USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 299 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 28 LYS NZ :NH3+ 155:sc= 1.08 (180deg=-0.0458) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0.311 USER MOD Single : A 1 THR N :NH3+ -177:sc= 1.13 (180deg=1.12) USER MOD Single : A 1 THR OG1 : rot 147:sc= 1.12 USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 2.24 (180deg=1.99) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.178 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 1.35 K(o=1.3,f=-7.9!) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 2.41 (180deg=2.21) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.659 K(o=0.66,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 153:sc= 1.16 (180deg=0.245) USER MOD Single : A 35 LYS NZ :NH3+ -127:sc= 2.2 (180deg=0.0624) USER MOD Single : A 39 HIS : no HD1:sc= -0.665 K(o=-0.67,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 1.729 0.381 0.697 1.00 1.00 N ATOM 2 CA THR A 1 2.310 0.463 -0.691 1.00 1.00 C ATOM 3 C THR A 1 2.239 1.866 -1.236 1.00 1.00 C ATOM 4 O THR A 1 1.650 2.751 -0.625 1.00 1.00 O ATOM 5 CB THR A 1 1.651 -0.533 -1.650 1.00 1.00 C ATOM 6 OG1 THR A 1 0.241 -0.521 -1.515 1.00 1.00 O ATOM 7 CG2 THR A 1 2.111 -1.955 -1.298 1.00 1.00 C ATOM 0 H1 THR A 1 1.839 -0.586 1.063 1.00 1.00 H new ATOM 0 H2 THR A 1 2.227 1.046 1.322 1.00 1.00 H new ATOM 0 H3 THR A 1 0.719 0.626 0.666 1.00 1.00 H new ATOM 0 HA THR A 1 3.361 0.187 -0.610 1.00 1.00 H new ATOM 0 HB THR A 1 1.934 -0.248 -2.663 1.00 1.00 H new ATOM 0 HG1 THR A 1 -0.172 -0.701 -2.385 1.00 1.00 H new ATOM 0 HG21 THR A 1 1.644 -2.667 -1.978 1.00 1.00 H new ATOM 0 HG22 THR A 1 3.195 -2.020 -1.392 1.00 1.00 H new ATOM 0 HG23 THR A 1 1.821 -2.188 -0.274 1.00 1.00 H new ATOM 17 N VAL A 2 2.894 2.130 -2.372 1.00 1.00 N ATOM 18 CA VAL A 2 2.993 3.418 -2.996 1.00 1.00 C ATOM 19 C VAL A 2 2.946 3.012 -4.439 1.00 1.00 C ATOM 20 O VAL A 2 3.521 2.000 -4.825 1.00 1.00 O ATOM 21 CB VAL A 2 4.305 4.159 -2.722 1.00 1.00 C ATOM 22 CG1 VAL A 2 4.335 5.516 -3.455 1.00 1.00 C ATOM 23 CG2 VAL A 2 4.486 4.384 -1.208 1.00 1.00 C ATOM 0 H VAL A 2 3.387 1.404 -2.892 1.00 1.00 H new ATOM 0 HA VAL A 2 2.228 4.110 -2.644 1.00 1.00 H new ATOM 0 HB VAL A 2 5.123 3.543 -3.095 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.277 6.023 -3.244 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.244 5.352 -4.529 1.00 1.00 H new ATOM 0 HG13 VAL A 2 3.506 6.134 -3.111 1.00 1.00 H new ATOM 0 HG21 VAL A 2 5.423 4.912 -1.028 1.00 1.00 H new ATOM 0 HG22 VAL A 2 3.656 4.978 -0.827 1.00 1.00 H new ATOM 0 HG23 VAL A 2 4.508 3.421 -0.697 1.00 1.00 H new ATOM 33 N ILE A 3 2.199 3.763 -5.231 1.00 1.00 N ATOM 34 CA ILE A 3 2.094 3.755 -6.636 1.00 1.00 C ATOM 35 C ILE A 3 2.316 5.202 -6.994 1.00 1.00 C ATOM 36 O ILE A 3 2.083 6.114 -6.199 1.00 1.00 O ATOM 37 CB ILE A 3 0.692 3.385 -7.108 1.00 1.00 C ATOM 38 CG1 ILE A 3 -0.308 3.151 -5.953 1.00 1.00 C ATOM 39 CG2 ILE A 3 0.857 2.150 -8.006 1.00 1.00 C ATOM 40 CD1 ILE A 3 -1.725 2.868 -6.465 1.00 1.00 C ATOM 0 H ILE A 3 1.586 4.472 -4.829 1.00 1.00 H new ATOM 0 HA ILE A 3 2.785 3.039 -7.082 1.00 1.00 H new ATOM 0 HB ILE A 3 0.249 4.216 -7.658 1.00 1.00 H new ATOM 0 HG12 ILE A 3 0.031 2.313 -5.345 1.00 1.00 H new ATOM 0 HG13 ILE A 3 -0.325 4.028 -5.306 1.00 1.00 H new ATOM 0 HG21 ILE A 3 -0.119 1.836 -8.376 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.503 2.397 -8.849 1.00 1.00 H new ATOM 0 HG23 ILE A 3 1.305 1.339 -7.431 1.00 1.00 H new ATOM 0 HD11 ILE A 3 -2.393 2.710 -5.618 1.00 1.00 H new ATOM 0 HD12 ILE A 3 -2.077 3.717 -7.051 1.00 1.00 H new ATOM 0 HD13 ILE A 3 -1.714 1.975 -7.090 1.00 1.00 H new ATOM 52 N ASP A 4 2.688 5.434 -8.248 1.00 1.00 N ATOM 53 CA ASP A 4 2.835 6.718 -8.881 1.00 1.00 C ATOM 54 C ASP A 4 1.528 7.155 -9.537 1.00 1.00 C ATOM 55 O ASP A 4 1.446 7.664 -10.660 1.00 1.00 O ATOM 56 CB ASP A 4 4.073 6.744 -9.819 1.00 1.00 C ATOM 57 CG ASP A 4 4.774 8.080 -9.742 1.00 1.00 C ATOM 58 OD1 ASP A 4 4.301 9.087 -10.331 1.00 1.00 O ATOM 59 OD2 ASP A 4 5.815 8.167 -9.050 1.00 1.00 O ATOM 0 H ASP A 4 2.908 4.668 -8.885 1.00 1.00 H new ATOM 0 HA ASP A 4 3.042 7.472 -8.121 1.00 1.00 H new ATOM 0 HB2 ASP A 4 4.764 5.949 -9.539 1.00 1.00 H new ATOM 0 HB3 ASP A 4 3.762 6.550 -10.845 1.00 1.00 H new ATOM 64 N VAL A 5 0.454 