HA LYS A 4 10.990 -1.264 -3.824 1.00 15.42 H new ATOM 0 HB2 LYS A 4 12.395 -0.028 -2.255 1.00 43.22 H new ATOM 0 HB3 LYS A 4 12.877 -1.508 -1.450 1.00 43.22 H new ATOM 0 HG2 LYS A 4 14.447 -2.010 -3.015 1.00 42.04 H new ATOM 0 HG3 LYS A 4 13.434 -1.502 -4.352 1.00 42.04 H new ATOM 0 HD2 LYS A 4 14.200 0.671 -4.303 1.00 22.24 H new ATOM 0 HD3 LYS A 4 14.402 0.681 -2.562 1.00 22.24 H new ATOM 0 HE2 LYS A 4 16.256 -1.239 -3.548 1.00 74.33 H new ATOM 0 HE3 LYS A 4 16.367 0.134 -4.631 1.00 74.33 H new ATOM 0 HZ1 LYS A 4 17.877 0.362 -2.770 1.00 51.42 H new ATOM 0 HZ2 LYS A 4 16.700 1.585 -2.715 1.00 51.42 H new ATOM 0 HZ3 LYS A 4 16.592 0.255 -1.665 1.00 51.42 H new ATOM 54 N ASN A 5 11.567 -3.543 -4.568 1.00 62.30 N ATOM 55 CA ASN A 5 11.836 -4.897 -5.038 1.00 72.51 C ATOM 56 C ASN A 5 10.709 -5.846 -4.638 1.00 43.53 C ATOM 57 O ASN A 5 10.883 -7.064 -4.634 1.00 52.32 O ATOM 58 CB ASN A 5 13.166 -5.401 -4.474 1.00 32.13 C ATOM 59 CG ASN A 5 13.786 -6.485 -5.335 1.00 11.43 C ATOM 60 OD1 ASN A 5 14.025 -6.286 -6.526 1.00 13.41 O ATOM 61 ND2 ASN A 5 14.050 -7.639 -4.734 1.00 33.02 N ATOM 0 H ASN A 5 11.322 -2.881 -5.305 1.00 62.30 H new ATOM 0 HA ASN A 5 11.897 -4.871 -6.126 1.00 72.51 H new ATOM 0 HB2 ASN A 5 13.861 -4.566 -4.390 1.00 32.13 H new ATOM 0 HB3 ASN A 5 13.008 -5.787 -3.467 1.00 32.13 H new ATOM 0 HD21 ASN A 5 14.468 -8.405 -5.262 1.00 33.02 H new ATOM 0 HD22 ASN A 5 13.835 -7.759 -3.744 1.00 33.02 H new ATOM 68 N GLU A 6 9.555 -5.277 -4.303 1.00 43.24 N ATOM 69 CA GLU A 6 8.401 -6.072 -3.902 1.00 53.11 C ATOM 70 C GLU A 6 7.473 -6.321 -5.088 1.00 14.44 C ATOM 71 O GLU A 6 7.455 -5.550 -6.048 1.00 15.05 O ATOM 72 CB GLU A 6 7.635 -5.369 -2.779 1.00 52.14 C ATOM 73 CG GLU A 6 8.324 -5.451 -1.428 1.00 22.31 C ATOM 74 CD GLU A 6 8.396 -6.869 -0.895 1.00 34.11 C ATOM 75 OE1 GLU A 6 7.331 -7.437 -0.573 1.00 61.05 O ATOM 76 OE2 GLU A 6 9.517 -7.411 -0.800 1.00 0.44 O ATOM 0 H GLU A 6 9.395 -4.270 -4.301 1.00 43.24 H new ATOM 0 HA GLU A 6 8.763 -7.034 -3.538 1.00 53.11 H new ATOM 0 HB2 GLU A 6 7.499 -4.321 -3.045 1.00 52.14 H new ATOM 0 HB3 GLU A 6 6.641 -5.809 -2.698 1.00 52.14 H new ATOM 0 HG2 GLU A 6 9.333 -5.047 -1.514 1.00 22.31 H new ATOM 0 HG3 GLU A 6 7.790 -4.825 -0.713 1.00 22.31 H new ATOM 83 N ARG A 7 6.704 -7.402 -5.013 1.00 60.21 N ATOM 84 CA ARG A 7 5.775 -7.754 -6.080 1.00 32.10 C ATOM 85 C ARG A 7 4.557 -6.835 -6.065 1.00 72.13 C ATOM 86 O ARG A 7 3.820 -6.779 -5.080 1.00 51.13 O ATOM 87 CB ARG A 7 5.330 -9.211 -5.938 1.00 13.23 C ATOM 88 CG ARG A 7 4.761 -9.543 -4.568 1.00 1.22 C ATOM 89 CD ARG A 7 3.301 -9.959 -4.657 1.00 23.44 C ATOM 90 NE ARG A 7 3.138 -11.407 -4.557 1.00 63.44 N ATOM 91 CZ ARG A 7 2.042 -12.052 -4.943 1.00 3.45 C ATOM 92 NH1 ARG A 7 1.018 -11.380 -5.450 1.00 43.23 N ATOM 93 NH2 ARG A 7 1.969 -13.371 -4.820 1.00 44.15 N ATOM 0 H ARG A 7 6.706 -8.049 -4.225 1.00 60.21 H new ATOM 0 HA ARG A 7 6.291 -7.630 -7.032 1.00 32.10 H new ATOM 0 HB2 ARG A 7 4.578 -9.428 -6.697 1.00 13.23 H new ATOM 0 HB3 ARG A 7 6.181 -9.863 -6.137 1.00 13.23 H new ATOM 0 HG2 ARG A 7 5.343 -10.347 -4.116 1.00 1.22 H new ATOM 0 HG3 ARG A 7 4.854 -8.676 -3.914 1.00 1.22 H new ATOM 0 HD2 ARG A 7 2.737 -9.475 -3.860 1.00 23.44 H new ATOM 0 HD3 ARG A 7 2.882 -9.611 -5.601 1.00 23.44 H new ATOM 0 HE ARG A 7 3.908 -11.953 -4.170 1.00 63.44 H new ATOM 0 HH11 ARG A 7 1.070 -10.366 -5.545 1.00 43.23 H new ATOM 0 HH12 ARG A 7 0.178 -11.877 -5.746 1.00 43.23 H new ATOM 0 HH21 ARG A 7 2.755 -13.891 -4.429 1.00 44.15 H new ATOM 0 HH22 ARG A 7 1.127 -13.865 -5.117 1.00 44.15 H new ATOM 107 N CYS A 8 4.352 -6.116 -7.164 1.00 14.35 N ATOM 108 CA CYS A 8 3.224 -5.198 -7.278 1.00 24.32 C ATOM 109 C CYS A 8 2.326 -5.584 -8.449 1.00 50.35 C ATOM 110 O CYS A 8 2.589 -6.558 -9.153 1.00 43.22 O ATOM 111 CB CYS A 8 3.724 -3.763 -7.454 1.00 70.05 C ATOM 