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+ -173:sc=-0.00604 (180deg=-0.0869) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -175:sc= 0.52 (180deg=0.476) USER MOD Single : A 36 HIS : no HD1:sc= -0.382 X(o=-0.38,f=-0.046) USER MOD Single : A 39 LYS NZ :NH3+ 161:sc= -0.183 (180deg=-0.594) USER MOD Single : A 40 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0619) USER MOD Single : A 42 ASN : amide:sc= -0.267 K(o=-0.27,f=-3.8!) USER MOD Single : A 43 GLN :FLIP amide:sc= -0.698 F(o=-1.4!,f=-0.7) USER MOD Single : A 46 ASN : amide:sc= 0.524 K(o=0.52,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc=-0.000871 (180deg=-0.0662) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 6.043 1.748 14.047 1.00 6.87 N ATOM 2 CA LYS A 30 5.320 2.740 13.224 1.00 6.05 C ATOM 3 C LYS A 30 5.222 2.263 11.778 1.00 5.43 C ATOM 4 O LYS A 30 6.219 2.229 11.055 1.00 5.79 O ATOM 5 CB LYS A 30 6.036 4.094 13.284 1.00 6.42 C ATOM 6 CG LYS A 30 6.241 4.624 14.697 1.00 6.80 C ATOM 7 CD LYS A 30 6.966 5.963 14.691 1.00 7.46 C ATOM 8 CE LYS A 30 7.267 6.457 16.100 1.00 8.19 C ATOM 9 NZ LYS A 30 6.028 6.657 16.898 1.00 8.70 N ATOM 0 HA LYS A 30 4.311 2.854 13.622 1.00 6.05 H new ATOM 0 HB2 LYS A 30 7.007 4.002 12.797 1.00 6.42 H new ATOM 0 HB3 LYS A 30 5.461 4.823 12.713 1.00 6.42 H new ATOM 0 HG2 LYS A 30 5.275 4.734 15.189 1.00 6.80 H new ATOM 0 HG3 LYS A 30 6.814 3.901 15.278 1.00 6.80 H new ATOM 0 HD2 LYS A 30 7.898 5.868 14.134 1.00 7.46 H new ATOM 0 HD3 LYS A 30 6.357 6.702 14.170 1.00 7.46 H new ATOM 0 HE2 LYS A 30 7.912 5.738 16.606 1.00 8.19 H new ATOM 0 HE3 LYS A 30 7.818 7.396 16.045 1.00 8.19 H new ATOM 0 HZ1 LYS A 30 6.268 7.104 17.806 1.00 8.70 H new ATOM 0 HZ2 LYS A 30 5.372 7.270 16.373 1.00 8.70 H new ATOM 0 HZ3 LYS A 30 5.576 5.737 17.074 1.00 8.70 H new ATOM 23 N GLU A 31 4.018 1.891 11.365 1.00 4.89 N ATOM 24 CA GLU A 31 3.787 1.415 10.010 1.00 4.69 C ATOM 25 C GLU A 31 3.754 2.585 9.037 1.00 4.24 C ATOM 26 O GLU A 31 3.209 3.648 9.344 1.00 4.32 O ATOM 27 CB GLU A 31 2.483 0.619 9.940 1.00 4.93 C ATOM 28 CG GLU A 31 2.508 -0.651 10.773 1.00 5.36 C ATOM 29 CD GLU A 31 1.185 -1.389 10.751 1.00 5.66 C ATOM 30 OE1 GLU A 31 0.977 -2.228 9.850 1.00 5.95 O ATOM 31 OE2 GLU A 31 0.344 -1.131 11.641 1.00 5.90 O ATOM 0 H GLU A 31 3.184 1.910 11.952 1.00 4.89 H new ATOM 0 HA GLU A 31 4.607 0.755 9.727 1.00 4.69 H new ATOM 0 HB2 GLU A 31 1.661 1.251 10.278 1.00 4.93 H new ATOM 0 HB3 GLU A 31 2.279 0.360 8.901 1.00 4.93 H new ATOM 0 HG2 GLU A 31 3.293 -1.309 10.401 1.00 5.36 H new ATOM 0 HG3 GLU A 31 2.763 -0.401 11.803 1.00 5.36 H new ATOM 38 N HIS A 32 4.352 2.389 7.871 1.00 3.99 N ATOM 39 CA HIS A 32 4.438 3.438 6.865 1.00 3.72 C ATOM 40 C HIS A 32 3.379 3.221 5.788 1.00 3.28 C ATOM 41 O HIS A 32 3.564 2.415 4.877 1.00 3.48 O ATOM 42 CB HIS A 32 5.841 3.448 6.242 1.00 4.19 C ATOM 43 CG HIS A 32 6.177 4.711 5.509 1.00 4.51 C ATOM 44 ND1 HIS A 32 7.106 5.619 5.972 1.00 5.02 N ATOM 45 CD2 HIS A 32 5.729 5.205 4.331 1.00 4.92 C ATOM 46 CE1 HIS A 32 7.210 6.614 5.116 1.00 5.59 C ATOM 47 NE2 HIS A 32 6.389 6.387 4.110 1.00 5.58 N ATOM 0 H HIS A 32 4.787 1.508 7.597 1.00 3.99 H new ATOM 0 HA HIS A 32 4.257 4.403 7.339 1.00 3.72 H new ATOM 0 HB2 HIS A 32 6.578 