USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 265 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 39 SER OG : rot -112:sc= -0.291 USER MOD Set 1.2: A 40 GLN : amide:sc= -2.26 K(o=-2.6,f=-9.9!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.17) USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.118 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -37:sc= 0.885 USER MOD Single : A 38 GLN : amide:sc= -0.088 X(o=-0.088,f=-0.078) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.512 6.224 7.042 1.00 0.25 N ATOM 2 CA ALA A 1 -4.766 4.827 6.712 1.00 43.02 C ATOM 3 C ALA A 1 -5.717 4.708 5.526 1.00 11.11 C ATOM 4 O ALA A 1 -6.862 5.156 5.590 1.00 5.44 O ATOM 5 CB ALA A 1 -5.330 4.093 7.920 1.00 61.32 C ATOM 0 H1 ALA A 1 -3.862 6.277 7.852 1.00 0.25 H new ATOM 0 H2 ALA A 1 -4.084 6.702 6.223 1.00 0.25 H new ATOM 0 H3 ALA A 1 -5.408 6.692 7.286 1.00 0.25 H new ATOM 0 HA ALA A 1 -3.818 4.367 6.432 1.00 43.02 H new ATOM 0 HB1 ALA A 1 -5.515 3.051 7.659 1.00 61.32 H new ATOM 0 HB2 ALA A 1 -4.615 4.140 8.741 1.00 61.32 H new ATOM 0 HB3 ALA A 1 -6.265 4.562 8.226 1.00 61.32 H new ATOM 11 N GLN A 2 -5.236 4.102 4.446 1.00 22.24 N ATOM 12 CA GLN A 2 -6.044 3.925 3.246 1.00 32.41 C ATOM 13 C GLN A 2 -5.865 2.524 2.670 1.00 52.03 C ATOM 14 O GLN A 2 -4.789 1.934 2.769 1.00 42.43 O ATOM 15 CB GLN A 2 -5.670 4.972 2.195 1.00 53.34 C ATOM 16 CG GLN A 2 -4.171 5.138 2.007 1.00 24.34 C ATOM 17 CD GLN A 2 -3.657 6.459 2.545 1.00 72.13 C ATOM 18 OE1 GLN A 2 -3.771 7.496 1.889 1.00 15.22 O ATOM 19 NE2 GLN A 2 -3.088 6.430 3.744 1.00 34.12 N ATOM 0 H GLN A 2 -4.291 3.725 4.377 1.00 22.24 H new ATOM 0 HA GLN A 2 -7.091 4.054 3.522 1.00 32.41 H new ATOM 0 HB2 GLN A 2 -6.119 4.693 1.241 1.00 53.34 H new ATOM 0 HB3 GLN A 2 -6.100 5.932 2.481 1.00 53.34 H new ATOM 0 HG2 GLN A 2 -3.653 4.320 2.508 1.00 24.34 H new ATOM 0 HG3 GLN A 2 -3.932 5.064 0.946 1.00 24.34 H new ATOM 0 HE21 GLN A 2 -3.015 5.549 4.252 1.00 34.12 H new ATOM 0 HE22 GLN A 2 -2.724 7.289 4.157 1.00 34.12 H new ATOM 28 N ARG A 3 -6.926 1.997 2.068 1.00 3.11 N ATOM 29 CA ARG A 3 -6.887 0.664 1.477 1.00 3.40 C ATOM 30 C ARG A 3 -6.627 0.743 -0.024 1.00 25.34 C ATOM 31 O ARG A 3 -7.098 1.658 -0.700 1.00 23.33 O ATOM 32 CB ARG A 3 -8.202 -0.072 1.740 1.00 65.51 C ATOM 33 CG ARG A 3 -8.541 -0.203 3.216 1.00 31.14 C ATOM 34 CD ARG A 3 -9.027 -1.604 3.553 1.00 4.15 C ATOM 35 NE ARG A 3 -10.157 -2.007 2.721 1.00 32.33 N ATOM 36 CZ ARG A 3 -10.953 -3.031 3.008 1.00 32.34 C ATOM 37 NH1 ARG A 3 -10.744 -3.752 4.101 1.00 3.32 N ATOM 38 NH2 ARG A 3 -11.962 -3.337 2.201 1.00 64.41 N ATOM 0 H ARG A 3 -7.824 2.473 1.976 1.00 3.11 H new ATOM 0 HA ARG A 3 -6.070 0.111 1.941 1.00 3.40 H new ATOM 0 HB2 ARG A 3 -9.011 0.456 1.235 1.00 65.51 H new ATOM 0 HB3 ARG A 3 -8.146 -1.067 1.299 1.00 65.51 H new ATOM 0 HG2 ARG A 3 -7.661 0.032 3.815 1.00 31.14 H new ATOM 0 HG3 ARG A 3 -9.310 0.523 3.480 1.00 31.14 H new ATOM 0 HD2 ARG A 3 -8.209 -2.313 3.421 1.00 4.15 H new ATOM 0 HD3 ARG A 3 -9.318 -1.644 4.603 1.00 4.15 H new ATOM 0 HE ARG A 3 -10.346 -1.473 1.873 1.00 32.33 H new ATOM 0 HH11 ARG A 3 -9.970 -3.521 4.724 1.00 3.32 H new ATOM 0 HH12 ARG A 3 -11.357 -4.538 4.319 1.00 3.32 H new ATOM 0 HH21 ARG A 3 -12.127 -2.785 1.359 1.00 64.41 H new ATOM 0 HH22 ARG A 3 -12.572 -4.124 2.423 1.00 64.41 H new ATOM 52 N CYS A 4 -5.872 -0.222 -0.539 1.00 14.34 N ATOM 53 CA CYS A 4 -5.548 -0.264 -1.960 1.00 41.10 C ATOM 54 C CYS A 4 -5.573 -1.697 -2.482 1.00 20.14 C ATOM 55 O CYS A 4 -5.948 -2.624 -1.765 1.00 14.12 O ATOM 56 CB CYS A 4 -4.172 0.357 -2.209 1.00 3.22 C ATOM 57 SG CYS A 4 -2.884 -0.203 -1.049 1.00 63.33 S ATOM 0 H CYS A 4 -5.473 -0.986 0.007 1.00 14.34 H new ATOM 0 HA CYS A 4 -6.302 0.312 -2.496 1.00 41.10 H new ATOM 0 HB2 CYS A 4 -3.858 0.122 -3.226 1.00 3.22 H new ATOM 0 HB3 CYS A 4 -4.257 1.442 -2.145 1.00 3.22 H new ATOM 62 N GLY A 5 -5.169 -1.872 -3.737 1.00 53.14 N ATOM 