112 SG CYS A 8 5.076 -3.590 -8.663 1.00 52.23 S ATOM 0 H CYS A 8 4.952 -6.151 -7.988 1.00 14.35 H new ATOM 0 HA CYS A 8 2.640 -5.262 -6.360 1.00 24.32 H new ATOM 0 HB2 CYS A 8 2.890 -3.134 -7.765 1.00 70.05 H new ATOM 0 HB3 CYS A 8 4.064 -3.387 -6.489 1.00 70.05 H new ATOM 117 N GLY A 9 1.263 -4.811 -8.652 1.00 41.14 N ATOM 118 CA GLY A 9 0.342 -5.087 -9.739 1.00 51.13 C ATOM 119 C GLY A 9 0.457 -4.080 -10.866 1.00 55.24 C ATOM 120 O GLY A 9 1.159 -3.078 -10.743 1.00 3.30 O ATOM 0 H GLY A 9 1.024 -3.999 -8.083 1.00 41.14 H new ATOM 0 HA2 GLY A 9 0.534 -6.087 -10.128 1.00 51.13 H new ATOM 0 HA3 GLY A 9 -0.679 -5.084 -9.356 1.00 51.13 H new ATOM 124 N ASN A 10 -0.235 -4.347 -11.969 1.00 71.24 N ATOM 125 CA ASN A 10 -0.206 -3.457 -13.124 1.00 62.24 C ATOM 126 C ASN A 10 -1.367 -3.753 -14.069 1.00 30.13 C ATOM 127 O ASN A 10 -1.398 -4.795 -14.723 1.00 13.10 O ATOM 128 CB ASN A 10 1.122 -3.600 -13.871 1.00 2.32 C ATOM 129 CG ASN A 10 1.333 -2.498 -14.891 1.00 40.12 C ATOM 130 OD1 ASN A 10 0.402 -2.097 -15.590 1.00 31.13 O ATOM 131 ND2 ASN A 10 2.562 -2.003 -14.982 1.00 11.11 N ATOM 0 H ASN A 10 -0.823 -5.172 -12.087 1.00 71.24 H new ATOM 0 HA ASN A 10 -0.305 -2.433 -12.764 1.00 62.24 H new ATOM 0 HB2 ASN A 10 1.942 -3.589 -13.153 1.00 2.32 H new ATOM 0 HB3 ASN A 10 1.151 -4.567 -14.373 1.00 2.32 H new ATOM 0 HD21 ASN A 10 2.764 -1.260 -15.651 1.00 11.11 H new ATOM 0 HD22 ASN A 10 3.303 -2.365 -14.383 1.00 11.11 H new ATOM 138 N ALA A 11 -2.320 -2.829 -14.134 1.00 44.32 N ATOM 139 CA ALA A 11 -3.481 -2.989 -15.000 1.00 12.20 C ATOM 140 C ALA A 11 -3.061 -3.160 -16.456 1.00 14.50 C ATOM 141 O ALA A 11 -3.702 -3.886 -17.217 1.00 33.14 O ATOM 142 CB ALA A 11 -4.416 -1.797 -14.854 1.00 72.35 C ATOM 0 H ALA A 11 -2.311 -1.962 -13.597 1.00 44.32 H new ATOM 0 HA ALA A 11 -4.010 -3.892 -14.694 1.00 12.20 H new ATOM 0 HB1 ALA A 11 -5.279 -1.929 -15.506 1.00 72.35 H new ATOM 0 HB2 ALA A 11 -4.751 -1.722 -13.820 1.00 72.35 H new ATOM 0 HB3 ALA A 11 -3.888 -0.884 -15.131 1.00 72.35 H new ATOM 148 N LEU A 12 -1.982 -2.486 -16.838 1.00 54.35 N ATOM 149 CA LEU A 12 -1.477 -2.562 -18.205 1.00 21.32 C ATOM 150 C LEU A 12 -1.090 -3.994 -18.563 1.00 3.43 C ATOM 151 O LEU A 12 -1.068 -4.367 -19.736 1.00 3.42 O ATOM 152 CB LEU A 12 -0.270 -1.638 -18.376 1.00 14.42 C ATOM 153 CG LEU A 12 0.123 -1.307 -19.816 1.00 1.01 C ATOM 154 CD1 LEU A 12 -0.644 -0.091 -20.313 1.00 65.31 C ATOM 155 CD2 LEU A 12 1.623 -1.072 -19.918 1.00 62.44 C ATOM 0 H LEU A 12 -1.440 -1.881 -16.221 1.00 54.35 H new ATOM 0 HA LEU A 12 -2.271 -2.240 -18.878 1.00 21.32 H new ATOM 0 HB2 LEU A 12 -0.476 -0.704 -17.853 1.00 14.42 H new ATOM 0 HB3 LEU A 12 0.587 -2.097 -17.883 1.00 14.42 H new ATOM 0 HG LEU A 12 -0.136 -2.157 -20.448 1.00 1.01 H new ATOM 0 HD11 LEU A 12 -0.351 0.129 -21.340 1.00 65.31 H new ATOM 0 HD12 LEU A 12 -1.714 -0.296 -20.277 1.00 65.31 H new ATOM 0 HD13 LEU A 12 -0.417 0.766 -19.679 1.00 65.31 H new ATOM 0 HD21 LEU A 12 1.885 -0.838 -20.950 1.00 62.44 H new ATOM 0 HD22 LEU A 12 1.905 -0.239 -19.274 1.00 62.44 H new ATOM 0 HD23 LEU A 12 2.154 -1.970 -19.604 1.00 62.44 H new ATOM 167 N TYR A 13 -0.787 -4.791 -17.544 1.00 72.14 N ATOM 168 CA TYR A 13 -0.401 -6.182 -17.751 1.00 42.24 C ATOM 169 C TYR A 13 -1.522 -7.127 -17.330 1.00 63.13 C ATOM 170 O TYR A 13 -1.302 -8.322 -17.137 1.00 61.14 O ATOM 171 CB TYR A 13 0.873 -6.501 -16.967 1.00 32.32 C ATOM 172 CG TYR A 13 2.144 -6.149 -17.706 1.00 12.20 C ATOM 173 CD1 TYR A 13 2.514 -4.824 -17.899 1.00 51.23 C ATOM 174 CD2 TYR A 13 2.975 -7.141 -18.210 1.00 63.52 C ATOM 175 CE1 TYR A 13 3.674 -4.497 -18.575 1.00 31.43 C ATOM 176 CE2 TYR A 13 4.138 -6.824 -18.886 1.00 30.44 C ATOM 177 CZ TYR A 13 4.483 -5.501 -19.066 1.00 33.03 C ATOM 178 OH TYR A 13 5.640 -5.180 -19.738 1.00 33.02 O ATOM 0 H TYR A 13 -0.801 -4.498 -16.567 1.00 72.14 