USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 259 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 2 ASN : amide:sc= 0 X(o=-0.062,f=-0.32) USER MOD Set 1.2: A 29 LYS NZ :NH3+ -157:sc= -0.0616 (180deg=-0.472) USER MOD Single : A 1 ILE N :NH3+ -177:sc= -0.246 (180deg=-0.261) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0485 K(o=-0.048,f=-1.2) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -133:sc= -0.0518 (180deg=-0.453) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0164 X(o=-0.016,f=-0.0028) USER MOD Single : A 28 LYS NZ :NH3+ 158:sc= -0.0855 (180deg=-0.455) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.039 0.347 0.216 1.00 75.20 N ATOM 2 CA ILE A 1 1.697 0.380 -1.084 1.00 51.11 C ATOM 3 C ILE A 1 3.142 -0.096 -0.981 1.00 11.22 C ATOM 4 O ILE A 1 3.826 0.175 0.005 1.00 21.20 O ATOM 5 CB ILE A 1 1.677 1.796 -1.689 1.00 54.22 C ATOM 6 CG1 ILE A 1 2.259 2.806 -0.698 1.00 40.34 C ATOM 7 CG2 ILE A 1 0.258 2.186 -2.079 1.00 24.53 C ATOM 8 CD1 ILE A 1 2.794 4.059 -1.356 1.00 73.15 C ATOM 0 H1 ILE A 1 0.043 0.627 0.108 1.00 75.20 H new ATOM 0 H2 ILE A 1 1.088 -0.616 0.605 1.00 75.20 H new ATOM 0 H3 ILE A 1 1.516 1.007 0.863 1.00 75.20 H new ATOM 0 HA ILE A 1 1.141 -0.293 -1.736 1.00 51.11 H new ATOM 0 HB ILE A 1 2.294 1.800 -2.588 1.00 54.22 H new ATOM 0 HG12 ILE A 1 1.488 3.084 0.020 1.00 40.34 H new ATOM 0 HG13 ILE A 1 3.062 2.330 -0.136 1.00 40.34 H new ATOM 0 HG21 ILE A 1 0.260 3.189 -2.505 1.00 24.53 H new ATOM 0 HG22 ILE A 1 -0.124 1.480 -2.816 1.00 24.53 H new ATOM 0 HG23 ILE A 1 -0.380 2.169 -1.195 1.00 24.53 H new ATOM 0 HD11 ILE A 1 3.191 4.729 -0.594 1.00 73.15 H new ATOM 0 HD12 ILE A 1 3.588 3.793 -2.054 1.00 73.15 H new ATOM 0 HD13 ILE A 1 1.989 4.559 -1.895 1.00 73.15 H new ATOM 20 N ASN A 2 3.600 -0.805 -2.007 1.00 62.21 N ATOM 21 CA ASN A 2 4.965 -1.318 -2.033 1.00 22.23 C ATOM 22 C ASN A 2 5.966 -0.190 -2.261 1.00 42.30 C ATOM 23 O ASN A 2 6.124 0.298 -3.380 1.00 54.33 O ATOM 24 CB ASN A 2 5.114 -2.376 -3.128 1.00 21.32 C ATOM 25 CG ASN A 2 6.424 -3.134 -3.025 1.00 52.15 C ATOM 26 OD1 ASN A 2 6.659 -3.861 -2.060 1.00 44.03 O ATOM 27 ND2 ASN A 2 7.284 -2.966 -4.024 1.00 34.35 N ATOM 0 H ASN A 2 3.046 -1.038 -2.831 1.00 62.21 H new ATOM 0 HA ASN A 2 5.173 -1.774 -1.065 1.00 22.23 H new ATOM 0 HB2 ASN A 2 4.284 -3.080 -3.065 1.00 21.32 H new ATOM 0 HB3 ASN A 2 5.051 -1.896 -4.104 1.00 21.32 H new ATOM 0 HD21 ASN A 2 8.182 -3.450 -4.011 1.00 34.35 H new ATOM 0 HD22 ASN A 2 7.046 -2.353 -4.804 1.00 34.35 H new ATOM 34 N VAL A 3 6.642 0.220 -1.192 1.00 54.30 N ATOM 35 CA VAL A 3 7.629 1.290 -1.275 1.00 71.13 C ATOM 36 C VAL A 3 8.948 0.871 -0.636 1.00 42.04 C ATOM 37 O VAL A 3 8.967 0.152 0.363 1.00 75.33 O ATOM 38 CB VAL A 3 7.124 2.574 -0.591 1.00 4.04 C ATOM 39 CG1 VAL A 3 8.180 3.667 -0.660 1.00 62.24 C ATOM 40 CG2 VAL A 3 5.822 3.039 -1.224 1.00 73.41 C ATOM 0 H VAL A 3 6.524 -0.173 -0.258 1.00 54.30 H new ATOM 0 HA VAL A 3 7.790 1.491 -2.334 1.00 71.13 H new ATOM 0 HB VAL A 3 6.932 2.353 0.459 1.00 4.04 H new ATOM 0 HG11 VAL A 3 7.805 4.566 -0.172 1.00 62.24 H new ATOM 0 HG12 VAL A 3 9.085 3.330 -0.155 1.00 62.24 H new ATOM 0 HG13 VAL A 3 8.407 3.888 -1.703 1.00 62.24 H new ATOM 0 HG21 VAL A 3 5.480 3.947 -0.728 1.00 73.41 H new ATOM 0 HG22 VAL A 3 5.984 3.243 -2.282 1.00 73.41 H new ATOM 0 HG23 VAL A 3 5.067 2.261 -1.116 1.00 73.41 H new ATOM 50 N LYS A 4 10.052 1.326 -1.219 1.00 42.21 N ATOM 51 CA LYS A 4 11.378 1.001 -0.707 1.00 0.12 C ATOM 52 C LYS A 4 11.504 1.390 0.763 1.00 40.43 C ATOM 53 O