USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc=-0.00636 (180deg=-0.148) USER MOD Single : A 32 HIS : no HD1:sc= -0.195 X(o=-0.2,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -119:sc= -0.112 (180deg=-1.04) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ -153:sc= -0.555 (180deg=-1.81!) USER MOD Single : A 40 LYS NZ :NH3+ 143:sc= 1.19 (180deg=0.265) USER MOD Single : A 42 ASN : amide:sc= -0.354 X(o=-0.35,f=0.0099) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 ASN : amide:sc= 0.407 K(o=0.41,f=-4.6!) USER MOD Single : A 48 LYS NZ :NH3+ 165:sc= -0.0188 (180deg=-0.25) USER MOD Single : A 52 LYS NZ :NH3+ 164:sc= -0.0432 (180deg=-0.305) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.179 1.821 9.883 1.00 6.87 N ATOM 2 CA LYS A 30 -10.912 2.540 10.154 1.00 6.05 C ATOM 3 C LYS A 30 -9.954 2.288 9.004 1.00 5.43 C ATOM 4 O LYS A 30 -9.171 1.337 9.029 1.00 5.79 O ATOM 5 CB LYS A 30 -10.271 2.064 11.475 1.00 6.42 C ATOM 6 CG LYS A 30 -11.164 2.195 12.708 1.00 6.80 C ATOM 7 CD LYS A 30 -12.204 1.082 12.785 1.00 7.46 C ATOM 8 CE LYS A 30 -13.056 1.185 14.044 1.00 8.19 C ATOM 9 NZ LYS A 30 -12.257 0.995 15.282 1.00 8.70 N ATOM 0 HA LYS A 30 -11.124 3.605 10.248 1.00 6.05 H new ATOM 0 HB2 LYS A 30 -9.980 1.019 11.365 1.00 6.42 H new ATOM 0 HB3 LYS A 30 -9.357 2.633 11.644 1.00 6.42 H new ATOM 0 HG2 LYS A 30 -10.546 2.176 13.606 1.00 6.80 H new ATOM 0 HG3 LYS A 30 -11.668 3.161 12.689 1.00 6.80 H new ATOM 0 HD2 LYS A 30 -12.848 1.126 11.907 1.00 7.46 H new ATOM 0 HD3 LYS A 30 -11.702 0.115 12.765 1.00 7.46 H new ATOM 0 HE2 LYS A 30 -13.541 2.161 14.073 1.00 8.19 H new ATOM 0 HE3 LYS A 30 -13.848 0.437 14.007 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 -12.897 0.887 16.095 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 -11.669 0.142 15.188 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 -11.645 1.823 15.431 1.00 8.70 H new ATOM 23 N GLU A 31 -10.022 3.141 7.993 1.00 4.89 N ATOM 24 CA GLU A 31 -9.333 2.880 6.739 1.00 4.69 C ATOM 25 C GLU A 31 -7.921 3.451 6.758 1.00 4.24 C ATOM 26 O GLU A 31 -7.727 4.664 6.868 1.00 4.32 O ATOM 27 CB GLU A 31 -10.120 3.467 5.561 1.00 4.93 C ATOM 28 CG GLU A 31 -11.632 3.295 5.666 1.00 5.36 C ATOM 29 CD GLU A 31 -12.058 1.908 6.104 1.00 5.66 C ATOM 30 OE1 GLU A 31 -11.790 0.935 5.374 1.00 5.95 O ATOM 31 OE2 GLU A 31 -12.686 1.791 7.183 1.00 5.90 O ATOM 0 H GLU A 31 -10.545 4.016 8.016 1.00 4.89 H new ATOM 0 HA GLU A 31 -9.264 1.799 6.616 1.00 4.69 H new ATOM 0 HB2 GLU A 31 -9.892 4.530 5.481 1.00 4.93 H new ATOM 0 HB3 GLU A 31 -9.776 2.997 4.640 1.00 4.93 H new ATOM 0 HG2 GLU A 31 -12.024 4.026 6.373 1.00 5.36 H new ATOM 0 HG3 GLU A 31 -12.082 3.515 4.698 1.00 5.36 H new ATOM 38 N HIS A 32 -6.934 2.572 6.653 1.00 3.99 N ATOM 39 CA HIS A 32 -5.543 2.994 6.633 1.00 3.72 C ATOM 40 C HIS A 32 -5.017 2.992 5.200 1.00 3.28 C ATOM 41 O HIS A 32 -4.491 1.988 4.722 1.00 3.48 O ATOM 42 CB HIS A 32 -4.687 2.073 7.513 1.00 4.19 C ATOM 43 CG HIS A 32 -3.287 2.574 7.749 1.00 4.51 C ATOM 44 ND1 HIS A 32 -2.821 2.948 8.990 1.00 5.02 N ATOM 45 CD2 HIS A 32 -2.246 2.747 6.896 1.00 4.92 C ATOM 46 CE1 HIS A 32 -1.562 3.331 8.892 1.00 5.59 C ATOM 47 NE2 HIS A 32 -1.187 3.218 7.633 1.00 5.58 N ATOM 0 H HIS A 32 -7.072 1.564 6.581 1.00 3.99 H new ATOM 0 HA HIS A 32 -5.481 4.006 7.032 1.00 3.72 H new ATOM 0 HB2 HIS A 32 -5.182 1.945 8.475 1.00 4.19 H new ATOM 0 HB3 HIS A 32 -4.635 1.089 7.047 1.00 4.19 H new