USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 161 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 18 GLN :FLIP amide:sc= -2.53 F(o=-5.5,f=-4.7) USER MOD Set 1.2: A 20 SER OG : rot -170:sc= -2.12 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0257 USER MOD Single : A 3 SER OG : rot -55:sc= 1.11 USER MOD Single : A 4 SER OG : rot -43:sc= 0.022 USER MOD Single : A 7 GLN : amide:sc= -4.99! C(o=-5!,f=-8.2!) USER MOD Single : A 10 SER OG : rot -47:sc= 0.403 USER MOD Single : A 12 SER OG : rot 180:sc= 0.185 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.48! X(o=-1.5!,f=-1) USER MOD Single : A 22 GLN : amide:sc= -0.12 K(o=-0.12,f=-0.79) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.952 -12.180 -5.372 1.00 0.00 N ATOM 2 CA GLY A 1 2.026 -10.863 -4.682 1.00 0.00 C ATOM 3 C GLY A 1 0.733 -10.078 -4.789 1.00 0.00 C ATOM 4 O GLY A 1 0.659 -9.088 -5.517 1.00 0.00 O ATOM 0 H1 GLY A 1 2.860 -12.677 -5.270 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.194 -12.752 -4.948 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.750 -12.032 -6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.266 -11.020 -3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.839 -10.277 -5.110 1.00 0.00 H new ATOM 10 N SER A 2 -0.287 -10.522 -4.062 1.00 0.00 N ATOM 11 CA SER A 2 -1.584 -9.854 -4.076 1.00 0.00 C ATOM 12 C SER A 2 -1.728 -8.921 -2.878 1.00 0.00 C ATOM 13 O SER A 2 -2.326 -9.285 -1.865 1.00 0.00 O ATOM 14 CB SER A 2 -2.712 -10.885 -4.074 1.00 0.00 C ATOM 15 OG SER A 2 -2.303 -12.089 -3.448 1.00 0.00 O ATOM 0 H SER A 2 -0.241 -11.341 -3.456 1.00 0.00 H new ATOM 0 HA SER A 2 -1.649 -9.258 -4.987 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.580 -10.478 -3.554 1.00 0.00 H new ATOM 0 HB3 SER A 2 -3.022 -11.091 -5.098 1.00 0.00 H new ATOM 0 HG SER A 2 -3.043 -12.731 -3.458 1.00 0.00 H new ATOM 21 N SER A 3 -1.174 -7.718 -3.000 1.00 0.00 N ATOM 22 CA SER A 3 -1.239 -6.734 -1.925 1.00 0.00 C ATOM 23 C SER A 3 -0.444 -7.209 -0.715 1.00 0.00 C ATOM 24 O SER A 3 -0.939 -7.971 0.116 1.00 0.00 O ATOM 25 CB SER A 3 -2.690 -6.456 -1.545 1.00 0.00 C ATOM 26 OG SER A 3 -2.911 -6.595 -0.151 1.00 0.00 O ATOM 0 H SER A 3 -0.676 -7.402 -3.832 1.00 0.00 H new ATOM 0 HA SER A 3 -0.794 -5.804 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.959 -5.446 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.344 -7.141 -2.086 1.00 0.00 H new ATOM 0 HG SER A 3 -2.617 -7.483 0.140 1.00 0.00 H new ATOM 32 N SER A 4 0.796 -6.756 -0.638 1.00 0.00 N ATOM 33 CA SER A 4 1.682 -7.144 0.478 1.00 0.00 C ATOM 34 C SER A 4 1.355 -6.387 1.757 1.00 0.00 C ATOM 35 O SER A 4 1.803 -6.754 2.843 1.00 0.00 O ATOM 36 CB SER A 4 3.168 -6.939 0.147 1.00 0.00 C ATOM 37 OG SER A 4 3.984 -7.769 0.956 1.00 0.00 O ATOM 0 H SER A 4 1.220 -6.126 -1.319 1.00 0.00 H new ATOM 0 HA SER A 4 1.500 -8.207 0.634 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.345 -7.162 -0.905 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.439 -5.894 0.301 1.00 0.00 H new ATOM 0 HG SER A 4 3.659 -7.746 1.880 1.00 0.00 H new ATOM 43 N CYS A 5 0.563 -5.352 1.619 1.00 0.00 N ATOM 44 CA CYS A 5 0.145 -4.549 2.747 1.00 0.00 C ATOM 45 C CYS A 5 -1.358 -4.749 2.983 1.00 0.00 C ATOM 46 O CYS A 5 -2.160 -4.564 2.067 1.00 0.00 O ATOM 47 CB CYS A 5 0.451 -3.063 2.484 1.00 0.00 C ATOM 48 SG CYS A 5 2.178 -2.572 2.775 1.00 0.00 S ATOM 0 H CYS A 5 0.189 -5.041 0.723 1.00 0.00 H new ATOM 0 HA CYS A 5 0.693 -4.861 3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.192 -2.831 1.451 