3.291 7.030 1.00 4.19 H new ATOM 0 HB3 HIS A 32 5.927 2.607 5.553 1.00 4.19 H new ATOM 0 HD2 HIS A 32 4.990 4.753 3.686 1.00 4.92 H new ATOM 0 HE1 HIS A 32 7.858 7.471 5.220 1.00 5.59 H new ATOM 0 HE2 HIS A 32 6.265 6.992 3.299 1.00 5.58 H new ATOM 56 N LYS A 33 2.275 3.946 5.904 1.00 2.89 N ATOM 57 CA LYS A 33 1.165 3.818 4.962 1.00 2.52 C ATOM 58 C LYS A 33 1.412 4.682 3.731 1.00 1.99 C ATOM 59 O LYS A 33 2.299 5.534 3.735 1.00 2.02 O ATOM 60 CB LYS A 33 -0.160 4.233 5.619 1.00 2.75 C ATOM 61 CG LYS A 33 -0.262 5.721 5.918 1.00 3.08 C ATOM 62 CD LYS A 33 -1.620 6.087 6.504 1.00 3.49 C ATOM 63 CE LYS A 33 -2.762 5.793 5.538 1.00 3.96 C ATOM 64 NZ LYS A 33 -2.717 6.650 4.317 1.00 4.45 N ATOM 0 H LYS A 33 2.121 4.632 6.643 1.00 2.89 H new ATOM 0 HA LYS A 33 1.098 2.772 4.663 1.00 2.52 H new ATOM 0 HB2 LYS A 33 -0.984 3.947 4.965 1.00 2.75 H new ATOM 0 HB3 LYS A 33 -0.283 3.677 6.548 1.00 2.75 H new ATOM 0 HG2 LYS A 33 0.525 6.006 6.617 1.00 3.08 H new ATOM 0 HG3 LYS A 33 -0.096 6.288 5.002 1.00 3.08 H new ATOM 0 HD2 LYS A 33 -1.776 5.532 7.429 1.00 3.49 H new ATOM 0 HD3 LYS A 33 -1.629 7.146 6.763 1.00 3.49 H new ATOM 0 HE2 LYS A 33 -2.722 4.744 5.243 1.00 3.96 H new ATOM 0 HE3 LYS A 33 -3.713 5.945 6.049 1.00 3.96 H new ATOM 0 HZ1 LYS A 33 -3.560 6.470 3.735 1.00 4.45 H new ATOM 0 HZ2 LYS A 33 -2.697 7.652 4.596 1.00 4.45 H new ATOM 0 HZ3 LYS A 33 -1.863 6.427 3.767 1.00 4.45 H new ATOM 78 N CYS A 34 0.636 4.442 2.678 1.00 1.69 N ATOM 79 CA CYS A 34 0.680 5.269 1.477 1.00 1.29 C ATOM 80 C CYS A 34 0.241 6.702 1.782 1.00 1.25 C ATOM 81 O CYS A 34 -0.927 6.945 2.075 1.00 1.64 O ATOM 82 CB CYS A 34 -0.225 4.672 0.396 1.00 1.30 C ATOM 83 SG CYS A 34 0.458 3.203 -0.402 1.00 1.39 S ATOM 0 H CYS A 34 -0.035 3.676 2.633 1.00 1.69 H new ATOM 0 HA CYS A 34 1.709 5.292 1.118 1.00 1.29 H new ATOM 0 HB2 CYS A 34 -1.187 4.417 0.841 1.00 1.30 H new ATOM 0 HB3 CYS A 34 -0.416 5.430 -0.363 1.00 1.30 H new ATOM 88 N PRO A 35 1.185 7.660 1.755 1.00 1.27 N ATOM 89 CA PRO A 35 0.899 9.070 1.967 1.00 1.57 C ATOM 90 C PRO A 35 0.615 9.807 0.659 1.00 1.54 C ATOM 91 O PRO A 35 -0.515 10.220 0.393 1.00 1.89 O ATOM 92 CB PRO A 35 2.190 9.590 2.617 1.00 2.10 C ATOM 93 CG PRO A 35 3.220 8.505 2.442 1.00 2.23 C ATOM 94 CD PRO A 35 2.614 7.453 1.548 1.00 1.55 C ATOM 0 HA PRO A 35 0.007 9.226 2.573 1.00 1.57 H new ATOM 0 HB2 PRO A 35 2.517 10.516 2.144 1.00 2.10 H new ATOM 0 HB3 PRO A 35 2.032 9.809 3.673 1.00 2.10 H new ATOM 0 HG2 PRO A 35 4.131 8.908 1.999 1.00 2.23 H new ATOM 0 HG3 PRO A 35 3.496 8.078 3.406 1.00 2.23 H new ATOM 0 HD2 PRO A 35 2.899 7.592 0.505 1.00 1.55 H new ATOM 0 HD3 PRO A 35 2.925 6.448 1.833 1.00 1.55 H new ATOM 102 N HIS A 36 1.648 9.946 -0.168 1.00 1.67 N ATOM 103 CA HIS A 36 1.536 10.660 -1.434 1.00 2.05 C ATOM 104 C HIS A 36 0.876 9.787 -2.493 1.00 1.57 C ATOM 105 O HIS A 36 0.512 10.260 -3.565 1.00 1.95 O ATOM 106 CB HIS A 36 2.926 11.124 -1.923 1.00 2.81 C ATOM 107 CG HIS A 36 3.829 10.022 -2.422 1.00 3.37 C ATOM 108 ND1 HIS A 36 4.914 9.547 -1.714 1.00 3.96 N ATOM 109 CD2 HIS A 36 3.807 9.314 -3.580 1.00 3.98 C ATOM 110 CE1 HIS A 36 5.510 8.598 -2.414 1.00 4.68 C ATOM 111 NE2 HIS A 36 4.858 8.437 -3.547 1.00 4.73 N ATOM 0 H HIS A 36 2.578 9.570 0.019 