ATOM 0 HD2 HIS A 32 -2.250 2.551 5.834 1.00 4.92 H new ATOM 0 HE1 HIS A 32 -0.943 3.678 9.706 1.00 5.59 H new ATOM 0 HE2 HIS A 32 -0.262 3.443 7.266 1.00 5.58 H new ATOM 56 N LYS A 33 -5.172 4.118 4.526 1.00 2.89 N ATOM 57 CA LYS A 33 -4.654 4.290 3.174 1.00 2.52 C ATOM 58 C LYS A 33 -3.255 4.896 3.230 1.00 1.99 C ATOM 59 O LYS A 33 -2.838 5.395 4.276 1.00 2.02 O ATOM 60 CB LYS A 33 -5.575 5.213 2.368 1.00 2.75 C ATOM 61 CG LYS A 33 -5.726 6.602 2.974 1.00 3.08 C ATOM 62 CD LYS A 33 -6.480 7.561 2.057 1.00 3.49 C ATOM 63 CE LYS A 33 -7.910 7.107 1.786 1.00 3.96 C ATOM 64 NZ LYS A 33 -8.007 6.205 0.602 1.00 4.45 N ATOM 0 H LYS A 33 -5.657 4.936 4.895 1.00 2.89 H new ATOM 0 HA LYS A 33 -4.611 3.315 2.689 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -5.184 5.308 1.355 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -6.559 4.751 2.288 1.00 2.75 H new ATOM 0 HG2 LYS A 33 -6.253 6.525 3.925 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -4.739 7.011 3.189 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -6.497 8.553 2.509 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -5.945 7.650 1.111 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -8.297 6.591 2.665 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -8.541 7.981 1.626 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -8.619 6.641 -0.117 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -7.059 6.052 0.203 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -8.411 5.292 0.893 1.00 4.45 H new ATOM 78 N CYS A 34 -2.531 4.837 2.119 1.00 1.69 N ATOM 79 CA CYS A 34 -1.251 5.522 2.020 1.00 1.29 C ATOM 80 C CYS A 34 -1.492 6.951 1.556 1.00 1.25 C ATOM 81 O CYS A 34 -1.871 7.179 0.406 1.00 1.64 O ATOM 82 CB CYS A 34 -0.299 4.817 1.049 1.00 1.30 C ATOM 83 SG CYS A 34 1.418 5.383 1.200 1.00 1.39 S ATOM 0 H CYS A 34 -2.807 4.326 1.281 1.00 1.69 H new ATOM 0 HA CYS A 34 -0.781 5.513 3.003 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -0.338 3.742 1.227 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.642 4.984 0.028 1.00 1.30 H new ATOM 88 N PRO A 35 -1.281 7.927 2.450 1.00 1.27 N ATOM 89 CA PRO A 35 -1.574 9.337 2.178 1.00 1.57 C ATOM 90 C PRO A 35 -0.692 9.919 1.076 1.00 1.54 C ATOM 91 O PRO A 35 -1.109 10.816 0.343 1.00 1.89 O ATOM 92 CB PRO A 35 -1.290 10.037 3.518 1.00 2.10 C ATOM 93 CG PRO A 35 -1.235 8.948 4.535 1.00 2.23 C ATOM 94 CD PRO A 35 -0.744 7.733 3.806 1.00 1.55 C ATOM 0 HA PRO A 35 -2.596 9.471 1.822 1.00 1.57 H new ATOM 0 HB2 PRO A 35 -0.350 10.587 3.481 1.00 2.10 H new ATOM 0 HB3 PRO A 35 -2.072 10.758 3.757 1.00 2.10 H new ATOM 0 HG2 PRO A 35 -0.565 9.211 5.353 1.00 2.23 H new ATOM 0 HG3 PRO A 35 -2.218 8.771 4.972 1.00 2.23 H new ATOM 0 HD2 PRO A 35 0.344 7.674 3.805 1.00 1.55 H new ATOM 0 HD3 PRO A 35 -1.113 6.813 4.259 1.00 1.55 H new ATOM 102 N HIS A 36 0.521 9.393 0.950 1.00 1.67 N ATOM 103 CA HIS A 36 1.489 9.930 0.003 1.00 2.05 C ATOM 104 C HIS A 36 1.248 9.404 -1.413 1.00 1.57 C ATOM 105 O HIS A 36 1.672 10.021 -2.388 1.00 1.95 O ATOM 106 CB HIS A 36 2.918 9.587 0.440 1.00 2.81 C ATOM 107 CG HIS A 36 3.971 10.358 -0.299 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.727 9.828 -1.322 1.00 3.96 N ATOM 109 CD2 HIS A 36 4.379 11.638 -0.161 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.554 10.751 -1.777 1.00 4.68 C ATOM 111 NE2 HIS A 36 5.363 11.858 -1.090 1.00 4.73 N ATOM 0 H HIS A 36 0.857 8.596 1.491 1.00 1.67 H new ATOM 