6.995 -8.755 1.00 1.00 N ATOM 65 CA VAL A 5 -0.839 7.580 -8.970 1.00 1.00 C ATOM 66 C VAL A 5 -0.749 8.940 -8.325 1.00 1.00 C ATOM 67 O VAL A 5 -0.258 9.076 -7.204 1.00 1.00 O ATOM 68 CB VAL A 5 -1.980 6.749 -8.391 1.00 1.00 C ATOM 69 CG1 VAL A 5 -3.303 7.543 -8.332 1.00 1.00 C ATOM 70 CG2 VAL A 5 -2.151 5.499 -9.276 1.00 1.00 C ATOM 0 H VAL A 5 0.484 6.419 -7.914 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.075 7.636 -10.033 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.734 6.472 -7.366 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -4.087 6.912 -7.913 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -3.171 8.424 -7.703 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -3.586 7.854 -9.338 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -2.962 4.885 -8.885 1.00 1.00 H new ATOM 0 HG22 VAL A 5 -2.386 5.804 -10.296 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -1.226 4.923 -9.274 1.00 1.00 H new ATOM 80 N LYS A 6 -1.120 9.991 -9.068 1.00 1.00 N ATOM 81 CA LYS A 6 -0.767 11.348 -8.726 1.00 1.00 C ATOM 82 C LYS A 6 -2.016 12.118 -8.396 1.00 1.00 C ATOM 83 O LYS A 6 -3.050 11.984 -9.049 1.00 1.00 O ATOM 84 CB LYS A 6 0.044 12.034 -9.846 1.00 1.00 C ATOM 85 CG LYS A 6 0.891 11.023 -10.647 1.00 1.00 C ATOM 86 CD LYS A 6 1.880 11.651 -11.640 1.00 1.00 C ATOM 87 CE LYS A 6 2.266 10.724 -12.805 1.00 1.00 C ATOM 88 NZ LYS A 6 2.696 9.398 -12.332 1.00 1.00 N ATOM 0 H LYS A 6 -1.673 9.909 -9.921 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.119 11.329 -7.850 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.637 12.552 -10.521 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.697 12.790 -9.410 1.00 1.00 H new ATOM 0 HG2 LYS A 6 1.448 10.402 -9.946 1.00 1.00 H new ATOM 0 HG3 LYS A 6 0.219 10.362 -11.195 1.00 1.00 H new ATOM 0 HD2 LYS A 6 1.443 12.564 -12.044 1.00 1.00 H new ATOM 0 HD3 LYS A 6 2.784 11.940 -11.104 1.00 1.00 H new ATOM 0 HE2 LYS A 6 1.415 10.611 -13.477 1.00 1.00 H new ATOM 0 HE3 LYS A 6 3.069 11.182 -13.382 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 3.028 8.832 -13.139 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 3.469 9.508 -11.645 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.895 8.915 -11.877 1.00 1.00 H new ATOM 102 N CYS A 7 -1.959 12.899 -7.318 1.00 1.00 N ATOM 103 CA CYS A 7 -3.152 13.415 -6.704 1.00 1.00 C ATOM 104 C CYS A 7 -3.012 14.747 -6.013 1.00 1.00 C ATOM 105 O CYS A 7 -1.940 15.195 -5.619 1.00 1.00 O ATOM 106 CB CYS A 7 -3.668 12.399 -5.657 1.00 1.00 C ATOM 107 SG CYS A 7 -2.369 11.692 -4.589 1.00 1.00 S ATOM 0 H CYS A 7 -1.092 13.181 -6.861 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.842 13.569 -7.533 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -4.411 12.889 -5.028 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -4.176 11.587 -6.177 1.00 1.00 H new ATOM 112 N THR A 8 -4.180 15.368 -5.799 1.00 1.00 N ATOM 113 CA THR A 8 -4.408 16.389 -4.789 1.00 1.00 C ATOM 114 C THR A 8 -5.239 15.817 -3.657 1.00 1.00 C ATOM 115 O THR A 8 -5.158 16.223 -2.503 1.00 1.00 O ATOM 116 CB THR A 8 -5.015 17.673 -5.368 1.00 1.00 C ATOM 117 OG1 THR A 8 -5.271 18.669 -4.387 1.00 1.00 O ATOM 118 CG2 THR A 8 -6.351 17.407 -6.079 1.00 1.00 C ATOM 0 H THR A 8 -5.015 15.160 -6.347 1.00 1.00 H new ATOM 0 HA THR A 8 -3.439 16.687 -4.388 1.00 1.00 H new ATOM 0 HB THR A 8 -4.259 18.031 -6.067 1.00 1.00 H new ATOM 0 HG1 THR A 8 -5.655 19.461 -4.818 1.00 1.00 H new ATOM 0 HG21 THR A 8 -6.746 18.343 -6.474 1.00 1.00 H new ATOM 0 HG22 THR A 8 -6.194 16.705 -6.898 1.00 1.00 H new ATOM 0 HG23 THR A 8 -7.063 16.984 -5.370 1.00 1.00 H new ATOM 126 N SER A 9 -6.040 14.791 -3.963 1.00 1.00 N ATOM 127 CA SER A 9 -7.019 14.231 -3.041 1.00 1.00 C ATOM 128 C SER A 9 -6.733 12.776 -2.747 1.00 1.00 C ATOM 129 O SER A 9 -6.337 12.047 -3.658 1.00 1.00 O ATOM 130 CB SER A 9 -8.460 14.270 -3.624 1.00 1.00 C ATOM 131 OG SER A 9 -9.465 13.980 -2.644 1.00 1.00 O ATOM 0 H SER A 9 -6.022 14.324 -4.870 1.00 1.00 H new ATOM 0 HA SER A 9 -6.947 14.842 -2.142 1.00 1.00 H new ATOM 0 HB2 SER A 9 -8.648 15.256 -4.050 1.00 1.00 H new ATOM 0 HB3 SER A 9 -8.536 13.551 -4.440 1.00 1.00 H new ATOM 0 HG SER A 9 -10.351 14.019 -3.062 1.00 1.00 H new ATOM 137 N PRO A 10 -6.991 12.238 -1.555 1.00 1.00 N ATOM 138 CA PRO A 10 -7.008 10.795 -1.345 1.00 