H new ATOM 0 HA TYR A 13 -0.211 -6.326 -18.815 1.00 42.24 H new ATOM 0 HB2 TYR A 13 0.852 -5.961 -16.021 1.00 32.32 H new ATOM 0 HB3 TYR A 13 0.885 -7.564 -16.727 1.00 32.32 H new ATOM 0 HD1 TYR A 13 1.884 -4.036 -17.514 1.00 51.23 H new ATOM 0 HD2 TYR A 13 2.708 -8.178 -18.071 1.00 63.52 H new ATOM 0 HE1 TYR A 13 3.946 -3.462 -18.718 1.00 31.43 H new ATOM 0 HE2 TYR A 13 4.773 -7.608 -19.271 1.00 30.44 H new ATOM 0 HH TYR A 13 6.413 -5.512 -19.235 1.00 33.02 H new ATOM 188 N GLY A 14 -2.726 -6.581 -17.190 1.00 31.40 N ATOM 189 CA GLY A 14 -3.865 -7.389 -16.793 1.00 42.23 C ATOM 190 C GLY A 14 -3.689 -8.003 -15.419 1.00 13.15 C ATOM 191 O GLY A 14 -4.334 -8.998 -15.087 1.00 72.42 O ATOM 0 H GLY A 14 -2.933 -5.594 -17.344 1.00 31.40 H new ATOM 0 HA2 GLY A 14 -4.764 -6.773 -16.800 1.00 42.23 H new ATOM 0 HA3 GLY A 14 -4.017 -8.182 -17.525 1.00 42.23 H new ATOM 195 N THR A 15 -2.812 -7.410 -14.615 1.00 13.45 N ATOM 196 CA THR A 15 -2.551 -7.906 -13.269 1.00 53.23 C ATOM 197 C THR A 15 -3.013 -6.906 -12.215 1.00 44.33 C ATOM 198 O THR A 15 -2.608 -5.743 -12.229 1.00 13.24 O ATOM 199 CB THR A 15 -1.054 -8.201 -13.060 1.00 31.00 C ATOM 200 OG1 THR A 15 -0.287 -7.008 -13.257 1.00 52.13 O ATOM 201 CG2 THR A 15 -0.576 -9.281 -14.019 1.00 34.34 C ATOM 0 H THR A 15 -2.270 -6.585 -14.873 1.00 13.45 H new ATOM 0 HA THR A 15 -3.115 -8.832 -13.158 1.00 53.23 H new ATOM 0 HB THR A 15 -0.916 -8.557 -12.039 1.00 31.00 H new ATOM 0 HG1 THR A 15 -0.854 -6.318 -13.660 1.00 52.13 H new ATOM 0 HG21 THR A 15 0.484 -9.472 -13.853 1.00 34.34 H new ATOM 0 HG22 THR A 15 -1.141 -10.197 -13.847 1.00 34.34 H new ATOM 0 HG23 THR A 15 -0.728 -8.949 -15.046 1.00 34.34 H new ATOM 209 N LYS A 16 -3.861 -7.365 -11.302 1.00 30.12 N ATOM 210 CA LYS A 16 -4.377 -6.512 -10.238 1.00 3.40 C ATOM 211 C LYS A 16 -3.577 -6.701 -8.953 1.00 33.12 C ATOM 212 O LYS A 16 -3.587 -7.777 -8.357 1.00 73.51 O ATOM 213 CB LYS A 16 -5.854 -6.817 -9.982 1.00 32.11 C ATOM 214 CG LYS A 16 -6.286 -6.574 -8.546 1.00 24.30 C ATOM 215 CD LYS A 16 -7.757 -6.204 -8.461 1.00 22.03 C ATOM 216 CE LYS A 16 -8.640 -7.441 -8.390 1.00 5.41 C ATOM 217 NZ LYS A 16 -9.939 -7.157 -7.721 1.00 54.31 N ATOM 0 H LYS A 16 -4.206 -8.324 -11.277 1.00 30.12 H new ATOM 0 HA LYS A 16 -4.277 -5.475 -10.558 1.00 3.40 H new ATOM 0 HB2 LYS A 16 -6.463 -6.202 -10.645 1.00 32.11 H new ATOM 0 HB3 LYS A 16 -6.052 -7.857 -10.241 1.00 32.11 H new ATOM 0 HG2 LYS A 16 -6.100 -7.469 -7.953 1.00 24.30 H new ATOM 0 HG3 LYS A 16 -5.683 -5.775 -8.114 1.00 24.30 H new ATOM 0 HD2 LYS A 16 -7.927 -5.583 -7.581 1.00 22.03 H new ATOM 0 HD3 LYS A 16 -8.034 -5.607 -9.330 1.00 22.03 H new ATOM 0 HE2 LYS A 16 -8.824 -7.814 -9.397 1.00 5.41 H new ATOM 0 HE3 LYS A 16 -8.117 -8.230 -7.849 1.00 5.41 H new ATOM 0 HZ1 LYS A 16 -10.512 -8.025 -7.692 1.00 54.31 H new ATOM 0 HZ2 LYS A 16 -9.765 -6.825 -6.751 1.00 54.31 H new ATOM 0 HZ3 LYS A 16 -10.449 -6.423 -8.252 1.00 54.31 H new ATOM 231 N GLY A 17 -2.886 -5.647 -8.530 1.00 14.32 N ATOM 232 CA GLY A 17 -2.093 -5.718 -7.317 1.00 4.01 C ATOM 233 C GLY A 17 -1.808 -4.350 -6.729 1.00 62.12 C ATOM 234 O GLY A 17 -2.226 -3.322 -7.263 1.00 20.33 O ATOM 0 H GLY A 17 -2.861 -4.745 -9.006 1.00 14.32 H new ATOM 0 HA2 GLY A 17 -2.617 -6.325 -6.579 1.00 4.01 H new ATOM 0 HA3 GLY A 17 -1.150 -6.221 -7.532 1.00 4.01 H new ATOM 238 N PRO A 18 -1.081 -4.326 -5.602 1.00 42.43 N ATOM 239 CA PRO A 18 -0.725 -3.080 -4.916 1.00 55.34 C ATOM 240 C PRO A 18 0.286 -2.253 -5.703 1.00 60.10 C ATOM 241 O PRO A 18 1.014 -2.780 -6.543 1.00 71.22 O ATOM 242 CB PRO A 18 -0.113 -3.562 -3.599 1.00 61.22 C ATOM 243 CG PRO A 18 0.396 -4.930 -3.897 1.00 20.32 C ATOM 244 CD PRO A 18 -0.549 -5.512 -4.911 1.00 73.31 C ATOM 0 HA PRO A 18 -1.587 -2.426 -4.786 1.00 55.34 H new ATOM 0 HB2 PRO A 18 0.691 -2.903 -3.271 1.00 61.22 H new ATOM 0 HB3 