0 HA HIS A 36 1.362 11.012 -0.008 1.00 2.05 H new ATOM 0 HB2 HIS A 36 3.019 9.781 1.508 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.089 8.521 0.292 1.00 2.81 H new ATOM 0 HD2 HIS A 36 4.000 12.356 0.551 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.267 10.620 -2.578 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.865 12.735 -1.227 1.00 4.73 H new ATOM 120 N CYS A 37 0.578 8.265 -1.527 1.00 0.99 N ATOM 121 CA CYS A 37 0.368 7.659 -2.833 1.00 0.65 C ATOM 122 C CYS A 37 -1.016 7.029 -2.932 1.00 0.71 C ATOM 123 O CYS A 37 -1.322 6.071 -2.222 1.00 1.17 O ATOM 124 CB CYS A 37 1.431 6.597 -3.111 1.00 0.87 C ATOM 125 SG CYS A 37 2.834 6.613 -1.974 1.00 1.15 S ATOM 0 H CYS A 37 0.177 7.749 -0.744 1.00 0.99 H new ATOM 0 HA CYS A 37 0.446 8.451 -3.578 1.00 0.65 H new ATOM 0 HB2 CYS A 37 0.961 5.614 -3.072 1.00 0.87 H new ATOM 0 HB3 CYS A 37 1.803 6.733 -4.127 1.00 0.87 H new ATOM 130 N ASP A 38 -1.835 7.563 -3.826 1.00 0.86 N ATOM 131 CA ASP A 38 -3.170 7.021 -4.067 1.00 1.39 C ATOM 132 C ASP A 38 -3.116 5.898 -5.094 1.00 1.35 C ATOM 133 O ASP A 38 -4.147 5.334 -5.473 1.00 1.67 O ATOM 134 CB ASP A 38 -4.130 8.119 -4.539 1.00 1.93 C ATOM 135 CG ASP A 38 -4.567 9.034 -3.414 1.00 2.68 C ATOM 136 OD1 ASP A 38 -5.292 8.569 -2.510 1.00 3.17 O ATOM 137 OD2 ASP A 38 -4.184 10.222 -3.431 1.00 3.24 O ATOM 0 H ASP A 38 -1.600 8.373 -4.399 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.542 6.618 -3.125 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -3.646 8.710 -5.316 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -5.009 7.659 -4.990 1.00 1.93 H new ATOM 142 N LYS A 39 -1.911 5.588 -5.552 1.00 1.12 N ATOM 143 CA LYS A 39 -1.701 4.464 -6.453 1.00 1.22 C ATOM 144 C LYS A 39 -2.161 3.168 -5.786 1.00 1.24 C ATOM 145 O LYS A 39 -1.720 2.828 -4.683 1.00 1.35 O ATOM 146 CB LYS A 39 -0.225 4.370 -6.859 1.00 1.34 C ATOM 147 CG LYS A 39 0.726 4.156 -5.689 1.00 1.42 C ATOM 148 CD LYS A 39 2.178 4.058 -6.132 1.00 1.58 C ATOM 149 CE LYS A 39 2.851 5.422 -6.235 1.00 2.13 C ATOM 150 NZ LYS A 39 2.344 6.232 -7.374 1.00 2.64 N ATOM 0 H LYS A 39 -1.062 6.101 -5.313 1.00 1.12 H new ATOM 0 HA LYS A 39 -2.292 4.621 -7.356 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -0.105 3.550 -7.567 1.00 1.34 H new ATOM 0 HB3 LYS A 39 0.057 5.285 -7.381 1.00 1.34 H new ATOM 0 HG2 LYS A 39 0.619 4.979 -4.982 1.00 1.42 H new ATOM 0 HG3 LYS A 39 0.448 3.244 -5.160 1.00 1.42 H new ATOM 0 HD2 LYS A 39 2.729 3.437 -5.425 1.00 1.58 H new ATOM 0 HD3 LYS A 39 2.226 3.559 -7.100 1.00 1.58 H new ATOM 0 HE2 LYS A 39 2.693 5.971 -5.307 1.00 2.13 H new ATOM 0 HE3 LYS A 39 3.927 5.284 -6.344 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 3.083 6.894 -7.685 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 2.089 5.602 -8.161 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 1.505 6.767 -7.073 1.00 2.64 H new ATOM 164 N LYS A 40 -3.061 2.457 -6.441 1.00 1.35 N ATOM 165 CA LYS A 40 -3.641 1.260 -5.857 1.00 1.51 C ATOM 166 C LYS A 40 -3.435 0.046 -6.754 1.00 1.39 C ATOM 167 O LYS A 40 -3.689 0.093 -7.961 1.00 1.52 O ATOM 168 CB LYS A 40 -5.132 1.480 -5.573 1.00 1.95 C ATOM 169 CG LYS A 40 -5.930 1.973 -6.770 1.00 2.36 C ATOM 170 CD LYS A 40 -7.351 2.353 -6.376 1.00 2.82 C ATOM 171 CE LYS A 40 -7.375 3.518 -5.392 1.00 3.15 C ATOM 172 NZ LYS A 40 -6.870 4.777 -6.000 1.00 3.47 N ATOM 0 H LYS A 40 -3.405 2.686 -7.373 1.00 1.35 H new ATOM 0 HA LYS A 40 -3.129 1.061 -4.915 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -5.565 0.543 -5.223 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -5.233 2.201 -4.762 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -5.431 2.836 -7.211 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -5.959 1.196 -7.534 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -7.916 2.620 -7.269 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -7.847 1.491 -5.930 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -8.394 3.671 -5.038 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -6.769 3.268 -4.521 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -7.421 5.582 -5.640 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -5.868 4.905 -5.752 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -6.967 4.726 -7.034 1.00 3.47 H new ATOM 186 N PHE A 41 -2.948 -1.026 -6.143 1.00 1.36 N ATOM 187 CA PHE A 41 -2.749 -2.300 -6.824 1.00 1.38 C ATOM 188 C PHE A 41 -4.012 -3.146 -6.687 1.00 1.23 C ATOM 189 O PHE A 41 -5.115 -2.605 -6.587 1.00 1.33 O ATOM 190 CB PHE A 41 -1.549 -3.042 -6.217 1.00 1.59 C ATOM 191 CG PHE A 41 -0.310 -2.199 -6.093 1.00 1.50 C ATOM 192 CD1 PHE A 41 0.450 -1.903 -7.213 1.00 1.78 C ATOM 193 CD2 PHE A 41 0.100 -1.713 -4.861 1.00 1.77 C ATOM 194 CE1 PHE A 41 1.589 -1.132 -7.112 1.00 2.12 C ATOM 195 CE2 PHE A 41 1.242 -0.939 -4.754 1.00 2.08 C ATOM 196 CZ PHE A 41 1.971 -0.629 -5.847 1.00 2.17 C ATOM 0 H PHE A 41 -2.679 -1.037 -5.159 1.00 1.36 H new ATOM 0 HA PHE A 41 -2.546 -2.118 -7.880 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -1.825 -3.412 -5.230 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -1.324 -3.913 -6.832 1.00 1.59 H new ATOM 0 HD1 PHE A 41 0.146 -2.281 -8.178 1.00 1.78 H new ATOM 0 HD2 PHE A 41 -0.477 -1.941 -3.977 1.00 1.77 H new ATOM 0 HE1 PHE A 41 2.182 -0.915 -7.988 1.00 2.12 H new ATOM 0 HE2 PHE A 41 1.554 -0.579 -3.785 1.00 2.08 H new ATOM 0 HZ PHE A 41 2.843 0.001 -5.756 1.00 2.17 H new ATOM 206 N ASN A 42 -3.853 -4.467 -6.698 1.00 1.22 N ATOM 207 CA ASN A 42 -4.967 -5.380 -6.451 1.00 1.27 C ATOM 208 C ASN A 42 -5.650 -5.034 -5.128 1.00 1.10 C ATOM 209 O ASN A 42 -4.994 -4.959 -4.102 1.00 0.82 O ATOM 210 CB ASN A 42 -4.467 -6.828 -6.451 1.00 1.38 C ATOM 211 CG ASN A 42 -5.465 -7.805 -5.861 1.00 1.96 C ATOM 212 OD1 ASN A 42 -6.446 -8.172 -6.503 1.00 2.62 O ATOM 213 ND2 ASN A 42 -5.198 -8.267 -4.648 1.00 2.54 N ATOM 0 H ASN A 42 -2.962 -4.930 -6.876 1.00 1.22 H new ATOM 0 HA ASN A 42 -5.702 -5.272 -7.249 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.238 -7.126 -7.474 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -3.536 -6.884 -5.886 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -5.817 -8.952 -4.215 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -4.373 -7.937 -4.147 1.00 2.54 H new ATOM 220 N GLN A 43 -6.970 -4.852 -5.183 1.00 1.58 N ATOM 221 CA GLN A 43 -7.766 -4.274 -4.085 1.00 1.83 C ATOM 222 C GLN A 43 -7.278 -4.642 -2.672 1.00 1.49 C ATOM 223 O GLN A 43 -6.807 -3.776 -1.931 1.00 1.67 O ATOM 224 CB GLN A 43 -9.240 -4.664 -4.260 1.00 2.54 C ATOM 225 CG GLN A 43 -9.477 -6.157 -4.459 1.00 3.27 C ATOM 226 CD GLN A 43 -10.942 -6.494 -4.643 1.00 3.84 C ATOM 227 OE1 GLN A 43 -11.662 -6.725 -3.675 1.00 4.35 O ATOM 228 NE2 GLN A 43 -11.391 -6.531 -5.887 1.00 4.23 N ATOM 0 H GLN A 43 -7.529 -5.103 -5.999 1.00 1.58 H new ATOM 0 HA GLN A 43 -7.640 -3.194 -4.157 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -9.797 -4.334 -3.383 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -9.646 -4.127 -5.117 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -8.917 -6.497 -5.330 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -9.088 -6.701 -3.598 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -10.760 -6.333 -6.663 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -12.368 -6.758 -6.070 1.00 4.23 H new ATOM 237 N VAL A 44 -7.365 -5.915 -2.304 1.00 1.21 N ATOM 238 CA VAL A 44 -7.077 -6.334 -0.933 1.00 1.03 C ATOM 239 C VAL A 44 -5.571 -6.504 -0.687 1.00 0.76 C ATOM 240 O VAL A 44 -5.089 -6.303 0.428 1.00 0.82 O ATOM 241 CB VAL A 44 -7.834 -7.638 -0.581 1.00 1.23 C ATOM 242 CG1 VAL A 44 -7.487 -8.750 -1.555 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.553 -8.071 0.854 1.00 1.81 C ATOM 0 H VAL A 44 -7.631 -6.674 -2.931 1.00 1.21 H new ATOM 0 HA VAL A 44 -7.429 -5.538 -0.276 1.00 1.03 H new ATOM 0 HB VAL A 44 -8.901 -7.432 -0.666 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -8.032 -9.654 -1.284 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -7.763 -8.448 -2.565 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -6.416 -8.947 -1.515 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.099 -8.989 1.070 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -6.484 -8.246 0.979 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -7.875 -7.287 1.540 1.00 1.81 H new ATOM 253 N GLY A 45 -4.829 -6.846 -1.733 1.00 0.72 N ATOM 254 CA GLY A 45 -3.393 -7.039 -1.599 1.00 0.88 C ATOM 255 C GLY A 45 -2.635 -5.726 -1.632 1.00 0.98 C ATOM 256 O GLY A 45 -1.472 -5.661 -1.230 1.00 1.05 O ATOM 0 H GLY A 45 -5.194 -6.994 -2.674 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -3.183 -7.555 -0.662 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.038 -7.683 -2.404 1.00 0.88 H new ATOM 260 N ASN A 46 -3.313 -4.698 -2.135 1.00 1.16 N ATOM 261 CA ASN A 46 -2.754 -3.358 -2.312 1.00 1.54 C ATOM 262 C ASN A 46 -1.944 -2.905 -1.106 1.00 1.33 C ATOM 263 O ASN A 46 -0.737 -2.734 -1.205 1.00 1.31 O ATOM 264 CB ASN A 46 -3.891 -2.362 -2.579 1.00 2.04 C ATOM 265 CG ASN A 46 -3.412 -0.933 -2.762 1.00 2.90 C ATOM 266 OD1 ASN A 46 -2.326 -0.684 -3.281 1.00 3.26 O ATOM 267 ND2 ASN A 46 -4.226 0.018 -2.332 1.00 3.74 N ATOM 0 H ASN A 46 -4.284 -4.773 -2.437 1.00 1.16 H new ATOM 0 HA ASN A 46 -2.074 -3.393 -3.163 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -4.433 -2.672 -3.472 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -4.597 -2.397 -1.749 1.00 2.04 H new ATOM 0 HD21 ASN A 46 -3.960 0.998 -2.426 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -5.119 -0.229 -1.907 1.00 3.74 H new ATOM 274 N LEU A 47 -2.607 -2.745 0.035 1.00 1.27 N ATOM 275 CA LEU A 47 -1.962 -2.187 1.220 1.00 1.23 C ATOM 276 C LEU A 47 -0.795 -3.055 1.690 1.00 0.93 C ATOM 277 O LEU A 47 0.230 -2.538 2.133 1.00 0.89 O ATOM 278 CB LEU A 47 -2.979 -2.019 2.351 1.00 1.43 C ATOM 279 CG LEU A 47 -2.452 -1.280 3.585 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.005 0.127 3.212 1.00 1.64 C ATOM 281 CD2 LEU A 47 -3.514 -1.239 4.674 1.00 1.72 C ATOM 0 H LEU A 47 -3.588 -2.993 0.165 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.563 -1.210 0.947 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.845 -1.481 1.965 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.327 -3.006 2.657 1.00 1.43 H new ATOM 0 HG LEU A 47 -1.588 -1.821 3.972 