1.00 C ATOM 139 C PRO A 10 -8.118 10.108 -2.107 1.00 1.00 C ATOM 140 O PRO A 10 -8.043 8.907 -2.343 1.00 1.00 O ATOM 141 CB PRO A 10 -7.246 10.665 0.154 1.00 1.00 C ATOM 142 CG PRO A 10 -7.975 11.947 0.559 1.00 1.00 C ATOM 143 CD PRO A 10 -7.308 12.984 -0.331 1.00 1.00 C ATOM 0 HA PRO A 10 -6.089 10.325 -1.696 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -7.845 9.783 0.382 1.00 1.00 H new ATOM 0 HB3 PRO A 10 -6.305 10.560 0.694 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -9.048 11.882 0.376 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -7.845 12.173 1.617 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -7.972 13.824 -0.534 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -6.410 13.392 0.133 1.00 1.00 H new ATOM 151 N LYS A 11 -9.160 10.842 -2.533 1.00 1.00 N ATOM 152 CA LYS A 11 -10.261 10.257 -3.289 1.00 1.00 C ATOM 153 C LYS A 11 -9.802 9.598 -4.583 1.00 1.00 C ATOM 154 O LYS A 11 -10.186 8.476 -4.910 1.00 1.00 O ATOM 155 CB LYS A 11 -11.398 11.271 -3.575 1.00 1.00 C ATOM 156 CG LYS A 11 -12.202 11.665 -2.322 1.00 1.00 C ATOM 157 CD LYS A 11 -13.335 12.651 -2.664 1.00 1.00 C ATOM 158 CE LYS A 11 -14.225 13.073 -1.486 1.00 1.00 C ATOM 159 NZ LYS A 11 -15.041 11.933 -1.005 1.00 1.00 N ATOM 0 H LYS A 11 -9.255 11.843 -2.362 1.00 1.00 H new ATOM 0 HA LYS A 11 -10.665 9.477 -2.643 1.00 1.00 H new ATOM 0 HB2 LYS A 11 -10.969 12.169 -4.019 1.00 1.00 H new ATOM 0 HB3 LYS A 11 -12.077 10.844 -4.313 1.00 1.00 H new ATOM 0 HG2 LYS A 11 -12.623 10.771 -1.863 1.00 1.00 H new ATOM 0 HG3 LYS A 11 -11.535 12.116 -1.588 1.00 1.00 H new ATOM 0 HD2 LYS A 11 -12.893 13.546 -3.102 1.00 1.00 H new ATOM 0 HD3 LYS A 11 -13.966 12.200 -3.430 1.00 1.00 H new ATOM 0 HE2 LYS A 11 -13.605 13.450 -0.673 1.00 1.00 H new ATOM 0 HE3 LYS A 11 -14.879 13.889 -1.793 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 -15.634 12.242 -0.209 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 -15.648 11.591 -1.777 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -14.414 11.165 -0.691 1.00 1.00 H new ATOM 173 N GLN A 12 -8.870 10.265 -5.275 1.00 1.00 N ATOM 174 CA GLN A 12 -8.214 9.809 -6.489 1.00 1.00 C ATOM 175 C GLN A 12 -7.420 8.529 -6.314 1.00 1.00 C ATOM 176 O GLN A 12 -7.159 7.789 -7.260 1.00 1.00 O ATOM 177 CB GLN A 12 -7.236 10.894 -6.999 1.00 1.00 C ATOM 178 CG GLN A 12 -7.912 12.228 -7.387 1.00 1.00 C ATOM 179 CD GLN A 12 -6.853 13.288 -7.668 1.00 1.00 C ATOM 180 OE1 GLN A 12 -6.457 14.040 -6.771 1.00 1.00 O ATOM 181 NE2 GLN A 12 -6.350 13.341 -8.918 1.00 1.00 N ATOM 0 H GLN A 12 -8.542 11.185 -4.981 1.00 1.00 H new ATOM 0 HA GLN A 12 -9.018 9.614 -7.198 1.00 1.00 H new ATOM 0 HB2 GLN A 12 -6.492 11.088 -6.226 1.00 1.00 H new ATOM 0 HB3 GLN A 12 -6.701 10.506 -7.866 1.00 1.00 H new ATOM 0 HG2 GLN A 12 -8.538 12.085 -8.268 1.00 1.00 H new ATOM 0 HG3 GLN A 12 -8.567 12.561 -6.582 1.00 1.00 H new ATOM 0 HE21 GLN A 12 -6.699 12.706 -9.636 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -5.620 14.016 -9.146 1.00 1.00 H new ATOM 190 N CYS A 13 -7.033 8.233 -5.073 1.00 1.00 N ATOM 191 CA CYS A 13 -6.277 7.075 -4.727 1.00 1.00 C ATOM 192 C CYS A 13 -7.166 5.913 -4.353 1.00 1.00 C ATOM 193 O CYS A 13 -6.714 4.772 -4.330 1.00 1.00 O ATOM 194 CB CYS A 13 -5.390 7.458 -3.549 1.00 1.00 C ATOM 195 SG CYS A 13 -3.782 8.050 -4.074 1.00 1.00 S ATOM 0 H CYS A 13 -7.254 8.824 -4.271 1.00 1.00 H new ATOM 0 HA CYS A 13 -5.686 6.751 -5.584 1.00 1.00 H new ATOM 0 HB2 CYS A 13 -5.885 8.230 -2.960 1.00 1.00 H new ATOM 0 HB3 CYS A 13 -5.262 6.594 -2.897 1.00 1.00 H new ATOM 200 N LEU A 14 -8.464 6.143 -4.062 1.00 1.00 N ATOM 201 CA LEU A 14 -9.308 5.090 -3.540 1.00 1.00 C ATOM 202 C LEU A 14 -9.575 3.957 -4.532 1.00 1.00 C ATOM 203 O LEU A 14 -9.318 2.809 -4.159 1.00 1.00 O ATOM 204 CB LEU A 14 -10.598 5.673 -2.906 1.00 1.00 C ATOM 205 CG LEU A 14 -11.396 4.684 -2.031 1.00 1.00 C ATOM 206 CD1 LEU A 14 -10.622 4.284 -0.763 1.00 1.00 C ATOM 207 CD2 LEU A 14 -12.752 5.290 -1.644 1.00 1.00 C ATOM 0 H LEU A 14 -8.930 7.042 -4.184 1.00 1.00 H new ATOM 0 HA LEU A 14 -8.745 4.607 -2.741 1.00 1.00 H new ATOM 0 HB2 LEU A 14 -10.328 6.537 -2.299 1.00 1.00 H new ATOM 0 HB3 LEU A 14 -11.246 6.034 -3.704 1.00 1.00 H new ATOM 0 HG LEU A 14 -11.555 3.782 -2.623 1.00 1.00 H new ATOM 0 HD11 LEU A 14 -11.220 3.587 -0.176 1.00 