63 CA GLY A 5 -5.153 -3.194 -4.335 1.00 23.10 C ATOM 64 C GLY A 5 -6.535 -3.812 -4.414 1.00 11.21 C ATOM 65 O GLY A 5 -7.533 -3.103 -4.545 1.00 64.11 O ATOM 0 H GLY A 5 -4.852 -1.121 -4.350 1.00 53.14 H new ATOM 0 HA2 GLY A 5 -4.729 -3.131 -5.337 1.00 23.10 H new ATOM 0 HA3 GLY A 5 -4.500 -3.845 -3.753 1.00 23.10 H new ATOM 69 N ASP A 6 -6.594 -5.137 -4.334 1.00 72.44 N ATOM 70 CA ASP A 6 -7.864 -5.851 -4.399 1.00 72.22 C ATOM 71 C ASP A 6 -8.800 -5.395 -3.283 1.00 73.31 C ATOM 72 O ASP A 6 -10.016 -5.566 -3.373 1.00 23.24 O ATOM 73 CB ASP A 6 -7.631 -7.359 -4.302 1.00 0.51 C ATOM 74 CG ASP A 6 -8.849 -8.161 -4.717 1.00 33.20 C ATOM 75 OD1 ASP A 6 -8.868 -9.385 -4.467 1.00 40.33 O ATOM 76 OD2 ASP A 6 -9.783 -7.564 -5.293 1.00 12.42 O ATOM 0 H ASP A 6 -5.777 -5.738 -4.224 1.00 72.44 H new ATOM 0 HA ASP A 6 -8.332 -5.625 -5.357 1.00 72.22 H new ATOM 0 HB2 ASP A 6 -6.786 -7.634 -4.933 1.00 0.51 H new ATOM 0 HB3 ASP A 6 -7.361 -7.617 -3.278 1.00 0.51 H new ATOM 82 N GLN A 7 -8.225 -4.816 -2.235 1.00 44.33 N ATOM 83 CA GLN A 7 -9.008 -4.338 -1.102 1.00 12.41 C ATOM 84 C GLN A 7 -9.626 -2.976 -1.403 1.00 25.13 C ATOM 85 O GLN A 7 -10.338 -2.410 -0.574 1.00 22.43 O ATOM 86 CB GLN A 7 -8.133 -4.249 0.149 1.00 1.15 C ATOM 87 CG GLN A 7 -7.656 -5.601 0.656 1.00 53.23 C ATOM 88 CD GLN A 7 -8.599 -6.208 1.676 1.00 4.01 C ATOM 89 OE1 GLN A 7 -9.799 -6.333 1.432 1.00 42.31 O ATOM 90 NE2 GLN A 7 -8.060 -6.588 2.828 1.00 25.12 N ATOM 0 H GLN A 7 -7.220 -4.666 -2.147 1.00 44.33 H new ATOM 0 HA GLN A 7 -9.813 -5.050 -0.923 1.00 12.41 H new ATOM 0 HB2 GLN A 7 -7.266 -3.625 -0.068 1.00 1.15 H new ATOM 0 HB3 GLN A 7 -8.694 -3.751 0.940 1.00 1.15 H new ATOM 0 HG2 GLN A 7 -7.550 -6.284 -0.187 1.00 53.23 H new ATOM 0 HG3 GLN A 7 -6.668 -5.489 1.102 1.00 53.23 H new ATOM 0 HE21 GLN A 7 -7.060 -6.466 2.988 1.00 25.12 H new ATOM 0 HE22 GLN A 7 -8.646 -7.002 3.553 1.00 25.12 H new ATOM 99 N ALA A 8 -9.347 -2.456 -2.593 1.00 15.22 N ATOM 100 CA ALA A 8 -9.877 -1.161 -3.004 1.00 34.04 C ATOM 101 C ALA A 8 -10.300 -1.181 -4.469 1.00 12.12 C ATOM 102 O ALA A 8 -10.159 -0.185 -5.179 1.00 5.32 O ATOM 103 CB ALA A 8 -8.844 -0.069 -2.765 1.00 54.51 C ATOM 0 H ALA A 8 -8.757 -2.911 -3.290 1.00 15.22 H new ATOM 0 HA ALA A 8 -10.760 -0.949 -2.401 1.00 34.04 H new ATOM 0 HB1 ALA A 8 -9.252 0.893 -3.076 1.00 54.51 H new ATOM 0 HB2 ALA A 8 -8.593 -0.031 -1.705 1.00 54.51 H new ATOM 0 HB3 ALA A 8 -7.945 -0.285 -3.343 1.00 54.51 H new ATOM 109 N ARG A 9 -10.817 -2.321 -4.916 1.00 1.21 N ATOM 110 CA ARG A 9 -11.259 -2.470 -6.297 1.00 51.32 C ATOM 111 C ARG A 9 -10.116 -2.187 -7.266 1.00 71.25 C ATOM 112 O ARG A 9 -10.336 -1.725 -8.385 1.00 15.11 O ATOM 113 CB ARG A 9 -12.431 -1.529 -6.584 1.00 61.50 C ATOM 114 CG ARG A 9 -13.239 -1.920 -7.811 1.00 23.35 C ATOM 115 CD ARG A 9 -14.716 -2.068 -7.480 1.00 20.14 C ATOM 116 NE ARG A 9 -15.402 -2.950 -8.422 1.00 65.41 N ATOM 117 CZ ARG A 9 -15.777 -2.574 -9.639 1.00 62.42 C ATOM 118 NH1 ARG A 9 -15.535 -1.340 -10.061 1.00 64.40 N ATOM 119 NH2 ARG A 9 -16.396 -3.433 -10.439 1.00 54.51 N ATOM 0 H ARG A 9 -10.940 -3.155 -4.342 1.00 1.21 H new ATOM 0 HA ARG A 9 -11.586 -3.500 -6.439 1.00 51.32 H new ATOM 0 HB2 ARG A 9 -13.090 -1.508 -5.716 1.00 61.50 H new ATOM 0 HB3 ARG A 9 -12.049 -0.517 -6.718 1.00 61.50 H new ATOM 0 HG2 ARG A 9 -13.113 -1.165 -8.587 1.00 23.35 H new ATOM 0 HG3 ARG A 9 -12.859 -2.859 -8.214 1.00 23.35 H new ATOM 0 HD2 ARG A 9 -14.823 -2.463 -6.470 1.00 20.14 H new ATOM 0 HD3 ARG A 9 -15.190 -1.087 -7.491 1.00 20.14 H new ATOM 0 HE ARG A 9 -15.604 -3.906 -8.129 1.00 65.41 H new ATOM 0 HH11 ARG A 9 -15.059 -0.676 -9.450 1.00 64.40 H new ATOM 0 HH12 ARG A 9 -15.825 -1.055 -10.997 1.00 64.40 H new ATOM 0 HH21 ARG A 9 -16.584 -4.383 -10.119 1.00 54.51 H new ATOM 0 HH22 ARG A 9 -16.684 -3.143 -11.374 1.00 54.51 H new ATOM 133 N GLY A 10 -8.892 -2.466 -6.829 1.00 22.04 N ATOM 134 CA GLY A 10 -7.732 -2.235 -7.670 