PRO A 18 -0.855 -3.581 -2.801 1.00 61.22 H new ATOM 0 HG2 PRO A 18 1.413 -4.891 -4.288 1.00 20.32 H new ATOM 0 HG3 PRO A 18 0.425 -5.541 -2.995 1.00 20.32 H new ATOM 0 HD2 PRO A 18 -0.036 -6.182 -5.601 1.00 73.31 H new ATOM 0 HD3 PRO A 18 -1.342 -6.090 -4.436 1.00 73.31 H new ATOM 252 N GLY A 19 0.326 -0.954 -5.424 1.00 44.43 N ATOM 253 CA GLY A 19 1.253 -0.075 -6.115 1.00 32.35 C ATOM 254 C GLY A 19 2.581 0.047 -5.395 1.00 64.31 C ATOM 255 O GLY A 19 2.677 -0.235 -4.200 1.00 63.43 O ATOM 0 H GLY A 19 -0.266 -0.494 -4.732 1.00 44.43 H new ATOM 0 HA2 GLY A 19 1.423 -0.452 -7.124 1.00 32.35 H new ATOM 0 HA3 GLY A 19 0.805 0.914 -6.215 1.00 32.35 H new ATOM 259 N CYS A 20 3.610 0.467 -6.123 1.00 65.33 N ATOM 260 CA CYS A 20 4.941 0.624 -5.549 1.00 21.42 C ATOM 261 C CYS A 20 5.027 1.899 -4.715 1.00 33.31 C ATOM 262 O CYS A 20 4.703 2.988 -5.190 1.00 73.41 O ATOM 263 CB CYS A 20 5.997 0.653 -6.656 1.00 1.24 C ATOM 264 SG CYS A 20 6.024 -0.841 -7.698 1.00 54.50 S ATOM 0 H CYS A 20 3.547 0.705 -7.113 1.00 65.33 H new ATOM 0 HA CYS A 20 5.131 -0.229 -4.897 1.00 21.42 H new ATOM 0 HB2 CYS A 20 5.820 1.522 -7.290 1.00 1.24 H new ATOM 0 HB3 CYS A 20 6.980 0.785 -6.203 1.00 1.24 H new ATOM 269 N CYS A 21 5.465 1.756 -3.469 1.00 23.42 N ATOM 270 CA CYS A 21 5.594 2.894 -2.567 1.00 40.24 C ATOM 271 C CYS A 21 6.585 3.915 -3.119 1.00 1.23 C ATOM 272 O CYS A 21 6.367 5.122 -3.022 1.00 21.04 O ATOM 273 CB CYS A 21 6.045 2.426 -1.182 1.00 54.31 C ATOM 274 SG CYS A 21 5.059 1.053 -0.504 1.00 75.21 S ATOM 0 H CYS A 21 5.737 0.862 -3.060 1.00 23.42 H new ATOM 0 HA CYS A 21 4.617 3.371 -2.481 1.00 40.24 H new ATOM 0 HB2 CYS A 21 7.089 2.117 -1.237 1.00 54.31 H new ATOM 0 HB3 CYS A 21 5.998 3.269 -0.492 1.00 54.31 H new ATOM 279 N ASN A 22 7.675 3.421 -3.698 1.00 15.11 N ATOM 280 CA ASN A 22 8.700 4.290 -4.265 1.00 34.22 C ATOM 281 C ASN A 22 9.449 3.584 -5.391 1.00 11.11 C ATOM 282 O ASN A 22 10.305 2.735 -5.145 1.00 13.23 O ATOM 283 CB ASN A 22 9.684 4.728 -3.179 1.00 11.25 C ATOM 284 CG ASN A 22 10.808 5.584 -3.728 1.00 43.45 C ATOM 285 OD1 ASN A 22 11.777 5.071 -4.289 1.00 2.45 O ATOM 286 ND2 ASN A 22 10.684 6.897 -3.570 1.00 52.04 N ATOM 0 H ASN A 22 7.871 2.424 -3.787 1.00 15.11 H new ATOM 0 HA ASN A 22 8.208 5.171 -4.677 1.00 34.22 H new ATOM 0 HB2 ASN A 22 9.148 5.286 -2.411 1.00 11.25 H new ATOM 0 HB3 ASN A 22 10.105 3.846 -2.697 1.00 11.25 H new ATOM 0 HD21 ASN A 22 11.409 7.523 -3.920 1.00 52.04 H new ATOM 0 HD22 ASN A 22 9.864 7.279 -3.099 1.00 52.04 H new ATOM 293 N GLY A 23 9.121 3.942 -6.629 1.00 13.54 N ATOM 294 CA GLY A 23 9.772 3.335 -7.774 1.00 72.43 C ATOM 295 C GLY A 23 8.780 2.807 -8.793 1.00 4.55 C ATOM 296 O GLY A 23 7.614 2.576 -8.473 1.00 22.51 O ATOM 0 H GLY A 23 8.416 4.642 -6.859 1.00 13.54 H new ATOM 0 HA2 GLY A 23 10.421 4.069 -8.250 1.00 72.43 H new ATOM 0 HA3 GLY A 23 10.409 2.518 -7.435 1.00 72.43 H new ATOM 300 N LYS A 24 9.243 2.619 -10.024 1.00 20.23 N ATOM 301 CA LYS A 24 8.389 2.116 -11.094 1.00 5.33 C ATOM 302 C LYS A 24 8.376 0.591 -11.108 1.00 14.04 C ATOM 303 O LYS A 24 9.401 -0.051 -10.879 1.00 60.42 O ATOM 304 CB LYS A 24 8.869 2.645 -12.447 1.00 70.14 C ATOM 305 CG LYS A 24 10.338 2.373 -12.721 1.00 21.21 C ATOM 306 CD LYS A 24 10.704 2.683 -14.163 1.00 34.12 C ATOM 307 CE LYS A 24 10.731 1.423 -15.014 1.00 74.13 C ATOM 308 NZ LYS A 24 12.007 1.292 -15.770 1.00 72.44 N ATOM 0 H LYS A 24 10.205 2.807 -10.306 1.00 20.23 H new ATOM 0 HA LYS A 24 7.374 2.469 -10.912 1.00 5.33 H new ATOM 0 HB2 LYS A 24 8.271 2.192 -13.238 1.00 70.14 H new ATOM 0 HB3 LYS A 24 8.693 3.720 -12.490 1.00 70.14 H new ATOM 0 HG2 LYS A 24 10.951 2.976 -12.051 1.00 21.21 H new ATOM 0 HG3 LYS A 24 10.562 1.328 -12.504 1.00 21.21 H new ATOM 0 HD2 LYS A 24 9.985 3.389 -14.578 1.00 34.12 H new ATOM 0 HD3 LYS A 24 11.680 3.167 -14.196 1.00 34.12 