1.00 H new ATOM 0 HD12 LEU A 14 -9.683 3.808 -1.045 1.00 1.00 H new ATOM 0 HD13 LEU A 14 -10.414 5.173 -0.168 1.00 1.00 H new ATOM 0 HD21 LEU A 14 -13.304 4.581 -1.027 1.00 1.00 H new ATOM 0 HD22 LEU A 14 -12.592 6.211 -1.084 1.00 1.00 H new ATOM 0 HD23 LEU A 14 -13.324 5.508 -2.546 1.00 1.00 H new ATOM 219 N PRO A 15 -10.022 4.144 -5.777 1.00 1.00 N ATOM 220 CA PRO A 15 -10.136 3.039 -6.719 1.00 1.00 C ATOM 221 C PRO A 15 -8.816 2.353 -7.101 1.00 1.00 C ATOM 222 O PRO A 15 -8.924 1.136 -7.226 1.00 1.00 O ATOM 223 CB PRO A 15 -10.932 3.612 -7.905 1.00 1.00 C ATOM 224 CG PRO A 15 -10.780 5.139 -7.831 1.00 1.00 C ATOM 225 CD PRO A 15 -10.392 5.436 -6.378 1.00 1.00 C ATOM 0 HA PRO A 15 -10.654 2.197 -6.260 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -10.549 3.229 -8.851 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -11.981 3.323 -7.845 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -10.015 5.492 -8.523 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -11.710 5.640 -8.100 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -9.559 6.138 -6.334 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -11.223 5.892 -5.839 1.00 1.00 H new ATOM 233 N PRO A 16 -7.602 2.894 -7.292 1.00 1.00 N ATOM 234 CA PRO A 16 -6.424 2.057 -7.493 1.00 1.00 C ATOM 235 C PRO A 16 -5.998 1.328 -6.251 1.00 1.00 C ATOM 236 O PRO A 16 -5.663 0.146 -6.311 1.00 1.00 O ATOM 237 CB PRO A 16 -5.325 3.015 -7.981 1.00 1.00 C ATOM 238 CG PRO A 16 -5.816 4.416 -7.623 1.00 1.00 C ATOM 239 CD PRO A 16 -7.336 4.284 -7.652 1.00 1.00 C ATOM 0 HA PRO A 16 -6.636 1.266 -8.213 1.00 1.00 H new ATOM 0 HB2 PRO A 16 -4.372 2.798 -7.498 1.00 1.00 H new ATOM 0 HB3 PRO A 16 -5.168 2.917 -9.055 1.00 1.00 H new ATOM 0 HG2 PRO A 16 -5.460 4.727 -6.641 1.00 1.00 H new ATOM 0 HG3 PRO A 16 -5.465 5.159 -8.339 1.00 1.00 H new ATOM 0 HD2 PRO A 16 -7.805 4.971 -6.948 1.00 1.00 H new ATOM 0 HD3 PRO A 16 -7.734 4.519 -8.639 1.00 1.00 H new ATOM 247 N CYS A 17 -6.002 1.980 -5.083 1.00 1.00 N ATOM 248 CA CYS A 17 -5.590 1.358 -3.850 1.00 1.00 C ATOM 249 C CYS A 17 -6.442 0.148 -3.544 1.00 1.00 C ATOM 250 O CYS A 17 -5.956 -0.939 -3.294 1.00 1.00 O ATOM 251 CB CYS A 17 -5.620 2.289 -2.614 1.00 1.00 C ATOM 252 SG CYS A 17 -4.351 3.596 -2.604 1.00 1.00 S ATOM 0 H CYS A 17 -6.293 2.952 -4.981 1.00 1.00 H new ATOM 0 HA CYS A 17 -4.551 1.080 -4.024 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -6.603 2.757 -2.554 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -5.501 1.681 -1.717 1.00 1.00 H new ATOM 257 N LYS A 18 -7.766 0.313 -3.637 1.00 1.00 N ATOM 258 CA LYS A 18 -8.691 -0.780 -3.468 1.00 1.00 C ATOM 259 C LYS A 18 -8.728 -1.813 -4.572 1.00 1.00 C ATOM 260 O LYS A 18 -9.354 -2.857 -4.434 1.00 1.00 O ATOM 261 CB LYS A 18 -10.110 -0.281 -3.142 1.00 1.00 C ATOM 262 CG LYS A 18 -10.158 0.530 -1.841 1.00 1.00 C ATOM 263 CD LYS A 18 -11.520 0.421 -1.145 1.00 1.00 C ATOM 264 CE LYS A 18 -11.695 -0.886 -0.381 1.00 1.00 C ATOM 265 NZ LYS A 18 -11.097 -0.806 0.957 1.00 1.00 N ATOM 0 H LYS A 18 -8.211 1.210 -3.831 1.00 1.00 H new ATOM 0 HA LYS A 18 -8.281 -1.317 -2.613 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -10.474 0.334 -3.965 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -10.783 -1.135 -3.060 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -9.377 0.179 -1.166 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -9.945 1.577 -2.058 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -11.638 1.257 -0.456 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -12.311 0.509 -1.890 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -12.756 -1.120 -0.294 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -11.234 -1.701 -0.940 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -10.971 -1.765 1.339 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -10.173 -0.333 0.896 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -11.723 -0.263 1.585 1.00 1.00 H new ATOM 279 N ALA A 19 -8.064 -1.543 -5.700 1.00 1.00 N ATOM 280 CA ALA A 19 -7.875 -2.507 -6.756 1.00 1.00 C ATOM 281 C ALA A 19 -6.881 -3.569 -6.388 1.00 1.00 C ATOM 282 O ALA A 19 -7.167 -4.728 -6.107 1.00 1.00 O ATOM 283 CB ALA A 19 -7.363 -1.808 -8.020 1.00 1.00 C ATOM 0 H ALA A 19 -7.643 -0.635 -5.895 1.00 1.00 H new ATOM 0 HA ALA A 19 -8.845 -2.974 -6.927 1.00 