LYS A 4 10.589 1.979 1.340 1.00 24.22 O ATOM 54 CB LYS A 4 12.454 1.715 -1.528 1.00 71.25 C ATOM 55 CG LYS A 4 12.297 3.225 -1.555 1.00 52.30 C ATOM 56 CD LYS A 4 11.638 3.695 -2.841 1.00 61.02 C ATOM 57 CE LYS A 4 12.120 5.081 -3.240 1.00 52.42 C ATOM 58 NZ LYS A 4 11.040 5.880 -3.884 1.00 62.31 N ATOM 0 H LYS A 4 10.055 1.921 -2.047 1.00 42.21 H new ATOM 0 HA LYS A 4 11.519 -0.076 -0.793 1.00 0.12 H new ATOM 0 HB2 LYS A 4 13.434 1.467 -1.120 1.00 71.25 H new ATOM 0 HB3 LYS A 4 12.429 1.337 -2.550 1.00 71.25 H new ATOM 0 HG2 LYS A 4 11.700 3.545 -0.701 1.00 52.30 H new ATOM 0 HG3 LYS A 4 13.275 3.695 -1.454 1.00 52.30 H new ATOM 0 HD2 LYS A 4 11.856 2.988 -3.642 1.00 61.02 H new ATOM 0 HD3 LYS A 4 10.556 3.708 -2.713 1.00 61.02 H new ATOM 0 HE2 LYS A 4 12.484 5.607 -2.357 1.00 52.42 H new ATOM 0 HE3 LYS A 4 12.962 4.989 -3.926 1.00 52.42 H new ATOM 0 HZ1 LYS A 4 11.408 6.818 -4.141 1.00 62.31 H new ATOM 0 HZ2 LYS A 4 10.710 5.391 -4.740 1.00 62.31 H new ATOM 0 HZ3 LYS A 4 10.247 5.990 -3.221 1.00 62.31 H new ATOM 72 N CYS A 5 12.643 1.060 1.362 1.00 31.41 N ATOM 73 CA CYS A 5 12.890 1.375 2.764 1.00 54.22 C ATOM 74 C CYS A 5 14.130 2.252 2.914 1.00 73.30 C ATOM 75 O CYS A 5 15.098 2.108 2.168 1.00 62.10 O ATOM 76 CB CYS A 5 13.059 0.089 3.576 1.00 50.54 C ATOM 77 SG CYS A 5 12.545 0.236 5.317 1.00 11.41 S ATOM 0 H CYS A 5 13.410 0.574 0.898 1.00 31.41 H new ATOM 0 HA CYS A 5 12.029 1.925 3.144 1.00 54.22 H new ATOM 0 HB2 CYS A 5 12.481 -0.705 3.103 1.00 50.54 H new ATOM 0 HB3 CYS A 5 14.105 -0.215 3.542 1.00 50.54 H new ATOM 82 N SER A 6 14.092 3.160 3.884 1.00 72.31 N ATOM 83 CA SER A 6 15.210 4.062 4.130 1.00 5.13 C ATOM 84 C SER A 6 14.936 4.950 5.341 1.00 61.35 C ATOM 85 O SER A 6 13.792 5.091 5.775 1.00 42.42 O ATOM 86 CB SER A 6 15.475 4.929 2.898 1.00 62.34 C ATOM 87 OG SER A 6 16.858 5.205 2.756 1.00 12.30 O ATOM 0 H SER A 6 13.299 3.290 4.512 1.00 72.31 H new ATOM 0 HA SER A 6 16.093 3.457 4.337 1.00 5.13 H new ATOM 0 HB2 SER A 6 15.109 4.420 2.006 1.00 62.34 H new ATOM 0 HB3 SER A 6 14.921 5.864 2.982 1.00 62.34 H new ATOM 0 HG SER A 6 17.001 5.759 1.960 1.00 12.30 H new ATOM 93 N LEU A 7 15.993 5.545 5.881 1.00 3.30 N ATOM 94 CA LEU A 7 15.868 6.420 7.042 1.00 44.12 C ATOM 95 C LEU A 7 14.858 7.532 6.779 1.00 11.14 C ATOM 96 O LEU A 7 14.544 7.862 5.636 1.00 72.24 O ATOM 97 CB LEU A 7 17.228 7.024 7.398 1.00 13.34 C ATOM 98 CG LEU A 7 18.147 6.151 8.253 1.00 62.24 C ATOM 99 CD1 LEU A 7 19.518 6.795 8.391 1.00 32.04 C ATOM 100 CD2 LEU A 7 17.530 5.906 9.622 1.00 52.13 C ATOM 0 H LEU A 7 16.946 5.438 5.534 1.00 3.30 H new ATOM 0 HA LEU A 7 15.512 5.822 7.881 1.00 44.12 H new ATOM 0 HB2 LEU A 7 17.749 7.267 6.472 1.00 13.34 H new ATOM 0 HB3 LEU A 7 17.059 7.963 7.924 1.00 13.34 H new ATOM 0 HG LEU A 7 18.268 5.189 7.755 1.00 62.24 H new ATOM 0 HD11 LEU A 7 20.159 6.160 9.003 1.00 32.04 H new ATOM 0 HD12 LEU A 7 19.964 6.917 7.404 1.00 32.04 H new ATOM 0 HD13 LEU A 7 19.415 7.771 8.866 1.00 32.04 H new ATOM 0 HD21 LEU A 7 18.198 5.283 10.216 1.00 52.13 H new ATOM 0 HD22 LEU A 7 17.377 6.859 10.128 1.00 52.13 H new ATOM 0 HD23 LEU A 7 16.572 5.400 9.504 1.00 52.13 H new ATOM 112 N PRO A 8 14.337 8.127 7.863 1.00 22.42 N ATOM 113 CA PRO A 8 13.357 9.213 7.776 1.00 74.21 C ATOM 114 C PRO A 8 13.967 10.503 7.241 1.00 43.45 C ATOM 115 O PRO A 8 13.253 11.396 6.786 1.00 14.32 O ATOM 116 CB PRO A 8 12.902 9.398 9.226 1.00 70.42 C ATOM 117 CG PRO A 8 14.042 8.902 10.046 1.00 4.44 C ATOM 118 CD PRO A 8 14.666 7.785 9.257 1.00 31.42 C ATOM 0 HA PRO A 