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 21 GLN : amide:sc= -3.25 K(o=-3.5,f=-7.8!) USER MOD Set 1.2: A 25 GLN : amide:sc= -0.255 X(o=-3.5,f=-3.9) USER MOD Set 2.1: A 18 GLN : amide:sc= -1.98! C(o=-3.4!,f=-7.1!) USER MOD Set 2.2: A 20 SER OG : rot -166:sc= -1.43! USER MOD Single : A 1 GLY N :NH3+ -132:sc= 0.00803 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -75:sc= -1.69! USER MOD Single : A 4 SER OG : rot -42:sc= 0.0233 USER MOD Single : A 7 GLN : amide:sc= -1.42 K(o=-1.4,f=-12!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.174 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0177 X(o=-0.018,f=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.072 -11.056 -5.817 1.00 0.00 N ATOM 2 CA GLY A 1 -4.102 -10.255 -6.614 1.00 0.00 C ATOM 3 C GLY A 1 -2.813 -9.988 -5.862 1.00 0.00 C ATOM 4 O GLY A 1 -2.342 -10.837 -5.105 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.440 -11.835 -6.399 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.595 -11.445 -4.979 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.860 -10.448 -5.515 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.876 -10.782 -7.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.561 -9.306 -6.891 1.00 0.00 H new ATOM 10 N SER A 2 -2.243 -8.806 -6.070 1.00 0.00 N ATOM 11 CA SER A 2 -1.001 -8.428 -5.406 1.00 0.00 C ATOM 12 C SER A 2 -1.257 -7.380 -4.327 1.00 0.00 C ATOM 13 O SER A 2 -1.714 -6.275 -4.618 1.00 0.00 O ATOM 14 CB SER A 2 0.006 -7.893 -6.426 1.00 0.00 C ATOM 15 OG SER A 2 0.302 -8.867 -7.411 1.00 0.00 O ATOM 0 H SER A 2 -2.622 -8.093 -6.693 1.00 0.00 H new ATOM 0 HA SER A 2 -0.587 -9.318 -4.931 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.396 -6.999 -6.903 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.923 -7.597 -5.916 1.00 0.00 H new ATOM 0 HG SER A 2 0.946 -8.499 -8.051 1.00 0.00 H new ATOM 21 N SER A 3 -0.959 -7.735 -3.082 1.00 0.00 N ATOM 22 CA SER A 3 -1.156 -6.829 -1.960 1.00 0.00 C ATOM 23 C SER A 3 -0.399 -7.315 -0.736 1.00 0.00 C ATOM 24 O SER A 3 -0.928 -8.063 0.086 1.00 0.00 O ATOM 25 CB SER A 3 -2.628 -6.712 -1.625 1.00 0.00 C ATOM 26 OG SER A 3 -2.905 -5.499 -0.951 1.00 0.00 O ATOM 0 H SER A 3 -0.579 -8.646 -2.826 1.00 0.00 H new ATOM 0 HA SER A 3 -0.773 -5.850 -2.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.217 -6.765 -2.540 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.930 -7.554 -1.002 1.00 0.00 H new ATOM 0 HG SER A 3 -2.590 -5.560 -0.025 1.00 0.00 H new ATOM 32 N SER A 4 0.839 -6.883 -0.631 1.00 0.00 N ATOM 33 CA SER A 4 1.696 -7.274 0.507 1.00 0.00 C ATOM 34 C SER A 4 1.365 -6.490 1.767 1.00 0.00 C ATOM 35 O SER A 4 1.819 -6.825 2.861 1.00 0.00 O ATOM 36 CB SER A 4 3.190 -7.101 0.202 1.00 0.00 C ATOM 37 OG SER A 4 3.974 -7.956 1.014 1.00 0.00 O ATOM 0 H SER A 4 1.288 -6.264 -1.306 1.00 0.00 H new ATOM 0 HA SER A 4 1.488 -8.331 0.673 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.378 -7.318 -0.849 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.482 -6.064 0.370 1.00 0.00 H new ATOM 0 HG SER A 4 3.622 -7.952 1.928 1.00 0.00 H new ATOM 43 N CYS A 5 0.557 -5.468 1.608 1.00 0.00 N ATOM 44 CA CYS A 5 0.135 -4.644 2.720 1.00 0.00 C ATOM 45 C CYS A 5 -1.363 -4.862 2.972 1.00 0.00 C ATOM 46 O CYS A 5 -2.176 -4.704 2.061 1.00 0.00 O ATOM 47 CB CYS A 5 0.408 -3.157 2.412 1.00 0.00 C ATOM 48 SG CYS A 5 2.127 -2.620 2.669 1.00 0.00 S ATOM 0 H CYS A 5 0.173 -5.183 0.707 1.00 0.00 H new ATOM 0 HA CYS A 