H new ATOM 0 HE2 LYS A 24 10.596 0.550 -14.375 1.00 74.13 H new ATOM 0 HE3 LYS A 24 9.895 1.439 -15.713 1.00 74.13 H new ATOM 0 HZ1 LYS A 24 11.986 0.421 -16.338 1.00 72.44 H new ATOM 0 HZ2 LYS A 24 12.124 2.112 -16.399 1.00 72.44 H new ATOM 0 HZ3 LYS A 24 12.803 1.251 -15.102 1.00 72.44 H new ATOM 322 N CYS A 25 7.208 0.017 -11.378 1.00 63.14 N ATOM 323 CA CYS A 25 7.061 -1.433 -11.424 1.00 14.35 C ATOM 324 C CYS A 25 7.587 -1.992 -12.742 1.00 72.31 C ATOM 325 O CYS A 25 7.414 -1.384 -13.799 1.00 24.31 O ATOM 326 CB CYS A 25 5.593 -1.823 -11.241 1.00 55.20 C ATOM 327 SG CYS A 25 5.026 -1.796 -9.510 1.00 13.40 S ATOM 0 H CYS A 25 6.350 0.534 -11.568 1.00 63.14 H new ATOM 0 HA CYS A 25 7.648 -1.859 -10.610 1.00 14.35 H new ATOM 0 HB2 CYS A 25 4.972 -1.144 -11.826 1.00 55.20 H new ATOM 0 HB3 CYS A 25 5.441 -2.823 -11.646 1.00 55.20 H new ATOM 332 N ILE A 26 8.228 -3.154 -12.671 1.00 44.34 N ATOM 333 CA ILE A 26 8.778 -3.796 -13.859 1.00 2.30 C ATOM 334 C ILE A 26 8.117 -5.147 -14.110 1.00 13.44 C ATOM 335 O ILE A 26 8.511 -6.160 -13.532 1.00 31.12 O ATOM 336 CB ILE A 26 10.300 -3.997 -13.737 1.00 2.24 C ATOM 337 CG1 ILE A 26 11.003 -2.648 -13.570 1.00 10.05 C ATOM 338 CG2 ILE A 26 10.837 -4.732 -14.955 1.00 71.53 C ATOM 339 CD1 ILE A 26 12.493 -2.768 -13.336 1.00 13.32 C ATOM 0 H ILE A 26 8.379 -3.670 -11.804 1.00 44.34 H new ATOM 0 HA ILE A 26 8.573 -3.132 -14.699 1.00 2.30 H new ATOM 0 HB ILE A 26 10.501 -4.603 -12.853 1.00 2.24 H new ATOM 0 HG12 ILE A 26 10.831 -2.045 -14.461 1.00 10.05 H new ATOM 0 HG13 ILE A 26 10.554 -2.114 -12.732 1.00 10.05 H new ATOM 0 HG21 ILE A 26 11.914 -4.866 -14.853 1.00 71.53 H new ATOM 0 HG22 ILE A 26 10.356 -5.707 -15.033 1.00 71.53 H new ATOM 0 HG23 ILE A 26 10.627 -4.151 -15.853 1.00 71.53 H new ATOM 0 HD11 ILE A 26 12.925 -1.773 -13.227 1.00 13.32 H new ATOM 0 HD12 ILE A 26 12.674 -3.344 -12.428 1.00 13.32 H new ATOM 0 HD13 ILE A 26 12.955 -3.273 -14.184 1.00 13.32 H new ATOM 351 N CYS A 27 7.110 -5.154 -14.977 1.00 33.35 N ATOM 352 CA CYS A 27 6.393 -6.380 -15.306 1.00 61.42 C ATOM 353 C CYS A 27 7.097 -7.136 -16.430 1.00 31.34 C ATOM 354 O CYS A 27 7.500 -6.546 -17.431 1.00 43.55 O ATOM 355 CB CYS A 27 4.954 -6.061 -15.715 1.00 40.43 C ATOM 356 SG CYS A 27 3.906 -5.469 -14.348 1.00 22.25 S ATOM 0 H CYS A 27 6.772 -4.324 -15.464 1.00 33.35 H new ATOM 0 HA CYS A 27 6.379 -7.012 -14.418 1.00 61.42 H new ATOM 0 HB2 CYS A 27 4.970 -5.305 -16.500 1.00 40.43 H new ATOM 0 HB3 CYS A 27 4.503 -6.956 -16.143 1.00 40.43 H new ATOM 361 N ARG A 28 7.240 -8.446 -16.255 1.00 0.02 N ATOM 362 CA ARG A 28 7.895 -9.283 -17.253 1.00 5.24 C ATOM 363 C ARG A 28 7.072 -10.535 -17.538 1.00 33.23 C ATOM 364 O ARG A 28 6.314 -11.001 -16.686 1.00 24.43 O ATOM 365 CB ARG A 28 9.295 -9.677 -16.779 1.00 24.15 C ATOM 366 CG ARG A 28 10.036 -10.581 -17.751 1.00 14.02 C ATOM 367 CD ARG A 28 11.501 -10.725 -17.372 1.00 23.10 C ATOM 368 NE ARG A 28 12.376 -10.683 -18.541 1.00 75.31 N ATOM 369 CZ ARG A 28 13.673 -10.404 -18.479 1.00 53.02 C ATOM 370 NH1 ARG A 28 14.243 -10.144 -17.311 1.00 1.41 N ATOM 371 NH2 ARG A 28 14.402 -10.385 -19.587 1.00 62.24 N ATOM 0 H ARG A 28 6.911 -8.950 -15.432 1.00 0.02 H new ATOM 0 HA ARG A 28 7.979 -8.707 -18.175 1.00 5.24 H new ATOM 0 HB2 ARG A 28 9.882 -8.773 -16.617 1.00 24.15 H new ATOM 0 HB3 ARG A 28 9.215 -10.182 -15.816 1.00 24.15 H new ATOM 0 HG2 ARG A 28 9.565 -11.564 -17.767 1.00 14.02 H new ATOM 0 HG3 ARG A 28 9.958 -10.174 -18.759 1.00 14.02 H new ATOM 0 HD2 ARG A 28 11.777 -9.926 -16.684 1.00 23.10 H new ATOM 0 HD3 ARG A 28 11.648 -11.667 -16.843 1.00 23.10 H new ATOM 0 HE ARG A 28 11.968 -10.879 -19.455 1.00 75.31 H new ATOM 0 HH11 ARG A 28 13.685 -10.158 -16.457 1.00 1.41 H new ATOM 0 HH12 ARG A 28 15.239 -9.930 -17.266 1.00 1.41 H new ATOM 0 HH21 ARG A 28 13.967 -10.585 -20.487 1.00 