1.00 24.14 C ATOM 135 C GLY A 10 -7.301 -0.783 -7.675 1.00 65.54 C ATOM 136 O GLY A 10 -6.698 -0.310 -8.638 1.00 71.44 O ATOM 0 H GLY A 10 -8.683 -2.848 -5.907 1.00 22.04 H new ATOM 0 HA2 GLY A 10 -6.906 -2.855 -7.322 1.00 24.14 H new ATOM 0 HA3 GLY A 10 -7.958 -2.547 -8.690 1.00 24.14 H new ATOM 140 N ALA A 11 -7.609 -0.071 -6.596 1.00 43.23 N ATOM 141 CA ALA A 11 -7.249 1.337 -6.479 1.00 71.34 C ATOM 142 C ALA A 11 -5.778 1.499 -6.110 1.00 54.42 C ATOM 143 O ALA A 11 -5.250 0.755 -5.284 1.00 61.42 O ATOM 144 CB ALA A 11 -8.133 2.025 -5.450 1.00 3.34 C ATOM 0 H ALA A 11 -8.108 -0.447 -5.789 1.00 43.23 H new ATOM 0 HA ALA A 11 -7.407 1.808 -7.449 1.00 71.34 H new ATOM 0 HB1 ALA A 11 -7.853 3.076 -5.374 1.00 3.34 H new ATOM 0 HB2 ALA A 11 -9.176 1.949 -5.758 1.00 3.34 H new ATOM 0 HB3 ALA A 11 -8.005 1.544 -4.480 1.00 3.34 H new ATOM 150 N LYS A 12 -5.122 2.475 -6.728 1.00 33.31 N ATOM 151 CA LYS A 12 -3.711 2.735 -6.465 1.00 52.44 C ATOM 152 C LYS A 12 -3.545 3.891 -5.484 1.00 51.44 C ATOM 153 O LYS A 12 -4.440 4.724 -5.333 1.00 31.12 O ATOM 154 CB LYS A 12 -2.978 3.051 -7.770 1.00 23.42 C ATOM 155 CG LYS A 12 -2.788 1.841 -8.669 1.00 12.02 C ATOM 156 CD LYS A 12 -1.862 2.151 -9.833 1.00 25.44 C ATOM 157 CE LYS A 12 -1.769 0.980 -10.800 1.00 3.14 C ATOM 158 NZ LYS A 12 -0.897 -0.106 -10.274 1.00 5.54 N ATOM 0 H LYS A 12 -5.545 3.099 -7.415 1.00 33.31 H new ATOM 0 HA LYS A 12 -3.279 1.839 -6.020 1.00 52.44 H new ATOM 0 HB2 LYS A 12 -3.535 3.814 -8.314 1.00 23.42 H new ATOM 0 HB3 LYS A 12 -2.002 3.476 -7.535 1.00 23.42 H new ATOM 0 HG2 LYS A 12 -2.379 1.015 -8.087 1.00 12.02 H new ATOM 0 HG3 LYS A 12 -3.756 1.514 -9.050 1.00 12.02 H new ATOM 0 HD2 LYS A 12 -2.224 3.033 -10.362 1.00 25.44 H new ATOM 0 HD3 LYS A 12 -0.868 2.391 -9.455 1.00 25.44 H new ATOM 0 HE2 LYS A 12 -2.767 0.585 -10.989 1.00 3.14 H new ATOM 0 HE3 LYS A 12 -1.378 1.329 -11.756 1.00 3.14 H new ATOM 0 HZ1 LYS A 12 -0.860 -0.885 -10.962 1.00 5.54 H new ATOM 0 HZ2 LYS A 12 0.062 0.264 -10.118 1.00 5.54 H new ATOM 0 HZ3 LYS A 12 -1.284 -0.457 -9.374 1.00 5.54 H new ATOM 172 N CYS A 13 -2.396 3.937 -4.820 1.00 65.33 N ATOM 173 CA CYS A 13 -2.111 4.992 -3.854 1.00 14.14 C ATOM 174 C CYS A 13 -1.113 5.996 -4.423 1.00 1.44 C ATOM 175 O CYS A 13 -0.360 5.702 -5.352 1.00 1.12 O ATOM 176 CB CYS A 13 -1.566 4.391 -2.558 1.00 1.24 C ATOM 177 SG CYS A 13 -2.848 3.721 -1.450 1.00 61.12 S ATOM 0 H CYS A 13 -1.646 3.255 -4.933 1.00 65.33 H new ATOM 0 HA CYS A 13 -3.043 5.516 -3.640 1.00 14.14 H new ATOM 0 HB2 CYS A 13 -0.864 3.595 -2.807 1.00 1.24 H new ATOM 0 HB3 CYS A 13 -1.004 5.157 -2.024 1.00 1.24 H new ATOM 182 N PRO A 14 -1.104 7.209 -3.852 1.00 64.01 N ATOM 183 CA PRO A 14 -0.203 8.281 -4.284 1.00 22.54 C ATOM 184 C PRO A 14 1.253 7.994 -3.927 1.00 50.22 C ATOM 185 O PRO A 14 1.575 6.924 -3.415 1.00 23.32 O ATOM 186 CB PRO A 14 -0.710 9.503 -3.517 1.00 54.14 C ATOM 187 CG PRO A 14 -1.380 8.942 -2.310 1.00 35.12 C ATOM 188 CD PRO A 14 -1.973 7.628 -2.739 1.00 60.25 C ATOM 0 HA PRO A 14 -0.211 8.408 -5.367 1.00 22.54 H new ATOM 0 HB2 PRO A 14 0.110 10.166 -3.242 1.00 54.14 H new ATOM 0 HB3 PRO A 14 -1.405 10.088 -4.119 1.00 54.14 H new ATOM 0 HG2 PRO A 14 -0.667 8.802 -1.498 1.00 35.12 H new ATOM 0 HG3 PRO A 14 -2.153 9.618 -1.943 1.00 35.12 H new ATOM 0 HD2 PRO A 14 -1.966 6.900 -1.928 1.00 60.25 H new ATOM 0 HD3 PRO A 14 -3.009 7.740 -3.058 1.00 60.25 H new ATOM 196 N ASN A 15 2.125 8.958 -4.201 1.00 11.11 N ATOM 197 CA ASN A 15 3.547 8.809 -3.908 1.00 54.22 C ATOM 198 C ASN A 15 3.828 9.069 -2.431 1.00 54.22 C ATOM 199 O ASN A 15 2.950 9.510 -1.689 1.00 52.42 O ATOM 200 CB ASN A 15 4.369 9.765 -4.773 1.00 23.21 C ATOM 201 CG ASN A 15 4.237 9.466 -6.254 1.00 44.11 C ATOM 202 OD1 ASN A 15 3.312 9.940 -6.913 1.00 23.23 O ATOM 203 ND2 ASN A 15 5.165 8.676 -6.782 1.00 71.33 N ATOM 0 H ASN A 15 1.873 9.851 -4.625 1.00 11.11 H new ATOM 0 HA ASN A 15 3.836 7.783 -4.138 