5 0.697 -4.924 3.611 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.133 -2.960 1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.244 -2.547 3.036 1.00 0.00 H new ATOM 53 N PRO A 6 -1.749 -5.276 4.194 1.00 0.00 N ATOM 54 CA PRO A 6 -3.161 -5.566 4.528 1.00 0.00 C ATOM 55 C PRO A 6 -4.053 -4.336 4.772 1.00 0.00 C ATOM 56 O PRO A 6 -5.274 -4.466 4.870 1.00 0.00 O ATOM 57 CB PRO A 6 -3.036 -6.379 5.817 1.00 0.00 C ATOM 58 CG PRO A 6 -1.784 -5.876 6.451 1.00 0.00 C ATOM 59 CD PRO A 6 -0.839 -5.596 5.316 1.00 0.00 C ATOM 0 HA PRO A 6 -3.652 -6.065 3.693 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.898 -6.229 6.467 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.975 -7.447 5.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.975 -4.975 7.033 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.367 -6.615 7.135 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.171 -4.765 5.543 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.211 -6.458 5.092 1.00 0.00 H new ATOM 67 N GLN A 7 -3.455 -3.160 4.886 1.00 0.00 N ATOM 68 CA GLN A 7 -4.169 -1.933 5.132 1.00 0.00 C ATOM 69 C GLN A 7 -4.878 -1.439 3.884 1.00 0.00 C ATOM 70 O GLN A 7 -5.913 -0.777 3.962 1.00 0.00 O ATOM 71 CB GLN A 7 -3.174 -0.862 5.569 1.00 0.00 C ATOM 72 CG GLN A 7 -2.419 -1.165 6.844 1.00 0.00 C ATOM 73 CD GLN A 7 -1.368 -2.247 6.676 1.00 0.00 C ATOM 74 OE1 GLN A 7 -1.057 -2.661 5.560 1.00 0.00 O ATOM 75 NE2 GLN A 7 -0.809 -2.706 7.791 1.00 0.00 N ATOM 0 H GLN A 7 -2.445 -3.038 4.808 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.913 -2.125 5.905 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.453 -0.710 4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -3.710 0.078 5.698 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.939 -0.253 7.199 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.127 -1.472 7.613 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.097 -2.334 8.696 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.092 -3.430 7.741 1.00 0.00 H new ATOM 84 N PHE A 8 -4.284 -1.720 2.734 1.00 0.00 N ATOM 85 CA PHE A 8 -4.822 -1.261 1.476 1.00 0.00 C ATOM 86 C PHE A 8 -4.637 -2.338 0.390 1.00 0.00 C ATOM 87 O PHE A 8 -3.510 -2.776 0.157 1.00 0.00 O ATOM 88 CB PHE A 8 -4.037 0.001 1.108 1.00 0.00 C ATOM 89 CG PHE A 8 -3.710 0.879 2.283 1.00 0.00 C ATOM 90 CD1 PHE A 8 -4.603 1.841 2.727 1.00 0.00 C ATOM 91 CD2 PHE A 8 -2.501 0.737 2.956 1.00 0.00 C ATOM 92 CE1 PHE A 8 -4.299 2.631 3.806 1.00 0.00 C ATOM 93 CE2 PHE A 8 -2.202 1.532 4.036 1.00 0.00 C ATOM 94 CZ PHE A 8 -3.101 2.480 4.465 1.00 0.00 C ATOM 0 H PHE A 8 -3.426 -2.266 2.653 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.890 -1.056 1.554 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -3.109 -0.291 0.616 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -4.614 0.578 0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.547 1.970 2.219 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.790 -0.006 2.626 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.005 3.377 4.141 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -1.259 1.412 4.549 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.868 3.103 5.316 1.00 0.00 H new ATOM 104 N PRO A 9 -5.716 -2.809 -0.285 1.00 0.00 N ATOM 105 CA PRO A 9 -5.583 -3.854 -1.313 1.00 0.00 C ATOM 106 C PRO A 9 -5.127 -3.348 -2.681 1.00 0.00 C ATOM 107 O PRO A 9 -4.813 -4.136 -3.574 1.00 0.00 O ATOM 108 CB PRO A 9 -6.993 -4.434 -1.403 