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.633 0.638 4.100 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.211 0.071 2.467 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.850 0.680 2.802 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -3.123 -0.711 5.544 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.398 -0.721 4.301 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -3.783 -2.256 4.958 1.00 1.72 H new ATOM 293 N LYS A 48 -0.949 -4.370 1.574 1.00 0.78 N ATOM 294 CA LYS A 48 0.089 -5.307 1.993 1.00 0.59 C ATOM 295 C LYS A 48 1.371 -5.055 1.203 1.00 0.52 C ATOM 296 O LYS A 48 2.425 -4.791 1.780 1.00 0.49 O ATOM 297 CB LYS A 48 -0.402 -6.756 1.801 1.00 0.61 C ATOM 298 CG LYS A 48 0.471 -7.832 2.447 1.00 1.23 C ATOM 299 CD LYS A 48 1.761 -8.070 1.677 1.00 1.75 C ATOM 300 CE LYS A 48 2.526 -9.264 2.221 1.00 2.36 C ATOM 301 NZ LYS A 48 1.803 -10.543 1.990 1.00 2.79 N ATOM 0 H LYS A 48 -1.785 -4.813 1.192 1.00 0.78 H new ATOM 0 HA LYS A 48 0.305 -5.156 3.051 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -1.410 -6.837 2.207 1.00 0.61 H new ATOM 0 HB3 LYS A 48 -0.471 -6.960 0.733 1.00 0.61 H new ATOM 0 HG2 LYS A 48 0.710 -7.537 3.469 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -0.091 -8.764 2.507 1.00 1.23 H new ATOM 0 HD2 LYS A 48 1.532 -8.233 0.624 1.00 1.75 H new ATOM 0 HD3 LYS A 48 2.388 -7.180 1.732 1.00 1.75 H new ATOM 0 HE2 LYS A 48 3.507 -9.312 1.748 1.00 2.36 H new ATOM 0 HE3 LYS A 48 2.694 -9.131 3.290 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 2.453 -11.341 2.138 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 1.007 -10.617 2.655 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 1.443 -10.567 1.015 1.00 2.79 H new ATOM 315 N ALA A 49 1.267 -5.121 -0.119 1.00 0.63 N ATOM 316 CA ALA A 49 2.418 -4.896 -0.983 1.00 0.71 C ATOM 317 C ALA A 49 2.878 -3.445 -0.894 1.00 0.73 C ATOM 318 O ALA A 49 4.073 -3.156 -0.963 1.00 0.74 O ATOM 319 CB ALA A 49 2.077 -5.261 -2.420 1.00 0.91 C ATOM 0 H ALA A 49 0.400 -5.328 -0.614 1.00 0.63 H new ATOM 0 HA ALA A 49 3.235 -5.535 -0.647 1.00 0.71 H new ATOM 0 HB1 ALA A 49 2.946 -5.088 -3.055 1.00 0.91 H new ATOM 0 HB2 ALA A 49 1.794 -6.312 -2.471 1.00 0.91 H new ATOM 0 HB3 ALA A 49 1.247 -4.644 -2.765 1.00 0.91 H new ATOM 325 N HIS A 50 1.916 -2.547 -0.719 1.00 0.79 N ATOM 326 CA HIS A 50 2.177 -1.116 -0.639 1.00 0.87 C ATOM 327 C HIS A 50 3.093 -0.791 0.540 1.00 0.71 C ATOM 328 O HIS A 50 4.060 -0.046 0.395 1.00 0.67 O ATOM 329 CB HIS A 50 0.852 -0.361 -0.500 1.00 1.09 C ATOM 330 CG HIS A 50 0.906 1.065 -0.945 1.00 1.12 C ATOM 331 ND1 HIS A 50 0.226 1.551 -2.042 1.00 1.44 N ATOM 332 CD2 HIS A 50 1.555 2.124 -0.408 1.00 1.04 C ATOM 333 CE1 HIS A 50 0.476 2.860 -2.136 1.00 1.39 C ATOM 334 NE2 HIS A 50 1.279 3.263 -1.166 1.00 1.12 N ATOM 0 H HIS A 50 0.930 -2.792 -0.628 1.00 0.79 H new ATOM 0 HA HIS A 50 2.681 -0.803 -1.553 1.00 0.87 H new ATOM 0 HB2 HIS A 50 0.089 -0.881 -1.079 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.537 -0.392 0.543 1.00 1.09 H new ATOM 0 HD1 HIS A 50 -0.364 1.007 -2.671 1.00 1.44 H new ATOM 0 HD2 HIS A 50 2.186 2.093 0.468 1.00 1.04 H new ATOM 0 HE1 HIS A 50 0.075 3.505 -2.904 1.00 1.39 H new ATOM 342 N LEU A 51 2.784 -1.348 1.706 1.00 0.67 N ATOM 343 CA LEU A 51 3.596 -1.113 2.895 1.00 0.63 C ATOM 344 C LEU A 51 4.891 -1.912 2.823 1.00 0.48 C ATOM 345 O LEU A 51 5.929 -1.478 3.327 1.00 0.52 O ATOM 346 CB LEU A 51 2.819 -1.476 