USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 9 SER OG : rot -50:sc= -2.95! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.22 K(o=-0.22,f=-4.6!) USER MOD Single : A 17 LYS NZ :NH3+ -140:sc= -0.284 (180deg=-1.86!) USER MOD Single : A 21 ASN : amide:sc= -0.501 K(o=-0.5,f=-1.1) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.104 -4.694 -3.934 1.00 15.03 N ATOM 40 CA CYS A 4 10.183 -5.565 -3.484 1.00 24.40 C ATOM 41 C CYS A 4 11.001 -6.073 -4.667 1.00 61.04 C ATOM 42 O CYS A 4 10.476 -6.258 -5.766 1.00 31.30 O ATOM 43 CB CYS A 4 9.616 -6.747 -2.696 1.00 23.53 C ATOM 44 SG CYS A 4 8.275 -7.636 -3.550 1.00 51.24 S ATOM 0 HA CYS A 4 10.839 -4.985 -2.835 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.423 -7.448 -2.482 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.245 -6.386 -1.737 1.00 23.53 H new ATOM 49 N LEU A 5 12.289 -6.299 -4.435 1.00 5.44 N ATOM 50 CA LEU A 5 13.182 -6.787 -5.481 1.00 45.40 C ATOM 51 C LEU A 5 12.858 -8.233 -5.841 1.00 74.35 C ATOM 52 O LEU A 5 12.239 -8.955 -5.060 1.00 34.53 O ATOM 53 CB LEU A 5 14.639 -6.676 -5.029 1.00 64.42 C ATOM 54 CG LEU A 5 15.209 -5.259 -4.944 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.584 -5.276 -4.295 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.277 -4.627 -6.326 1.00 34.22 C ATOM 0 H LEU A 5 12.739 -6.152 -3.532 1.00 5.44 H new ATOM 0 HA LEU A 5 13.036 -6.169 -6.367 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.731 -7.143 -4.048 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.257 -7.254 -5.716 1.00 64.42 H new ATOM 0 HG LEU A 5 14.544 -4.657 -4.324 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.974 -4.260 -4.243 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.506 -5.687 -3.288 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.259 -5.894 -4.888 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.685 -3.619 -6.246 1.00 34.22 H new ATOM 0 HD22 LEU A 5 15.919 -5.228 -6.970 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.276 -4.580 -6.754 1.00 34.22 H new ATOM 68 N GLY A 6 13.284 -8.652 -7.030 1.00 43.11 N ATOM 69 CA GLY A 6 13.033 -10.010 -7.472 1.00 71.22 C ATOM 70 C GLY A 6 14.214 -10.928 -7.229 1.00 54.34 C ATOM 71 O GLY A 6 14.918 -10.792 -6.227 1.00 31.32 O ATOM 0 H GLY A 6 13.799 -8.074 -7.694 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.159 -10.402 -6.952 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.795 -10.004 -8.536 1.00 71.22 H new ATOM 75 N ALA A 7 14.433 -11.865 -8.146 1.00 64.43 N ATOM 76 CA ALA A 7 15.539 -12.808 -8.026 1.00 33.11 C ATOM 77 C ALA A 7 16.784 -12.286 -8.734 1.00 0.15 C ATOM 78 O ALA A 7 16.696 -11.684 -9.804 1.00 31.34 O ATOM 79 CB ALA A 7 15.138 -14.164 -8.587 1.00 5.04 C ATOM 0 H ALA A 7 13.859 -11.991 -8.980 1.00 64.43 H new ATOM 0 HA ALA A 7 15.776 -12.921 -6.968 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.973 -14.859 -8.491 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.281 -14.548 -8.033 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.873 -14.059 -9.639 1.00 5.04 H new ATOM 85 N PHE A 8 17.945 -12.522 -8.130 1.00 61.13 N ATOM 86 CA PHE A 8 19.208 -12.074 -8.704 1.00 53.23 C ATOM 87 C PHE A 8 19.254 -10.552 -8.798 1.00 53.41 C ATOM 88 O PHE A 8 19.970 -9.992 -9.628 1.00 72.43 O ATOM 89 CB PHE A 8 19.410 -12.689 -10.090 1.00 12.21 C ATOM 90 CG PHE A 8 19.152 -14.167 -10.134 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.353 -14.715 -11.124 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.707 -15.010 -9.184 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.113 -16.077 -11.167 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.470 -16.371 -9.222 1.00 52.11 C ATOM 95 CZ PHE A 8 18.672 -16.905 -10.214 1.00 0.23 C ATOM 0 H PHE A 8 18.037 -13.020 -7.245 1.00 61.13 H new ATOM 0 HA PHE A 8 20.013 -12.404 -8.048 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.748 -12.192 -10.799 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.431 -12.497 -10.418 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.912 -14.072 -11.871 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.332 -14.599 -8.405 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.489 -16.492 -11.945 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.909 -17.017 -8.476 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.485 -17.968 -10.244 1.00 0.23 H new ATOM 105 N SER A 9 18.484 -9.888 -7.942 1.00 22.20 N ATOM 106 CA SER A 9 18.432 -8.431 -7.930 1.00 51.31 C ATOM 107 C SER A 9 19.496 -7.857 -7.000 1.00 74.03 C ATOM 108 O SER A 9 19.889 -8.493 -6.022 1.00 32.23 O ATOM 109 CB SER A 9 17.046 -7.952 -7.496 1.00 64.22 C ATOM 110 OG SER A 9 16.770 -6.659 -8.006 1.00 3.42 O ATOM 0 H SER A 9 17.887 -10.337 -7.247 1.00 22.20 H new ATOM 0 HA SER A 9 18.630 -8.077 -8.942 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.289 -8.654 -7.847 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.987 -7.937 -6.408 1.00 64.22 H new ATOM 0 HG SER A 9 17.520 -6.061 -7.804 1.00 3.42 H new ATOM 116 N ARG A 10 19.958 -6.650 -7.312 1.00 21.50 N ATOM 117 CA ARG A 10 20.976 -5.989 -6.505 1.00 1.45 C ATOM 118 C ARG A 10 20.490 -5.790 -5.073 1.00 4.24 C ATOM 119 O ARG A 10 19.433 -5.203 -4.841 1.00 51.14 O ATOM 120 CB ARG A 10 21.349 -4.640 -7.122 1.00 63.24 C ATOM 121 CG ARG A 10 22.781 -4.214 -6.836 1.00 34.44 C ATOM 122 CD ARG A 10 23.350 -3.379 -7.971 1.00 13.15 C ATOM 123 NE ARG A 10 23.155 -1.949 -7.751 1.00 71.02 N ATOM 124 CZ ARG A 10 23.795 -1.006 -8.432 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.668 -1.340 -9.373 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 23.563 0.275 -8.173 1.00 4.11 N ATOM 0 H ARG A 10 19.643 -6.110 -8.118 1.00 21.50 H new ATOM 0 HA ARG A 10 21.859 -6.627 -6.484 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.203 -4.691 -8.201 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.669 -3.877 -6.744 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.813 -3.641 -5.909 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.402 -5.097 -6.686 1.00 34.44 H new ATOM 0 HD2 ARG A 10 24.415 -3.588 -8.076 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.875 -3.669 -8.908 1.00 13.15 H new ATOM 0 HE ARG A 10 22.490 -1.658 -7.034 1.00 71.02 H new ATOM 0 HH11 ARG A 10 24.849 -2.323 -9.575 1.00 64.32 H new ATOM 0 HH12 ARG A 10 25.158 -0.614 -9.895 1.00 64.32 H new ATOM 0 HH21 ARG A 10 22.892 0.536 -7.450 1.00 4.11 H new ATOM 0 HH22 ARG A 10 24.055 0.999 -8.697 1.00 4.11 H new ATOM 140 N CYS A 11 21.269 -6.282 -4.115 1.00 2.53 N ATOM 141 CA CYS A 11 20.919 -6.158 -2.706 1.00 12.20 C ATOM 142 C CYS A 11 22.122 -6.465 -1.817 1.00 32.42 C ATOM 143 O CYS A 11 23.077 -7.110 -2.249 1.00 2.01 O ATOM 144 CB CYS A 11 19.763 -7.101 -2.361 1.00 35.01 C ATOM 145 SG CYS A 11 20.234 -8.860 -2.298 1.00 42.22 S ATOM 0 H CYS A 11 22.147 -6.770 -4.290 1.00 2.53 H new ATOM 0 HA CYS A 11 20.608 -5.129 -2.524 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.348 -6.812 -1.395 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.971 -6.974 -3.099 1.00 35.01 H new ATOM 150 N SER A 12 22.066 -5.997 -0.574 1.00 44.13 N ATOM 151 CA SER A 12 23.152 -6.218 0.374 1.00 23.44 C ATOM 152 C SER A 12 22.715 -7.159 1.492 1.00 50.32 C ATOM 153 O SER A 12 21.526 -7.351 1.746 1.00 64.41 O ATOM 154 CB SER A 12 23.618 -4.886 0.967 1.00 4.52 C ATOM 155 OG SER A 12 24.661 -4.320 0.193 1.00 71.50 O ATOM 0 H SER A 12 21.281 -5.463 -0.200 1.00 44.13 H new ATOM 0 HA SER A 12 23.981 -6.680 -0.163 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.779 -4.192 1.015 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.962 -5.040 1.990 1.00 4.52 H new ATOM 0 HG SER A 12 24.940 -3.469 0.592 1.00 71.50 H new ATOM 161 N PRO A 13 23.699 -7.762 2.175 1.00 32.44 N ATOM 162 CA PRO A 13 23.441 -8.695 3.278 1.00 4.52 C ATOM 163 C PRO A 13 22.881 -7.994 4.510 1.00 24.03 C ATOM 164 O PRO A 13 22.091 -8.569 5.259 1.00 34.20 O ATOM 165 CB PRO A 13 24.824 -9.279 3.577 1.00 1.50 C ATOM 166 CG PRO A 13 25.784 -8.240 3.113 1.00 21.34 C ATOM 167 CD PRO A 13 25.139 -7.580 1.926 1.00 13.32 C ATOM 0 HA PRO A 13 22.694 -9.444 3.014 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.946 -9.483 4.641 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.977 -10.222 3.052 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.985 -7.515 3.901 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.740 -8.686 2.839 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.405 -6.525 1.859 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.447 -8.046 0.990 1.00 13.32 H new ATOM 175 N LYS A 14 23.294 -6.748 4.716 1.00 41.42 N ATOM 176 CA LYS A 14 22.833 -5.966 5.858 1.00 5.21 C ATOM 177 C LYS A 14 21.547 -5.217 5.520 1.00 64.44 C ATOM 178 O LYS A 14 20.658 -5.083 6.358 1.00 61.31 O ATOM 179 CB LYS A 14 23.914 -4.975 6.295 1.00 12.11 C ATOM 180 CG LYS A 14 24.355 -4.031 5.190 1.00 71.10 C ATOM 181 CD LYS A 14 25.869 -3.914 5.128 1.00 64.24 C ATOM 182 CE LYS A 14 26.307 -2.479 4.874 1.00 1.43 C ATOM 183 NZ LYS A 14 26.809 -1.825 6.114 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.948 -6.257 4.106 1.00 41.42 H new ATOM 0 HA LYS A 14 22.628 -6.654 6.678 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.540 -4.389 7.135 1.00 12.11 H new ATOM 0 HB3 LYS A 14 24.780 -5.530 6.655 1.00 12.11 H new ATOM 0 HG2 LYS A 14 23.977 -4.389 4.232 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.919 -3.046 5.356 1.00 71.10 H new ATOM 0 HD2 LYS A 14 26.301 -4.267 6.064 1.00 64.24 H new ATOM 0 HD3 LYS A 14 26.253 -4.558 4.337 1.00 64.24 H new ATOM 0 HE2 LYS A 14 27.089 -2.467 4.115 1.00 1.43 H new ATOM 0 HE3 LYS A 14 25.468 -1.908 4.476 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 27.098 -0.849 5.899 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 26.055 -1.814 6.830 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.626 -2.355 6.480 1.00 63.32 H new ATOM 197 N ASN A 15 21.458 -4.732 4.285 1.00 2.35 N ATOM 198 CA ASN A 15 20.280 -3.997 3.837 1.00 32.43 C ATOM 199 C ASN A 15 19.483 -4.813 2.824 1.00 2.33 C ATOM 200 O ASN A 15 18.945 -4.268 1.859 1.00 70.43 O ATOM 201 CB ASN A 15 20.694 -2.659 3.220 1.00 44.44 C ATOM 202 CG ASN A 15 21.212 -1.680 4.256 1.00 61.40 C ATOM 203 OD1 ASN A 15 21.675 -2.078 5.325 1.00 20.01 O ATOM 204 ND2 ASN A 15 21.137 -0.392 3.942 1.00 61.41 N ATOM 0 H ASN A 15 22.186 -4.834 3.578 1.00 2.35 H new ATOM 0 HA ASN A 15 19.646 -3.809 4.704 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.465 -2.831 2.469 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.840 -2.220 2.704 1.00 44.44 H new ATOM 0 HD21 ASN A 15 21.471 0.313 4.599 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.745 -0.108 3.044 1.00 61.41 H new ATOM 211 N ASP A 16 19.411 -6.120 3.050 1.00 23.54 N ATOM 212 CA ASP A 16 18.679 -7.011 2.158 1.00 0.22 C ATOM 213 C ASP A 16 17.216 -6.587 2.048 1.00 55.13 C ATOM 214 O ASP A 16 16.466 -6.650 3.022 1.00 12.30 O ATOM 215 CB ASP A 16 18.768 -8.453 2.658 1.00 1.04 C ATOM 216 CG ASP A 16 17.638 -9.318 2.134 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.130 -10.160 2.903 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.263 -9.153 0.955 1.00 74.24 O1- ATOM 0 H ASP A 16 19.851 -6.586 3.844 1.00 23.54 H new ATOM 0 HA ASP A 16 19.133 -6.949 1.169 