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 : amide:sc= -3.35 X(o=-5.7,f=-5.6!) USER MOD Set 1.2: A 20 SER OG : rot -170:sc= -2.32 USER MOD Set 2.1: A 12 SER OG : rot -119:sc= 0.548 USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0.284 USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.0604 (180deg=0) USER MOD Single : A 2 SER OG : rot -62:sc= 1.17 USER MOD Single : A 3 SER OG : rot -67:sc= 1.11 USER MOD Single : A 4 SER OG : rot -46:sc= 0.0191 USER MOD Single : A 7 GLN : amide:sc= -1.27 K(o=-1.3,f=-12!) USER MOD Single : A 10 SER OG : rot -49:sc= 0.363 USER MOD Single : A 21 GLN : amide:sc= -3.77 K(o=-3.8,f=-8!) USER MOD Single : A 22 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.023) USER MOD Single : A 25 GLN : amide:sc=-0.00713 X(o=-0.0071,f=-0.24) USER MOD Single : A 26 GLN : amide:sc= -2.04 K(o=-2,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.578 -11.944 -3.747 1.00 0.00 N ATOM 2 CA GLY A 1 3.681 -10.577 -4.329 1.00 0.00 C ATOM 3 C GLY A 1 2.342 -9.869 -4.386 1.00 0.00 C ATOM 4 O GLY A 1 1.294 -10.500 -4.257 1.00 0.00 O ATOM 0 H1 GLY A 1 4.104 -11.980 -2.851 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.579 -12.172 -3.571 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.979 -12.636 -4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.377 -9.984 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.096 -10.644 -5.335 1.00 0.00 H new ATOM 10 N SER A 2 2.379 -8.554 -4.580 1.00 0.00 N ATOM 11 CA SER A 2 1.159 -7.757 -4.654 1.00 0.00 C ATOM 12 C SER A 2 0.366 -7.852 -3.354 1.00 0.00 C ATOM 13 O SER A 2 0.492 -8.825 -2.610 1.00 0.00 O ATOM 14 CB SER A 2 0.294 -8.215 -5.831 1.00 0.00 C ATOM 15 OG SER A 2 -0.518 -9.320 -5.471 1.00 0.00 O ATOM 0 H SER A 2 3.240 -8.018 -4.689 1.00 0.00 H new ATOM 0 HA SER A 2 1.444 -6.716 -4.808 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.336 -7.391 -6.165 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.933 -8.488 -6.671 1.00 0.00 H new ATOM 0 HG SER A 2 0.052 -10.080 -5.231 1.00 0.00 H new ATOM 21 N SER A 3 -0.457 -6.837 -3.093 1.00 0.00 N ATOM 22 CA SER A 3 -1.285 -6.798 -1.885 1.00 0.00 C ATOM 23 C SER A 3 -0.504 -7.274 -0.669 1.00 0.00 C ATOM 24 O SER A 3 -1.001 -8.034 0.163 1.00 0.00 O ATOM 25 CB SER A 3 -2.517 -7.661 -2.093 1.00 0.00 C ATOM 26 OG SER A 3 -3.164 -7.953 -0.867 1.00 0.00 O ATOM 0 H SER A 3 -0.569 -6.028 -3.703 1.00 0.00 H new ATOM 0 HA SER A 3 -1.588 -5.767 -1.701 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.212 -7.149 -2.759 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.231 -8.591 -2.585 1.00 0.00 H new ATOM 0 HG SER A 3 -2.589 -8.532 -0.324 1.00 0.00 H new ATOM 32 N SER A 4 0.727 -6.816 -0.592 1.00 0.00 N ATOM 33 CA SER A 4 1.623 -7.192 0.523 1.00 0.00 C ATOM 34 C SER A 4 1.307 -6.427 1.800 1.00 0.00 C ATOM 35 O SER A 4 1.760 -6.790 2.886 1.00 0.00 O ATOM 36 CB SER A 4 3.107 -6.990 0.177 1.00 0.00 C ATOM 37 OG SER A 4 3.930 -7.817 0.983 1.00 0.00 O ATOM 0 H SER A 4 1.145 -6.185 -1.276 1.00 0.00 H new ATOM 0 HA SER A 4 1.441 -8.254 0.690 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.274 -7.219 -0.876 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.380 -5.945 0.323 1.00 0.00 H new ATOM 0 HG SER A 4 3.643 -7.752 1.918 1.00 0.00 H new ATOM 43 N CYS A 5 0.518 -5.389 1.663 1.00 0.00 N ATOM 44 CA CYS A 5 0.108 -4.580 2.788 1.00 0.00 C ATOM 45 C CYS A 5 -1.395 -4.779 3.031 1.00 0.00 C ATOM 46 O CYS A 5 -2.201 -4.598 2.118 1.00 0.00 O ATOM 47 CB CYS A 5 0.422 -3.095 2.514 1.00 0.00 C ATOM 48 SG CYS A 5 2.153 -2.617 2.800 1.00 0.00 S