8 12.546 8.975 7.087 1.00 74.21 H new ATOM 0 HB2 PRO A 8 12.684 10.444 9.442 1.00 70.42 H new ATOM 0 HB3 PRO A 8 11.992 8.834 9.431 1.00 70.42 H new ATOM 0 HG2 PRO A 8 14.763 9.698 10.233 1.00 4.44 H new ATOM 0 HG3 PRO A 8 13.698 8.548 11.018 1.00 4.44 H new ATOM 0 HD2 PRO A 8 15.743 7.735 9.415 1.00 31.42 H new ATOM 0 HD3 PRO A 8 14.257 6.815 9.540 1.00 31.42 H new ATOM 126 N GLN A 9 15.292 10.594 7.297 1.00 21.21 N ATOM 127 CA GLN A 9 15.998 11.776 6.818 1.00 52.24 C ATOM 128 C GLN A 9 16.054 11.796 5.294 1.00 62.23 C ATOM 129 O GLN A 9 16.218 12.852 4.683 1.00 20.15 O ATOM 130 CB GLN A 9 17.415 11.819 7.393 1.00 75.22 C ATOM 131 CG GLN A 9 18.240 10.584 7.069 1.00 32.24 C ATOM 132 CD GLN A 9 19.731 10.853 7.104 1.00 3.13 C ATOM 133 OE1 GLN A 9 20.170 11.927 7.516 1.00 5.21 O ATOM 134 NE2 GLN A 9 20.520 9.876 6.671 1.00 13.31 N ATOM 0 H GLN A 9 15.898 9.863 7.669 1.00 21.21 H new ATOM 0 HA GLN A 9 15.451 12.656 7.155 1.00 52.24 H new ATOM 0 HB2 GLN A 9 17.928 12.700 7.008 1.00 75.22 H new ATOM 0 HB3 GLN A 9 17.356 11.933 8.475 1.00 75.22 H new ATOM 0 HG2 GLN A 9 18.000 9.794 7.781 1.00 32.24 H new ATOM 0 HG3 GLN A 9 17.964 10.216 6.081 1.00 32.24 H new ATOM 0 HE21 GLN A 9 20.113 9.002 6.338 1.00 13.31 H new ATOM 0 HE22 GLN A 9 21.532 10.000 6.671 1.00 13.31 H new ATOM 143 N GLN A 10 15.918 10.622 4.686 1.00 31.52 N ATOM 144 CA GLN A 10 15.955 10.505 3.233 1.00 33.23 C ATOM 145 C GLN A 10 14.634 9.962 2.697 1.00 11.41 C ATOM 146 O GLN A 10 14.584 9.382 1.612 1.00 34.45 O ATOM 147 CB GLN A 10 17.106 9.594 2.803 1.00 51.34 C ATOM 148 CG GLN A 10 18.475 10.243 2.931 1.00 71.51 C ATOM 149 CD GLN A 10 19.536 9.533 2.113 1.00 33.30 C ATOM 150 OE1 GLN A 10 19.385 9.350 0.905 1.00 44.14 O ATOM 151 NE2 GLN A 10 20.617 9.128 2.769 1.00 60.20 N ATOM 0 H GLN A 10 15.781 9.738 5.177 1.00 31.52 H new ATOM 0 HA GLN A 10 16.114 11.500 2.817 1.00 33.23 H new ATOM 0 HB2 GLN A 10 17.085 8.687 3.407 1.00 51.34 H new ATOM 0 HB3 GLN A 10 16.952 9.292 1.767 1.00 51.34 H new ATOM 0 HG2 GLN A 10 18.411 11.283 2.612 1.00 71.51 H new ATOM 0 HG3 GLN A 10 18.773 10.249 3.979 1.00 71.51 H new ATOM 0 HE21 GLN A 10 20.700 9.301 3.771 1.00 60.20 H new ATOM 0 HE22 GLN A 10 21.364 8.644 2.271 1.00 60.20 H new ATOM 160 N CYS A 11 13.566 10.155 3.464 1.00 50.20 N ATOM 161 CA CYS A 11 12.244 9.685 3.067 1.00 2.14 C ATOM 162 C CYS A 11 11.348 10.854 2.670 1.00 53.24 C ATOM 163 O CYS A 11 10.125 10.719 2.607 1.00 24.11 O ATOM 164 CB CYS A 11 11.597 8.897 4.208 1.00 70.33 C ATOM 165 SG CYS A 11 11.920 7.105 4.150 1.00 25.12 S ATOM 0 H CYS A 11 13.590 10.634 4.364 1.00 50.20 H new ATOM 0 HA CYS A 11 12.362 9.031 2.203 1.00 2.14 H new ATOM 0 HB2 CYS A 11 11.959 9.290 5.158 1.00 70.33 H new ATOM 0 HB3 CYS A 11 10.520 9.062 4.184 1.00 70.33 H new ATOM 170 N ILE A 12 11.964 12.000 2.402 1.00 51.42 N ATOM 171 CA ILE A 12 11.222 13.192 2.009 1.00 43.21 C ATOM 172 C ILE A 12 10.628 13.035 0.613 1.00 20.34 C ATOM 173 O ILE A 12 9.533 13.522 0.334 1.00 14.41 O ATOM 174 CB ILE A 12 12.116 14.446 2.035 1.00 25.13 C ATOM 175 CG1 ILE A 12 12.499 14.796 3.475 1.00 64.42 C ATOM 176 CG2 ILE A 12 11.407 15.616 1.371 1.00 42.42 C ATOM 177 CD1 ILE A 12 13.617 13.939 4.028 1.00 51.21 C ATOM 0 H ILE A 12 12.975 12.129 2.450 1.00 51.42 H new ATOM 0 HA ILE A 12 10.416 13.314 2.733 1.00 43.21 H new ATOM 0 HB ILE A 12 13.028 14.235 1.477 1.00 25.13 H new ATOM 0 HG12 ILE A 12 12.799 15.843 3.518 1.00 64.42 H new ATOM 0 HG13 ILE A 12 11.621 14.689 4.112 1.00 64.42 H new ATOM 0 HG21 ILE A 12 12.052 16.495 1.397 1.00 