1.00 54.22 H new ATOM 0 HB2 ASN A 15 4.049 10.789 -4.582 1.00 23.21 H new ATOM 0 HB3 ASN A 15 5.418 9.700 -4.484 1.00 23.21 H new ATOM 0 HD21 ASN A 15 5.129 8.439 -7.773 1.00 71.33 H new ATOM 0 HD22 ASN A 15 5.914 8.306 -6.196 1.00 71.33 H new ATOM 210 N CYS A 16 5.058 8.794 -2.012 1.00 63.13 N ATOM 211 CA CYS A 16 5.456 8.999 -0.625 1.00 24.03 C ATOM 212 C CYS A 16 4.700 8.053 0.305 1.00 35.42 C ATOM 213 O CYS A 16 4.719 8.217 1.525 1.00 53.24 O ATOM 214 CB CYS A 16 5.206 10.450 -0.208 1.00 13.23 C ATOM 215 SG CYS A 16 6.117 10.963 1.283 1.00 73.41 S ATOM 0 H CYS A 16 5.797 8.429 -2.613 1.00 63.13 H new ATOM 0 HA CYS A 16 6.522 8.784 -0.545 1.00 24.03 H new ATOM 0 HB2 CYS A 16 5.482 11.107 -1.033 1.00 13.23 H new ATOM 0 HB3 CYS A 16 4.139 10.588 -0.034 1.00 13.23 H new ATOM 220 N LEU A 17 4.036 7.063 -0.283 1.00 43.21 N ATOM 221 CA LEU A 17 3.272 6.091 0.492 1.00 31.25 C ATOM 222 C LEU A 17 3.569 4.669 0.023 1.00 4.32 C ATOM 223 O LEU A 17 4.053 4.458 -1.089 1.00 42.15 O ATOM 224 CB LEU A 17 1.774 6.377 0.372 1.00 31.24 C ATOM 225 CG LEU A 17 0.889 5.787 1.471 1.00 65.45 C ATOM 226 CD1 LEU A 17 1.140 6.495 2.794 1.00 11.14 C ATOM 227 CD2 LEU A 17 -0.579 5.885 1.082 1.00 5.22 C ATOM 0 H LEU A 17 4.011 6.913 -1.292 1.00 43.21 H new ATOM 0 HA LEU A 17 3.570 6.180 1.537 1.00 31.25 H new ATOM 0 HB2 LEU A 17 1.630 7.457 0.358 1.00 31.24 H new ATOM 0 HB3 LEU A 17 1.428 5.997 -0.589 1.00 31.24 H new ATOM 0 HG LEU A 17 1.143 4.734 1.591 1.00 65.45 H new ATOM 0 HD11 LEU A 17 0.502 6.063 3.565 1.00 11.14 H new ATOM 0 HD12 LEU A 17 2.185 6.375 3.078 1.00 11.14 H new ATOM 0 HD13 LEU A 17 0.913 7.556 2.688 1.00 11.14 H new ATOM 0 HD21 LEU A 17 -1.195 5.461 1.875 1.00 5.22 H new ATOM 0 HD22 LEU A 17 -0.847 6.931 0.935 1.00 5.22 H new ATOM 0 HD23 LEU A 17 -0.748 5.333 0.157 1.00 5.22 H new ATOM 239 N CYS A 18 3.275 3.697 0.879 1.00 3.44 N ATOM 240 CA CYS A 18 3.509 2.294 0.555 1.00 55.32 C ATOM 241 C CYS A 18 2.207 1.499 0.615 1.00 73.20 C ATOM 242 O CYS A 18 1.416 1.651 1.545 1.00 14.44 O ATOM 243 CB CYS A 18 4.534 1.689 1.516 1.00 42.45 C ATOM 244 SG CYS A 18 6.138 2.552 1.530 1.00 42.42 S ATOM 0 H CYS A 18 2.874 3.855 1.803 1.00 3.44 H new ATOM 0 HA CYS A 18 3.901 2.242 -0.461 1.00 55.32 H new ATOM 0 HB2 CYS A 18 4.120 1.697 2.524 1.00 42.45 H new ATOM 0 HB3 CYS A 18 4.697 0.645 1.247 1.00 42.45 H new ATOM 249 N CYS A 19 1.993 0.650 -0.385 1.00 62.11 N ATOM 250 CA CYS A 19 0.790 -0.171 -0.448 1.00 44.13 C ATOM 251 C CYS A 19 1.085 -1.604 -0.016 1.00 41.14 C ATOM 252 O CYS A 19 1.749 -2.355 -0.729 1.00 52.14 O ATOM 253 CB CYS A 19 0.215 -0.161 -1.866 1.00 34.04 C ATOM 254 SG CYS A 19 -1.381 -1.025 -2.027 1.00 5.04 S ATOM 0 H CYS A 19 2.638 0.513 -1.163 1.00 62.11 H new ATOM 0 HA CYS A 19 0.056 0.251 0.238 1.00 44.13 H new ATOM 0 HB2 CYS A 19 0.091 0.873 -2.189 1.00 34.04 H new ATOM 0 HB3 CYS A 19 0.935 -0.622 -2.542 1.00 34.04 H new ATOM 259 N GLY A 20 0.586 -1.976 1.158 1.00 2.14 N ATOM 260 CA GLY A 20 0.806 -3.319 1.667 1.00 71.45 C ATOM 261 C GLY A 20 0.124 -4.377 0.822 1.00 2.43 C ATOM 262 O GLY A 20 -1.017 -4.200 0.395 1.00 22.11 O ATOM 0 H GLY A 20 0.033 -1.372 1.767 1.00 2.14 H new ATOM 0 HA2 GLY A 20 1.877 -3.520 1.702 1.00 71.45 H new ATOM 0 HA3 GLY A 20 0.436 -3.382 2.691 1.00 71.45 H new ATOM 266 N LYS A 21 0.823 -5.480 0.581 1.00 33.43 N ATOM 267 CA LYS A 21 0.279 -6.572 -0.219 1.00 3.40 C ATOM 268 C LYS A 21 -1.151 -6.893 0.203 1.00 50.01 C ATOM 269 O LYS A 21 -1.964 -7.331 -0.611 1.00 74.34 O ATOM 270 CB LYS A 21 1.156 -7.819 -0.079 1.00 13.31 C ATOM 271 CG LYS A 21 0.647 -9.011 -0.871 1.00 0.45 C ATOM 272 CD LYS A 21 1.790 -9.805 -1.480 1.00 74.01 C ATOM 273 CE LYS A 21 1.570 -11.303 -1.330 1.00 64.52 C ATOM 274 NZ LYS A 21 2.076 -11.809 -0.024 1.00 2.41 N ATOM 0 H LYS A 21 1.768 -5.642 0.928 1.00 33.43 H new ATOM 0 HA LYS A 21 0.270 -6.257 -1.263 1.00 3.40 H new ATOM 0 HB2 LYS A 21 2.168 -7.580 -0.407 1.00 13.31 H