ATOM 0 H CYS A 5 0.141 -5.080 0.767 1.00 0.00 H new ATOM 0 HA CYS A 5 0.657 -4.885 3.679 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.163 -2.868 1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.219 -2.480 3.145 1.00 0.00 H new ATOM 53 N PRO A 6 -1.793 -5.204 4.246 1.00 0.00 N ATOM 54 CA PRO A 6 -3.211 -5.480 4.568 1.00 0.00 C ATOM 55 C PRO A 6 -4.096 -4.240 4.787 1.00 0.00 C ATOM 56 O PRO A 6 -5.319 -4.357 4.864 1.00 0.00 O ATOM 57 CB PRO A 6 -3.111 -6.284 5.865 1.00 0.00 C ATOM 58 CG PRO A 6 -1.849 -5.810 6.502 1.00 0.00 C ATOM 59 CD PRO A 6 -0.896 -5.545 5.370 1.00 0.00 C ATOM 0 HA PRO A 6 -3.696 -5.984 3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.972 -6.106 6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.077 -7.355 5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -2.021 -4.907 7.088 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.448 -6.561 7.183 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.213 -4.728 5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.284 -6.419 5.146 1.00 0.00 H new ATOM 67 N GLN A 7 -3.487 -3.069 4.897 1.00 0.00 N ATOM 68 CA GLN A 7 -4.196 -1.834 5.114 1.00 0.00 C ATOM 69 C GLN A 7 -4.894 -1.371 3.849 1.00 0.00 C ATOM 70 O GLN A 7 -5.933 -0.711 3.903 1.00 0.00 O ATOM 71 CB GLN A 7 -3.200 -0.758 5.532 1.00 0.00 C ATOM 72 CG GLN A 7 -2.460 -1.031 6.823 1.00 0.00 C ATOM 73 CD GLN A 7 -1.412 -2.121 6.696 1.00 0.00 C ATOM 74 OE1 GLN A 7 -1.096 -2.570 5.595 1.00 0.00 O ATOM 75 NE2 GLN A 7 -0.862 -2.546 7.827 1.00 0.00 N ATOM 0 H GLN A 7 -2.475 -2.957 4.836 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.944 -2.002 5.889 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.469 -0.632 4.733 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.732 0.188 5.630 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.980 -0.112 7.159 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.178 -1.315 7.592 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.154 -2.145 8.718 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.147 -3.273 7.805 1.00 0.00 H new ATOM 84 N PHE A 8 -4.290 -1.682 2.714 1.00 0.00 N ATOM 85 CA PHE A 8 -4.816 -1.261 1.438 1.00 0.00 C ATOM 86 C PHE A 8 -4.599 -2.368 0.388 1.00 0.00 C ATOM 87 O PHE A 8 -3.463 -2.796 0.186 1.00 0.00 O ATOM 88 CB PHE A 8 -4.039 -0.001 1.048 1.00 0.00 C ATOM 89 CG PHE A 8 -3.721 0.899 2.211 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.624 1.857 2.644 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.513 0.775 2.889 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.330 2.660 3.716 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.222 1.586 3.959 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.130 2.530 4.376 1.00 0.00 C ATOM 0 H PHE A 8 -3.430 -2.228 2.657 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.887 -1.063 1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.108 -0.295 0.563 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.618 0.560 0.314 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.568 1.972 2.132 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.796 0.033 2.571 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.045 3.399 4.044 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.278 1.482 4.473 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.902 3.167 5.218 1.00 0.00 H new ATOM 104 N PRO A 9 -5.661 -2.875 -0.287 1.00 0.00 N ATOM 105 CA PRO A 9 -5.497 -3.950 -1.279 1.00 0.00 C ATOM 106 C PRO A 9 -5.049 -3.480 -2.661 1.00 0.00 C ATOM 107 O PRO A 9 -4.724 -4.290 -3.530 1.00 0.00 O ATOM 