1.00 1.67 H new ATOM 0 HA HIS A 36 0.911 11.538 -1.269 1.00 2.05 H new ATOM 0 HB2 HIS A 36 2.789 11.851 -2.724 1.00 2.81 H new ATOM 0 HB3 HIS A 36 3.428 11.642 -1.105 1.00 2.81 H new ATOM 0 HD2 HIS A 36 3.091 9.423 -4.381 1.00 3.98 H new ATOM 0 HE1 HIS A 36 6.386 8.046 -2.108 1.00 4.68 H new ATOM 0 HE2 HIS A 36 5.097 7.769 -4.280 1.00 4.73 H new ATOM 120 N CYS A 37 0.739 8.508 -2.188 1.00 0.99 N ATOM 121 CA CYS A 37 0.223 7.549 -3.146 1.00 0.65 C ATOM 122 C CYS A 37 -1.287 7.700 -3.307 1.00 0.71 C ATOM 123 O CYS A 37 -2.045 7.454 -2.371 1.00 1.17 O ATOM 124 CB CYS A 37 0.562 6.139 -2.682 1.00 0.87 C ATOM 125 SG CYS A 37 2.228 5.976 -1.995 1.00 1.15 S ATOM 0 H CYS A 37 0.979 8.110 -1.280 1.00 0.99 H new ATOM 0 HA CYS A 37 0.686 7.736 -4.115 1.00 0.65 H new ATOM 0 HB2 CYS A 37 -0.163 5.830 -1.929 1.00 0.87 H new ATOM 0 HB3 CYS A 37 0.458 5.455 -3.524 1.00 0.87 H new ATOM 130 N ASP A 38 -1.710 8.127 -4.489 1.00 0.86 N ATOM 131 CA ASP A 38 -3.131 8.284 -4.793 1.00 1.39 C ATOM 132 C ASP A 38 -3.634 7.096 -5.598 1.00 1.35 C ATOM 133 O ASP A 38 -4.814 7.016 -5.949 1.00 1.67 O ATOM 134 CB ASP A 38 -3.377 9.572 -5.591 1.00 1.93 C ATOM 135 CG ASP A 38 -2.749 9.538 -6.977 1.00 2.68 C ATOM 136 OD1 ASP A 38 -3.390 9.011 -7.913 1.00 3.17 O ATOM 137 OD2 ASP A 38 -1.613 10.037 -7.141 1.00 3.24 O ATOM 0 H ASP A 38 -1.088 8.373 -5.259 1.00 0.86 H new ATOM 0 HA ASP A 38 -3.671 8.340 -3.848 1.00 1.39 H new ATOM 0 HB2 ASP A 38 -4.451 9.734 -5.688 1.00 1.93 H new ATOM 0 HB3 ASP A 38 -2.975 10.420 -5.036 1.00 1.93 H new ATOM 142 N LYS A 39 -2.730 6.171 -5.872 1.00 1.12 N ATOM 143 CA LYS A 39 -3.013 5.063 -6.768 1.00 1.22 C ATOM 144 C LYS A 39 -3.987 4.074 -6.142 1.00 1.24 C ATOM 145 O LYS A 39 -3.758 3.564 -5.045 1.00 1.35 O ATOM 146 CB LYS A 39 -1.715 4.360 -7.156 1.00 1.34 C ATOM 147 CG LYS A 39 -0.620 5.328 -7.581 1.00 1.42 C ATOM 148 CD LYS A 39 0.438 4.646 -8.430 1.00 1.58 C ATOM 149 CE LYS A 39 -0.126 4.225 -9.777 1.00 2.13 C ATOM 150 NZ LYS A 39 -0.741 5.369 -10.505 1.00 2.64 N ATOM 0 H LYS A 39 -1.787 6.166 -5.483 1.00 1.12 H new ATOM 0 HA LYS A 39 -3.483 5.466 -7.665 1.00 1.22 H new ATOM 0 HB2 LYS A 39 -1.362 3.768 -6.311 1.00 1.34 H new ATOM 0 HB3 LYS A 39 -1.914 3.664 -7.971 1.00 1.34 H new ATOM 0 HG2 LYS A 39 -1.061 6.152 -8.142 1.00 1.42 H new ATOM 0 HG3 LYS A 39 -0.153 5.760 -6.696 1.00 1.42 H new ATOM 0 HD2 LYS A 39 1.279 5.323 -8.580 1.00 1.58 H new ATOM 0 HD3 LYS A 39 0.822 3.772 -7.904 1.00 1.58 H new ATOM 0 HE2 LYS A 39 0.670 3.794 -10.385 1.00 2.13 H new ATOM 0 HE3 LYS A 39 -0.873 3.445 -9.630 1.00 2.13 H new ATOM 0 HZ1 LYS A 39 -0.820 5.135 -11.515 1.00 2.64 H new ATOM 0 HZ2 LYS A 39 -1.688 5.558 -10.118 1.00 2.64 H new ATOM 0 HZ3 LYS A 39 -0.145 6.214 -10.391 1.00 2.64 H new ATOM 164 N LYS A 40 -5.074 3.815 -6.853 1.00 1.35 N ATOM 165 CA LYS A 40 -6.103 2.907 -6.381 1.00 1.51 C ATOM 166 C LYS A 40 -6.032 1.594 -7.152 1.00 1.39 C ATOM 167 O LYS A 40 -6.086 1.578 -8.386 1.00 1.52 O ATOM 168 CB LYS A 40 -7.484 3.546 -6.539 1.00 1.95 C ATOM 169 CG LYS A 40 -8.589 2.846 -5.761 1.00 2.36 C ATOM 170 CD LYS A 40 -8.242 2.736 -4.283 1.00 2.82 C ATOM 171 CE LYS A 40 -9.471 2.464 -3.430 1.00 3.15 C ATOM 172 NZ LYS A 40 -10.245 1.284 -3.900 1.00 3.47 N ATOM 0 H