new ATOM 0 HB3 LYS A 21 1.219 -8.093 0.974 1.00 13.31 H new ATOM 0 HG2 LYS A 21 0.060 -9.658 -0.219 1.00 0.45 H new ATOM 0 HG3 LYS A 21 -0.019 -8.666 -1.662 1.00 0.45 H new ATOM 0 HD2 LYS A 21 1.886 -9.554 -2.536 1.00 74.01 H new ATOM 0 HD3 LYS A 21 2.727 -9.524 -0.999 1.00 74.01 H new ATOM 0 HE2 LYS A 21 0.506 -11.525 -1.418 1.00 64.52 H new ATOM 0 HE3 LYS A 21 2.073 -11.827 -2.142 1.00 64.52 H new ATOM 0 HZ1 LYS A 21 1.908 -12.833 0.040 1.00 2.41 H new ATOM 0 HZ2 LYS A 21 3.096 -11.620 0.050 1.00 2.41 H new ATOM 0 HZ3 LYS A 21 1.578 -11.327 0.751 1.00 2.41 H new ATOM 288 N TYR A 22 -1.451 -6.672 1.477 1.00 50.31 N ATOM 289 CA TYR A 22 -2.784 -6.939 2.006 1.00 21.04 C ATOM 290 C TYR A 22 -3.724 -5.769 1.732 1.00 22.33 C ATOM 291 O TYR A 22 -4.564 -5.425 2.562 1.00 35.33 O ATOM 292 CB TYR A 22 -2.714 -7.210 3.511 1.00 72.44 C ATOM 293 CG TYR A 22 -1.994 -8.492 3.862 1.00 1.43 C ATOM 294 CD1 TYR A 22 -2.669 -9.706 3.889 1.00 71.21 C ATOM 295 CD2 TYR A 22 -0.638 -8.490 4.166 1.00 65.25 C ATOM 296 CE1 TYR A 22 -2.014 -10.880 4.211 1.00 54.24 C ATOM 297 CE2 TYR A 22 0.024 -9.658 4.488 1.00 21.35 C ATOM 298 CZ TYR A 22 -0.668 -10.850 4.509 1.00 11.45 C ATOM 299 OH TYR A 22 -0.013 -12.018 4.828 1.00 5.12 O ATOM 0 H TYR A 22 -0.790 -6.309 2.163 1.00 50.31 H new ATOM 0 HA TYR A 22 -3.176 -7.822 1.502 1.00 21.04 H new ATOM 0 HB2 TYR A 22 -2.211 -6.375 3.999 1.00 72.44 H new ATOM 0 HB3 TYR A 22 -3.727 -7.250 3.912 1.00 72.44 H new ATOM 0 HD1 TYR A 22 -3.723 -9.733 3.655 1.00 71.21 H new ATOM 0 HD2 TYR A 22 -0.092 -7.558 4.150 1.00 65.25 H new ATOM 0 HE1 TYR A 22 -2.553 -11.815 4.229 1.00 54.24 H new ATOM 0 HE2 TYR A 22 1.078 -9.638 4.722 1.00 21.35 H new ATOM 0 HH TYR A 22 0.930 -11.825 5.010 1.00 5.12 H new ATOM 309 N GLY A 23 -3.574 -5.161 0.559 1.00 43.31 N ATOM 310 CA GLY A 23 -4.415 -4.037 0.194 1.00 73.34 C ATOM 311 C GLY A 23 -4.524 -3.010 1.304 1.00 42.03 C ATOM 312 O GLY A 23 -5.611 -2.505 1.588 1.00 62.51 O ATOM 0 H GLY A 23 -2.885 -5.427 -0.145 1.00 43.31 H new ATOM 0 HA2 GLY A 23 -4.012 -3.560 -0.699 1.00 73.34 H new ATOM 0 HA3 GLY A 23 -5.411 -4.400 -0.060 1.00 73.34 H new ATOM 316 N PHE A 24 -3.396 -2.700 1.934 1.00 41.02 N ATOM 317 CA PHE A 24 -3.370 -1.729 3.021 1.00 42.03 C ATOM 318 C PHE A 24 -2.260 -0.703 2.807 1.00 22.15 C ATOM 319 O PHE A 24 -1.080 -1.001 2.995 1.00 62.04 O ATOM 320 CB PHE A 24 -3.172 -2.438 4.363 1.00 73.35 C ATOM 321 CG PHE A 24 -3.501 -1.578 5.550 1.00 74.33 C ATOM 322 CD1 PHE A 24 -2.648 -0.557 5.939 1.00 55.24 C ATOM 323 CD2 PHE A 24 -4.660 -1.791 6.277 1.00 51.25 C ATOM 324 CE1 PHE A 24 -2.948 0.237 7.029 1.00 65.11 C ATOM 325 CE2 PHE A 24 -4.965 -1.000 7.368 1.00 14.33 C ATOM 326 CZ PHE A 24 -4.108 0.014 7.746 1.00 24.24 C ATOM 0 H PHE A 24 -2.488 -3.107 1.710 1.00 41.02 H new ATOM 0 HA PHE A 24 -4.327 -1.207 3.031 1.00 42.03 H new ATOM 0 HB2 PHE A 24 -3.795 -3.332 4.388 1.00 73.35 H new ATOM 0 HB3 PHE A 24 -2.136 -2.769 4.440 1.00 73.35 H new ATOM 0 HD1 PHE A 24 -1.739 -0.380 5.384 1.00 55.24 H new ATOM 0 HD2 PHE A 24 -5.333 -2.584 5.988 1.00 51.25 H new ATOM 0 HE1 PHE A 24 -2.277 1.031 7.320 1.00 65.11 H new ATOM 0 HE2 PHE A 24 -5.874 -1.175 7.925 1.00 14.33 H new ATOM 0 HZ PHE A 24 -4.344 0.632 8.600 1.00 24.24 H new ATOM 336 N CYS A 25 -2.647 0.505 2.412 1.00 51.11 N ATOM 337 CA CYS A 25 -1.687 1.576 2.171 1.00 13.24 C ATOM 338 C CYS A 25 -1.401 2.349 3.455 1.00 1.14 C ATOM 339 O CYS A 25 -2.312 2.875 4.092 1.00 30.33 O ATOM 340 CB CYS A 25 -2.213 2.528 1.096 1.00 0.32 C ATOM 341 SG CYS A 25 -1.972 1.932 -0.608 1.00 12.04 S ATOM 0 H CYS A 25 -3.620 0.767 2.252 1.00 51.11 H new ATOM 0 HA CYS A 25 -0.757 1.125 1.824 1.00 13.24 H new ATOM 0 HB2 CYS A 25 -3.277 2.696 1.264 1.00 0.32 H new ATOM 0 HB3 CYS A 25 -1.717 3.492 1.206 1.00 0.32 H new ATOM 346 N GLY A 26 -0.126 2.412 3.830 1.00 71.52 N ATOM 347 CA GLY A 26 0.259 3.123 5.034 1.00 11.24 C ATOM 348 C GLY A 26 1.637 3.745 4.926 1.00 