108 CB PRO A 9 -6.892 -4.563 -1.353 1.00 0.00 C ATOM 109 CG PRO A 9 -7.827 -3.441 -1.041 1.00 0.00 C ATOM 110 CD PRO A 9 -7.088 -2.509 -0.107 1.00 0.00 C ATOM 0 HA PRO A 9 -4.706 -4.637 -0.977 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.089 -4.977 -2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.003 -5.379 -0.638 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.125 -2.921 -1.951 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.738 -3.815 -0.574 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.267 -1.464 -0.362 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.407 -2.644 0.926 1.00 0.00 H new ATOM 118 N SER A 10 -5.059 -2.183 -2.864 1.00 0.00 N ATOM 119 CA SER A 10 -4.683 -1.588 -4.150 1.00 0.00 C ATOM 120 C SER A 10 -3.324 -0.877 -4.115 1.00 0.00 C ATOM 121 O SER A 10 -2.998 -0.136 -5.043 1.00 0.00 O ATOM 122 CB SER A 10 -5.762 -0.606 -4.612 1.00 0.00 C ATOM 123 OG SER A 10 -5.639 -0.328 -5.996 1.00 0.00 O ATOM 0 H SER A 10 -5.325 -1.502 -2.152 1.00 0.00 H new ATOM 0 HA SER A 10 -4.594 -2.414 -4.856 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.749 -1.022 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.683 0.320 -4.043 1.00 0.00 H new ATOM 0 HG SER A 10 -4.707 -0.107 -6.204 1.00 0.00 H new ATOM 129 N CYS A 11 -2.547 -1.056 -3.049 1.00 0.00 N ATOM 130 CA CYS A 11 -1.270 -0.375 -2.934 1.00 0.00 C ATOM 131 C CYS A 11 -0.306 -0.791 -4.040 1.00 0.00 C ATOM 132 O CYS A 11 0.139 -1.936 -4.081 1.00 0.00 O ATOM 133 CB CYS A 11 -0.624 -0.667 -1.579 1.00 0.00 C ATOM 134 SG CYS A 11 0.807 0.400 -1.226 1.00 0.00 S ATOM 0 H CYS A 11 -2.780 -1.662 -2.262 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.470 0.692 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.368 -0.538 -0.793 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.308 -1.710 -1.551 1.00 0.00 H new ATOM 139 N SER A 12 0.047 0.153 -4.914 1.00 0.00 N ATOM 140 CA SER A 12 0.994 -0.130 -5.979 1.00 0.00 C ATOM 141 C SER A 12 2.249 -0.727 -5.389 1.00 0.00 C ATOM 142 O SER A 12 2.663 -0.324 -4.300 1.00 0.00 O ATOM 143 CB SER A 12 1.343 1.147 -6.740 1.00 0.00 C ATOM 144 OG SER A 12 2.584 1.024 -7.413 1.00 0.00 O ATOM 0 H SER A 12 -0.308 1.109 -4.902 1.00 0.00 H new ATOM 0 HA SER A 12 0.540 -0.837 -6.674 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.557 1.369 -7.461 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.385 1.986 -6.046 1.00 0.00 H new ATOM 0 HG SER A 12 3.208 1.699 -7.074 1.00 0.00 H new ATOM 150 N PRO A 13 2.899 -1.687 -6.069 1.00 0.00 N ATOM 151 CA PRO A 13 4.111 -2.269 -5.531 1.00 0.00 C ATOM 152 C PRO A 13 5.064 -1.167 -5.078 1.00 0.00 C ATOM 153 O PRO A 13 5.846 -1.345 -4.139 1.00 0.00 O ATOM 154 CB PRO A 13 4.709 -3.078 -6.712 1.00 0.00 C ATOM 155 CG PRO A 13 3.857 -2.765 -7.901 1.00 0.00 C ATOM 156 CD PRO A 13 2.538 -2.266 -7.379 1.00 0.00 C ATOM 0 HA PRO A 13 3.930 -2.898 -4.659 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.747 -2.797 -6.891 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.701 -4.146 -6.497 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.333 -2.012 -8.529 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.716 -3.652 -8.519 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.097 -1.522 -8.042 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.812 -3.073 -7.278 1.00 0.00 H new ATOM 164 N SER A 14 4.970 -0.007 -5.737 1.00 0.00 N ATOM 165 CA SER A 14 5.832 1.122 -5.396 1.00 0.00 C ATOM 166 C SER A 14 5.506 1.706 -4.030 1.00 0.00 C ATOM 167 O SER A 14 6.402 2.095 -3.282 1.00 0.00 O ATOM 168 CB SER A 14 5.730 