62.24 H new ATOM 0 HH22 ARG A 28 15.398 -10.171 -19.539 1.00 62.24 H new ATOM 385 N THR A 29 7.224 -11.076 -18.743 1.00 21.14 N ATOM 386 CA THR A 29 6.494 -12.273 -19.141 1.00 50.21 C ATOM 387 C THR A 29 7.301 -13.106 -20.130 1.00 43.32 C ATOM 388 O THR A 29 7.536 -12.687 -21.264 1.00 1.33 O ATOM 389 CB THR A 29 5.136 -11.917 -19.775 1.00 60.23 C ATOM 390 OG1 THR A 29 4.634 -10.701 -19.209 1.00 62.40 O ATOM 391 CG2 THR A 29 4.129 -13.037 -19.560 1.00 14.50 C ATOM 0 H THR A 29 7.846 -10.704 -19.460 1.00 21.14 H new ATOM 0 HA THR A 29 6.323 -12.855 -18.235 1.00 50.21 H new ATOM 0 HB THR A 29 5.284 -11.783 -20.847 1.00 60.23 H new ATOM 0 HG1 THR A 29 3.771 -10.481 -19.619 1.00 62.40 H new ATOM 0 HG21 THR A 29 3.178 -12.763 -20.016 1.00 14.50 H new ATOM 0 HG22 THR A 29 4.501 -13.953 -20.018 1.00 14.50 H new ATOM 0 HG23 THR A 29 3.986 -13.198 -18.491 1.00 14.50 H new ATOM 399 N VAL A 30 7.724 -14.288 -19.694 1.00 71.34 N ATOM 400 CA VAL A 30 8.504 -15.181 -20.543 1.00 31.53 C ATOM 401 C VAL A 30 8.473 -16.610 -20.012 1.00 34.22 C ATOM 402 O VAL A 30 8.413 -16.849 -18.806 1.00 34.54 O ATOM 403 CB VAL A 30 9.969 -14.717 -20.649 1.00 74.15 C ATOM 404 CG1 VAL A 30 10.144 -13.768 -21.825 1.00 72.23 C ATOM 405 CG2 VAL A 30 10.415 -14.060 -19.352 1.00 55.42 C ATOM 0 H VAL A 30 7.540 -14.650 -18.758 1.00 71.34 H new ATOM 0 HA VAL A 30 8.049 -15.154 -21.533 1.00 31.53 H new ATOM 0 HB VAL A 30 10.597 -15.591 -20.821 1.00 74.15 H new ATOM 0 HG11 VAL A 30 11.185 -13.450 -21.884 1.00 72.23 H new ATOM 0 HG12 VAL A 30 9.867 -14.277 -22.748 1.00 72.23 H new ATOM 0 HG13 VAL A 30 9.506 -12.895 -21.686 1.00 72.23 H new ATOM 0 HG21 VAL A 30 11.452 -13.738 -19.445 1.00 55.42 H new ATOM 0 HG22 VAL A 30 9.784 -13.195 -19.146 1.00 55.42 H new ATOM 0 HG23 VAL A 30 10.329 -14.775 -18.534 1.00 55.42 H new ATOM 415 N PRO A 31 8.515 -17.585 -20.933 1.00 14.45 N ATOM 416 CA PRO A 31 8.493 -19.008 -20.581 1.00 3.52 C ATOM 417 C PRO A 31 9.487 -19.346 -19.475 1.00 63.43 C ATOM 418 O PRO A 31 9.305 -20.317 -18.740 1.00 1.22 O ATOM 419 CB PRO A 31 8.889 -19.702 -21.887 1.00 15.34 C ATOM 420 CG PRO A 31 8.478 -18.753 -22.959 1.00 44.32 C ATOM 421 CD PRO A 31 8.587 -17.372 -22.388 1.00 32.31 C ATOM 0 HA PRO A 31 7.522 -19.318 -20.195 1.00 3.52 H new ATOM 0 HB2 PRO A 31 9.961 -19.899 -21.922 1.00 15.34 H new ATOM 0 HB3 PRO A 31 8.385 -20.663 -21.994 1.00 15.34 H new ATOM 0 HG2 PRO A 31 9.118 -18.860 -23.835 1.00 44.32 H new ATOM 0 HG3 PRO A 31 7.458 -18.957 -23.284 1.00 44.32 H new ATOM 0 HD2 PRO A 31 9.523 -16.893 -22.676 1.00 32.31 H new ATOM 0 HD3 PRO A 31 7.779 -16.730 -22.738 1.00 32.31 H new ATOM 429 N ARG A 32 10.538 -18.541 -19.363 1.00 43.35 N ATOM 430 CA ARG A 32 11.562 -18.756 -18.348 1.00 34.24 C ATOM 431 C ARG A 32 11.043 -18.376 -16.964 1.00 34.41 C ATOM 432 O ARG A 32 11.466 -17.377 -16.383 1.00 21.15 O ATOM 433 CB ARG A 32 12.815 -17.942 -18.675 1.00 71.41 C ATOM 434 CG ARG A 32 12.552 -16.453 -18.823 1.00 42.33 C ATOM 435 CD ARG A 32 13.522 -15.630 -17.989 1.00 61.34 C ATOM 436 NE ARG A 32 14.551 -14.999 -18.811 1.00 24.00 N ATOM 437 CZ ARG A 32 15.682 -14.504 -18.320 1.00 63.33 C ATOM 438 NH1 ARG A 32 15.928 -14.568 -17.019 1.00 1.10 N ATOM 439 NH2 ARG A 32 16.570 -13.945 -19.132 1.00 45.01 N ATOM 0 H ARG A 32 10.703 -17.733 -19.963 1.00 43.35 H new ATOM 0 HA ARG A 32 11.817 -19.816 -18.344 1.00 34.24 H new ATOM 0 HB2 ARG A 32 13.553 -18.095 -17.888 1.00 71.41 H new ATOM 0 HB3 ARG A 32 13.252 -18.319 -19.600 1.00 71.41 H new ATOM 0 HG2 ARG A 32 12.641 -16.169 -19.872 1.00 42.33 H new ATOM 0 HG3 ARG A 32 11.529 -16.231 -18.518 1.00 42.33 H new ATOM 0 HD2 ARG A 32 12.972 -14.863 -17.445 1.00 61.34 H new ATOM 0 HD3 ARG A 32 13.995 -16.271 -17.245 1.00 61.34 H new ATOM 0 HE ARG A 32 14.393 -14.935 -19.817 1.00 24.00 H new ATOM 0 HH11 ARG A 32 15.248 -14.998 -16.392 