1.00 H new ATOM 0 HB1 ALA A 19 -7.223 -2.544 -8.812 1.00 1.00 H new ATOM 0 HB2 ALA A 19 -8.089 -1.062 -8.342 1.00 1.00 H new ATOM 0 HB3 ALA A 19 -6.412 -1.320 -7.806 1.00 1.00 H new ATOM 289 N GLN A 20 -5.625 -3.102 -6.428 1.00 1.00 N ATOM 290 CA GLN A 20 -4.419 -3.871 -6.445 1.00 1.00 C ATOM 291 C GLN A 20 -4.179 -4.481 -5.096 1.00 1.00 C ATOM 292 O GLN A 20 -3.645 -5.576 -4.938 1.00 1.00 O ATOM 293 CB GLN A 20 -3.195 -2.989 -6.805 1.00 1.00 C ATOM 294 CG GLN A 20 -3.339 -2.197 -8.125 1.00 1.00 C ATOM 295 CD GLN A 20 -2.031 -1.495 -8.483 1.00 1.00 C ATOM 296 OE1 GLN A 20 -1.833 -0.304 -8.256 1.00 1.00 O ATOM 297 NE2 GLN A 20 -1.083 -2.259 -9.071 1.00 1.00 N ATOM 0 H GLN A 20 -5.436 -2.100 -6.450 1.00 1.00 H new ATOM 0 HA GLN A 20 -4.537 -4.648 -7.200 1.00 1.00 H new ATOM 0 HB2 GLN A 20 -3.019 -2.285 -5.992 1.00 1.00 H new ATOM 0 HB3 GLN A 20 -2.312 -3.625 -6.873 1.00 1.00 H new ATOM 0 HG2 GLN A 20 -3.626 -2.873 -8.930 1.00 1.00 H new ATOM 0 HG3 GLN A 20 -4.137 -1.461 -8.027 1.00 1.00 H new ATOM 0 HE21 GLN A 20 -1.264 -3.246 -9.252 1.00 1.00 H new ATOM 0 HE22 GLN A 20 -0.187 -1.848 -9.333 1.00 1.00 H new ATOM 306 N PHE A 21 -4.564 -3.707 -4.075 1.00 1.00 N ATOM 307 CA PHE A 21 -4.329 -4.023 -2.706 1.00 1.00 C ATOM 308 C PHE A 21 -5.631 -4.432 -2.019 1.00 1.00 C ATOM 309 O PHE A 21 -5.649 -4.952 -0.905 1.00 1.00 O ATOM 310 CB PHE A 21 -3.662 -2.778 -2.087 1.00 1.00 C ATOM 311 CG PHE A 21 -2.434 -2.351 -2.862 1.00 1.00 C ATOM 312 CD1 PHE A 21 -1.371 -3.239 -3.105 1.00 1.00 C ATOM 313 CD2 PHE A 21 -2.395 -1.078 -3.453 1.00 1.00 C ATOM 314 CE1 PHE A 21 -0.317 -2.875 -3.957 1.00 1.00 C ATOM 315 CE2 PHE A 21 -1.345 -0.707 -4.302 1.00 1.00 C ATOM 316 CZ PHE A 21 -0.308 -1.610 -4.556 1.00 1.00 C ATOM 0 H PHE A 21 -5.059 -2.825 -4.207 1.00 1.00 H new ATOM 0 HA PHE A 21 -3.670 -4.882 -2.582 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -4.379 -1.957 -2.062 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.384 -2.991 -1.055 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -1.366 -4.210 -2.632 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -3.188 -0.373 -3.249 1.00 1.00 H new ATOM 0 HE1 PHE A 21 0.486 -3.570 -4.150 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.336 0.272 -4.758 1.00 1.00 H new ATOM 0 HZ PHE A 21 0.501 -1.331 -5.215 1.00 1.00 H new ATOM 326 N GLY A 22 -6.771 -4.257 -2.713 1.00 1.00 N ATOM 327 CA GLY A 22 -7.986 -5.008 -2.465 1.00 1.00 C ATOM 328 C GLY A 22 -8.980 -4.413 -1.506 1.00 1.00 C ATOM 329 O GLY A 22 -8.996 -3.234 -1.162 1.00 1.00 O ATOM 0 H GLY A 22 -6.861 -3.578 -3.469 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -8.489 -5.162 -3.420 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.704 -5.992 -2.091 1.00 1.00 H new ATOM 333 N ILE A 23 -9.891 -5.266 -1.005 1.00 1.00 N ATOM 334 CA ILE A 23 -11.080 -4.889 -0.277 1.00 1.00 C ATOM 335 C ILE A 23 -10.769 -4.305 1.077 1.00 1.00 C ATOM 336 O ILE A 23 -11.458 -3.429 1.597 1.00 1.00 O ATOM 337 CB ILE A 23 -12.006 -6.101 -0.183 1.00 1.00 C ATOM 338 CG1 ILE A 23 -13.345 -5.717 0.463 1.00 1.00 C ATOM 339 CG2 ILE A 23 -11.320 -7.281 0.539 1.00 1.00 C ATOM 340 CD1 ILE A 23 -14.433 -6.788 0.321 1.00 1.00 C ATOM 0 H ILE A 23 -9.800 -6.276 -1.110 1.00 1.00 H new ATOM 0 HA ILE A 23 -11.586 -4.092 -0.822 1.00 1.00 H new ATOM 0 HB ILE A 23 -12.224 -6.442 -1.195 1.00 1.00 H new ATOM 0 HG12 ILE A 23 -13.182 -5.517 1.522 1.00 1.00 H new ATOM 0 HG13 ILE A 23 -13.701 -4.790 0.014 1.00 1.00 H new ATOM 0 HG21 ILE A 23 -12.007 -8.126 0.588 1.00 1.00 H new ATOM 0 HG22 ILE A 23 -10.425 -7.572 -0.010 1.00 1.00 H new ATOM 0 HG23 ILE A 23 -11.044 -6.979 1.549 1.00 1.00 H new ATOM 0 HD11 ILE A 23 -15.348 -6.443 0.802 1.00 1.00 H new ATOM 0 HD12 ILE A 23 -14.626 -6.973 -0.736 1.00 1.00 H new ATOM 0 HD13 ILE A 23 -14.099 -7.711 0.795 1.00 1.00 H new ATOM 352 N ARG A 24 -9.640 -4.719 1.660 1.00 1.00 N ATOM 353 CA ARG A 24 -9.157 -4.219 2.913 1.00 1.00 C ATOM 354 C ARG A 24 -8.491 -2.867 2.731 1.00 1.00 C ATOM 355 O ARG A 24 -8.551 -2.044 3.630 1.00 1.00 O ATOM 356 CB ARG A 24 -8.175 -5.254 3.518 1.00 1.00 C ATOM 357 CG ARG A 24 -7.432 -4.857 4.818 1.00 1.00 C ATOM 358 CD ARG A 24 -8.262 -4.638 6.096 1.00 1.00 C ATOM 359 NE ARG A 24 -8.946 -3.315 5.972 1.00 1.00 N ATOM 360 CZ ARG A 24 -9.393 -2.568 6.986 1.00 1.00 C ATOM 361 NH1 ARG