42.42 H new ATOM 0 HG22 ILE A 12 11.180 15.364 0.335 1.00 42.42 H new ATOM 0 HG23 ILE A 12 10.480 15.830 1.904 1.00 42.42 H new ATOM 0 HD11 ILE A 12 13.836 14.243 5.052 1.00 51.21 H new ATOM 0 HD12 ILE A 12 13.313 12.892 4.017 1.00 51.21 H new ATOM 0 HD13 ILE A 12 14.509 14.064 3.414 1.00 51.21 H new ATOM 189 N LYS A 13 11.357 12.348 -0.260 1.00 41.51 N ATOM 190 CA LYS A 13 10.902 12.123 -1.627 1.00 22.41 C ATOM 191 C LYS A 13 9.538 11.440 -1.640 1.00 63.35 C ATOM 192 O LYS A 13 8.559 11.966 -2.170 1.00 21.13 O ATOM 193 CB LYS A 13 11.919 11.270 -2.390 1.00 53.53 C ATOM 194 CG LYS A 13 12.560 11.993 -3.562 1.00 52.04 C ATOM 195 CD LYS A 13 13.731 12.851 -3.115 1.00 43.23 C ATOM 196 CE LYS A 13 14.541 13.350 -4.302 1.00 4.42 C ATOM 197 NZ LYS A 13 15.480 12.312 -4.809 1.00 23.42 N ATOM 0 H LYS A 13 12.266 11.937 -0.045 1.00 41.51 H new ATOM 0 HA LYS A 13 10.808 13.092 -2.117 1.00 22.41 H new ATOM 0 HB2 LYS A 13 12.700 10.948 -1.701 1.00 53.53 H new ATOM 0 HB3 LYS A 13 11.425 10.370 -2.755 1.00 53.53 H new ATOM 0 HG2 LYS A 13 12.901 11.264 -4.297 1.00 52.04 H new ATOM 0 HG3 LYS A 13 11.816 12.619 -4.055 1.00 52.04 H new ATOM 0 HD2 LYS A 13 13.362 13.701 -2.541 1.00 43.23 H new ATOM 0 HD3 LYS A 13 14.374 12.273 -2.451 1.00 43.23 H new ATOM 0 HE2 LYS A 13 13.865 13.650 -5.103 1.00 4.42 H new ATOM 0 HE3 LYS A 13 15.103 14.237 -4.011 1.00 4.42 H new ATOM 0 HZ1 LYS A 13 16.013 12.691 -5.617 1.00 23.42 H new ATOM 0 HZ2 LYS A 13 16.142 12.044 -4.053 1.00 23.42 H new ATOM 0 HZ3 LYS A 13 14.942 11.475 -5.111 1.00 23.42 H new ATOM 211 N PRO A 14 9.470 10.240 -1.044 1.00 41.20 N ATOM 212 CA PRO A 14 8.231 9.461 -0.973 1.00 34.03 C ATOM 213 C PRO A 14 7.202 10.092 -0.041 1.00 11.13 C ATOM 214 O PRO A 14 6.052 9.655 0.019 1.00 62.10 O ATOM 215 CB PRO A 14 8.692 8.109 -0.422 1.00 45.35 C ATOM 216 CG PRO A 14 9.938 8.415 0.336 1.00 60.43 C ATOM 217 CD PRO A 14 10.598 9.553 -0.393 1.00 32.32 C ATOM 0 HA PRO A 14 7.735 9.396 -1.942 1.00 34.03 H new ATOM 0 HB2 PRO A 14 7.934 7.665 0.224 1.00 45.35 H new ATOM 0 HB3 PRO A 14 8.882 7.398 -1.226 1.00 45.35 H new ATOM 0 HG2 PRO A 14 9.710 8.691 1.366 1.00 60.43 H new ATOM 0 HG3 PRO A 14 10.594 7.545 0.377 1.00 60.43 H new ATOM 0 HD2 PRO A 14 11.130 10.214 0.291 1.00 32.32 H new ATOM 0 HD3 PRO A 14 11.326 9.196 -1.122 1.00 32.32 H new ATOM 225 N CYS A 15 7.622 11.123 0.686 1.00 71.45 N ATOM 226 CA CYS A 15 6.737 11.815 1.615 1.00 25.32 C ATOM 227 C CYS A 15 6.802 13.325 1.406 1.00 65.21 C ATOM 228 O CYS A 15 6.853 14.095 2.365 1.00 32.45 O ATOM 229 CB CYS A 15 7.112 11.472 3.059 1.00 53.24 C ATOM 230 SG CYS A 15 6.902 9.713 3.484 1.00 53.32 S ATOM 0 H CYS A 15 8.570 11.497 0.649 1.00 71.45 H new ATOM 0 HA CYS A 15 5.717 11.483 1.422 1.00 25.32 H new ATOM 0 HB2 CYS A 15 8.151 11.755 3.230 1.00 53.24 H new ATOM 0 HB3 CYS A 15 6.503 12.073 3.734 1.00 53.24 H new ATOM 235 N LYS A 16 6.801 13.742 0.144 1.00 12.24 N ATOM 236 CA LYS A 16 6.858 15.160 -0.193 1.00 71.51 C ATOM 237 C LYS A 16 5.471 15.790 -0.130 1.00 15.34 C ATOM 238 O LYS A 16 5.292 16.863 0.447 1.00 11.13 O ATOM 239 CB LYS A 16 7.452 15.349 -1.591 1.00 22.53 C ATOM 240 CG LYS A 16 8.074 16.717 -1.807 1.00 42.21 C ATOM 241 CD LYS A 16 9.239 16.653 -2.781 1.00 72.31 C ATOM 242 CE LYS A 16 8.769 16.325 -4.190 1.00 43.22 C ATOM 243 NZ LYS A 16 8.209 17.520 -4.880 1.00 13.01 N ATOM 0 H LYS A 16 6.761 13.118 -0.662 1.00 12.24 H new ATOM 0 HA LYS A 16 7.497 15.656 0.537 1.00 71.51 H new ATOM 0 HB2 LYS A 16 8.209 14.584 -1.761 1.00 22.53 H new ATOM 0 HB3 LYS A 16 6.669 