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.195 -2.456 3.118 1.00 0.00 H new ATOM 53 N PRO A 6 -1.762 -5.179 4.192 1.00 0.00 N ATOM 54 CA PRO A 6 -3.179 -5.458 4.506 1.00 0.00 C ATOM 55 C PRO A 6 -4.075 -4.225 4.739 1.00 0.00 C ATOM 56 O PRO A 6 -5.299 -4.355 4.769 1.00 0.00 O ATOM 57 CB PRO A 6 -3.083 -6.279 5.792 1.00 0.00 C ATOM 58 CG PRO A 6 -1.825 -5.815 6.440 1.00 0.00 C ATOM 59 CD PRO A 6 -0.867 -5.529 5.317 1.00 0.00 C ATOM 0 HA PRO A 6 -3.658 -5.949 3.658 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.946 -6.110 6.436 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.049 -7.347 5.579 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.001 -4.923 7.041 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.426 -6.577 7.110 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.190 -4.711 5.563 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.248 -6.396 5.085 1.00 0.00 H new ATOM 67 N GLN A 7 -3.487 -3.045 4.909 1.00 0.00 N ATOM 68 CA GLN A 7 -4.240 -1.834 5.143 1.00 0.00 C ATOM 69 C GLN A 7 -4.913 -1.355 3.869 1.00 0.00 C ATOM 70 O GLN A 7 -5.964 -0.717 3.909 1.00 0.00 O ATOM 71 CB GLN A 7 -3.297 -0.732 5.627 1.00 0.00 C ATOM 72 CG GLN A 7 -2.644 -0.946 6.987 1.00 0.00 C ATOM 73 CD GLN A 7 -2.835 -2.335 7.576 1.00 0.00 C ATOM 74 OE1 GLN A 7 -3.933 -2.891 7.561 1.00 0.00 O ATOM 75 NE2 GLN A 7 -1.758 -2.896 8.114 1.00 0.00 N ATOM 0 H GLN A 7 -2.476 -2.909 4.887 1.00 0.00 H new ATOM 0 HA GLN A 7 -5.001 -2.051 5.893 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.508 -0.608 4.885 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.854 0.204 5.659 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.576 -0.749 6.896 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.045 -0.212 7.686 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.867 -2.400 8.105 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.822 -3.822 8.536 1.00 0.00 H new ATOM 84 N PHE A 8 -4.276 -1.635 2.741 1.00 0.00 N ATOM 85 CA PHE A 8 -4.785 -1.199 1.460 1.00 0.00 C ATOM 86 C PHE A 8 -4.590 -2.308 0.409 1.00 0.00 C ATOM 87 O PHE A 8 -3.464 -2.762 0.208 1.00 0.00 O ATOM 88 CB PHE A 8 -3.976 0.043 1.072 1.00 0.00 C ATOM 89 CG PHE A 8 -3.628 0.924 2.240 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.510 1.884 2.706 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.412 0.769 2.893 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.185 2.661 3.788 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.093 1.548 3.979 1.00 0.00 C ATOM 94 CZ PHE A 8 -2.980 2.494 4.431 1.00 0.00 C ATOM 0 H PHE A 8 -3.405 -2.163 2.693 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.851 -0.976 1.512 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.057 -0.272 0.579 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.544 0.624 0.346 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.461 2.022 2.214 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.709 0.028 2.543 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.880 3.410 4.138 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.144 1.416 4.477 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.733 3.104 5.287 1.00 0.00 H new ATOM 104 N PRO A 9 -5.662 -2.788 -0.270 1.00 0.00 N ATOM 105 CA PRO A 9 -5.523 -3.863 -1.266 1.00 0.00 C ATOM 106 C PRO A 9 -5.074 -3.398 -2.651 1.00 0.00 C ATOM 107 O PRO A 9 -4.774 -4.213 -3.524 1.00 0.00 O ATOM 108 CB PRO A 9 -6.931 -4.447 -1.336 1.00 0.00 C ATOM 109 CG PRO A 9 -7.842 -3.305 -1.024 1.00 0.00 C ATOM 110 CD PRO A 9 -7.082 -2.389 -0.090 