2.210 -6.466 1.00 0.00 C ATOM 169 OG SER A 14 4.590 3.025 -6.258 1.00 0.00 O ATOM 0 H SER A 14 4.315 0.171 -6.498 1.00 0.00 H new ATOM 0 HA SER A 14 6.853 0.744 -5.355 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.629 2.826 -6.449 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.677 1.750 -7.453 1.00 0.00 H new ATOM 0 HG SER A 14 4.549 3.713 -6.954 1.00 0.00 H new ATOM 175 N CYS A 15 4.227 1.762 -3.704 1.00 0.00 N ATOM 176 CA CYS A 15 3.803 2.294 -2.421 1.00 0.00 C ATOM 177 C CYS A 15 3.832 1.222 -1.340 1.00 0.00 C ATOM 178 O CYS A 15 3.411 1.467 -0.211 1.00 0.00 O ATOM 179 CB CYS A 15 2.409 2.914 -2.521 1.00 0.00 C ATOM 180 SG CYS A 15 2.346 4.392 -3.584 1.00 0.00 S ATOM 0 H CYS A 15 3.467 1.447 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 15 4.509 3.075 -2.140 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.715 2.168 -2.908 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.066 3.180 -1.521 1.00 0.00 H new ATOM 185 N ALA A 16 4.332 0.031 -1.674 1.00 0.00 N ATOM 186 CA ALA A 16 4.399 -1.040 -0.688 1.00 0.00 C ATOM 187 C ALA A 16 5.860 -1.439 -0.446 1.00 0.00 C ATOM 188 O ALA A 16 6.711 -1.194 -1.301 1.00 0.00 O ATOM 189 CB ALA A 16 3.557 -2.227 -1.132 1.00 0.00 C ATOM 0 H ALA A 16 4.688 -0.210 -2.599 1.00 0.00 H new ATOM 0 HA ALA A 16 3.987 -0.684 0.257 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.619 -3.017 -0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.519 -1.915 -1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.929 -2.601 -2.086 1.00 0.00 H new ATOM 195 N PRO A 17 6.197 -2.026 0.723 1.00 0.00 N ATOM 196 CA PRO A 17 5.251 -2.353 1.795 1.00 0.00 C ATOM 197 C PRO A 17 5.139 -1.306 2.909 1.00 0.00 C ATOM 198 O PRO A 17 4.732 -1.638 4.018 1.00 0.00 O ATOM 199 CB PRO A 17 5.888 -3.607 2.360 1.00 0.00 C ATOM 200 CG PRO A 17 7.343 -3.284 2.333 1.00 0.00 C ATOM 201 CD PRO A 17 7.563 -2.469 1.080 1.00 0.00 C ATOM 0 HA PRO A 17 4.232 -2.434 1.416 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.540 -3.816 3.371 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.658 -4.484 1.756 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.635 -2.723 3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.945 -4.193 2.319 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.227 -1.623 1.261 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.014 -3.064 0.286 1.00 0.00 H new ATOM 209 N GLN A 18 5.488 -0.054 2.635 1.00 0.00 N ATOM 210 CA GLN A 18 5.384 1.001 3.660 1.00 0.00 C ATOM 211 C GLN A 18 4.020 0.931 4.350 1.00 0.00 C ATOM 212 O GLN A 18 3.864 1.311 5.510 1.00 0.00 O ATOM 213 CB GLN A 18 5.585 2.400 3.057 1.00 0.00 C ATOM 214 CG GLN A 18 4.352 3.019 2.405 1.00 0.00 C ATOM 215 CD GLN A 18 4.464 4.525 2.275 1.00 0.00 C ATOM 216 OE1 GLN A 18 5.464 5.122 2.673 1.00 0.00 O ATOM 217 NE2 GLN A 18 3.433 5.149 1.715 1.00 0.00 N ATOM 0 H GLN A 18 5.840 0.261 1.731 1.00 0.00 H new ATOM 0 HA GLN A 18 6.175 0.830 4.390 1.00 0.00 H new ATOM 0 HB2 GLN A 18 5.932 3.069 3.844 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.379 2.345 2.312 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.208 2.581 1.417 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.469 2.772 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.624 4.614 1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.451 6.162 1.601 1.00 0.00 H new ATOM 226 N CYS A 19 3.054 0.417 3.607 1.00 0.00 N ATOM 227 CA CYS A 19 1.688 0.244 4.084 1.00 0.00 C ATOM 228 C CYS A 19 1.062 1.553 4.577 1.00 0.00 C ATOM 229 O CYS A 19 0.461 1.588 5.651 1.00 0.00 O ATOM 230 CB CYS