15.194 -2.333 1.00 22.53 H new ATOM 0 HG2 LYS A 16 7.319 17.405 -2.187 1.00 42.21 H new ATOM 0 HG3 LYS A 16 8.418 17.116 -0.853 1.00 42.21 H new ATOM 0 HD2 LYS A 16 9.765 17.608 -2.785 1.00 72.31 H new ATOM 0 HD3 LYS A 16 9.952 15.898 -2.449 1.00 72.31 H new ATOM 0 HE2 LYS A 16 9.604 15.930 -4.769 1.00 43.22 H new ATOM 0 HE3 LYS A 16 8.012 15.542 -4.147 1.00 43.22 H new ATOM 0 HZ1 LYS A 16 7.900 17.255 -5.837 1.00 13.01 H new ATOM 0 HZ2 LYS A 16 7.396 17.883 -4.342 1.00 13.01 H new ATOM 0 HZ3 LYS A 16 8.939 18.258 -4.944 1.00 13.01 H new ATOM 257 N ASP A 17 4.492 15.117 -0.724 1.00 51.13 N ATOM 258 CA ASP A 17 3.120 15.611 -0.733 1.00 33.31 C ATOM 259 C ASP A 17 2.616 15.841 0.689 1.00 70.54 C ATOM 260 O ASP A 17 1.717 16.650 0.916 1.00 60.42 O ATOM 261 CB ASP A 17 2.204 14.623 -1.458 1.00 44.02 C ATOM 262 CG ASP A 17 1.938 13.374 -0.642 1.00 24.51 C ATOM 263 OD1 ASP A 17 2.828 12.498 -0.590 1.00 13.03 O ATOM 264 OD2 ASP A 17 0.841 13.271 -0.054 1.00 44.55 O ATOM 0 H ASP A 17 4.623 14.228 -1.206 1.00 51.13 H new ATOM 0 HA ASP A 17 3.106 16.563 -1.263 1.00 33.31 H new ATOM 0 HB2 ASP A 17 1.257 15.112 -1.688 1.00 44.02 H new ATOM 0 HB3 ASP A 17 2.657 14.343 -2.409 1.00 44.02 H new ATOM 269 N ALA A 18 3.201 15.122 1.642 1.00 41.44 N ATOM 270 CA ALA A 18 2.812 15.249 3.041 1.00 64.33 C ATOM 271 C ALA A 18 3.708 16.243 3.772 1.00 63.12 C ATOM 272 O ALA A 18 3.318 16.814 4.789 1.00 54.01 O ATOM 273 CB ALA A 18 2.858 13.891 3.726 1.00 42.01 C ATOM 0 H ALA A 18 3.945 14.446 1.471 1.00 41.44 H new ATOM 0 HA ALA A 18 1.790 15.627 3.076 1.00 64.33 H new ATOM 0 HB1 ALA A 18 2.565 14.000 4.770 1.00 42.01 H new ATOM 0 HB2 ALA A 18 2.171 13.208 3.226 1.00 42.01 H new ATOM 0 HB3 ALA A 18 3.871 13.491 3.673 1.00 42.01 H new ATOM 279 N GLY A 19 4.913 16.444 3.247 1.00 41.45 N ATOM 280 CA GLY A 19 5.846 17.369 3.863 1.00 11.41 C ATOM 281 C GLY A 19 6.301 16.907 5.233 1.00 12.01 C ATOM 282 O GLY A 19 6.738 17.713 6.054 1.00 62.02 O ATOM 0 H GLY A 19 5.260 15.983 2.406 1.00 41.45 H new ATOM 0 HA2 GLY A 19 6.715 17.488 3.216 1.00 11.41 H new ATOM 0 HA3 GLY A 19 5.377 18.349 3.951 1.00 11.41 H new ATOM 286 N MET A 20 6.196 15.606 5.482 1.00 61.33 N ATOM 287 CA MET A 20 6.600 15.038 6.763 1.00 60.23 C ATOM 288 C MET A 20 8.120 15.003 6.887 1.00 50.21 C ATOM 289 O MET A 20 8.836 15.096 5.890 1.00 52.04 O ATOM 290 CB MET A 20 6.032 13.626 6.921 1.00 15.30 C ATOM 291 CG MET A 20 5.467 13.350 8.305 1.00 14.50 C ATOM 292 SD MET A 20 3.841 14.090 8.552 1.00 51.32 S ATOM 293 CE MET A 20 2.812 12.969 7.607 1.00 12.22 C ATOM 0 H MET A 20 5.835 14.925 4.814 1.00 61.33 H new ATOM 0 HA MET A 20 6.203 15.673 7.555 1.00 60.23 H new ATOM 0 HB2 MET A 20 5.247 13.474 6.180 1.00 15.30 H new ATOM 0 HB3 MET A 20 6.817 12.901 6.707 1.00 15.30 H new ATOM 0 HG2 MET A 20 5.399 12.273 8.457 1.00 14.50 H new ATOM 0 HG3 MET A 20 6.155 13.735 9.058 1.00 14.50 H new ATOM 0 HE1 MET A 20 2.137 13.543 6.972 1.00 12.22 H new ATOM 0 HE2 MET A 20 3.442 12.333 6.986 1.00 12.22 H new ATOM 0 HE3 MET A 20 2.229 12.348 8.288 1.00 12.22 H new ATOM 303 N ARG A 21 8.606 14.870 8.117 1.00 72.43 N ATOM 304 CA ARG A 21 10.041 14.825 8.371 1.00 72.55 C ATOM 305 C ARG A 21 10.439 13.497 9.009 1.00 75.23 C ATOM 306 O ARG A 21 11.282 12.771 8.482 1.00 21.10 O ATOM 307 CB ARG A 21 10.456 15.984 9.278 1.00 23.43 C ATOM 308 CG ARG A 21 10.451 17.335 8.582 1.00 61.31 C ATOM 309 CD ARG A 21 11.177 18.388 9.404 1.00 14.13 C ATOM 310 NE ARG A 21 12.615 18.144 9.460 1.00 24.31 N ATOM 311 CZ ARG A 21 13.487 19.001 9.981 1.00 