LYS A 40 -5.265 4.226 -7.767 1.00 1.35 H new ATOM 0 HA LYS A 40 -5.937 2.701 -5.324 1.00 1.51 H new ATOM 0 HB2 LYS A 40 -7.430 4.585 -6.215 1.00 1.95 H new ATOM 0 HB3 LYS A 40 -7.749 3.555 -7.596 1.00 1.95 H new ATOM 0 HG2 LYS A 40 -9.523 3.396 -5.877 1.00 2.36 H new ATOM 0 HG3 LYS A 40 -8.752 1.850 -6.173 1.00 2.36 H new ATOM 0 HD2 LYS A 40 -7.516 1.936 -4.139 1.00 2.82 H new ATOM 0 HD3 LYS A 40 -7.768 3.660 -3.952 1.00 2.82 H new ATOM 0 HE2 LYS A 40 -9.163 2.304 -2.397 1.00 3.15 H new ATOM 0 HE3 LYS A 40 -10.116 3.343 -3.438 1.00 3.15 H new ATOM 0 HZ1 LYS A 40 -10.958 1.030 -3.187 1.00 3.47 H new ATOM 0 HZ2 LYS A 40 -10.719 1.515 -4.796 1.00 3.47 H new ATOM 0 HZ3 LYS A 40 -9.600 0.481 -4.046 1.00 3.47 H new ATOM 186 N PHE A 41 -5.889 0.502 -6.419 1.00 1.36 N ATOM 187 CA PHE A 41 -5.766 -0.820 -7.011 1.00 1.38 C ATOM 188 C PHE A 41 -6.171 -1.893 -6.006 1.00 1.23 C ATOM 189 O PHE A 41 -6.802 -1.587 -4.992 1.00 1.33 O ATOM 190 CB PHE A 41 -4.330 -1.060 -7.505 1.00 1.59 C ATOM 191 CG PHE A 41 -3.264 -0.533 -6.576 1.00 1.50 C ATOM 192 CD1 PHE A 41 -3.095 -1.063 -5.305 1.00 1.77 C ATOM 193 CD2 PHE A 41 -2.430 0.497 -6.981 1.00 1.78 C ATOM 194 CE1 PHE A 41 -2.118 -0.575 -4.459 1.00 2.08 C ATOM 195 CE2 PHE A 41 -1.451 0.987 -6.138 1.00 2.12 C ATOM 196 CZ PHE A 41 -1.296 0.452 -4.877 1.00 2.17 C ATOM 0 H PHE A 41 -5.855 0.507 -5.400 1.00 1.36 H new ATOM 0 HA PHE A 41 -6.437 -0.877 -7.868 1.00 1.38 H new ATOM 0 HB2 PHE A 41 -4.179 -2.130 -7.644 1.00 1.59 H new ATOM 0 HB3 PHE A 41 -4.210 -0.591 -8.482 1.00 1.59 H new ATOM 0 HD1 PHE A 41 -3.735 -1.867 -4.973 1.00 1.77 H new ATOM 0 HD2 PHE A 41 -2.547 0.922 -7.967 1.00 1.78 H new ATOM 0 HE1 PHE A 41 -1.998 -0.996 -3.472 1.00 2.08 H new ATOM 0 HE2 PHE A 41 -0.807 1.789 -6.467 1.00 2.12 H new ATOM 0 HZ PHE A 41 -0.532 0.836 -4.217 1.00 2.17 H new ATOM 206 N ASN A 42 -5.808 -3.138 -6.293 1.00 1.22 N ATOM 207 CA ASN A 42 -6.123 -4.263 -5.416 1.00 1.27 C ATOM 208 C ASN A 42 -5.518 -4.050 -4.032 1.00 1.10 C ATOM 209 O ASN A 42 -4.298 -3.968 -3.874 1.00 0.82 O ATOM 210 CB ASN A 42 -5.614 -5.580 -6.011 1.00 1.38 C ATOM 211 CG ASN A 42 -6.226 -5.903 -7.363 1.00 1.96 C ATOM 212 OD1 ASN A 42 -6.492 -5.016 -8.176 1.00 2.62 O ATOM 213 ND2 ASN A 42 -6.465 -7.180 -7.606 1.00 2.54 N ATOM 0 H ASN A 42 -5.291 -3.396 -7.133 1.00 1.22 H new ATOM 0 HA ASN A 42 -7.207 -4.321 -5.323 1.00 1.27 H new ATOM 0 HB2 ASN A 42 -4.530 -5.530 -6.113 1.00 1.38 H new ATOM 0 HB3 ASN A 42 -5.832 -6.392 -5.318 1.00 1.38 H new ATOM 0 HD21 ASN A 42 -6.884 -7.461 -8.493 1.00 2.54 H new ATOM 0 HD22 ASN A 42 -6.230 -7.885 -6.907 1.00 2.54 H new ATOM 220 N GLN A 43 -6.382 -3.954 -3.037 1.00 1.58 N ATOM 221 CA GLN A 43 -5.966 -3.622 -1.683 1.00 1.83 C ATOM 222 C GLN A 43 -5.571 -4.860 -0.883 1.00 1.49 C ATOM 223 O GLN A 43 -4.584 -4.841 -0.148 1.00 1.67 O ATOM 224 CB GLN A 43 -7.088 -2.876 -0.962 1.00 2.54 C ATOM 225 CG GLN A 43 -7.487 -1.577 -1.643 1.00 3.27 C ATOM 226 CD GLN A 43 -8.677 -0.908 -0.986 1.00 3.84 C ATOM 227 OE1 GLN A 43 -9.571 -1.706 -0.419 1.00 4.35 O flip ATOM 228 NE2 GLN A 43 -8.798 0.316 -0.999 1.00 4.23 N flip ATOM 0 H GLN A 43 -7.386 -4.103 -3.142 1.00 1.58 H new ATOM 0 HA GLN A 43 -5.085 -2.984 -1.759 1.00 1.83 H new ATOM 0 HB2 GLN A 43 -7.961 -3.525 -0.895 1.00 2.54 H new ATOM 0 HB3 GLN A 43 -6.773 -2.660 0.059 1.00 2.54 H new ATOM 0 HG2 GLN A 43 -6.639 -0.892 -1.632 1.00 3.27 H new ATOM 0 HG3 GLN A 43 -7.721 -1.778 -2.689 1.00 3.27 H new ATOM 0 HE21 GLN A 43 -8.087 0.894 -1.446 1.00 4.23 H new ATOM 0 HE22 GLN A 43 -9.610 0.753 -0.562 1.00 4.23 H new ATOM 237 N VAL A 44 -6.338 -5.932 -1.028 1.00 1.21 N ATOM 238 CA VAL A 44 -6.135 -7.128 -0.214 1.00 1.03 C ATOM 239 C VAL A 44 -4.744 -7.741 -0.404 1.00 0.76 C ATOM 240 O VAL A 44 -4.034 -7.980 0.569 1.00 0.82 O ATOM 241 CB VAL A 44 -7.228 -8.196 -0.470 1.00 1.23 C ATOM 242 CG1 VAL A 44 -8.543 -7.771 0.167 1.00 1.48 C ATOM 243 CG2 VAL A 44 -7.423 -8.445 -1.961 1.00 1.81 C ATOM 0 H VAL A 44 -7.104 -6.001 -1.698 1.00 1.21 H new ATOM 0 HA VAL A 44 -6.213 -6.797 0.822 1.00 1.03 H new ATOM 0 HB VAL A 44 -6.896 -9.128 -0.013 1.00 1.23 H new ATOM 0 HG11 VAL A 44 -9.301 -8.531 -0.021 1.00 1.48 H new ATOM 0 HG12 VAL A 44 -8.406 -7.654 1.242 1.00 1.48 H new ATOM 0 HG13 VAL A 44 -8.866 -6.823 -0.263 1.00 1.48 H new ATOM 0 HG21 VAL A 44 -8.196 -9.199 -2.106 1.00 1.81 H new ATOM 0 HG22 VAL A 44 -7.725 -7.518 -2.448 1.00 1.81 H new ATOM 0 HG23 VAL A 44 -6.488 -8.796 -2.397 1.00 1.81 H new ATOM 253 N GLY A 45 -4.361 -8.009 -1.640 1.00 0.72 N ATOM 254 CA GLY A 45 -3.059 -8.591 -1.893 1.00 0.88 C ATOM 255 C GLY A 45 -1.987 -7.557 -2.179 1.00 0.98 C ATOM 256 O GLY A 45 -1.001 -7.443 -1.445 1.00 1.05 O ATOM 0 H GLY A 45 -4.925 -7.835 -2.472 1.00 0.72 H new ATOM 0 HA2 GLY A 45 -2.760 -9.185 -1.030 1.00 0.88 H new ATOM 0 HA3 GLY A 45 -3.132 -9.273 -2.740 1.00 0.88 H new ATOM 260 N ASN A 46 -2.197 -6.785 -3.241 1.00 1.16 N ATOM 261 CA ASN A 46 -1.166 -5.893 -3.763 1.00 1.54 C ATOM 262 C ASN A 46 -0.819 -4.773 -2.788 1.00 1.33 C ATOM 263 O ASN A 46 0.355 -4.493 -2.561 1.00 1.31 O ATOM 264 CB ASN A 46 -1.596 -5.298 -5.109 1.00 2.04 C ATOM 265 CG ASN A 46 -0.505 -4.450 -5.740 1.00 2.90 C ATOM 266 OD1 ASN A 46 0.355 -4.963 -6.455 1.00 3.26 O ATOM 267 ND2 ASN A 46 -0.535 -3.151 -5.491 1.00 3.74 N ATOM 0 H ASN A 46 -3.075 -6.759 -3.759 1.00 1.16 H new ATOM 0 HA ASN A 46 -0.270 -6.497 -3.904 1.00 1.54 H new ATOM 0 HB2 ASN A 46 -1.866 -6.105 -5.791 1.00 2.04 H new ATOM 0 HB3 ASN A 46 -2.489 -4.689 -4.966 1.00 2.04 H new ATOM 0 HD21 ASN A 46 0.171 -2.537 -5.897 1.00 3.74 H new ATOM 0 HD22 ASN A 46 -1.264 -2.763 -4.893 1.00 3.74 H new ATOM 274 N LEU A 47 -1.835 -4.135 -2.211 1.00 1.27 N ATOM 275 CA LEU A 47 -1.608 -3.003 -1.316 1.00 1.23 C ATOM 276 C LEU A 47 -0.805 -3.425 -0.089 1.00 0.93 C ATOM 277 O LEU A 47 -0.023 -2.640 0.441 1.00 0.89 O ATOM 278 CB LEU A 47 -2.930 -2.358 -0.889 1.00 1.43 C ATOM 279 CG LEU A 47 -2.796 -1.105 -0.016 1.00 1.47 C ATOM 280 CD1 LEU A 47 -2.059 -0.002 -0.770 1.00 1.64 C ATOM 281 CD2 LEU A 47 -4.171 -0.630 0.436 1.00 1.72 C ATOM 0 H LEU A 47 -2.816 -4.380 -2.346 1.00 1.27 H new ATOM 0 HA LEU A 47 -1.030 -2.262 -1.868 1.00 1.23 H new ATOM 0 HB2 LEU A 47 -3.494 -2.098 -1.785 1.00 1.43 H new ATOM 0 HB3 LEU A 47 -3.518 -3.098 -0.346 1.00 1.43 H new ATOM 0 HG LEU A 47 -2.211 -1.356 0.869 1.00 1.47 H new ATOM 0 HD11 LEU A 47 -1.974 0.879 -0.134 1.00 1.64 H new ATOM 0 HD12 LEU A 47 -1.063 -0.351 -1.043 1.00 1.64 H new ATOM 0 HD13 LEU A 47 -2.613 