A 19 1.633 -0.788 5.214 1.00 0.00 C ATOM 231 SG CYS A 19 2.279 -2.452 4.820 1.00 0.00 S ATOM 0 H CYS A 19 3.195 0.104 2.646 1.00 0.00 H new ATOM 0 HA CYS A 19 1.111 -0.106 3.228 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.192 -0.396 6.064 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.596 -0.890 5.534 1.00 0.00 H new ATOM 236 N SER A 20 1.186 2.627 3.797 1.00 0.00 N ATOM 237 CA SER A 20 0.596 3.913 4.189 1.00 0.00 C ATOM 238 C SER A 20 -0.404 4.406 3.145 1.00 0.00 C ATOM 239 O SER A 20 -0.107 4.444 1.950 1.00 0.00 O ATOM 240 CB SER A 20 1.676 4.973 4.414 1.00 0.00 C ATOM 241 OG SER A 20 2.958 4.382 4.543 1.00 0.00 O ATOM 0 H SER A 20 1.680 2.637 2.905 1.00 0.00 H new ATOM 0 HA SER A 20 0.067 3.750 5.128 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.679 5.675 3.580 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.445 5.546 5.312 1.00 0.00 H new ATOM 0 HG SER A 20 3.601 5.058 4.841 1.00 0.00 H new ATOM 247 N GLN A 21 -1.596 4.778 3.610 1.00 0.00 N ATOM 248 CA GLN A 21 -2.654 5.264 2.738 1.00 0.00 C ATOM 249 C GLN A 21 -2.186 6.413 1.853 1.00 0.00 C ATOM 250 O GLN A 21 -2.657 6.579 0.730 1.00 0.00 O ATOM 251 CB GLN A 21 -3.866 5.719 3.559 1.00 0.00 C ATOM 252 CG GLN A 21 -5.081 5.936 2.693 1.00 0.00 C ATOM 253 CD GLN A 21 -5.286 7.391 2.319 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.398 8.030 1.754 1.00 0.00 O ATOM 255 NE2 GLN A 21 -6.461 7.923 2.634 1.00 0.00 N ATOM 0 H GLN A 21 -1.851 4.750 4.597 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.937 4.431 2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.091 4.971 4.320 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.623 6.644 4.083 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.984 5.343 1.784 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.965 5.573 3.218 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.168 7.356 3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.656 8.898 2.408 1.00 0.00 H new ATOM 264 N GLN A 22 -1.284 7.223 2.380 1.00 0.00 N ATOM 265 CA GLN A 22 -0.780 8.385 1.646 1.00 0.00 C ATOM 266 C GLN A 22 -0.290 8.017 0.244 1.00 0.00 C ATOM 267 O GLN A 22 -0.740 8.600 -0.741 1.00 0.00 O ATOM 268 CB GLN A 22 0.331 9.109 2.428 1.00 0.00 C ATOM 269 CG GLN A 22 -0.200 10.058 3.491 1.00 0.00 C ATOM 270 CD GLN A 22 0.427 11.436 3.410 1.00 0.00 C ATOM 271 OE1 GLN A 22 0.947 11.953 4.398 1.00 0.00 O ATOM 272 NE2 GLN A 22 0.380 12.039 2.227 1.00 0.00 N ATOM 0 H GLN A 22 -0.883 7.103 3.310 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.623 9.067 1.534 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.974 8.367 2.902 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.952 9.669 1.729 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.281 10.148 3.385 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.011 9.635 4.477 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.061 11.573 1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.785 12.968 2.112 1.00 0.00 H new ATOM 281 N CYS A 23 0.632 7.064 0.146 1.00 0.00 N ATOM 282 CA CYS A 23 1.160 6.663 -1.151 1.00 0.00 C ATOM 283 C CYS A 23 0.222 5.697 -1.869 1.00 0.00 C ATOM 284 O CYS A 23 -0.059 5.863 -3.056 1.00 0.00 O ATOM 285 CB CYS A 23 2.551 6.031 -0.997 1.00 0.00 C ATOM 286 SG CYS A 23 3.443 5.772 -2.572 1.00 0.00 S ATOM 0 H CYS A 23 1.025 6.560 0.941 1.00 0.00 H new ATOM 0 HA CYS A 23 1.243 7.563 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.156 6.667 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.446 5.071 -0.491 1.00 0.00 H new ATOM 291 N CYS A 24 -0.240 4.672 -1.159 1.00 0.00 N ATOM 292 CA CYS A 24 -1.114 3.671 -1.759 1.00 0.00 C ATOM 293 C CYS A 24 -2.440 4.282 -2.209 1.00 0.00 C ATOM 294 O CYS A 24 -3.014 3.861 -3.213 1.00 0.00 O ATOM 295 CB CYS A 24 -1.387 2.527 -0.777 1.00 0.00 C ATOM 296 SG CYS A 24 0.098 1.830 0.032 1.00 0.00 S ATOM 0 H CYS A 24 -0.025 4.514 -0.174 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.598 3.278 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.068 2.886 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.902 1.727 -1.309 1.00 0.00 H new ATOM 301 N GLN A 25 -2.942 5.250 -1.447 1.00 0.00 N ATOM 302 CA GLN A 25 -4.224 5.877 -1.772 1.00 0.00 C ATOM 303 C GLN A 25 -4.090 7.212 -2.504 1.00 0.00 C ATOM 304 O GLN A 25 -4.356 7.295 -3.703 1.00 0.00 O ATOM 305 CB GLN A 25 -5.049 6.050 -0.494 1.00 0.00 C ATOM 306 CG GLN A 25 -6.438 5.476 -0.614 1.00 0.00 C ATOM 307 CD GLN A 25 -7.503 6.374 -0.016 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.088 6.058 1.020 1.00 0.00 O ATOM 309 NE2 GLN A 25 -7.762 7.501 -0.668 1.00 0.00 N ATOM 0 H GLN A 25 -2.489 5.615 -0.609 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.733 5.208 -2.465 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.532 5.567 0.335 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.119 7.111 -0.252 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.664 5.304 -1.666 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.468 4.506 -0.118 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.253 7.724 -1.523 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.470 8.144 -0.313 1.00 0.00 H new ATOM 318 N GLN A 26 -3.668 8.236 -1.789 1.00 0.00 N ATOM 319 CA GLN A 26 -3.484 9.580 -2.375 1.00 0.00 C ATOM 320 C GLN A 26 -4.715 10.007 -3.190 1.00 0.00 C ATOM 321 O GLN A 26 -5.669 9.242 -3.325 1.00 0.00 O ATOM 322 CB GLN A 26 -2.219 9.560 -3.234 1.00 0.00 C ATOM 323 CG GLN A 26 -2.436 9.140 -4.682 1.00 0.00 C ATOM 324 CD GLN A 26 -2.012 10.207 -5.672 1.00 0.00 C ATOM 325 OE1 GLN A 26 -2.707 10.470 -6.655 1.00 0.00 O ATOM 326 NE2 GLN A 26 -0.866 10.828 -5.420 1.00 0.00 N ATOM 0 H GLN A 26 -3.441 8.178 -0.796 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.372 10.317 -1.580 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.773 10.554 -3.222 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.498 8.882 -2.778 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.876 8.225 -4.878 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.490 8.908 -4.834 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.322 10.579 -4.594 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.530 11.554 -6.052 1.00 0.00 H new ATOM 335 N PRO A 27 -4.724 11.241 -3.741 1.00 0.00 N ATOM 336 CA PRO A 27 -5.861 11.731 -4.527 1.00 0.00 C ATOM 337 C PRO A 27 -5.911 11.112 -5.920 1.00 0.00 C ATOM 338 O PRO A 27 -5.498 9.942 -6.063 1.00 0.00 O ATOM 339 CB PRO A 27 -5.601 13.233 -4.619 1.00 0.00 C ATOM 340 CG PRO A 27 -4.120 13.360 -4.545 1.00 0.00 C ATOM 341 CD PRO A 27 -3.649 12.253 -3.640 1.00 0.00 C ATOM 342 OXT PRO A 27 -6.365 11.803 -6.856 1.00 0.00 O ATOM 0 HA PRO A 27 -6.817 11.476 -4.069 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.989 13.647 -5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.087 13.771 -3.805 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -3.672 13.271 -5.535 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.832 14.334 -4.151 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -2.689 11.852 -3.964 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.520 12.600 -2.615 1.00 0.00 H new TER 350 PRO A 27