1.00 0.00 C ATOM 0 HA PRO A 9 -4.744 -4.565 -0.969 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.139 -4.858 -2.324 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.057 -5.259 -0.620 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.129 -2.779 -1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.761 -3.659 -0.557 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.237 -1.341 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.404 -2.516 0.943 1.00 0.00 H new ATOM 118 N SER A 10 -5.058 -2.100 -2.849 1.00 0.00 N ATOM 119 CA SER A 10 -4.679 -1.509 -4.135 1.00 0.00 C ATOM 120 C SER A 10 -3.309 -0.820 -4.106 1.00 0.00 C ATOM 121 O SER A 10 -2.976 -0.079 -5.031 1.00 0.00 O ATOM 122 CB SER A 10 -5.744 -0.508 -4.590 1.00 0.00 C ATOM 123 OG SER A 10 -5.613 -0.216 -5.970 1.00 0.00 O ATOM 0 H SER A 10 -5.305 -1.417 -2.133 1.00 0.00 H new ATOM 0 HA SER A 10 -4.607 -2.335 -4.843 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.736 -0.914 -4.394 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.655 0.411 -4.011 1.00 0.00 H new ATOM 0 HG SER A 10 -4.674 -0.025 -6.176 1.00 0.00 H new ATOM 129 N CYS A 11 -2.529 -1.015 -3.043 1.00 0.00 N ATOM 130 CA CYS A 11 -1.242 -0.354 -2.931 1.00 0.00 C ATOM 131 C CYS A 11 -0.292 -0.762 -4.050 1.00 0.00 C ATOM 132 O CYS A 11 0.142 -1.912 -4.112 1.00 0.00 O ATOM 133 CB CYS A 11 -0.590 -0.679 -1.586 1.00 0.00 C ATOM 134 SG CYS A 11 0.858 0.362 -1.229 1.00 0.00 S ATOM 0 H CYS A 11 -2.768 -1.620 -2.258 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.428 0.717 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.326 -0.553 -0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.289 -1.726 -1.578 1.00 0.00 H new ATOM 139 N SER A 12 0.065 0.192 -4.911 1.00 0.00 N ATOM 140 CA SER A 12 1.003 -0.081 -5.988 1.00 0.00 C ATOM 141 C SER A 12 2.266 -0.674 -5.412 1.00 0.00 C ATOM 142 O SER A 12 2.688 -0.275 -4.326 1.00 0.00 O ATOM 143 CB SER A 12 1.338 1.201 -6.746 1.00 0.00 C ATOM 144 OG SER A 12 2.571 1.085 -7.436 1.00 0.00 O ATOM 0 H SER A 12 -0.281 1.151 -4.880 1.00 0.00 H new ATOM 0 HA SER A 12 0.546 -0.786 -6.683 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.542 1.425 -7.456 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.387 2.037 -6.048 1.00 0.00 H new ATOM 0 HG SER A 12 2.759 1.920 -7.913 1.00 0.00 H new ATOM 150 N PRO A 13 2.915 -1.627 -6.104 1.00 0.00 N ATOM 151 CA PRO A 13 4.137 -2.205 -5.581 1.00 0.00 C ATOM 152 C PRO A 13 5.087 -1.098 -5.129 1.00 0.00 C ATOM 153 O PRO A 13 5.875 -1.273 -4.196 1.00 0.00 O ATOM 154 CB PRO A 13 4.730 -3.003 -6.770 1.00 0.00 C ATOM 155 CG PRO A 13 3.864 -2.691 -7.949 1.00 0.00 C ATOM 156 CD PRO A 13 2.546 -2.201 -7.414 1.00 0.00 C ATOM 0 HA PRO A 13 3.968 -2.841 -4.712 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.764 -2.713 -6.958 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.732 -4.073 -6.560 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.330 -1.933 -8.579 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.723 -3.577 -8.568 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.096 -1.455 -8.069 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.825 -3.012 -7.311 1.00 0.00 H new ATOM 164 N SER A 14 4.980 0.064 -5.784 1.00 0.00 N ATOM 165 CA SER A 14 5.834 1.198 -5.443 1.00 0.00 C ATOM 166 C SER A 14 5.506 1.774 -4.072 1.00 0.00 C ATOM 167 O SER A 14 6.403 2.178 -3.331 1.00 0.00 O ATOM 168 CB SER A 14 5.742 2.285 -6.515 1.00 0.00 C ATOM 169 OG SER A 14 6.803 2.170 -7.448 1.00 0.00 O ATOM 0 H SER A 14 4.320 0.239 -6.541 1.00 0.00 H new ATOM 0 HA SER A 14 6.858 0.826 -5.402 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.787 2.209 -7.034 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.772 3.268 -6.045 1.00 0.00 H new ATOM 0 HG SER A 14 6.722 2.875 -8.124 1.00 0.00 H new ATOM 175 N CYS A 15 4.228 1.805 -3.729 1.00 0.00 N ATOM 176 CA CYS A 15 3.808 2.327 -2.440 1.00 0.00 C ATOM 177 C CYS A 15 3.837 1.243 -1.372 1.00 0.00 C ATOM 178 O CYS A 15 3.380 1.464 -0.251 1.00 0.00 O ATOM 179 CB CYS A 15 2.413 2.946 -2.536 1.00 0.00 C ATOM 180 SG CYS A 15 2.335 4.398 -3.629 1.00 0.00 S ATOM 0 H CYS A 15 3.467 1.476 -4.323 1.00 0.00 H new ATOM 0 HA CYS A 15 4.513 3.106 -2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.714 2.192 -2.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.083 3.235 -1.538 1.00 0.00 H new ATOM 185 N ALA A 16 4.375 0.070 -1.706 1.00 0.00 N ATOM 186 CA ALA A 16 4.443 -1.013 -0.732 1.00 0.00 C ATOM 187 C ALA A 16 5.900 -1.435 -0.521 1.00 0.00 C ATOM 188 O ALA A 16 6.738 -1.204 -1.392 1.00 0.00 O ATOM 189 CB ALA A 16 3.577 -2.184 -1.178 1.00 0.00 C ATOM 0 H ALA A 16 4.762 -0.150 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 16 4.053 -0.663 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.639 -2.984 -0.440 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.542 -1.856 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.930 -2.551 -2.142 1.00 0.00 H new ATOM 195 N PRO A 17 6.250 -2.028 0.642 1.00 0.00 N ATOM 196 CA PRO A 17 5.316 -2.340 1.730 1.00 0.00 C ATOM 197 C PRO A 17 5.214 -1.274 2.828 1.00 0.00 C ATOM 198 O PRO A 17 4.790 -1.582 3.937 1.00 0.00 O ATOM 199 CB PRO A 17 5.953 -3.588 2.308 1.00 0.00 C ATOM 200 CG PRO A 17 7.411 -3.286 2.241 1.00 0.00 C ATOM 201 CD PRO A 17 7.614 -2.493 0.972 1.00 0.00 C ATOM 0 HA PRO A 17 4.293 -2.427 1.363 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.626 -3.770 3.332 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.698 -4.476 1.729 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.732 -2.716 3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.999 -4.204 2.226 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.298 -1.658 1.124 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.033 -3.108 0.176 1.00 0.00 H new ATOM 209 N GLN A 18 5.589 -0.028 2.540 1.00 0.00 N ATOM 210 CA GLN A 18 5.496 1.044 3.550 1.00 0.00 C ATOM 211 C GLN A 18 4.147 0.980 4.266 1.00 0.00 C ATOM 212 O GLN A 18 4.014 1.375 5.425 1.00 0.00 O ATOM 213 CB GLN A 18 5.680 2.432 2.918 1.00 0.00 C ATOM 214 CG GLN A 18 4.437 3.028 2.265 1.00 0.00 C ATOM 215 CD GLN A 18 4.528 4.534 2.119 1.00 0.00 C ATOM 216 OE1 GLN A 18 3.411 5.164 1.777 1.00 0.00 O flip ATOM 217 NE2 GLN A 18 5.590 5.126 2.313 1.00 0.00 N flip ATOM 0 H GLN A 18 5.955 0.268 1.635 1.00 0.00 H new ATOM 0 HA GLN A 18 6.299 0.889 4.270 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.029 3.119 3.689 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.468 2.368 2.168 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.295 2.578 1.282 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.560 2.776 2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.425 4.602 2.575 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.634 6.140 2.212 1.00 0.00 H new ATOM 226 N CYS A 19 3.168 0.451 3.554 1.00 0.00 N ATOM 227 CA CYS A 19 1.816 0.277 4.067 1.00 0.00 C ATOM 228 C CYS A 19 1.191 1.588 4.558 1.00 0.00 C ATOM 229 O CYS A 19 0.618 1.632 5.647 1.00 0.00 O ATOM 230 CB CYS A 19 1.810 -0.733 5.217 1.00 0.00 C ATOM 231 SG CYS A 