73.51 C ATOM 312 NH1 ARG A 21 13.067 20.151 10.488 1.00 4.43 N ATOM 313 NH2 ARG A 21 14.781 18.707 9.995 1.00 34.51 N ATOM 0 H ARG A 21 8.027 14.792 8.953 1.00 72.43 H new ATOM 0 HA ARG A 21 10.557 14.918 7.415 1.00 72.55 H new ATOM 0 HB2 ARG A 21 9.782 16.023 10.134 1.00 23.43 H new ATOM 0 HB3 ARG A 21 11.455 15.789 9.668 1.00 23.43 H new ATOM 0 HG2 ARG A 21 10.925 17.244 7.605 1.00 61.31 H new ATOM 0 HG3 ARG A 21 9.423 17.652 8.409 1.00 61.31 H new ATOM 0 HD2 ARG A 21 10.993 19.373 8.975 1.00 14.13 H new ATOM 0 HD3 ARG A 21 10.772 18.401 10.416 1.00 14.13 H new ATOM 0 HE ARG A 21 12.970 17.267 9.078 1.00 24.31 H new ATOM 0 HH11 ARG A 21 12.073 20.380 10.479 1.00 4.43 H new ATOM 0 HH12 ARG A 21 13.738 20.807 10.887 1.00 4.43 H new ATOM 0 HH21 ARG A 21 15.107 17.823 9.606 1.00 34.51 H new ATOM 0 HH22 ARG A 21 15.449 19.366 10.395 1.00 34.51 H new ATOM 327 N PHE A 22 9.826 13.186 10.146 1.00 32.12 N ATOM 328 CA PHE A 22 10.117 11.946 10.857 1.00 11.53 C ATOM 329 C PHE A 22 9.784 10.733 9.994 1.00 11.11 C ATOM 330 O PHE A 22 9.519 10.861 8.800 1.00 53.24 O ATOM 331 CB PHE A 22 9.327 11.887 12.166 1.00 1.35 C ATOM 332 CG PHE A 22 9.401 13.155 12.969 1.00 22.41 C ATOM 333 CD1 PHE A 22 10.518 13.438 13.739 1.00 51.42 C ATOM 334 CD2 PHE A 22 8.355 14.062 12.954 1.00 54.44 C ATOM 335 CE1 PHE A 22 10.588 14.604 14.479 1.00 62.51 C ATOM 336 CE2 PHE A 22 8.419 15.230 13.691 1.00 25.53 C ATOM 337 CZ PHE A 22 9.538 15.501 14.454 1.00 23.21 C ATOM 0 H PHE A 22 9.125 13.775 10.595 1.00 32.12 H new ATOM 0 HA PHE A 22 11.183 11.927 11.083 1.00 11.53 H new ATOM 0 HB2 PHE A 22 8.283 11.669 11.941 1.00 1.35 H new ATOM 0 HB3 PHE A 22 9.702 11.061 12.771 1.00 1.35 H new ATOM 0 HD1 PHE A 22 11.342 12.741 13.761 1.00 51.42 H new ATOM 0 HD2 PHE A 22 7.478 13.854 12.359 1.00 54.44 H new ATOM 0 HE1 PHE A 22 11.463 14.813 15.076 1.00 62.51 H new ATOM 0 HE2 PHE A 22 7.596 15.929 13.670 1.00 25.53 H new ATOM 0 HZ PHE A 22 9.592 16.413 15.030 1.00 23.21 H new ATOM 347 N GLY A 23 9.801 9.554 10.609 1.00 53.21 N ATOM 348 CA GLY A 23 9.500 8.334 9.882 1.00 11.44 C ATOM 349 C GLY A 23 10.150 7.114 10.504 1.00 43.24 C ATOM 350 O GLY A 23 10.841 7.218 11.518 1.00 73.42 O ATOM 0 H GLY A 23 10.018 9.422 11.597 1.00 53.21 H new ATOM 0 HA2 GLY A 23 8.420 8.190 9.851 1.00 11.44 H new ATOM 0 HA3 GLY A 23 9.838 8.436 8.851 1.00 11.44 H new ATOM 354 N LYS A 24 9.929 5.954 9.896 1.00 60.34 N ATOM 355 CA LYS A 24 10.498 4.707 10.394 1.00 11.35 C ATOM 356 C LYS A 24 10.623 3.679 9.274 1.00 14.44 C ATOM 357 O LYS A 24 9.664 3.419 8.547 1.00 52.41 O ATOM 358 CB LYS A 24 9.633 4.144 11.524 1.00 34.00 C ATOM 359 CG LYS A 24 10.432 3.680 12.729 1.00 1.34 C ATOM 360 CD LYS A 24 10.844 2.224 12.598 1.00 24.33 C ATOM 361 CE LYS A 24 11.583 1.740 13.837 1.00 44.04 C ATOM 362 NZ LYS A 24 11.777 0.264 13.826 1.00 75.51 N ATOM 0 H LYS A 24 9.359 5.851 9.056 1.00 60.34 H new ATOM 0 HA LYS A 24 11.495 4.920 10.779 1.00 11.35 H new ATOM 0 HB2 LYS A 24 8.923 4.908 11.842 1.00 34.00 H new ATOM 0 HB3 LYS A 24 9.050 3.306 11.141 1.00 34.00 H new ATOM 0 HG2 LYS A 24 11.320 4.302 12.839 1.00 1.34 H new ATOM 0 HG3 LYS A 24 9.837 3.811 13.633 1.00 1.34 H new ATOM 0 HD2 LYS A 24 9.960 1.608 12.437 1.00 24.33 H new ATOM 0 HD3 LYS A 24 11.481 2.103 11.722 1.00 24.33 H new ATOM 0 HE2 LYS A 24 12.553 2.233 13.897 1.00 44.04 H new ATOM 0 HE3 LYS A 24 11.024 2.026 14.728 1.00 44.04 H new ATOM 0 HZ1 LYS A 24 12.284 -0.026 14.687 1.00 75.51 H new ATOM 0 HZ2 LYS A 24 10.851 -0.208 13.794 1.00 75.51 H new ATOM 0 HZ3 LYS A 24 12.332 -0.007 12.989 1.00 75.51 H new ATOM 376 N CYS A 25 11.809 3.097 9.142 1.00 64.50 N ATOM 377 CA CYS A 25 12.060 2.096 8.112 1.00 52.04 C ATOM 378 C CYS A 25 11.862 0.687 8.662 1.00 31.33 C ATOM 379 O CYS A 25 12.571 0.260 9.573 1.00 13.34 O ATOM 380 CB CYS A 25 13.479 2.245 7.560 1.00 2.44 C ATOM 381 SG CYS A 25 13.989 0.899 6.444 1.00 55.44 S ATOM 0 H CYS A 25 12.613 3.301 9.736 1.00 64.50 H new ATOM 0 HA CYS A 25 11.345 2.256 7.305 1.00 52.04 H new ATOM 0 HB2 CYS A 25 13.552 3.192 7.026 1.00 2.44 H new ATOM 0 HB3 CYS A 25 14.178 2.295 8.395 1.00 2.44 H new ATOM 386 N MET A 26 10.894 -0.031 8.102 1.00 14.22 N ATOM 387 CA MET A 26 10.603 -1.393 8.536 1.00 4.40 C ATOM 388 C MET A 26 9.703 -2.103 7.530 1.00 24.43 C ATOM 389 O MET A 26 8.996 -1.462 6.755 1.00 14.12 O ATOM 390 CB MET A 26 9.938 -1.381 9.914 1.00 45.22 C ATOM 391 CG MET A 26 10.089 -2.689 10.672 1.00 20.54 C ATOM 392 SD MET A 26 11.789 -3.004 11.184 1.00 61.20 S ATOM 393 CE MET A 26 11.541 -3.525 12.880 1.00 45.03 C ATOM 0 H MET A 26 10.298 0.307 7.347 1.00 14.22 H new ATOM 0 HA MET A 26 11.546 -1.937 8.601 1.00 4.40 H new ATOM 0 HB2 MET A 26 10.367 -0.574 10.508 1.00 45.22 H new ATOM 0 HB3 MET A 26 8.877 -1.160 9.795 1.00 45.22 H new ATOM 0 HG2 MET A 26 9.446 -2.670 11.552 1.00 20.54 H new ATOM 0 HG3 MET A 26 9.745 -3.510 10.043 1.00 20.54 H new ATOM 0 HE1 MET A 26 12.505 -3.756 13.334 1.00 45.03 H new ATOM 0 HE2 MET A 26 11.059 -2.724 13.440 1.00 45.03 H new ATOM 0 HE3 MET A 26 10.909 -4.413 12.899 1.00 45.03 H new ATOM 403 N ASN A 27 9.736 -3.432 7.549 1.00 45.01 N ATOM 404 CA ASN A 27 8.924 -4.230 6.637 1.00 0.44 C ATOM 405 C ASN A 27 9.205 -3.852 5.186 1.00 24.51 C ATOM 406 O ASN A 27 8.295 -3.798 4.359 1.00 31.11 O ATOM 407 CB ASN A 27 7.438 -4.039 6.947 1.00 73.25 C ATOM 408 CG ASN A 27 7.148 -4.068 8.435 1.00 44.11 C ATOM 409 OD1 ASN A 27 6.477 -3.182 8.965 1.00 23.43 O ATOM 410 ND2 ASN A 27 7.655 -5.089 9.116 1.00 3.44 N ATOM 0 H ASN A 27 10.316 -3.979 8.186 1.00 45.01 H new ATOM 0 HA ASN A 27 9.187 -5.278 6.778 1.00 0.44 H new ATOM 0 HB2 ASN A 27 7.103 -3.088 6.533 1.00 73.25 H new ATOM 0 HB3 ASN A 27 6.863 -4.822 6.453 1.00 73.25 H new ATOM 0 HD21 ASN A 27 7.494 -5.162 10.121 1.00 3.44 H new ATOM 0 HD22 ASN A 27 8.205 -5.800 8.634 1.00 3.44 H new ATOM 417 N LYS A 28 10.473 -3.593 4.883 1.00 31.21 N ATOM 418 CA LYS A 28 10.877 -3.223 3.532 1.00 53.01 C ATOM 419 C LYS A 28 10.092 -2.010 3.043 1.00 72.05 C ATOM 420 O LYS A 28 9.914 -1.816 1.840 1.00 71.53 O ATOM 421 CB LYS A 28 10.668 -4.399 2.575 1.00 50.21 C ATOM 422 CG LYS A 28 11.576 -5.583 2.859 1.00 40.32 C ATOM 423 CD LYS A 28 13.040 -5.222 2.667 1.00 15.55 C ATOM 424 CE LYS A 28 13.919 -6.462 2.625 1.00 12.12 C ATOM 425 NZ LYS A 28 13.624 -7.311 1.438 1.00 52.32 N ATOM 0 H LYS A 28 11.239 -3.633 5.556 1.00 31.21 H new ATOM 0 HA LYS A 28 11.936 -2.964 3.554 1.00 53.01 H new ATOM 0 HB2 LYS A 28 9.630 -4.725 2.635 1.00 50.21 H new ATOM 0 HB3 LYS A 28 10.837 -4.059 1.553 1.00 50.21 H new ATOM 0 HG2 LYS A 28 11.416 -5.928 3.880 1.00 40.32 H new ATOM 0 HG3 LYS A 28 11.315 -6.410 2.199 1.00 40.32 H new ATOM 0 HD2 LYS A 28 13.159 -4.659 1.741 1.00 15.55 H new ATOM 0 HD3 LYS A 28 13.365 -4.572 3.479 1.00 15.55 H new ATOM 0 HE2 LYS A 28 14.967 -6.164 2.607 1.00 12.12 H new ATOM 0 HE3 LYS A 28 13.769 -7.044 3.534 1.00 12.12 H new ATOM 0 HZ1 LYS A 28 14.445 -7.915 1.231 1.00 52.32 H new ATOM 0 HZ2 LYS A 28 12.796 -7.908 1.635 1.00 52.32 H new ATOM 0 HZ3 LYS A 28 13.425 -6.704 0.618 1.00 52.32 H new ATOM 439 N LYS A 29 9.625 -1.195 