A 24 -9.385 -2.995 8.238 1.00 1.00 N ATOM 362 NH2 ARG A 24 -9.779 -1.320 6.766 1.00 1.00 N ATOM 0 H ARG A 24 -9.035 -5.429 1.249 1.00 1.00 H new ATOM 0 HA ARG A 24 -9.992 -4.076 3.599 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -8.731 -6.171 3.714 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -7.427 -5.491 2.761 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -6.695 -5.632 5.029 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -6.881 -3.938 4.618 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -8.993 -5.437 6.219 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -7.620 -4.656 6.977 1.00 1.00 H new ATOM 0 HE ARG A 24 -9.084 -2.950 5.030 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -9.029 -3.925 8.457 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -9.735 -2.394 8.984 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -9.735 -0.931 5.824 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -10.121 -0.748 7.538 1.00 1.00 H new ATOM 376 N ALA A 25 -7.876 -2.587 1.572 1.00 1.00 N ATOM 377 CA ALA A 25 -6.943 -1.482 1.441 1.00 1.00 C ATOM 378 C ALA A 25 -7.509 -0.068 1.539 1.00 1.00 C ATOM 379 O ALA A 25 -8.673 0.192 1.230 1.00 1.00 O ATOM 380 CB ALA A 25 -6.167 -1.625 0.125 1.00 1.00 C ATOM 0 H ALA A 25 -8.016 -3.120 0.714 1.00 1.00 H new ATOM 0 HA ALA A 25 -6.307 -1.573 2.322 1.00 1.00 H new ATOM 0 HB1 ALA A 25 -5.466 -0.797 0.024 1.00 1.00 H new ATOM 0 HB2 ALA A 25 -5.618 -2.567 0.127 1.00 1.00 H new ATOM 0 HB3 ALA A 25 -6.865 -1.613 -0.712 1.00 1.00 H new ATOM 386 N GLY A 26 -6.660 0.875 1.962 1.00 1.00 N ATOM 387 CA GLY A 26 -6.991 2.271 2.177 1.00 1.00 C ATOM 388 C GLY A 26 -6.023 3.120 1.425 1.00 1.00 C ATOM 389 O GLY A 26 -5.125 2.621 0.755 1.00 1.00 O ATOM 0 H GLY A 26 -5.683 0.668 2.170 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -8.008 2.473 1.842 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -6.953 2.508 3.240 1.00 1.00 H new ATOM 393 N ALA A 27 -6.170 4.447 1.483 1.00 1.00 N ATOM 394 CA ALA A 27 -5.621 5.299 0.469 1.00 1.00 C ATOM 395 C ALA A 27 -5.363 6.690 1.004 1.00 1.00 C ATOM 396 O ALA A 27 -6.248 7.322 1.579 1.00 1.00 O ATOM 397 CB ALA A 27 -6.694 5.411 -0.623 1.00 1.00 C ATOM 0 H ALA A 27 -6.667 4.937 2.227 1.00 1.00 H new ATOM 0 HA ALA A 27 -4.679 4.887 0.108 1.00 1.00 H new ATOM 0 HB1 ALA A 27 -6.330 6.052 -1.426 1.00 1.00 H new ATOM 0 HB2 ALA A 27 -6.914 4.420 -1.020 1.00 1.00 H new ATOM 0 HB3 ALA A 27 -7.601 5.841 -0.199 1.00 1.00 H new ATOM 403 N LYS A 28 -4.139 7.214 0.829 1.00 1.00 N ATOM 404 CA LYS A 28 -3.829 8.602 1.105 1.00 1.00 C ATOM 405 C LYS A 28 -3.218 9.202 -0.111 1.00 1.00 C ATOM 406 O LYS A 28 -2.694 8.517 -0.984 1.00 1.00 O ATOM 407 CB LYS A 28 -2.817 8.790 2.280 1.00 1.00 C ATOM 408 CG LYS A 28 -3.388 9.336 3.604 1.00 1.00 C ATOM 409 CD LYS A 28 -4.789 8.791 3.898 1.00 1.00 C ATOM 410 CE LYS A 28 -5.242 8.819 5.363 1.00 1.00 C ATOM 411 NZ LYS A 28 -4.645 7.692 6.119 1.00 1.00 N ATOM 0 H LYS A 28 -3.343 6.674 0.490 1.00 1.00 H new ATOM 0 HA LYS A 28 -4.765 9.083 1.389 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -2.348 7.827 2.483 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -2.029 9.464 1.946 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -2.718 9.073 4.423 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -3.425 10.424 3.560 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -5.507 9.361 3.308 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -4.834 7.760 3.547 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -4.951 9.765 5.821 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -6.329 8.762 5.414 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -4.596 7.938 7.128 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -5.233 6.843 5.998 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -3.687 7.503 5.761 1.00 1.00 H new ATOM 425 N CYS A 29 -3.237 10.536 -0.141 1.00 1.00 N ATOM 426 CA CYS A 29 -2.374 11.311 -1.002 1.00 1.00 C ATOM 427 C CYS A 29 -1.327 11.985 -0.136 1.00 1.00 C ATOM 428 O CYS A 29 -1.637 12.519 0.915 1.00 1.00 O ATOM 429 CB CYS A 29 -3.156 12.392 -1.778 1.00 1.00 C ATOM 430 SG CYS A 29 -2.161 13.082 -3.133 1.00 1.00 S ATOM 0 H CYS A 29 -3.858 11.101 0.438 1.00 1.00 H new ATOM 0 HA CYS A 29 -1.919 10.642 -1.732 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -4.073 