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.722 -8.882 2.352 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.751 -8.458 3.748 1.00 1.04 H new ATOM 223 N LYS A 17 16.820 -6.156 0.856 1.00 65.31 N ATOM 224 CA LYS A 17 15.448 -5.723 0.616 1.00 64.42 C ATOM 225 C LYS A 17 14.858 -6.429 -0.600 1.00 34.21 C ATOM 226 O LYS A 17 14.626 -5.809 -1.638 1.00 64.44 O ATOM 227 CB LYS A 17 15.399 -4.207 0.413 1.00 0.12 C ATOM 228 CG LYS A 17 15.596 -3.414 1.693 1.00 64.12 C ATOM 229 CD LYS A 17 15.509 -1.918 1.443 1.00 20.23 C ATOM 230 CE LYS A 17 14.067 -1.436 1.440 1.00 73.15 C ATOM 231 NZ LYS A 17 13.427 -1.605 0.106 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.429 -6.097 0.040 1.00 65.31 H new ATOM 0 HA LYS A 17 14.852 -5.986 1.490 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.168 -3.920 -0.304 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.438 -3.939 -0.026 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.841 -3.706 2.423 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.567 -3.655 2.125 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.070 -1.386 2.212 1.00 20.23 H new ATOM 0 HD3 LYS A 17 15.975 -1.680 0.487 1.00 20.23 H new ATOM 0 HE2 LYS A 17 13.498 -1.988 2.188 1.00 73.15 H new ATOM 0 HE3 LYS A 17 14.035 -0.385 1.727 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 12.833 -0.777 -0.102 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 14.163 -1.695 -0.623 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 12.837 -2.462 0.110 1.00 54.54 H new ATOM 245 N CYS A 18 14.618 -7.729 -0.465 1.00 52.13 N ATOM 246 CA CYS A 18 14.054 -8.520 -1.552 1.00 72.21 C ATOM 247 C CYS A 18 12.725 -9.144 -1.138 1.00 34.33 C ATOM 248 O CYS A 18 12.443 -9.300 0.051 1.00 62.51 O ATOM 249 CB CYS A 18 15.035 -9.614 -1.976 1.00 73.01 C ATOM 250 SG CYS A 18 16.647 -8.989 -2.549 1.00 71.41 S ATOM 0 H CYS A 18 14.806 -8.257 0.387 1.00 52.13 H new ATOM 0 HA CYS A 18 13.875 -7.855 -2.397 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.197 -10.287 -1.134 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.582 -10.204 -2.773 1.00 73.01 H new ATOM 255 N CYS A 19 11.912 -9.501 -2.126 1.00 63.21 N ATOM 256 CA CYS A 19 10.612 -10.109 -1.867 1.00 44.14 C ATOM 257 C CYS A 19 10.733 -11.236 -0.845 1.00 14.12 C ATOM 258 O CYS A 19 11.822 -11.738 -0.564 1.00 31.31 O ATOM 259 CB CYS A 19 10.008 -10.646 -3.166 1.00 3.51 C ATOM 260 SG CYS A 19 8.815 -9.517 -3.953 1.00 44.04 S ATOM 0 H CYS A 19 12.131 -9.380 -3.115 1.00 63.21 H new ATOM 0 HA CYS A 19 9.954 -9.341 -1.459 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.814 -10.854 -3.870 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.512 -11.594 -2.959 1.00 3.51 H new ATOM 265 N PRO A 20 9.589 -11.645 -0.276 1.00 65.15 N ATOM 266 CA PRO A 20 9.540 -12.717 0.722 1.00 40.34 C ATOM 267 C PRO A 20 9.844 -14.085 0.119 1.00 73.01 C ATOM 268 O PRO A 20 9.793 -14.262 -1.097 1.00 33.22 O ATOM 269 CB PRO A 20 8.096 -12.664 1.229 1.00 54.43 C ATOM 270 CG PRO A 20 7.323 -12.062 0.106 1.00 61.04 C ATOM 271 CD PRO A 20 8.255 -11.091 -0.565 1.00 23.22 C ATOM 0 HA PRO A 20 10.286 -12.580 1.505 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.726 -13.659 1.476 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.016 -12.061 2.133 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.989 -12.829 -0.593 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.431 -11.556 0.474 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.069 -11.030 -1.637 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.143 -10.084 -0.164 1.00 23.22 H new ATOM 279 N ASN A 21 10.157 -15.048 0.978 1.00 13.42 N ATOM 280 CA ASN A 21 10.469 -16.400 0.530 1.00 73.53 C ATOM 281 C ASN A 21 11.771 -16.424 -0.265 1.00 64.44 C ATOM 282 O ASN A 21 12.031 -17.360 -1.021 1.00 42.22 O ATOM 283 CB ASN A 21 9.326 -16.952 -0.326 1.00 30.11 C ATOM 284 CG ASN A 21 7.963 -16.535 0.191 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.762 -16.391 1.397 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.019 -16.338 -0.721 1.00 51.34 N ATOM 0 H ASN A 21 10.201 -14.918 1.989 1.00 13.42 H new ATOM 0 HA ASN A 21 10.591 -17.029 1.412 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.444 -16.605 -1.352 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.386 -18.040 -0.349 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.082 -16.056 -0.433 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.230 -16.469 -1.710 1.00 51.34 H new ATOM 293 N TYR A 22 12.584 -15.389 -0.086 1.00 12.41 N ATOM 294 CA TYR A 22 13.859 -15.289 -0.788 1.00 11.44 C ATOM 295 C TYR A 22 15.017 -15.183 0.200 1.00 73.44 C ATOM 296 O TYR A 22 14.824 -15.266 1.413 1.00 50.23 O ATOM 297 CB TYR A 22 13.857 -14.079 -1.723 1.00 14.02 C ATOM 298 CG TYR A 22 13.057 -14.291 -2.987 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.791 -13.737 -3.133 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.566 -15.046 -4.036 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.056 -13.928 -4.287 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.838 -15.243 -5.194 1.00 52.44 C ATOM 303 CZ TYR A 22 11.584 -14.681 -5.314 1.00 22.05 C ATOM 304 OH TYR A 22 10.855 -14.876 -6.466 1.00 65.51 O ATOM 0 H TYR A 22 12.384 -14.608 0.538 1.00 12.41 H new ATOM 0 HA TYR A 22 13.992 -16.195 -1.379 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.455 -13.218 -1.189 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.885 -13.836 -1.991 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.374 -13.147 -2.330 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.548 -15.487 -3.945 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.074 -13.490 -4.384 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.248 -15.833 -6.000 1.00 52.44 H new ATOM 0 HH TYR A 22 11.371 -15.428 -7.090 1.00 65.51 H new ATOM 314 N LYS A 23 16.222 -14.996 -0.329 1.00 21.22 N ATOM 315 CA LYS A 23 17.413 -14.875 0.503 1.00 43.42 C ATOM 316 C LYS A 23 18.464 -14.004 -0.176 1.00 72.43 C ATOM 317 O LYS A 23 18.629 -14.048 -1.396 1.00 20.52 O ATOM 318 CB LYS A 23 17.996 -16.259 0.799 1.00 11.31 C ATOM 319 CG LYS A 23 19.090 -16.246 1.852 1.00 33.23 C ATOM 320 CD LYS A 23 18.512 -16.301 3.256 1.00 41.41 C ATOM 321 CE LYS A 23 18.297 -14.907 3.826 1.00 31.43 C ATOM 322 NZ LYS A 23 18.408 -14.892 5.311 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.399 -14.925 -1.331 1.00 21.22 H new ATOM 0 HA LYS A 23 17.124 -14.401 1.441 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.194 -16.919 1.129 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.396 -16.680 -0.123 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.755 -17.096 1.698 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.693 -15.345 1.741 1.00 33.23 H new ATOM 0 HD2 LYS A 23 17.564 -16.839 3.239 1.00 41.41 H new ATOM 0 HD3 LYS A 23 19.185 -16.861 3.906 1.00 41.41 H new ATOM 0 HE2 LYS A 23 19.031 -14.223 3.400 1.00 31.43 H new ATOM 0 HE3 LYS A 23 17.313 -14.542 3.532 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 18.255 -13.925 5.661 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 17.691 -15.525 5.719 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 19.356 -15.216 5.592 1.00 23.23 H new ATOM 336 N CYS A 24 19.175 -13.213 0.621 1.00 63.23 N ATOM 337 CA CYS A 24 20.212 -12.331 0.099 1.00 2.45 C ATOM 338 C CYS A 24 21.593 -12.780 0.566 1.00 24.42 C ATOM 339 O CYS A 24 21.995 -12.512 1.697 1.00 51.04 O ATOM 340 CB CYS A 24 19.955 -10.890 0.541 1.00 55.41 C ATOM 341 SG CYS A 24 20.842 -9.641 -0.445 1.00 21.31 