53.33 C ATOM 349 O GLY A 26 2.136 3.976 3.825 1.00 54.31 O ATOM 0 H GLY A 26 0.646 1.983 3.321 1.00 71.52 H new ATOM 0 HA2 GLY A 26 -0.473 3.904 5.241 1.00 11.24 H new ATOM 0 HA3 GLY A 26 0.240 2.436 5.880 1.00 11.24 H new ATOM 353 N SER A 27 2.252 4.019 6.072 1.00 62.41 N ATOM 354 CA SER A 27 3.579 4.624 6.101 1.00 30.21 C ATOM 355 C SER A 27 4.484 3.901 7.094 1.00 11.21 C ATOM 356 O SER A 27 4.104 2.884 7.671 1.00 14.55 O ATOM 357 CB SER A 27 3.478 6.105 6.470 1.00 62.44 C ATOM 358 OG SER A 27 4.695 6.781 6.202 1.00 32.01 O ATOM 0 H SER A 27 1.853 3.832 6.992 1.00 62.41 H new ATOM 0 HA SER A 27 4.015 4.533 5.106 1.00 30.21 H new ATOM 0 HB2 SER A 27 2.669 6.569 5.906 1.00 62.44 H new ATOM 0 HB3 SER A 27 3.228 6.204 7.526 1.00 62.44 H new ATOM 0 HG SER A 27 4.604 7.726 6.445 1.00 32.01 H new ATOM 364 N GLY A 28 5.686 4.436 7.287 1.00 11.02 N ATOM 365 CA GLY A 28 6.628 3.829 8.210 1.00 52.22 C ATOM 366 C GLY A 28 7.234 2.553 7.664 1.00 30.43 C ATOM 367 O GLY A 28 6.672 1.924 6.766 1.00 44.51 O ATOM 0 H GLY A 28 6.024 5.278 6.821 1.00 11.02 H new ATOM 0 HA2 GLY A 28 7.424 4.540 8.431 1.00 52.22 H new ATOM 0 HA3 GLY A 28 6.122 3.614 9.151 1.00 52.22 H new ATOM 371 N ASP A 29 8.387 2.170 8.202 1.00 15.42 N ATOM 372 CA ASP A 29 9.072 0.959 7.763 1.00 62.43 C ATOM 373 C ASP A 29 8.228 -0.278 8.051 1.00 21.11 C ATOM 374 O ASP A 29 8.463 -1.347 7.489 1.00 62.42 O ATOM 375 CB ASP A 29 10.431 0.838 8.453 1.00 21.43 C ATOM 376 CG ASP A 29 11.425 1.872 7.961 1.00 70.40 C ATOM 377 OD1 ASP A 29 11.601 1.987 6.730 1.00 72.13 O ATOM 378 OD2 ASP A 29 12.026 2.566 8.806 1.00 23.34 O ATOM 0 H ASP A 29 8.867 2.681 8.943 1.00 15.42 H new ATOM 0 HA ASP A 29 9.225 1.028 6.686 1.00 62.43 H new ATOM 0 HB2 ASP A 29 10.300 0.948 9.529 1.00 21.43 H new ATOM 0 HB3 ASP A 29 10.835 -0.160 8.282 1.00 21.43 H new ATOM 384 N ALA A 30 7.245 -0.125 8.932 1.00 3.32 N ATOM 385 CA ALA A 30 6.366 -1.230 9.295 1.00 63.34 C ATOM 386 C ALA A 30 5.607 -1.750 8.079 1.00 64.13 C ATOM 387 O ALA A 30 5.303 -2.939 7.987 1.00 12.24 O ATOM 388 CB ALA A 30 5.393 -0.795 10.381 1.00 53.44 C ATOM 0 H ALA A 30 7.037 0.753 9.408 1.00 3.32 H new ATOM 0 HA ALA A 30 6.983 -2.042 9.679 1.00 63.34 H new ATOM 0 HB1 ALA A 30 4.743 -1.630 10.642 1.00 53.44 H new ATOM 0 HB2 ALA A 30 5.950 -0.479 11.263 1.00 53.44 H new ATOM 0 HB3 ALA A 30 4.788 0.036 10.017 1.00 53.44 H new ATOM 394 N TYR A 31 5.305 -0.852 7.148 1.00 14.40 N ATOM 395 CA TYR A 31 4.578 -1.220 5.939 1.00 60.42 C ATOM 396 C TYR A 31 5.416 -0.942 4.695 1.00 32.23 C ATOM 397 O TYR A 31 5.138 -1.465 3.615 1.00 70.42 O ATOM 398 CB TYR A 31 3.257 -0.454 5.859 1.00 52.32 C ATOM 399 CG TYR A 31 2.310 -0.758 6.998 1.00 25.40 C ATOM 400 CD1 TYR A 31 2.502 -0.198 8.256 1.00 32.31 C ATOM 401 CD2 TYR A 31 1.224 -1.604 6.817 1.00 15.45 C ATOM 402 CE1 TYR A 31 1.641 -0.475 9.299 1.00 41.13 C ATOM 403 CE2 TYR A 31 0.356 -1.886 7.855 1.00 41.00 C ATOM 404 CZ TYR A 31 0.570 -1.319 9.094 1.00 53.35 C ATOM 405 OH TYR A 31 -0.292 -1.596 10.131 1.00 63.33 O ATOM 0 H TYR A 31 5.552 0.136 7.207 1.00 14.40 H new ATOM 0 HA TYR A 31 4.368 -2.289 5.983 1.00 60.42 H new ATOM 0 HB2 TYR A 31 3.467 0.616 5.848 1.00 52.32 H new ATOM 0 HB3 TYR A 31 2.765 -0.692 4.916 1.00 52.32 H new ATOM 0 HD1 TYR A 31 3.339 0.465 8.420 1.00 32.31 H new ATOM 0 HD2 TYR A 31 1.055 -2.050 5.848 1.00 15.45 H new ATOM 0 HE1 TYR A 31 1.805 -0.033 10.271 1.00 41.13 H new ATOM 0 HE2 TYR A 31 -0.484 -2.546 7.697 1.00 41.00 H new ATOM 0 HH TYR A 31 -0.993 -2.206 9.820 1.00 63.33 H new ATOM 415 N CYS A 32 6.443 -0.114 4.854 1.00 21.24 N ATOM 416 CA CYS A 32 7.323 0.235 3.745 1.00 4.02 C ATOM 417 C CYS A 32 8.490 -0.745 3.647 1.00 51.41 C ATOM 418 O CYS A 32 9.075 -0.926 2.580 1.00 51.44 O ATOM 419 CB CYS A 32 7.853 1.660 3.916 1.00 11.10 C ATOM 420 SG CYS A 32 6.683 2.955 3.395 1.00 1.54 S ATOM 0 H CYS A 32 6.686 0.328 5.740 1.00 21.24 H new ATOM 0 HA CYS A 32 6.744 0.178 2.823 