3.982 1.00 2.41 N ATOM 440 CA LYS A 29 8.862 0.002 3.647 1.00 34.44 C ATOM 441 C LYS A 29 9.184 1.140 4.610 1.00 32.13 C ATOM 442 O LYS A 29 9.563 0.907 5.759 1.00 74.14 O ATOM 443 CB LYS A 29 7.362 -0.300 3.681 1.00 14.11 C ATOM 444 CG LYS A 29 6.931 -1.355 2.678 1.00 73.54 C ATOM 445 CD LYS A 29 5.502 -1.810 2.925 1.00 22.34 C ATOM 446 CE LYS A 29 5.288 -3.247 2.473 1.00 1.41 C ATOM 447 NZ LYS A 29 4.851 -3.321 1.051 1.00 22.14 N ATOM 0 H LYS A 29 9.761 -1.341 4.982 1.00 2.41 H new ATOM 0 HA LYS A 29 9.142 0.312 2.640 1.00 34.44 H new ATOM 0 HB2 LYS A 29 7.089 -0.631 4.683 1.00 14.11 H new ATOM 0 HB3 LYS A 29 6.810 0.620 3.488 1.00 14.11 H new ATOM 0 HG2 LYS A 29 7.017 -0.954 1.668 1.00 73.54 H new ATOM 0 HG3 LYS A 29 7.602 -2.212 2.739 1.00 73.54 H new ATOM 0 HD2 LYS A 29 5.270 -1.723 3.986 1.00 22.34 H new ATOM 0 HD3 LYS A 29 4.813 -1.154 2.393 1.00 22.34 H new ATOM 0 HE2 LYS A 29 6.213 -3.809 2.598 1.00 1.41 H new ATOM 0 HE3 LYS A 29 4.539 -3.720 3.108 1.00 1.41 H new ATOM 0 HZ1 LYS A 29 4.352 -4.219 0.887 1.00 22.14 H new ATOM 0 HZ2 LYS A 29 4.212 -2.527 0.842 1.00 22.14 H new ATOM 0 HZ3 LYS A 29 5.683 -3.269 0.429 1.00 22.14 H new ATOM 461 N CYS A 30 9.030 2.372 4.136 1.00 72.51 N ATOM 462 CA CYS A 30 9.303 3.547 4.954 1.00 21.55 C ATOM 463 C CYS A 30 8.005 4.223 5.385 1.00 10.23 C ATOM 464 O CYS A 30 7.188 4.611 4.550 1.00 71.51 O ATOM 465 CB CYS A 30 10.177 4.538 4.184 1.00 11.43 C ATOM 466 SG CYS A 30 10.416 6.133 5.032 1.00 53.10 S ATOM 0 H CYS A 30 8.717 2.582 3.188 1.00 72.51 H new ATOM 0 HA CYS A 30 9.836 3.222 5.847 1.00 21.55 H new ATOM 0 HB2 CYS A 30 11.152 4.084 4.005 1.00 11.43 H new ATOM 0 HB3 CYS A 30 9.727 4.721 3.208 1.00 11.43 H new ATOM 471 N ARG A 31 7.823 4.362 6.694 1.00 12.15 N ATOM 472 CA ARG A 31 6.624 4.991 7.237 1.00 64.14 C ATOM 473 C ARG A 31 6.879 6.461 7.556 1.00 10.03 C ATOM 474 O ARG A 31 7.987 6.842 7.934 1.00 1.54 O ATOM 475 CB ARG A 31 6.163 4.256 8.497 1.00 51.43 C ATOM 476 CG ARG A 31 6.906 4.678 9.754 1.00 53.10 C ATOM 477 CD ARG A 31 6.483 3.848 10.956 1.00 55.02 C ATOM 478 NE ARG A 31 6.743 2.425 10.757 1.00 72.20 N ATOM 479 CZ ARG A 31 6.154 1.465 11.462 1.00 63.34 C ATOM 480 NH1 ARG A 31 5.276 1.774 12.406 1.00 64.12 N ATOM 481 NH2 ARG A 31 6.443 0.192 11.222 1.00 64.01 N ATOM 0 H ARG A 31 8.490 4.048 7.399 1.00 12.15 H new ATOM 0 HA ARG A 31 5.839 4.932 6.483 1.00 64.14 H new ATOM 0 HB2 ARG A 31 5.097 4.431 8.640 1.00 51.43 H new ATOM 0 HB3 ARG A 31 6.294 3.184 8.350 1.00 51.43 H new ATOM 0 HG2 ARG A 31 7.979 4.572 9.597 1.00 53.10 H new ATOM 0 HG3 ARG A 31 6.716 5.733 9.954 1.00 53.10 H new ATOM 0 HD2 ARG A 31 7.017 4.194 11.841 1.00 55.02 H new ATOM 0 HD3 ARG A 31 5.420 3.999 11.145 1.00 55.02 H new ATOM 0 HE ARG A 31 7.413 2.153 10.038 1.00 72.20 H new ATOM 0 HH11 ARG A 31 5.051 2.751 12.593 1.00 64.12 H new ATOM 0 HH12 ARG A 31 4.826 1.035 12.945 1.00 64.12 H new ATOM 0 HH21 ARG A 31 7.118 -0.050 10.496 1.00 64.01 H new ATOM 0 HH22 ARG A 31 5.991 -0.545 11.764 1.00 64.01 H new ATOM 495 N CYS A 32 5.846 7.282 7.401 1.00 11.34 N ATOM 496 CA CYS A 32 5.957 8.711 7.672 1.00 35.41 C ATOM 497 C CYS A 32 4.896 9.158 8.674 1.00 51.11 C ATOM 498 O CYS A 32 3.711 8.866 8.511 1.00 31.25 O ATOM 499 CB CYS A 32 5.817 9.509 6.375 1.00 44.15 C ATOM 500 SG CYS A 32 7.365 9.662 5.426 1.00 3.43 S ATOM 0 H CYS A 32 4.922 6.983 7.089 1.00 11.34 H new ATOM 0 HA CYS A 32 6.941 8.899 8.102 1.00 35.41 H new ATOM 0 HB2 CYS A 32 5.064 9.033 5.747 1.00 44.15 H new ATOM 0 HB3 CYS A 32 5.449 10.507 6.613 1.00 44.15 H new