4.163 1.00 0.72 C ATOM 347 CG LEU A 51 1.575 -0.623 4.429 1.00 1.02 C ATOM 348 CD1 LEU A 51 0.905 -1.050 5.725 1.00 1.39 C ATOM 349 CD2 LEU A 51 1.932 0.854 4.474 1.00 1.18 C ATOM 0 H LEU A 51 1.983 -1.962 1.853 1.00 0.67 H new ATOM 0 HA LEU A 51 3.842 -0.052 2.934 1.00 0.63 H new ATOM 0 HB2 LEU A 51 2.517 -2.521 4.099 1.00 0.72 H new ATOM 0 HB3 LEU A 51 3.489 -1.390 5.018 1.00 0.72 H new ATOM 0 HG LEU A 51 0.873 -0.778 3.609 1.00 1.02 H new ATOM 0 HD11 LEU A 51 0.023 -0.434 5.899 1.00 1.39 H new ATOM 0 HD12 LEU A 51 0.608 -2.096 5.654 1.00 1.39 H new ATOM 0 HD13 LEU A 51 1.603 -0.926 6.553 1.00 1.39 H new ATOM 0 HD21 LEU A 51 1.033 1.440 4.664 1.00 1.18 H new ATOM 0 HD22 LEU A 51 2.655 1.030 5.271 1.00 1.18 H new ATOM 0 HD23 LEU A 51 2.365 1.153 3.519 1.00 1.18 H new ATOM 361 N LYS A 52 4.823 -3.073 2.185 1.00 0.42 N ATOM 362 CA LYS A 52 5.991 -3.925 2.001 1.00 0.43 C ATOM 363 C LYS A 52 7.064 -3.196 1.194 1.00 0.46 C ATOM 364 O LYS A 52 8.220 -3.122 1.609 1.00 0.56 O ATOM 365 CB LYS A 52 5.576 -5.230 1.304 1.00 0.55 C ATOM 366 CG LYS A 52 6.728 -6.160 0.940 1.00 1.02 C ATOM 367 CD LYS A 52 7.576 -6.529 2.147 1.00 1.66 C ATOM 368 CE LYS A 52 8.576 -7.626 1.810 1.00 2.14 C ATOM 369 NZ LYS A 52 9.288 -7.359 0.533 1.00 2.82 N ATOM 0 H LYS A 52 3.964 -3.449 1.783 1.00 0.42 H new ATOM 0 HA LYS A 52 6.412 -4.167 2.977 1.00 0.43 H new ATOM 0 HB2 LYS A 52 4.886 -5.768 1.954 1.00 0.55 H new ATOM 0 HB3 LYS A 52 5.029 -4.981 0.395 1.00 0.55 H new ATOM 0 HG2 LYS A 52 6.330 -7.068 0.487 1.00 1.02 H new ATOM 0 HG3 LYS A 52 7.357 -5.680 0.190 1.00 1.02 H new ATOM 0 HD2 LYS A 52 8.108 -5.647 2.503 1.00 1.66 H new ATOM 0 HD3 LYS A 52 6.930 -6.861 2.960 1.00 1.66 H new ATOM 0 HE2 LYS A 52 9.302 -7.715 2.618 1.00 2.14 H new ATOM 0 HE3 LYS A 52 8.056 -8.582 1.742 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 10.132 -7.964 0.473 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 8.656 -7.565 -0.267 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 9.576 -6.360 0.498 1.00 2.82 H new ATOM 383 N ILE A 53 6.663 -2.627 0.064 1.00 0.49 N ATOM 384 CA ILE A 53 7.588 -1.920 -0.817 1.00 0.58 C ATOM 385 C ILE A 53 7.943 -0.538 -0.249 1.00 0.56 C ATOM 386 O ILE A 53 8.854 0.134 -0.733 1.00 0.66 O ATOM 387 CB ILE A 53 6.998 -1.775 -2.247 1.00 0.74 C ATOM 388 CG1 ILE A 53 8.053 -1.258 -3.233 1.00 1.49 C ATOM 389 CG2 ILE A 53 5.785 -0.853 -2.243 1.00 1.56 C ATOM 390 CD1 ILE A 53 9.237 -2.185 -3.398 1.00 2.10 C ATOM 0 H ILE A 53 5.698 -2.641 -0.266 1.00 0.49 H new ATOM 0 HA ILE A 53 8.500 -2.514 -0.879 1.00 0.58 H new ATOM 0 HB ILE A 53 6.681 -2.765 -2.574 1.00 0.74 H new ATOM 0 HG12 ILE A 53 7.585 -1.105 -4.205 1.00 1.49 H new ATOM 0 HG13 ILE A 53 8.409 -0.285 -2.894 1.00 1.49 H new ATOM 0 HG21 ILE A 53 5.390 -0.767 -3.255 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.018 -1.264 -1.587 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.079 0.133 -1.884 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.941 -1.753 -4.110 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.731 -2.319 -2.436 1.00 2.10 H new ATOM 0 HD13 ILE A 53 8.894 -3.151 -3.768 1.00 2.10 H new ATOM 402 N HIS A 54 7.213 -0.107 0.769 1.00 0.54 N ATOM 403 CA HIS A 54 7.499 1.165 1.420 1.00 0.63 C ATOM 404 C HIS A 54 8.625 1.021 2.439 1.00 0.66 C ATOM 405 O HIS A 54 9.569 1.814 2.452 1.00 0.80 O ATOM 406 CB HIS A 54 6.252 1.720 2.112 1.00 0.75 C ATOM 407 CG HIS A 54 5.638 2.886 1.399 