0.254 -1.673 1.00 1.64 H new ATOM 0 HD21 LEU A 47 -4.063 0.260 1.055 1.00 1.72 H new ATOM 0 HD22 LEU A 47 -4.779 -0.393 -0.437 1.00 1.72 H new ATOM 0 HD23 LEU A 47 -4.656 -1.417 1.014 1.00 1.72 H new ATOM 293 N LYS A 48 -0.986 -4.667 0.352 1.00 0.78 N ATOM 294 CA LYS A 48 -0.191 -5.196 1.456 1.00 0.59 C ATOM 295 C LYS A 48 1.281 -5.254 1.071 1.00 0.52 C ATOM 296 O LYS A 48 2.146 -4.799 1.819 1.00 0.49 O ATOM 297 CB LYS A 48 -0.678 -6.582 1.884 1.00 0.61 C ATOM 298 CG LYS A 48 -1.962 -6.557 2.698 1.00 1.23 C ATOM 299 CD LYS A 48 -2.300 -7.936 3.237 1.00 1.75 C ATOM 300 CE LYS A 48 -1.203 -8.467 4.145 1.00 2.36 C ATOM 301 NZ LYS A 48 -1.047 -7.650 5.382 1.00 2.79 N ATOM 0 H LYS A 48 -1.669 -5.320 -0.033 1.00 0.78 H new ATOM 0 HA LYS A 48 -0.312 -4.521 2.303 1.00 0.59 H new ATOM 0 HB2 LYS A 48 -0.834 -7.192 0.995 1.00 0.61 H new ATOM 0 HB3 LYS A 48 0.103 -7.066 2.470 1.00 0.61 H new ATOM 0 HG2 LYS A 48 -1.857 -5.856 3.526 1.00 1.23 H new ATOM 0 HG3 LYS A 48 -2.782 -6.196 2.077 1.00 1.23 H new ATOM 0 HD2 LYS A 48 -3.239 -7.891 3.788 1.00 1.75 H new ATOM 0 HD3 LYS A 48 -2.450 -8.625 2.406 1.00 1.75 H new ATOM 0 HE2 LYS A 48 -1.429 -9.498 4.419 1.00 2.36 H new ATOM 0 HE3 LYS A 48 -0.259 -8.481 3.600 1.00 2.36 H new ATOM 0 HZ1 LYS A 48 -0.386 -8.124 6.030 1.00 2.79 H new ATOM 0 HZ2 LYS A 48 -0.675 -6.711 5.133 1.00 2.79 H new ATOM 0 HZ3 LYS A 48 -1.971 -7.544 5.847 1.00 2.79 H new ATOM 315 N ALA A 49 1.562 -5.787 -0.111 1.00 0.63 N ATOM 316 CA ALA A 49 2.930 -5.842 -0.613 1.00 0.71 C ATOM 317 C ALA A 49 3.469 -4.434 -0.862 1.00 0.73 C ATOM 318 O ALA A 49 4.674 -4.186 -0.783 1.00 0.74 O ATOM 319 CB ALA A 49 2.989 -6.669 -1.885 1.00 0.91 C ATOM 0 H ALA A 49 0.864 -6.186 -0.739 1.00 0.63 H new ATOM 0 HA ALA A 49 3.557 -6.318 0.141 1.00 0.71 H new ATOM 0 HB1 ALA A 49 4.016 -6.702 -2.250 1.00 0.91 H new ATOM 0 HB2 ALA A 49 2.645 -7.682 -1.677 1.00 0.91 H new ATOM 0 HB3 ALA A 49 2.349 -6.217 -2.643 1.00 0.91 H new ATOM 325 N HIS A 50 2.553 -3.520 -1.146 1.00 0.79 N ATOM 326 CA HIS A 50 2.884 -2.121 -1.369 1.00 0.87 C ATOM 327 C HIS A 50 3.249 -1.446 -0.040 1.00 0.71 C ATOM 328 O HIS A 50 4.109 -0.565 0.015 1.00 0.67 O ATOM 329 CB HIS A 50 1.688 -1.429 -2.039 1.00 1.09 C ATOM 330 CG HIS A 50 1.954 -0.036 -2.506 1.00 1.12 C ATOM 331 ND1 HIS A 50 1.967 0.346 -3.832 1.00 1.44 N ATOM 332 CD2 HIS A 50 2.171 1.087 -1.792 1.00 1.04 C ATOM 333 CE1 HIS A 50 2.187 1.663 -3.878 1.00 1.39 C ATOM 334 NE2 HIS A 50 2.317 2.166 -2.657 1.00 1.12 N ATOM 0 H HIS A 50 1.558 -3.728 -1.228 1.00 0.79 H new ATOM 0 HA HIS A 50 3.750 -2.041 -2.026 1.00 0.87 H new ATOM 0 HB2 HIS A 50 1.370 -2.029 -2.892 1.00 1.09 H new ATOM 0 HB3 HIS A 50 0.856 -1.409 -1.335 1.00 1.09 H new ATOM 0 HD1 HIS A 50 1.832 -0.268 -4.635 1.00 1.44 H new ATOM 0 HD2 HIS A 50 2.223 1.140 -0.715 1.00 1.04 H new ATOM 0 HE1 HIS A 50 2.251 2.241 -4.788 1.00 1.39 H new ATOM 342 N LEU A 51 2.601 -1.870 1.034 1.00 0.67 N ATOM 343 CA LEU A 51 2.950 -1.392 2.364 1.00 0.63 C ATOM 344 C LEU A 51 4.269 -2.015 2.804 1.00 0.48 C ATOM 345 O LEU A 51 5.050 -1.400 3.532 1.00 0.52 O ATOM 346 CB LEU A 51 1.846 -1.724 3.373 1.00 0.72 C ATOM 347 CG LEU A 51 0.496 -1.052 3.109 1.00 1.02 C ATOM 348 CD1 LEU A 51 -0.524 -1.480 4.152 1.00 1.39 