1.00 1.10 H new ATOM 0 HH12 ARG A 32 16.797 -14.187 -16.645 1.00 1.10 H new ATOM 0 HH21 ARG A 32 16.385 -13.895 -20.134 1.00 45.01 H new ATOM 0 HH22 ARG A 32 17.438 -13.565 -18.754 1.00 45.01 H new ATOM 453 N LYS A 33 10.122 -19.180 -16.442 1.00 23.12 N ATOM 454 CA LYS A 33 9.545 -18.930 -15.126 1.00 71.24 C ATOM 455 C LYS A 33 9.117 -17.473 -14.988 1.00 5.51 C ATOM 456 O LYS A 33 9.188 -16.895 -13.904 1.00 32.32 O ATOM 457 CB LYS A 33 10.552 -19.284 -14.029 1.00 75.03 C ATOM 458 CG LYS A 33 9.903 -19.677 -12.713 1.00 64.21 C ATOM 459 CD LYS A 33 10.924 -19.755 -11.590 1.00 41.42 C ATOM 460 CE LYS A 33 10.565 -20.838 -10.584 1.00 43.24 C ATOM 461 NZ LYS A 33 10.899 -20.433 -9.191 1.00 32.03 N ATOM 0 H LYS A 33 9.759 -20.010 -16.910 1.00 23.12 H new ATOM 0 HA LYS A 33 8.663 -19.561 -15.017 1.00 71.24 H new ATOM 0 HB2 LYS A 33 11.180 -20.105 -14.375 1.00 75.03 H new ATOM 0 HB3 LYS A 33 11.208 -18.430 -13.860 1.00 75.03 H new ATOM 0 HG2 LYS A 33 9.132 -18.951 -12.455 1.00 64.21 H new ATOM 0 HG3 LYS A 33 9.408 -20.642 -12.824 1.00 64.21 H new ATOM 0 HD2 LYS A 33 11.910 -19.957 -12.007 1.00 41.42 H new ATOM 0 HD3 LYS A 33 10.983 -18.792 -11.083 1.00 41.42 H new ATOM 0 HE2 LYS A 33 9.500 -21.059 -10.653 1.00 43.24 H new ATOM 0 HE3 LYS A 33 11.097 -21.756 -10.833 1.00 43.24 H new ATOM 0 HZ1 LYS A 33 10.639 -21.198 -8.535 1.00 32.03 H new ATOM 0 HZ2 LYS A 33 11.920 -20.247 -9.119 1.00 32.03 H new ATOM 0 HZ3 LYS A 33 10.372 -19.571 -8.944 1.00 32.03 H new ATOM 475 N GLY A 34 8.673 -16.883 -16.094 1.00 34.14 N ATOM 476 CA GLY A 34 8.239 -15.498 -16.073 1.00 60.31 C ATOM 477 C GLY A 34 6.732 -15.361 -16.166 1.00 63.11 C ATOM 478 O GLY A 34 6.212 -14.785 -17.122 1.00 12.15 O ATOM 0 H GLY A 34 8.606 -17.339 -17.004 1.00 34.14 H new ATOM 0 HA2 GLY A 34 8.588 -15.025 -15.155 1.00 60.31 H new ATOM 0 HA3 GLY A 34 8.701 -14.963 -16.903 1.00 60.31 H new ATOM 482 N VAL A 35 6.029 -15.893 -15.172 1.00 35.31 N ATOM 483 CA VAL A 35 4.572 -15.828 -15.146 1.00 22.13 C ATOM 484 C VAL A 35 4.092 -14.476 -14.632 1.00 12.34 C ATOM 485 O VAL A 35 3.600 -14.366 -13.509 1.00 45.01 O ATOM 486 CB VAL A 35 3.976 -16.941 -14.264 1.00 24.43 C ATOM 487 CG1 VAL A 35 4.576 -16.895 -12.867 1.00 4.12 C ATOM 488 CG2 VAL A 35 2.461 -16.821 -14.206 1.00 70.33 C ATOM 0 H VAL A 35 6.444 -16.374 -14.374 1.00 35.31 H new ATOM 0 HA VAL A 35 4.231 -15.966 -16.172 1.00 22.13 H new ATOM 0 HB VAL A 35 4.225 -17.905 -14.709 1.00 24.43 H new ATOM 0 HG11 VAL A 35 4.143 -17.689 -12.259 1.00 4.12 H new ATOM 0 HG12 VAL A 35 5.655 -17.034 -12.930 1.00 4.12 H new ATOM 0 HG13 VAL A 35 4.361 -15.929 -12.410 1.00 4.12 H new ATOM 0 HG21 VAL A 35 2.057 -17.615 -13.579 1.00 70.33 H new ATOM 0 HG22 VAL A 35 2.189 -15.853 -13.786 1.00 70.33 H new ATOM 0 HG23 VAL A 35 2.050 -16.909 -15.212 1.00 70.33 H new ATOM 498 N ASN A 36 4.237 -13.448 -15.461 1.00 41.35 N ATOM 499 CA ASN A 36 3.818 -12.101 -15.091 1.00 12.03 C ATOM 500 C ASN A 36 4.549 -11.629 -13.837 1.00 72.34 C ATOM 501 O ASN A 36 3.927 -11.344 -12.814 1.00 21.30 O ATOM 502 CB ASN A 36 2.306 -12.061 -14.858 1.00 40.25 C ATOM 503 CG ASN A 36 1.519 -12.254 -16.140 1.00 52.53 C ATOM 504 OD1 ASN A 36 1.014 -13.342 -16.414 1.00 33.41 O ATOM 505 ND2 ASN A 36 1.411 -11.194 -16.933 1.00 44.14 N ATOM 0 H ASN A 36 4.642 -13.522 -16.394 1.00 41.35 H new ATOM 0 HA ASN A 36 4.071 -11.430 -15.912 1.00 12.03 H new ATOM 0 HB2 ASN A 36 2.030 -12.838 -14.145 1.00 40.25 H new ATOM 0 HB3 ASN A 36 2.035 -11.105 -14.409 1.00 40.25 H new ATOM 0 HD21 ASN A 36 0.893 -11.263 -17.809 1.00 44.14 H new ATOM 0 HD22 ASN A 36 1.846 -10.311 -16.666 1.00 44.14 H new ATOM 512 N SER A 37 5.873 -11.549 -13.926 1.00 54.11 N ATOM 513 CA SER A 37 6.689 -11.115 -12.799 1.00 2.23 C ATOM 514 C SER A 37 6.825 -9.595 -12.780 1.00 24.43 C ATOM 515 O SER A 37 7.554 -9.015 -13.585 1.00 70.44 O