S ATOM 0 H CYS A 24 19.051 -13.165 1.632 1.00 63.23 H new ATOM 0 HA CYS A 24 20.182 -12.380 -0.989 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.885 -10.689 0.485 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.244 -10.785 1.587 1.00 55.41 H new ATOM 346 N SER A 25 22.317 -13.465 -0.316 1.00 31.33 N ATOM 347 CA SER A 25 23.651 -13.954 0.007 1.00 72.03 C ATOM 348 C SER A 25 24.705 -12.889 -0.285 1.00 5.10 C ATOM 349 O SER A 25 24.693 -12.262 -1.344 1.00 73.33 O ATOM 350 CB SER A 25 23.959 -15.223 -0.791 1.00 0.41 C ATOM 351 OG SER A 25 24.119 -16.339 0.068 1.00 20.10 O ATOM 0 H SER A 25 22.001 -13.693 -1.259 1.00 31.33 H new ATOM 0 HA SER A 25 23.678 -14.186 1.072 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.152 -15.417 -1.498 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.867 -15.077 -1.376 1.00 0.41 H new ATOM 0 HG SER A 25 24.313 -17.138 -0.466 1.00 20.10 H new ATOM 357 N SER A 26 25.615 -12.692 0.664 1.00 23.20 N ATOM 358 CA SER A 26 26.674 -11.700 0.512 1.00 12.01 C ATOM 359 C SER A 26 27.670 -12.129 -0.560 1.00 50.22 C ATOM 360 O SER A 26 28.373 -11.301 -1.139 1.00 13.35 O ATOM 361 CB SER A 26 27.399 -11.490 1.843 1.00 21.41 C ATOM 362 OG SER A 26 28.482 -12.394 1.982 1.00 74.42 O ATOM 0 H SER A 26 25.640 -13.205 1.545 1.00 23.20 H new ATOM 0 HA SER A 26 26.216 -10.760 0.203 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.766 -10.466 1.903 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.699 -11.626 2.667 1.00 21.41 H new ATOM 0 HG SER A 26 28.930 -12.238 2.840 1.00 74.42 H new ATOM 368 N LYS A 27 27.725 -13.431 -0.820 1.00 53.10 N ATOM 369 CA LYS A 27 28.633 -13.973 -1.825 1.00 72.13 C ATOM 370 C LYS A 27 28.478 -13.240 -3.152 1.00 61.11 C ATOM 371 O LYS A 27 29.423 -12.625 -3.647 1.00 23.34 O ATOM 372 CB LYS A 27 28.374 -15.469 -2.022 1.00 21.54 C ATOM 373 CG LYS A 27 29.601 -16.246 -2.463 1.00 55.42 C ATOM 374 CD LYS A 27 29.301 -17.729 -2.606 1.00 31.24 C ATOM 375 CE LYS A 27 30.454 -18.469 -3.266 1.00 22.55 C ATOM 376 NZ LYS A 27 30.092 -19.876 -3.596 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.152 -14.131 -0.349 1.00 53.10 H new ATOM 0 HA LYS A 27 29.654 -13.831 -1.470 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.004 -15.891 -1.088 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.586 -15.598 -2.764 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.959 -15.853 -3.415 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.402 -16.104 -1.738 1.00 55.42 H new ATOM 0 HD2 LYS A 27 29.106 -18.158 -1.623 1.00 31.24 H new ATOM 0 HD3 LYS A 27 28.395 -17.863 -3.197 1.00 31.24 H new ATOM 0 HE2 LYS A 27 30.748 -17.946 -4.176 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.318 -18.462 -2.602 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 30.904 -20.347 -4.044 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 29.836 -20.382 -2.724 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 29.283 -19.882 -4.250 1.00 0.24 H new ATOM 390 N ASP A 28 27.280 -13.306 -3.723 1.00 21.34 N ATOM 391 CA ASP A 28 27.000 -12.646 -4.993 1.00 70.10 C ATOM 392 C ASP A 28 26.317 -11.301 -4.767 1.00 12.41 C ATOM 393 O ASP A 28 26.240 -10.471 -5.674 1.00 75.54 O ATOM 394 CB ASP A 28 26.122 -13.537 -5.873 1.00 63.45 C ATOM 395 CG ASP A 28 26.925 -14.307 -6.901 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.843 -15.553 -6.905 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.637 -13.665 -7.702 1.00 40.51 O1- ATOM 0 H ASP A 28 26.487 -13.810 -3.326 1.00 21.34 H new ATOM 0 HA ASP A 28 27.949 -12.471 -5.500 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.576 -14.239 -5.243 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.380 -12.922 -6.382 1.00 63.45 H new ATOM 402 N LEU A 29 25.822 -11.092 -3.552 1.00 23.51 N ATOM 403 CA LEU A 29 25.144 -9.847 -3.206 1.00 34.44 C ATOM 404 C LEU A 29 23.868 -9.676 -4.025 1.00 22.52 C ATOM 405 O LEU A 29 23.569 -8.584 -4.505 1.00 72.13 O ATOM 406 CB LEU A 29 26.075 -8.655 -3.436 1.00 24.32 C ATOM 407 CG LEU A 29 27.491 -8.793 -2.879 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.442 -7.847 -3.597 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.504 -8.527 -1.381 1.00 33.24 C ATOM 0 H LEU A 29 25.877 -11.768 -2.790 1.00 23.51 H new ATOM 0 HA LEU A 29 24.874 -9.890 -2.151 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.144 -8.475 -4.509 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.617 -7.771 -2.993 1.00 24.32 H new ATOM 0 HG LEU A 29 27.829 -9.815 -3.050 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.446 -7.959 -3.187 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.456 -8.084 -4.661 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.106 -6.819 -3.458 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.521 -8.630 -1.002 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.145 -7.516 -1.188 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.855 -9.244 -0.878 1.00 33.24 H new ATOM 421 N TRP A 30 23.119 -10.763 -4.176 1.00 11.11 N ATOM 422 CA TRP A 30 21.874 -10.733 -4.934 1.00 2.03 C ATOM 423 C TRP A 30 20.781 -11.521 -4.219 1.00 15.11 C ATOM 424 O TRP A 30 20.970 -11.979 -3.092 1.00 12.24 O ATOM 425 CB TRP A 30 22.094 -11.299 -6.338 1.00 73.34 C ATOM 426 CG TRP A 30 22.593 -12.713 -6.336 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.745 -13.527 -5.249 1.00 31.43 C ATOM 428 CD2 TRP A 30 23.007 -13.477 -7.474 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.229 -14.751 -5.644 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.397 -14.746 -7.003 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.085 -13.214 -8.843 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.858 -15.746 -7.856 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.542 -14.206 -9.689 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.924 -15.460 -9.192 1.00 3.11 C ATOM 0 H TRP A 30 23.352 -11.675 -3.784 1.00 11.11 H new ATOM 0 HA TRP A 30 21.552 -9.695 -5.015 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.156 -11.253 -6.892 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.809 -10.670 -6.868 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.518 -13.249 -4.230 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.431 -15.536 -5.025 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.793 -12.251 -9.234 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.153 -16.713 -7.476 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.606 -14.012 -10.750 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.278 -16.216 -9.878 1.00 3.11 H new ATOM 445 N CYS A 31 19.640 -11.676 -4.881 1.00 13.10 N ATOM 446 CA CYS A 31 18.517 -12.408 -4.309 1.00 53.23 C ATOM 447 C CYS A 31 18.467 -13.835 -4.848 1.00 60.33 C ATOM 448 O CYS A 31 18.764 -14.079 -6.019 1.00 73.22 O ATOM 449 CB CYS A 31 17.203 -11.689 -4.615 1.00 11.20 C ATOM 450 SG CYS A 31 17.251 -9.891 -4.318 1.00 42.54 S ATOM 0 H CYS A 31 19.469 -11.304 -5.815 1.00 13.10 H new ATOM 0 HA CYS A 31 18.656 -12.451 -3.229 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.938 -11.867 -5.657 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.412 -12.126 -4.006 1.00 11.20 H new ATOM 455 N LYS A 32 18.089 -14.774 -3.988 1.00 4.22 N ATOM 456 CA LYS A 32 17.997 -16.175 -4.376 1.00 23.14 C ATOM 457 C LYS A 32 16.748 -16.823 -3.788 1.00 33.41 C ATOM 458 O LYS A 32 16.449 -16.656 -2.605 1.00 61.31 O ATOM 459 CB LYS A 32 19.243 -16.936 -3.918 1.00 74.12 C ATOM 460 CG LYS A 32 20.533 -16.408 -4.520 1.00 1.31 C ATOM 461 CD LYS A 32 21.573 -17.507 -4.661 1.00 70.04 C ATOM 462 CE LYS A 32 22.409 -17.650 -3.398 1.00 65.31 C ATOM 463 NZ LYS A 32 23.407 -18.750 -3.514 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.841 -14.589 -3.016 1.00 4.22 H new ATOM 0 HA LYS A 32 17.930 -16.220 -5.463 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.311 -16.884 -2.831 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.133 -17.988 -4.181 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.328 -15.972 -5.498 1.00 1.31 H new ATOM 0 HG3 LYS A 32 20.929 -15.610 -3.892 1.00 1.31 H new ATOM 0 HD2 LYS A 32 21.077 -18.453 -4.879 1.00 70.04 H new ATOM 0 HD3 LYS A 32 22.224 -17.286 -5.507 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.925 -16.711 -3.196 1.00 65.31 H new ATOM 0 HE3 LYS A 32 21.754 -17.843 -2.549 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 23.956 -18.815 -2.633 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 22.914 -19.650 -3.681 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 24.049 -18.554 -4.309 1.00 5.14 H new ATOM 477 N TYR A 33 16.023 -17.563 -4.619 1.00 10.33 N ATOM 478 CA TYR A 33 14.805 -18.235 -4.180 1.00 32.45 C ATOM 479 C TYR A 33 15.133 -19.429 -3.289 1.00 51.00 C ATOM 480 O TYR A 33 15.947 -20.280 -3.646 1.00 43.42 O ATOM 481 CB TYR A 33 13.988 -18.696 -5.388 1.00 71.11 C ATOM 482 CG TYR A 33 14.665 -19.775 -6.202 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.564 -19.451 -7.211 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.406 -21.118 -5.962 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.185 -20.435 -7.957 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.023 -22.108 -6.702 1.00 14.11 C ATOM 487 CZ TYR A 33 15.912 -21.761 -7.699 1.00 34.23 C ATOM 488 OH TYR A 33 16.527 -22.744 -8.440 1.00 3.31 O ATOM 0 H TYR A 33 16.257 -17.713 -5.600 1.00 10.33 H new ATOM 0 HA TYR A 33 14.216 -17.523 -3.602 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.022 -19.065 -5.043 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.790 -17.838 -6.031 1.00 71.11 H new ATOM 0 HD1 TYR A 33 15.781 -18.413 -7.416 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.710 -21.393 -5.183 1.00 4.32 H new ATOM 0 HE1 TYR A 33 16.881 -20.166 -8.738 1.00 71.35 H new ATOM 0 HE2 TYR A 33 14.811 -23.148 -6.501 1.00 14.11 H new ATOM 0 HH TYR A 33 16.226 -23.624 -8.130 1.00 3.31 H new ATOM 498 N LYS A 34 14.491 -19.484 -2.126 1.00 1.23 N ATOM 499 CA LYS A 34 14.711 -20.574 -1.182 1.00 21.24 C ATOM 500 C LYS A 34 13.394 -21.256 -0.822 1.00 3.31 C ATOM 501 O LYS A 34 12.421 -20.593 -0.460 1.00 45.23 O ATOM 502 CB LYS A 34 15.390 -20.049 0.085 1.00 54.43 C ATOM 503 CG LYS A 34 16.904 -20.169 0.058 1.00 51.52 C ATOM 504 CD LYS A 34 17.350 -21.620 0.122 1.00 41.51 C ATOM 505 CE LYS A 34 18.780 -21.742 0.626 1.00 24.22 C ATOM 506 NZ LYS A 34 19.771 -21.592 -0.475 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.815 -18.787 -1.815 1.00 1.23 H new ATOM 0 HA LYS A 34 15.361 -21.308 -1.657 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.119 -19.002 0.225 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.006 -20.596 0.946 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.290 -19.709 -0.851 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.328 -19.620 0.898 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.683 -22.178 0.779 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.272 -22.070 -0.868 1.00 41.51 H new ATOM 0 HE2 LYS A 34 18.963 -20.982 1.386 1.00 24.22 H new ATOM 0 HE3 LYS A 34 18.914 -22.711 1.106 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.733 -21.681 -0.091 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.613 -22.333 -1.188 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.660 -20.657 -0.917 1.00 11.31 H new