C ATOM 349 CD2 LEU A 51 0.646 0.463 3.085 1.00 1.18 C ATOM 0 H LEU A 51 1.834 -2.541 1.012 1.00 0.67 H new ATOM 0 HA LEU A 51 3.058 -0.308 2.326 1.00 0.63 H new ATOM 0 HB2 LEU A 51 1.700 -2.804 3.385 1.00 0.72 H new ATOM 0 HB3 LEU A 51 2.187 -1.438 4.368 1.00 0.72 H new ATOM 0 HG LEU A 51 0.137 -1.371 2.131 1.00 1.02 H new ATOM 0 HD11 LEU A 51 -1.478 -0.993 3.949 1.00 1.39 H new ATOM 0 HD12 LEU A 51 -0.653 -2.562 4.112 1.00 1.39 H new ATOM 0 HD13 LEU A 51 -0.173 -1.193 5.143 1.00 1.39 H new ATOM 0 HD21 LEU A 51 -0.325 0.922 2.896 1.00 1.18 H new ATOM 0 HD22 LEU A 51 1.028 0.806 4.046 1.00 1.18 H new ATOM 0 HD23 LEU A 51 1.342 0.747 2.295 1.00 1.18 H new ATOM 361 N LYS A 52 4.513 -3.237 2.342 1.00 0.42 N ATOM 362 CA LYS A 52 5.754 -3.939 2.635 1.00 0.43 C ATOM 363 C LYS A 52 6.957 -3.165 2.109 1.00 0.46 C ATOM 364 O LYS A 52 7.939 -2.983 2.821 1.00 0.56 O ATOM 365 CB LYS A 52 5.739 -5.344 2.031 1.00 0.55 C ATOM 366 CG LYS A 52 4.744 -6.289 2.687 1.00 1.02 C ATOM 367 CD LYS A 52 5.085 -6.544 4.145 1.00 1.66 C ATOM 368 CE LYS A 52 6.445 -7.208 4.290 1.00 2.14 C ATOM 369 NZ LYS A 52 6.764 -7.528 5.705 1.00 2.82 N ATOM 0 H LYS A 52 3.862 -3.763 1.759 1.00 0.42 H new ATOM 0 HA LYS A 52 5.838 -4.021 3.719 1.00 0.43 H new ATOM 0 HB2 LYS A 52 5.507 -5.269 0.969 1.00 0.55 H new ATOM 0 HB3 LYS A 52 6.738 -5.773 2.110 1.00 0.55 H new ATOM 0 HG2 LYS A 52 3.741 -5.867 2.617 1.00 1.02 H new ATOM 0 HG3 LYS A 52 4.730 -7.235 2.146 1.00 1.02 H new ATOM 0 HD2 LYS A 52 5.079 -5.601 4.692 1.00 1.66 H new ATOM 0 HD3 LYS A 52 4.320 -7.177 4.594 1.00 1.66 H new ATOM 0 HE2 LYS A 52 6.466 -8.123 3.699 1.00 2.14 H new ATOM 0 HE3 LYS A 52 7.214 -6.550 3.886 1.00 2.14 H new ATOM 0 HZ1 LYS A 52 7.700 -7.979 5.756 1.00 2.82 H new ATOM 0 HZ2 LYS A 52 6.770 -6.652 6.266 1.00 2.82 H new ATOM 0 HZ3 LYS A 52 6.045 -8.177 6.085 1.00 2.82 H new ATOM 383 N ILE A 53 6.869 -2.702 0.864 1.00 0.49 N ATOM 384 CA ILE A 53 7.965 -1.966 0.245 1.00 0.58 C ATOM 385 C ILE A 53 8.139 -0.585 0.889 1.00 0.56 C ATOM 386 O ILE A 53 9.228 -0.016 0.871 1.00 0.66 O ATOM 387 CB ILE A 53 7.787 -1.838 -1.293 1.00 0.74 C ATOM 388 CG1 ILE A 53 8.819 -0.879 -1.885 1.00 1.49 C ATOM 389 CG2 ILE A 53 6.383 -1.381 -1.647 1.00 1.56 C ATOM 390 CD1 ILE A 53 8.798 -0.814 -3.396 1.00 2.10 C ATOM 0 H ILE A 53 6.051 -2.824 0.266 1.00 0.49 H new ATOM 0 HA ILE A 53 8.873 -2.543 0.421 1.00 0.58 H new ATOM 0 HB ILE A 53 7.944 -2.826 -1.725 1.00 0.74 H new ATOM 0 HG12 ILE A 53 8.644 0.120 -1.486 1.00 1.49 H new ATOM 0 HG13 ILE A 53 9.813 -1.183 -1.558 1.00 1.49 H new ATOM 0 HG21 ILE A 53 6.289 -1.301 -2.730 1.00 1.56 H new ATOM 0 HG22 ILE A 53 5.659 -2.105 -1.273 1.00 1.56 H new ATOM 0 HG23 ILE A 53 6.192 -0.409 -1.193 1.00 1.56 H new ATOM 0 HD11 ILE A 53 9.558 -0.113 -3.741 1.00 2.10 H new ATOM 0 HD12 ILE A 53 9.004 -1.803 -3.806 1.00 2.10 H new ATOM 0 HD13 ILE A 53 7.817 -0.479 -3.732 1.00 2.10 H new ATOM 402 N HIS A 54 7.075 -0.054 1.482 1.00 0.54 N ATOM 403 CA HIS A 54 7.178 1.212 2.208 1.00 0.63 C ATOM 404 C HIS A 54 8.031 1.061 3.466 1.00 0.66 C ATOM 405 O HIS A 54 8.697 2.004 3.894 1.00 0.80 O ATOM 406 CB HIS A 54 5.804 1.744 2.599 1.00 0.75 C ATOM 407 CG HIS A 54 5.182 2.662 1.592 1.00 0.92 C ATOM 408 ND1 HIS A 54 5.793 3.803 