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.824 4.199 1.774 1.00 1.31 N ATOM 409 CD2 HIS A 54 4.823 2.921 0.314 1.00 0.94 C ATOM 410 CE1 HIS A 54 5.127 4.971 0.927 1.00 1.44 C ATOM 411 NE2 HIS A 54 4.507 4.244 0.024 1.00 1.21 N ATOM 0 H HIS A 54 6.421 -0.616 1.162 1.00 0.54 H new ATOM 0 HA HIS A 54 7.814 1.862 0.643 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.510 0.926 2.197 1.00 0.75 H new ATOM 0 HB3 HIS A 54 6.514 2.022 3.126 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.391 4.526 2.557 1.00 1.31 H new ATOM 0 HD2 HIS A 54 4.475 2.059 -0.236 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.081 6.049 0.980 1.00 1.44 H new ATOM 419 N ILE A 55 8.517 0.008 3.288 1.00 0.63 N ATOM 420 CA ILE A 55 9.485 -0.200 4.356 1.00 0.78 C ATOM 421 C ILE A 55 10.662 -1.038 3.875 1.00 0.81 C ATOM 422 O ILE A 55 11.821 -0.655 4.049 1.00 1.03 O ATOM 423 CB ILE A 55 8.833 -0.887 5.575 1.00 0.86 C ATOM 424 CG1 ILE A 55 7.644 -0.063 6.075 1.00 1.20 C ATOM 425 CG2 ILE A 55 9.857 -1.072 6.688 1.00 1.81 C ATOM 426 CD1 ILE A 55 6.871 -0.731 7.191 1.00 1.40 C ATOM 0 H ILE A 55 7.768 -0.683 3.258 1.00 0.63 H new ATOM 0 HA ILE A 55 9.847 0.783 4.655 1.00 0.78 H new ATOM 0 HB ILE A 55 8.471 -1.869 5.270 1.00 0.86 H new ATOM 0 HG12 ILE A 55 8.004 0.905 6.423 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.969 0.129 5.241 1.00 1.20 H new ATOM 0 HG21 ILE A 55 9.383 -1.558 7.541 1.00 1.81 H new ATOM 0 HG22 ILE A 55 10.678 -1.692 6.328 1.00 1.81 H new ATOM 0 HG23 ILE A 55 10.243 -0.099 6.993 1.00 1.81 H new ATOM 0 HD11 ILE A 55 6.043 -0.090 7.495 1.00 1.40 H new ATOM 0 HD12 ILE A 55 6.480 -1.687 6.842 1.00 1.40 H new ATOM 0 HD13 ILE A 55 7.532 -0.898 8.042 1.00 1.40 H new ATOM 438 N ALA A 56 10.363 -2.170 3.251 1.00 0.85 N ATOM 439 CA ALA A 56 11.401 -3.084 2.801 1.00 0.97 C ATOM 440 C ALA A 56 11.893 -2.698 1.415 1.00 1.02 C ATOM 441 O ALA A 56 11.098 -2.392 0.523 1.00 1.50 O ATOM 442 CB ALA A 56 10.886 -4.513 2.807 1.00 1.46 C ATOM 0 H ALA A 56 9.412 -2.476 3.046 1.00 0.85 H new ATOM 0 HA ALA A 56 12.242 -3.017 3.491 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.674 -5.185 2.468 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.585 -4.787 3.818 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.028 -4.593 2.139 1.00 1.46 H new ATOM 448 N ASP A 57 13.204 -2.716 1.247 1.00 1.01 N ATOM 449 CA ASP A 57 13.831 -2.334 -0.009 1.00 1.41 C ATOM 450 C ASP A 57 13.647 -3.420 -1.055 1.00 1.54 C ATOM 451 O ASP A 57 14.252 -4.490 -0.970 1.00 1.46 O ATOM 452 CB ASP A 57 15.323 -2.068 0.199 1.00 1.80 C ATOM 453 CG ASP A 57 15.590 -0.781 0.953 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.320 -0.725 2.172 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.097 0.178 0.332 1.00 2.82 O ATOM 0 H ASP A 57 13.863 -2.995 1.974 1.00 1.01 H new ATOM 0 HA ASP A 57 13.350 -1.421 -0.362 1.00 1.41 H new ATOM 0 HB2 ASP A 57 15.763 -2.902 0.745 1.00 1.80 H new ATOM 0 HB3 ASP A 57 15.819 -2.025 -0.771 1.00 1.80 H new ATOM 460 N GLY A 58 12.819 -3.137 -2.045 1.00 2.05 N ATOM 461 CA GLY A 58 12.547 -4.107 -3.080 1.00 2.42 C ATOM 462 C GLY A 58 12.582 -3.481 -4.453 1.00 2.82 C ATOM 463 O GLY A 58 13.280 -2.460 -4.624 1.00 3.09 O ATOM 0 H GLY A 58 12.329 -2.249 -2.150 1.00 2.05 H new ATOM 0 HA2 GLY A 58 13.281 -4.911 -3.028 1.00 2.42 H new ATOM 0 HA3 GLY A 58 11.569 -4.557 -2.910 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.675 4.747 -0.630 1.00 1.08 ZN