19 2.310 -2.443 4.797 1.00 0.00 S ATOM 0 H CYS A 19 3.288 0.126 2.594 1.00 0.00 H new ATOM 0 HA CYS A 19 1.217 -0.088 3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.474 -0.365 5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.806 -0.764 5.640 1.00 0.00 H new ATOM 236 N SER A 20 1.284 2.653 3.762 1.00 0.00 N ATOM 237 CA SER A 20 0.695 3.938 4.157 1.00 0.00 C ATOM 238 C SER A 20 -0.344 4.414 3.141 1.00 0.00 C ATOM 239 O SER A 20 -0.085 4.451 1.938 1.00 0.00 O ATOM 240 CB SER A 20 1.771 5.010 4.337 1.00 0.00 C ATOM 241 OG SER A 20 3.062 4.432 4.421 1.00 0.00 O ATOM 0 H SER A 20 1.752 2.656 2.856 1.00 0.00 H new ATOM 0 HA SER A 20 0.197 3.778 5.113 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.736 5.708 3.501 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.568 5.585 5.241 1.00 0.00 H new ATOM 0 HG SER A 20 3.710 5.116 4.692 1.00 0.00 H new ATOM 247 N GLN A 21 -1.525 4.776 3.645 1.00 0.00 N ATOM 248 CA GLN A 21 -2.618 5.251 2.810 1.00 0.00 C ATOM 249 C GLN A 21 -2.183 6.393 1.899 1.00 0.00 C ATOM 250 O GLN A 21 -2.702 6.550 0.793 1.00 0.00 O ATOM 251 CB GLN A 21 -3.792 5.716 3.682 1.00 0.00 C ATOM 252 CG GLN A 21 -5.038 5.988 2.872 1.00 0.00 C ATOM 253 CD GLN A 21 -5.297 7.471 2.671 1.00 0.00 C ATOM 254 OE1 GLN A 21 -6.038 8.089 3.435 1.00 0.00 O ATOM 255 NE2 GLN A 21 -4.690 8.050 1.642 1.00 0.00 N ATOM 0 H GLN A 21 -1.746 4.747 4.640 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.930 4.416 2.183 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.008 4.955 4.432 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.506 6.620 4.219 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.946 5.505 1.899 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.896 5.538 3.372 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -4.084 7.501 1.033 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -4.830 9.044 1.461 1.00 0.00 H new ATOM 264 N GLN A 22 -1.260 7.211 2.383 1.00 0.00 N ATOM 265 CA GLN A 22 -0.790 8.369 1.621 1.00 0.00 C ATOM 266 C GLN A 22 -0.318 7.995 0.214 1.00 0.00 C ATOM 267 O GLN A 22 -0.800 8.556 -0.769 1.00 0.00 O ATOM 268 CB GLN A 22 0.319 9.128 2.375 1.00 0.00 C ATOM 269 CG GLN A 22 -0.215 10.072 3.441 1.00 0.00 C ATOM 270 CD GLN A 22 0.316 11.485 3.288 1.00 0.00 C ATOM 271 OE1 GLN A 22 1.443 11.693 2.838 1.00 0.00 O ATOM 272 NE2 GLN A 22 -0.497 12.466 3.664 1.00 0.00 N ATOM 0 H GLN A 22 -0.820 7.099 3.296 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.650 9.029 1.511 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.990 8.407 2.842 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.911 9.698 1.659 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.304 10.090 3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.054 9.691 4.426 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.423 12.248 4.032 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.195 13.437 3.585 1.00 0.00 H new ATOM 281 N CYS A 23 0.627 7.069 0.108 1.00 0.00 N ATOM 282 CA CYS A 23 1.141 6.671 -1.195 1.00 0.00 C ATOM 283 C CYS A 23 0.210 5.689 -1.897 1.00 0.00 C ATOM 284 O CYS A 23 -0.084 5.844 -3.082 1.00 0.00 O ATOM 285 CB CYS A 23 2.544 6.063 -1.060 1.00 0.00 C ATOM 286 SG CYS A 23 3.417 5.812 -2.646 1.00 0.00 S ATOM 0 H CYS A 23 1.049 6.584 0.900 1.00 0.00 H new ATOM 0 HA CYS A 23 1.199 7.571 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.148 6.712 -0.426 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.463 5.104 -0.549 1.00 0.00 H new ATOM 291 N CYS A 24 -0.228 4.663 -1.176 1.00 0.00 N ATOM 