11.962 -2.180 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.450 13.190 -1.097 1.00 1.00 H new ATOM 435 N MET A 30 -0.053 11.959 -0.555 1.00 1.00 N ATOM 436 CA MET A 30 0.989 12.699 0.096 1.00 1.00 C ATOM 437 C MET A 30 2.114 12.944 -0.873 1.00 1.00 C ATOM 438 O MET A 30 2.478 12.074 -1.669 1.00 1.00 O ATOM 439 CB MET A 30 1.537 11.918 1.298 1.00 1.00 C ATOM 440 CG MET A 30 2.531 12.662 2.208 1.00 1.00 C ATOM 441 SD MET A 30 3.175 11.591 3.523 1.00 1.00 S ATOM 442 CE MET A 30 4.217 12.879 4.265 1.00 1.00 C ATOM 0 H MET A 30 0.264 11.417 -1.359 1.00 1.00 H new ATOM 0 HA MET A 30 0.574 13.646 0.441 1.00 1.00 H new ATOM 0 HB2 MET A 30 0.693 11.595 1.908 1.00 1.00 H new ATOM 0 HB3 MET A 30 2.025 11.017 0.925 1.00 1.00 H new ATOM 0 HG2 MET A 30 3.360 13.040 1.609 1.00 1.00 H new ATOM 0 HG3 MET A 30 2.039 13.527 2.653 1.00 1.00 H new ATOM 0 HE1 MET A 30 4.744 12.469 5.127 1.00 1.00 H new ATOM 0 HE2 MET A 30 4.941 13.229 3.530 1.00 1.00 H new ATOM 0 HE3 MET A 30 3.592 13.713 4.585 1.00 1.00 H new ATOM 452 N ASN A 31 2.674 14.166 -0.847 1.00 1.00 N ATOM 453 CA ASN A 31 3.738 14.647 -1.722 1.00 1.00 C ATOM 454 C ASN A 31 3.281 14.625 -3.180 1.00 1.00 C ATOM 455 O ASN A 31 4.038 14.364 -4.112 1.00 1.00 O ATOM 456 CB ASN A 31 5.052 13.860 -1.464 1.00 1.00 C ATOM 457 CG ASN A 31 6.311 14.682 -1.732 1.00 1.00 C ATOM 458 OD1 ASN A 31 7.075 14.944 -0.807 1.00 1.00 O ATOM 459 ND2 ASN A 31 6.545 15.099 -2.989 1.00 1.00 N ATOM 0 H ASN A 31 2.376 14.875 -0.178 1.00 1.00 H new ATOM 0 HA ASN A 31 3.961 15.689 -1.491 1.00 1.00 H new ATOM 0 HB2 ASN A 31 5.064 13.516 -0.430 1.00 1.00 H new ATOM 0 HB3 ASN A 31 5.065 12.972 -2.095 1.00 1.00 H new ATOM 0 HD21 ASN A 31 7.378 15.650 -3.197 1.00 1.00 H new ATOM 0 HD22 ASN A 31 5.890 14.864 -3.735 1.00 1.00 H new ATOM 466 N GLY A 32 1.969 14.858 -3.365 1.00 1.00 N ATOM 467 CA GLY A 32 1.292 14.799 -4.656 1.00 1.00 C ATOM 468 C GLY A 32 1.104 13.415 -5.232 1.00 1.00 C ATOM 469 O GLY A 32 0.709 13.278 -6.385 1.00 1.00 O ATOM 0 H GLY A 32 1.342 15.098 -2.597 1.00 1.00 H new ATOM 0 HA2 GLY A 32 0.313 15.267 -4.554 1.00 1.00 H new ATOM 0 HA3 GLY A 32 1.858 15.397 -5.371 1.00 1.00 H new ATOM 473 N LYS A 33 1.393 12.328 -4.484 1.00 1.00 N ATOM 474 CA LYS A 33 1.276 10.999 -5.026 1.00 1.00 C ATOM 475 C LYS A 33 0.712 10.079 -3.966 1.00 1.00 C ATOM 476 O LYS A 33 0.677 10.373 -2.771 1.00 1.00 O ATOM 477 CB LYS A 33 2.648 10.432 -5.493 1.00 1.00 C ATOM 478 CG LYS A 33 3.329 11.258 -6.598 1.00 1.00 C ATOM 479 CD LYS A 33 4.652 10.626 -7.055 1.00 1.00 C ATOM 480 CE LYS A 33 5.324 11.383 -8.209 1.00 1.00 C ATOM 481 NZ LYS A 33 6.499 10.629 -8.685 1.00 1.00 N ATOM 0 H LYS A 33 1.705 12.366 -3.514 1.00 1.00 H new ATOM 0 HA LYS A 33 0.618 11.054 -5.893 1.00 1.00 H new ATOM 0 HB2 LYS A 33 3.316 10.375 -4.634 1.00 1.00 H new ATOM 0 HB3 LYS A 33 2.504 9.413 -5.853 1.00 1.00 H new ATOM 0 HG2 LYS A 33 2.656 11.347 -7.451 1.00 1.00 H new ATOM 0 HG3 LYS A 33 3.516 12.268 -6.233 1.00 1.00 H new ATOM 0 HD2 LYS A 33 5.338 10.586 -6.209 1.00 1.00 H new ATOM 0 HD3 LYS A 33 4.467 9.597 -7.364 1.00 1.00 H new ATOM 0 HE2 LYS A 33 4.615 11.523 -9.025 1.00 1.00 H new ATOM 0 HE3 LYS A 33 5.628 12.376 -7.877 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 6.674 10.854 -9.685 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 7.332 10.891 -8.120 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 6.321 9.609 -8.586 1.00 1.00 H new ATOM 495 N CYS A 34 0.254 8.905 -4.384 1.00 1.00 N ATOM 496 CA CYS A 34 -0.522 8.012 -3.562 1.00 1.00 C ATOM 497 C CYS A 34 0.194 7.333 -2.423 1.00 1.00 C ATOM 498 O CYS A 34 1.423 7.260 -2.396 1.00 1.00 O ATOM 499 CB CYS A 34 -1.112 6.916 -4.453 1.00 1.00 C ATOM 500 SG CYS A 34 -2.725 6.336 -3.930 1.00 1.00 S ATOM 0 H CYS A 34 0.420 8.549 -5.325 1.00 1.00 H new ATOM 0 HA CYS A 34 -1.264 8.658 -3.093 1.00 1.00 H new ATOM 0 HB2 CYS A 34 -1.187 7.293 -5.473 1.00 1.00 H new ATOM 0 HB3 CYS A 34 -0.424 6.071 -4.475 1.00 1.00 H new ATOM 505 N LYS A 35 -0.558 6.825 -1.441 1.00 1.00 N ATOM 506 CA LYS A 35 -0.039 6.144 -0.283 1.00 1.00 C ATOM 507 C LYS A 35 -1.103 5.156 0.139 1.00 1.00 C ATOM 508 O LYS A 35 -1.921 5.426 1.015 1.00 1.00 O ATOM 509 CB LYS A 35 0.282 7.085 0.911 1.00 1.00 C ATOM 510 CG LYS A 35 1.273 8.239 0.655 1.00 1.00 C ATOM 511 CD LYS A 