1.00 4.02 H new ATOM 0 HB2 CYS A 32 8.110 1.817 4.963 1.00 11.10 H new ATOM 0 HB3 CYS A 32 8.774 1.765 3.342 1.00 11.10 H new ATOM 425 N GLY A 33 8.824 -1.374 4.771 1.00 55.54 N ATOM 426 CA GLY A 33 9.917 -2.327 4.791 1.00 62.53 C ATOM 427 C GLY A 33 9.704 -3.474 3.824 1.00 31.13 C ATOM 428 O GLY A 33 8.590 -3.699 3.352 1.00 32.25 O ATOM 0 H GLY A 33 8.356 -1.240 5.667 1.00 55.54 H new ATOM 0 HA2 GLY A 33 10.846 -1.814 4.543 1.00 62.53 H new ATOM 0 HA3 GLY A 33 10.031 -2.723 5.800 1.00 62.53 H new ATOM 432 N ALA A 34 10.776 -4.203 3.527 1.00 75.53 N ATOM 433 CA ALA A 34 10.701 -5.333 2.610 1.00 41.22 C ATOM 434 C ALA A 34 10.140 -6.568 3.306 1.00 22.15 C ATOM 435 O ALA A 34 10.783 -7.143 4.184 1.00 32.21 O ATOM 436 CB ALA A 34 12.075 -5.631 2.027 1.00 11.10 C ATOM 0 H ALA A 34 11.706 -4.030 3.909 1.00 75.53 H new ATOM 0 HA ALA A 34 10.024 -5.067 1.798 1.00 41.22 H new ATOM 0 HB1 ALA A 34 12.005 -6.477 1.344 1.00 11.10 H new ATOM 0 HB2 ALA A 34 12.438 -4.757 1.486 1.00 11.10 H new ATOM 0 HB3 ALA A 34 12.768 -5.872 2.833 1.00 11.10 H new ATOM 442 N GLY A 35 8.937 -6.971 2.909 1.00 22.43 N ATOM 443 CA GLY A 35 8.310 -8.136 3.507 1.00 11.11 C ATOM 444 C GLY A 35 6.800 -8.111 3.378 1.00 3.34 C ATOM 445 O GLY A 35 6.150 -9.155 3.421 1.00 52.33 O ATOM 0 H GLY A 35 8.385 -6.512 2.184 1.00 22.43 H new ATOM 0 HA2 GLY A 35 8.697 -9.037 3.032 1.00 11.11 H new ATOM 0 HA3 GLY A 35 8.581 -8.190 4.561 1.00 11.11 H new ATOM 449 N SER A 36 6.240 -6.916 3.223 1.00 44.02 N ATOM 450 CA SER A 36 4.797 -6.758 3.094 1.00 50.35 C ATOM 451 C SER A 36 4.457 -5.701 2.048 1.00 75.51 C ATOM 452 O SER A 36 3.311 -5.263 1.940 1.00 73.13 O ATOM 453 CB SER A 36 4.182 -6.374 4.441 1.00 43.12 C ATOM 454 OG SER A 36 2.769 -6.310 4.357 1.00 12.33 O ATOM 0 H SER A 36 6.765 -6.042 3.184 1.00 44.02 H new ATOM 0 HA SER A 36 4.380 -7.712 2.771 1.00 50.35 H new ATOM 0 HB2 SER A 36 4.472 -7.103 5.198 1.00 43.12 H new ATOM 0 HB3 SER A 36 4.574 -5.409 4.762 1.00 43.12 H new ATOM 0 HG SER A 36 2.509 -5.941 3.487 1.00 12.33 H new ATOM 460 N CYS A 37 5.460 -5.296 1.277 1.00 32.42 N ATOM 461 CA CYS A 37 5.271 -4.291 0.239 1.00 75.02 C ATOM 462 C CYS A 37 4.892 -4.944 -1.088 1.00 62.24 C ATOM 463 O CYS A 37 5.489 -5.941 -1.492 1.00 51.40 O ATOM 464 CB CYS A 37 6.544 -3.460 0.065 1.00 11.31 C ATOM 465 SG CYS A 37 6.299 -1.909 -0.858 1.00 42.13 S ATOM 0 H CYS A 37 6.414 -5.649 1.352 1.00 32.42 H new ATOM 0 HA CYS A 37 4.457 -3.635 0.548 1.00 75.02 H new ATOM 0 HB2 CYS A 37 6.949 -3.224 1.049 1.00 11.31 H new ATOM 0 HB3 CYS A 37 7.291 -4.063 -0.451 1.00 11.31 H new ATOM 470 N GLN A 38 3.897 -4.372 -1.759 1.00 13.11 N ATOM 471 CA GLN A 38 3.438 -4.900 -3.039 1.00 61.44 C ATOM 472 C GLN A 38 3.374 -3.795 -4.090 1.00 12.45 C ATOM 473 O GLN A 38 3.916 -3.937 -5.186 1.00 63.53 O ATOM 474 CB GLN A 38 2.064 -5.551 -2.883 1.00 12.21 C ATOM 475 CG GLN A 38 1.386 -5.867 -4.206 1.00 33.50 C ATOM 476 CD GLN A 38 0.017 -6.493 -4.027 1.00 42.03 C ATOM 477 OE1 GLN A 38 -0.173 -7.683 -4.276 1.00 32.13 O ATOM 478 NE2 GLN A 38 -0.949 -5.691 -3.592 1.00 64.44 N ATOM 0 H GLN A 38 3.394 -3.545 -1.438 1.00 13.11 H new ATOM 0 HA GLN A 38 4.153 -5.653 -3.371 1.00 61.44 H new ATOM 0 HB2 GLN A 38 2.171 -6.472 -2.310 1.00 12.21 H new ATOM 0 HB3 GLN A 38 1.421 -4.888 -2.304 1.00 12.21 H new ATOM 0 HG2 GLN A 38 1.289 -4.950 -4.788 1.00 33.50 H new ATOM 0 HG3 GLN A 38 2.018 -6.544 -4.781 1.00 33.50 H new ATOM 0 HE21 GLN A 38 -0.748 -4.710 -3.397 1.00 64.44 H new ATOM 0 HE22 GLN A 38 -1.891 -6.056 -3.453 1.00 64.44 H new ATOM 487 N SER A 39 2.707 -2.698 -3.748 1.00 34.23 N ATOM 488 CA SER A 39 2.568 -1.572 -4.664 1.00 23.55 C ATOM 489 C SER A 39 3.082 -0.285 -4.025 1.00 32.21 C ATOM 490 O SER A 39 3.151 -0.173 -2.802 1.00 45.02 O ATOM 491 CB SER A 39 1.105 -1.401 -5.078 1.00 30.00 C ATOM 492 OG SER A 39 0.863 -0.093 -5.567 1.00 71.13 O ATOM 0 H SER A 39 2.254 -2.565 -2.844 1.00 34.23 H new ATOM 0 HA SER