ATOM 516 CB SER A 37 8.074 -11.762 -12.866 1.00 1.51 C ATOM 517 OG SER A 37 8.455 -12.012 -14.208 1.00 4.04 O ATOM 0 H SER A 37 6.403 -11.779 -14.767 1.00 54.11 H new ATOM 0 HA SER A 37 6.193 -11.429 -11.881 1.00 2.23 H new ATOM 0 HB2 SER A 37 8.807 -11.109 -12.392 1.00 1.51 H new ATOM 0 HB3 SER A 37 8.070 -12.697 -12.306 1.00 1.51 H new ATOM 0 HG SER A 37 9.344 -12.424 -14.224 1.00 4.04 H new ATOM 523 N CYS A 38 6.119 -8.956 -11.854 1.00 14.12 N ATOM 524 CA CYS A 38 6.158 -7.504 -11.728 1.00 24.10 C ATOM 525 C CYS A 38 6.880 -7.088 -10.449 1.00 61.43 C ATOM 526 O CYS A 38 6.278 -7.026 -9.377 1.00 45.10 O ATOM 527 CB CYS A 38 4.740 -6.932 -11.735 1.00 14.41 C ATOM 528 SG CYS A 38 3.819 -7.245 -13.275 1.00 72.21 S ATOM 0 H CYS A 38 5.512 -9.421 -11.179 1.00 14.12 H new ATOM 0 HA CYS A 38 6.707 -7.105 -12.581 1.00 24.10 H new ATOM 0 HB2 CYS A 38 4.184 -7.357 -10.899 1.00 14.41 H new ATOM 0 HB3 CYS A 38 4.793 -5.856 -11.568 1.00 14.41 H new ATOM 533 N ARG A 39 8.173 -6.805 -10.571 1.00 72.25 N ATOM 534 CA ARG A 39 8.977 -6.397 -9.426 1.00 40.52 C ATOM 535 C ARG A 39 9.031 -4.876 -9.315 1.00 2.31 C ATOM 536 O ARG A 39 9.139 -4.172 -10.320 1.00 35.31 O ATOM 537 CB ARG A 39 10.394 -6.961 -9.544 1.00 1.24 C ATOM 538 CG ARG A 39 11.043 -7.261 -8.202 1.00 43.44 C ATOM 539 CD ARG A 39 10.352 -8.416 -7.495 1.00 3.32 C ATOM 540 NE ARG A 39 10.390 -9.643 -8.285 1.00 62.22 N ATOM 541 CZ ARG A 39 11.495 -10.351 -8.491 1.00 44.21 C ATOM 542 NH1 ARG A 39 12.647 -9.955 -7.967 1.00 42.13 N ATOM 543 NH2 ARG A 39 11.450 -11.457 -9.222 1.00 74.30 N ATOM 0 H ARG A 39 8.686 -6.851 -11.452 1.00 72.25 H new ATOM 0 HA ARG A 39 8.509 -6.794 -8.525 1.00 40.52 H new ATOM 0 HB2 ARG A 39 10.364 -7.876 -10.136 1.00 1.24 H new ATOM 0 HB3 ARG A 39 11.015 -6.249 -10.088 1.00 1.24 H new ATOM 0 HG2 ARG A 39 12.096 -7.502 -8.351 1.00 43.44 H new ATOM 0 HG3 ARG A 39 11.006 -6.372 -7.572 1.00 43.44 H new ATOM 0 HD2 ARG A 39 10.831 -8.590 -6.532 1.00 3.32 H new ATOM 0 HD3 ARG A 39 9.315 -8.148 -7.291 1.00 3.32 H new ATOM 0 HE ARG A 39 9.520 -9.975 -8.702 1.00 62.22 H new ATOM 0 HH11 ARG A 39 12.686 -9.105 -7.404 1.00 42.13 H new ATOM 0 HH12 ARG A 39 13.494 -10.500 -8.127 1.00 42.13 H new ATOM 0 HH21 ARG A 39 10.566 -11.765 -9.627 1.00 74.30 H new ATOM 0 HH22 ARG A 39 12.299 -11.999 -9.379 1.00 74.30 H new ATOM 557 N CYS A 40 8.956 -4.374 -8.087 1.00 33.45 N ATOM 558 CA CYS A 40 8.995 -2.938 -7.843 1.00 1.34 C ATOM 559 C CYS A 40 10.428 -2.416 -7.895 1.00 22.13 C ATOM 560 O CYS A 40 11.320 -2.956 -7.241 1.00 61.20 O ATOM 561 CB CYS A 40 8.371 -2.613 -6.484 1.00 5.32 C ATOM 562 SG CYS A 40 6.582 -2.280 -6.548 1.00 35.23 S ATOM 0 H CYS A 40 8.868 -4.942 -7.244 1.00 33.45 H new ATOM 0 HA CYS A 40 8.419 -2.446 -8.627 1.00 1.34 H new ATOM 0 HB2 CYS A 40 8.550 -3.447 -5.805 1.00 5.32 H new ATOM 0 HB3 CYS A 40 8.877 -1.744 -6.063 1.00 5.32 H new ATOM 567 N MET A 41 10.641 -1.363 -8.677 1.00 15.34 N ATOM 568 CA MET A 41 11.965 -0.767 -8.813 1.00 33.11 C ATOM 569 C MET A 41 11.863 0.738 -9.041 1.00 21.30 C ATOM 570 O MET A 41 11.549 1.189 -10.143 1.00 14.21 O ATOM 571 CB MET A 41 12.724 -1.420 -9.969 1.00 44.12 C ATOM 572 CG MET A 41 14.083 -1.973 -9.569 1.00 15.12 C ATOM 573 SD MET A 41 14.007 -3.702 -9.062 1.00 14.52 S ATOM 574 CE MET A 41 14.955 -3.651 -7.543 1.00 14.11 C ATOM 0 H MET A 41 9.914 -0.905 -9.226 1.00 15.34 H new ATOM 0 HA MET A 41 12.511 -0.939 -7.886 1.00 33.11 H new ATOM 0 HB2 MET A 41 12.119 -2.228 -10.380 1.00 44.12 H new ATOM 0 HB3 MET A 41 12.859 -0.687 -10.764 1.00 44.12 H new ATOM 0 HG2 MET A 41 14.772 -1.874 -10.408 1.00 15.12 H new ATOM 0 HG3 MET A 41 14.488 -1.376 -8.752 1.00 15.12 H new ATOM 0 HE1 MET A 41 15.599 -4.529 -7.486 1.00 14.11 H new ATOM 0 HE2 MET A 41 15.568 -2.750 -7.527 1.00 14.11 H new ATOM 0 HE3 MET A 41 14.276 -3.644 -6.690 1.00 14.11 H new