1.094 1.00 1.31 N ATOM 409 CD2 HIS A 54 3.946 2.626 1.038 1.00 0.94 C ATOM 410 CE1 HIS A 54 4.913 4.414 0.279 1.00 1.44 C ATOM 411 NE2 HIS A 54 3.789 3.738 0.229 1.00 1.21 N ATOM 0 H HIS A 54 6.144 -0.471 1.477 1.00 0.54 H new ATOM 0 HA HIS A 54 7.655 1.923 1.533 1.00 0.63 H new ATOM 0 HB2 HIS A 54 5.135 0.899 2.763 1.00 0.75 H new ATOM 0 HB3 HIS A 54 5.890 2.272 3.549 1.00 0.75 H new ATOM 0 HD1 HIS A 54 6.738 4.122 1.307 1.00 1.31 H new ATOM 0 HD2 HIS A 54 3.206 1.857 1.201 1.00 0.94 H new ATOM 0 HE1 HIS A 54 5.105 5.331 -0.258 1.00 1.44 H new ATOM 419 N ILE A 55 7.996 -0.120 4.063 1.00 0.63 N ATOM 420 CA ILE A 55 8.759 -0.382 5.274 1.00 0.78 C ATOM 421 C ILE A 55 10.109 -1.006 4.934 1.00 0.81 C ATOM 422 O ILE A 55 11.156 -0.536 5.386 1.00 1.03 O ATOM 423 CB ILE A 55 7.984 -1.311 6.236 1.00 0.86 C ATOM 424 CG1 ILE A 55 6.621 -0.699 6.578 1.00 1.20 C ATOM 425 CG2 ILE A 55 8.794 -1.564 7.502 1.00 1.81 C ATOM 426 CD1 ILE A 55 5.760 -1.575 7.466 1.00 1.40 C ATOM 0 H ILE A 55 7.448 -0.913 3.729 1.00 0.63 H new ATOM 0 HA ILE A 55 8.921 0.574 5.772 1.00 0.78 H new ATOM 0 HB ILE A 55 7.819 -2.268 5.741 1.00 0.86 H new ATOM 0 HG12 ILE A 55 6.778 0.260 7.072 1.00 1.20 H new ATOM 0 HG13 ILE A 55 6.082 -0.496 5.652 1.00 1.20 H new ATOM 0 HG21 ILE A 55 8.233 -2.220 8.168 1.00 1.81 H new ATOM 0 HG22 ILE A 55 9.741 -2.037 7.240 1.00 1.81 H new ATOM 0 HG23 ILE A 55 8.988 -0.617 8.005 1.00 1.81 H new ATOM 0 HD11 ILE A 55 4.813 -1.073 7.663 1.00 1.40 H new ATOM 0 HD12 ILE A 55 5.571 -2.525 6.966 1.00 1.40 H new ATOM 0 HD13 ILE A 55 6.277 -1.758 8.408 1.00 1.40 H new ATOM 438 N ALA A 56 10.079 -2.050 4.123 1.00 0.85 N ATOM 439 CA ALA A 56 11.288 -2.734 3.703 1.00 0.97 C ATOM 440 C ALA A 56 11.699 -2.261 2.320 1.00 1.02 C ATOM 441 O ALA A 56 10.952 -2.409 1.353 1.00 1.50 O ATOM 442 CB ALA A 56 11.078 -4.240 3.715 1.00 1.46 C ATOM 0 H ALA A 56 9.220 -2.445 3.739 1.00 0.85 H new ATOM 0 HA ALA A 56 12.088 -2.497 4.404 1.00 0.97 H new ATOM 0 HB1 ALA A 56 11.994 -4.738 3.397 1.00 1.46 H new ATOM 0 HB2 ALA A 56 10.820 -4.563 4.723 1.00 1.46 H new ATOM 0 HB3 ALA A 56 10.269 -4.500 3.033 1.00 1.46 H new ATOM 448 N ASP A 57 12.883 -1.689 2.229 1.00 1.01 N ATOM 449 CA ASP A 57 13.364 -1.124 0.980 1.00 1.41 C ATOM 450 C ASP A 57 14.131 -2.161 0.177 1.00 1.54 C ATOM 451 O ASP A 57 14.758 -3.063 0.743 1.00 1.46 O ATOM 452 CB ASP A 57 14.255 0.086 1.261 1.00 1.80 C ATOM 453 CG ASP A 57 15.486 -0.271 2.064 1.00 2.22 C ATOM 454 OD1 ASP A 57 15.359 -0.519 3.282 1.00 2.62 O ATOM 455 OD2 ASP A 57 16.587 -0.310 1.480 1.00 2.82 O ATOM 0 H ASP A 57 13.535 -1.602 3.009 1.00 1.01 H new ATOM 0 HA ASP A 57 12.502 -0.805 0.393 1.00 1.41 H new ATOM 0 HB2 ASP A 57 14.560 0.535 0.316 1.00 1.80 H new ATOM 0 HB3 ASP A 57 13.680 0.839 1.800 1.00 1.80 H new ATOM 460 N GLY A 58 14.075 -2.031 -1.136 1.00 2.05 N ATOM 461 CA GLY A 58 14.758 -2.957 -2.007 1.00 2.42 C ATOM 462 C GLY A 58 14.102 -3.016 -3.363 1.00 2.82 C ATOM 463 O GLY A 58 13.490 -2.008 -3.772 1.00 3.09 O ATOM 0 H GLY A 58 13.563 -1.292 -1.618 1.00 2.05 H new ATOM 0 HA2 GLY A 58 15.800 -2.656 -2.117 1.00 2.42 H new ATOM 0 HA3 GLY A 58 14.759 -3.950 -1.557 1.00 2.42 H new TER 467 GLY A 58 HETATM 468 ZN ZN A 201 2.500 3.788 -1.308 1.00 1.08 ZN