A 39 3.167 -1.781 -5.551 1.00 23.55 H new ATOM 0 HB2 SER A 39 0.853 -2.132 -5.846 1.00 30.00 H new ATOM 0 HB3 SER A 39 0.457 -1.599 -4.225 1.00 30.00 H new ATOM 0 HG SER A 39 0.283 0.388 -4.941 1.00 71.13 H new ATOM 498 N GLN A 40 3.440 0.682 -4.862 1.00 73.45 N ATOM 499 CA GLN A 40 3.948 1.961 -4.380 1.00 53.14 C ATOM 500 C GLN A 40 5.106 1.756 -3.409 1.00 32.03 C ATOM 501 O GLN A 40 5.141 2.353 -2.334 1.00 1.00 O ATOM 502 CB GLN A 40 2.830 2.753 -3.699 1.00 61.23 C ATOM 503 CG GLN A 40 1.910 3.470 -4.675 1.00 62.02 C ATOM 504 CD GLN A 40 0.688 2.648 -5.036 1.00 45.34 C ATOM 505 OE1 GLN A 40 0.090 1.996 -4.180 1.00 44.44 O ATOM 506 NE2 GLN A 40 0.311 2.677 -6.308 1.00 54.45 N ATOM 0 H GLN A 40 3.388 0.605 -5.878 1.00 73.45 H new ATOM 0 HA GLN A 40 4.313 2.525 -5.238 1.00 53.14 H new ATOM 0 HB2 GLN A 40 2.237 2.074 -3.086 1.00 61.23 H new ATOM 0 HB3 GLN A 40 3.274 3.486 -3.026 1.00 61.23 H new ATOM 0 HG2 GLN A 40 1.591 4.417 -4.239 1.00 62.02 H new ATOM 0 HG3 GLN A 40 2.464 3.708 -5.583 1.00 62.02 H new ATOM 0 HE21 GLN A 40 0.837 3.232 -6.983 1.00 54.45 H new ATOM 0 HE22 GLN A 40 -0.505 2.145 -6.610 1.00 54.45 H new ATOM 515 N CYS A 41 6.051 0.906 -3.796 1.00 12.13 N ATOM 516 CA CYS A 41 7.211 0.620 -2.960 1.00 74.01 C ATOM 517 C CYS A 41 8.270 1.708 -3.109 1.00 64.22 C ATOM 518 O CYS A 41 9.368 1.457 -3.604 1.00 21.43 O ATOM 519 CB CYS A 41 7.807 -0.741 -3.327 1.00 43.21 C ATOM 520 SG CYS A 41 6.822 -2.162 -2.757 1.00 53.32 S ATOM 0 H CYS A 41 6.036 0.403 -4.683 1.00 12.13 H new ATOM 0 HA CYS A 41 6.882 0.597 -1.921 1.00 74.01 H new ATOM 0 HB2 CYS A 41 7.915 -0.798 -4.410 1.00 43.21 H new ATOM 0 HB3 CYS A 41 8.809 -0.813 -2.903 1.00 43.21 H new ATOM 525 N ARG A 42 7.932 2.919 -2.676 1.00 24.22 N ATOM 526 CA ARG A 42 8.852 4.046 -2.762 1.00 24.32 C ATOM 527 C ARG A 42 8.375 5.206 -1.892 1.00 32.24 C ATOM 528 O ARG A 42 8.695 6.364 -2.155 1.00 12.15 O ATOM 529 CB ARG A 42 8.995 4.506 -4.213 1.00 43.13 C ATOM 530 CG ARG A 42 10.229 5.358 -4.464 1.00 33.35 C ATOM 531 CD ARG A 42 10.593 5.389 -5.940 1.00 71.52 C ATOM 532 NE ARG A 42 11.549 6.451 -6.245 1.00 14.23 N ATOM 533 CZ ARG A 42 12.193 6.548 -7.402 1.00 62.54 C ATOM 534 NH1 ARG A 42 11.985 5.654 -8.359 1.00 30.15 N ATOM 535 NH2 ARG A 42 13.048 7.543 -7.605 1.00 32.10 N ATOM 0 H ARG A 42 7.027 3.144 -2.262 1.00 24.22 H new ATOM 0 HA ARG A 42 9.825 3.717 -2.396 1.00 24.32 H new ATOM 0 HB2 ARG A 42 9.031 3.630 -4.861 1.00 43.13 H new ATOM 0 HB3 ARG A 42 8.108 5.074 -4.494 1.00 43.13 H new ATOM 0 HG2 ARG A 42 10.049 6.373 -4.111 1.00 33.35 H new ATOM 0 HG3 ARG A 42 11.067 4.964 -3.889 1.00 33.35 H new ATOM 0 HD2 ARG A 42 11.015 4.427 -6.230 1.00 71.52 H new ATOM 0 HD3 ARG A 42 9.690 5.532 -6.533 1.00 71.52 H new ATOM 0 HE ARG A 42 11.731 7.156 -5.531 1.00 14.23 H new ATOM 0 HH11 ARG A 42 11.328 4.888 -8.208 1.00 30.15 H new ATOM 0 HH12 ARG A 42 12.482 5.732 -9.246 1.00 30.15 H new ATOM 0 HH21 ARG A 42 13.210 8.233 -6.872 1.00 32.10 H new ATOM 0 HH22 ARG A 42 13.543 7.617 -8.494 1.00 32.10 H new ATOM 549 N GLY A 43 7.605 4.884 -0.856 1.00 63.42 N ATOM 550 CA GLY A 43 7.096 5.910 0.035 1.00 13.05 C ATOM 551 C GLY A 43 8.184 6.533 0.886 1.00 34.43 C ATOM 552 O GLY A 43 9.355 6.167 0.775 1.00 13.23 O ATOM 0 H GLY A 43 7.325 3.932 -0.619 1.00 63.42 H new ATOM 0 HA2 GLY A 43 6.609 6.688 -0.553 1.00 13.05 H new ATOM 0 HA3 GLY A 43 6.335 5.478 0.684 1.00 13.05 H new ATOM 556 N CYS A 44 7.800 7.479 1.735 1.00 2.14 N ATOM 557 CA CYS A 44 8.752 8.157 2.607 1.00 0.21 C ATOM 558 C CYS A 44 8.777 7.513 3.990 1.00 42.01 C ATOM 559 O CYS A 44 9.674 6.731 4.306 1.00 71.51 O ATOM 560 CB CYS A 44 8.397 9.640 2.729 1.00 63.24 C ATOM 561 SG CYS A 44 8.023 10.448 1.139 1.00 11.24 S ATOM 0 H CYS A 44 6.835 7.794 1.838 1.00 2.14 H new ATOM 0 HA CYS A 44 9.743 8.063 2.164 1.00 0.21 H new ATOM 0 HB2 CYS A 44 7.535 9.743 3.388 1.00 63.24 H new ATOM 0 HB3 CYS A 44 9.227 10.163 3.204 1.00 63.24 H new