35 2.718 7.782 0.386 1.00 1.00 C ATOM 512 CE LYS A 35 3.631 8.845 -0.235 1.00 1.00 C ATOM 513 NZ LYS A 35 3.101 9.261 -1.551 1.00 1.00 N ATOM 0 H LYS A 35 -1.576 6.886 -1.444 1.00 1.00 H new ATOM 0 HA LYS A 35 0.907 5.675 -0.552 1.00 1.00 H new ATOM 0 HB2 LYS A 35 -0.655 7.517 1.262 1.00 1.00 H new ATOM 0 HB3 LYS A 35 0.676 6.476 1.724 1.00 1.00 H new ATOM 0 HG2 LYS A 35 0.923 8.821 -0.198 1.00 1.00 H new ATOM 0 HG3 LYS A 35 1.269 8.905 1.518 1.00 1.00 H new ATOM 0 HD2 LYS A 35 3.159 7.451 1.326 1.00 1.00 H new ATOM 0 HD3 LYS A 35 2.692 6.916 -0.276 1.00 1.00 H new ATOM 0 HE2 LYS A 35 3.701 9.708 0.427 1.00 1.00 H new ATOM 0 HE3 LYS A 35 4.640 8.448 -0.349 1.00 1.00 H new ATOM 0 HZ1 LYS A 35 3.847 9.171 -2.270 1.00 1.00 H new ATOM 0 HZ2 LYS A 35 2.297 8.654 -1.809 1.00 1.00 H new ATOM 0 HZ3 LYS A 35 2.786 10.251 -1.501 1.00 1.00 H new ATOM 527 N CYS A 36 -1.153 3.989 -0.499 1.00 1.00 N ATOM 528 CA CYS A 36 -2.059 2.929 -0.179 1.00 1.00 C ATOM 529 C CYS A 36 -1.696 2.161 1.077 1.00 1.00 C ATOM 530 O CYS A 36 -0.568 1.689 1.257 1.00 1.00 O ATOM 531 CB CYS A 36 -2.108 1.950 -1.349 1.00 1.00 C ATOM 532 SG CYS A 36 -2.578 2.676 -2.940 1.00 1.00 S ATOM 0 H CYS A 36 -0.535 3.764 -1.278 1.00 1.00 H new ATOM 0 HA CYS A 36 -3.026 3.397 0.007 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -1.128 1.485 -1.455 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -2.813 1.155 -1.108 1.00 1.00 H new ATOM 537 N TYR A 37 -2.666 2.004 1.984 1.00 1.00 N ATOM 538 CA TYR A 37 -2.522 1.286 3.228 1.00 1.00 C ATOM 539 C TYR A 37 -3.092 -0.102 3.046 1.00 1.00 C ATOM 540 O TYR A 37 -4.034 -0.244 2.271 1.00 1.00 O ATOM 541 CB TYR A 37 -3.388 1.952 4.320 1.00 1.00 C ATOM 542 CG TYR A 37 -2.844 3.259 4.798 1.00 1.00 C ATOM 543 CD1 TYR A 37 -3.072 4.421 4.051 1.00 1.00 C ATOM 544 CD2 TYR A 37 -2.196 3.362 6.043 1.00 1.00 C ATOM 545 CE1 TYR A 37 -2.681 5.664 4.547 1.00 1.00 C ATOM 546 CE2 TYR A 37 -1.807 4.613 6.542 1.00 1.00 C ATOM 547 CZ TYR A 37 -2.068 5.768 5.796 1.00 1.00 C ATOM 548 OH TYR A 37 -1.792 7.049 6.315 1.00 1.00 O ATOM 0 H TYR A 37 -3.601 2.392 1.855 1.00 1.00 H new ATOM 0 HA TYR A 37 -1.468 1.276 3.507 1.00 1.00 H new ATOM 0 HB2 TYR A 37 -4.394 2.107 3.930 1.00 1.00 H new ATOM 0 HB3 TYR A 37 -3.476 1.272 5.168 1.00 1.00 H new ATOM 0 HD1 TYR A 37 -3.553 4.354 3.086 1.00 1.00 H new ATOM 0 HD2 TYR A 37 -1.997 2.470 6.619 1.00 1.00 H new ATOM 0 HE1 TYR A 37 -2.854 6.554 3.960 1.00 1.00 H new ATOM 0 HE2 TYR A 37 -1.308 4.685 7.497 1.00 1.00 H new ATOM 0 HH TYR A 37 -1.365 6.961 7.193 1.00 1.00 H new ATOM 558 N PRO A 38 -2.655 -1.162 3.717 1.00 1.00 N ATOM 559 CA PRO A 38 -3.428 -2.398 3.820 1.00 1.00 C ATOM 560 C PRO A 38 -4.444 -2.336 4.943 1.00 1.00 C ATOM 561 O PRO A 38 -4.612 -3.282 5.709 1.00 1.00 O ATOM 562 CB PRO A 38 -2.315 -3.421 4.090 1.00 1.00 C ATOM 563 CG PRO A 38 -1.347 -2.661 5.011 1.00 1.00 C ATOM 564 CD PRO A 38 -1.424 -1.216 4.508 1.00 1.00 C ATOM 0 HA PRO A 38 -4.033 -2.627 2.943 1.00 1.00 H new ATOM 0 HB2 PRO A 38 -2.703 -4.320 4.569 1.00 1.00 H new ATOM 0 HB3 PRO A 38 -1.827 -3.737 3.168 1.00 1.00 H new ATOM 0 HG2 PRO A 38 -1.646 -2.737 6.056 1.00 1.00 H new ATOM 0 HG3 PRO A 38 -0.334 -3.056 4.940 1.00 1.00 H new ATOM 0 HD2 PRO A 38 -1.455 -0.509 5.337 1.00 1.00 H new ATOM 0 HD3 PRO A 38 -0.554 -0.960 3.904 1.00 1.00 H new ATOM 572 N HIS A 39 -5.148 -1.214 5.009 1.00 1.00 N ATOM 573 CA HIS A 39 -6.131 -0.882 5.997 1.00 1.00 C ATOM 574 C HIS A 39 -6.939 0.334 5.517 1.00 1.00 C ATOM 575 O HIS A 39 -8.189 0.235 5.416 1.00 1.00 O ATOM 576 CB HIS A 39 -5.464 -0.520 7.335 1.00 1.00 C ATOM 577 CG HIS A 39 -6.426 -0.674 8.483 1.00 1.00 C ATOM 578 ND1 HIS A 39 -6.248 -1.547 9.535 1.00 1.00 N ATOM 579 CD2 HIS A 39 -7.664 -0.140 8.648 1.00 1.00 C ATOM 580 CE1 HIS A 39 -7.378 -1.511 10.279 1.00 1.00 C ATOM 581 NE2 HIS A 39 -8.282 -0.700 9.759 1.00 1.00 N ATOM 582 OXT HIS A 39 -6.308 1.396 5.272 1.00 1.00 O ATOM 0 H HIS A 39 -5.029 -0.470 4.321 1.00 1.00 H new ATOM 0 HA HIS A 39 -6.778 -1.747 6.141 1.00 1.00 H new ATOM 0 HB2 HIS A 39 -4.596 -1.159 7.496 1.00 1.00 H new ATOM 0 HB3 HIS A 39 -5.101 0.507 7.297 1.00 1.00 H new ATOM 0 HD2 HIS A 39 -8.104 0.611 8.008 1.00 1.00 H new ATOM 0 HE1 HIS A 39 -7.523 -2.077 11.188 1.00 1.00 H new ATOM 0 HE2 HIS A 39 -9.227 -0.524 10.099 1.00 1.00 H new TER 590 HIS A 39