292 CA CYS A 24 -1.090 3.647 -1.765 1.00 0.00 C ATOM 293 C CYS A 24 -2.436 4.221 -2.201 1.00 0.00 C ATOM 294 O CYS A 24 -3.010 3.775 -3.194 1.00 0.00 O ATOM 295 CB CYS A 24 -1.332 2.498 -0.783 1.00 0.00 C ATOM 296 SG CYS A 24 0.173 1.823 0.010 1.00 0.00 S ATOM 0 H CYS A 24 -0.003 4.514 -0.192 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.570 3.273 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.010 2.844 -0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.839 1.690 -1.311 1.00 0.00 H new ATOM 301 N GLN A 25 -2.958 5.183 -1.445 1.00 0.00 N ATOM 302 CA GLN A 25 -4.262 5.759 -1.771 1.00 0.00 C ATOM 303 C GLN A 25 -4.181 7.124 -2.452 1.00 0.00 C ATOM 304 O GLN A 25 -4.442 7.242 -3.649 1.00 0.00 O ATOM 305 CB GLN A 25 -5.112 5.844 -0.500 1.00 0.00 C ATOM 306 CG GLN A 25 -6.439 5.136 -0.632 1.00 0.00 C ATOM 307 CD GLN A 25 -7.588 5.917 -0.027 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.006 6.943 -0.562 1.00 0.00 O ATOM 309 NE2 GLN A 25 -8.107 5.432 1.095 1.00 0.00 N ATOM 0 H GLN A 25 -2.509 5.575 -0.617 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.729 5.094 -2.498 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.556 5.412 0.332 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.288 6.892 -0.256 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.645 4.955 -1.687 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.375 4.161 -0.148 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.729 4.578 1.504 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.884 5.914 1.548 1.00 0.00 H new ATOM 318 N GLN A 26 -3.830 8.141 -1.696 1.00 0.00 N ATOM 319 CA GLN A 26 -3.724 9.490 -2.227 1.00 0.00 C ATOM 320 C GLN A 26 -2.802 10.345 -1.346 1.00 0.00 C ATOM 321 O GLN A 26 -2.641 10.054 -0.162 1.00 0.00 O ATOM 322 CB GLN A 26 -5.129 10.101 -2.319 1.00 0.00 C ATOM 323 CG GLN A 26 -5.259 11.516 -1.768 1.00 0.00 C ATOM 324 CD GLN A 26 -6.515 12.215 -2.251 1.00 0.00 C ATOM 325 OE1 GLN A 26 -7.602 12.003 -1.715 1.00 0.00 O ATOM 326 NE2 GLN A 26 -6.370 13.055 -3.270 1.00 0.00 N ATOM 0 H GLN A 26 -3.611 8.062 -0.703 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.284 9.459 -3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.438 10.106 -3.364 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.825 9.455 -1.784 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.264 11.479 -0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.387 12.099 -2.063 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.449 13.200 -3.684 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.179 13.555 -3.638 1.00 0.00 H new ATOM 335 N PRO A 27 -2.182 11.419 -1.892 1.00 0.00 N ATOM 336 CA PRO A 27 -1.291 12.279 -1.104 1.00 0.00 C ATOM 337 C PRO A 27 -2.037 13.033 -0.009 1.00 0.00 C ATOM 338 O PRO A 27 -3.285 13.041 -0.042 1.00 0.00 O ATOM 339 CB PRO A 27 -0.725 13.260 -2.134 1.00 0.00 C ATOM 340 CG PRO A 27 -1.732 13.281 -3.229 1.00 0.00 C ATOM 341 CD PRO A 27 -2.292 11.889 -3.295 1.00 0.00 C ATOM 342 OXT PRO A 27 -1.366 13.609 0.874 1.00 0.00 O ATOM 0 HA PRO A 27 -0.526 11.700 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -0.588 14.252 -1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 27 0.249 12.934 -2.498 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.517 14.009 -3.025 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -1.274 13.564 -4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.325 11.886 -3.642 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.724 11.257 -3.978 1.00 0.00 H new TER 350 PRO A 27