1.00 0.00 C ATOM 109 CG PRO A 9 -7.902 -3.308 -1.032 1.00 0.00 C ATOM 110 CD PRO A 9 -7.135 -2.424 -0.075 1.00 0.00 C ATOM 0 HA PRO A 9 -4.809 -4.570 -1.036 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.206 -4.798 -2.408 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.116 -5.279 -0.726 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.205 -2.748 -1.917 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.813 -3.684 -0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.298 -1.368 -0.290 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.445 -2.590 0.957 1.00 0.00 H new ATOM 118 N SER A 10 -5.122 -2.045 -2.843 1.00 0.00 N ATOM 119 CA SER A 10 -4.739 -1.412 -4.107 1.00 0.00 C ATOM 120 C SER A 10 -3.368 -0.725 -4.054 1.00 0.00 C ATOM 121 O SER A 10 -3.034 0.044 -4.955 1.00 0.00 O ATOM 122 CB SER A 10 -5.804 -0.397 -4.525 1.00 0.00 C ATOM 123 OG SER A 10 -7.069 -1.017 -4.677 1.00 0.00 O ATOM 0 H SER A 10 -5.381 -1.385 -2.110 1.00 0.00 H new ATOM 0 HA SER A 10 -4.663 -2.213 -4.843 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.871 0.393 -3.777 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.512 0.075 -5.463 1.00 0.00 H new ATOM 0 HG SER A 10 -7.732 -0.346 -4.943 1.00 0.00 H new ATOM 129 N CYS A 11 -2.591 -0.953 -2.996 1.00 0.00 N ATOM 130 CA CYS A 11 -1.301 -0.294 -2.863 1.00 0.00 C ATOM 131 C CYS A 11 -0.355 -0.671 -3.995 1.00 0.00 C ATOM 132 O CYS A 11 0.074 -1.820 -4.095 1.00 0.00 O ATOM 133 CB CYS A 11 -0.643 -0.657 -1.528 1.00 0.00 C ATOM 134 SG CYS A 11 0.814 0.368 -1.146 1.00 0.00 S ATOM 0 H CYS A 11 -2.832 -1.582 -2.230 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.489 0.779 -2.905 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.375 -0.549 -0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.346 -1.706 -1.549 1.00 0.00 H new ATOM 139 N SER A 12 0.004 0.309 -4.827 1.00 0.00 N ATOM 140 CA SER A 12 0.938 0.063 -5.913 1.00 0.00 C ATOM 141 C SER A 12 2.172 -0.604 -5.360 1.00 0.00 C ATOM 142 O SER A 12 2.606 -0.262 -4.258 1.00 0.00 O ATOM 143 CB SER A 12 1.322 1.372 -6.597 1.00 0.00 C ATOM 144 OG SER A 12 2.574 1.264 -7.256 1.00 0.00 O ATOM 0 H SER A 12 -0.337 1.268 -4.766 1.00 0.00 H new ATOM 0 HA SER A 12 0.464 -0.585 -6.651 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.552 1.647 -7.318 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.366 2.171 -5.857 1.00 0.00 H new ATOM 0 HG SER A 12 2.792 2.117 -7.686 1.00 0.00 H new ATOM 150 N PRO A 13 2.779 -1.560 -6.082 1.00 0.00 N ATOM 151 CA PRO A 13 3.968 -2.210 -5.574 1.00 0.00 C ATOM 152 C PRO A 13 4.964 -1.164 -5.077 1.00 0.00 C ATOM 153 O PRO A 13 5.729 -1.402 -4.138 1.00 0.00 O ATOM 154 CB PRO A 13 4.531 -2.996 -6.787 1.00 0.00 C ATOM 155 CG PRO A 13 3.684 -2.610 -7.957 1.00 0.00 C ATOM 156 CD PRO A 13 2.389 -2.074 -7.411 1.00 0.00 C ATOM 0 HA PRO A 13 3.765 -2.867 -4.728 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.577 -2.745 -6.963 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.486 -4.071 -6.610 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.187 -1.857 -8.564 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.503 -3.470 -8.601 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.979 -1.287 -8.044 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.629 -2.852 -7.336 1.00 0.00 H new ATOM 164 N SER A 14 4.922 0.020 -5.699 1.00 0.00 N ATOM 165 CA SER A 14 5.827 1.099 -5.318 1.00 0.00 C ATOM 166 C SER A 14 5.516 1.663 -3.940 1.00 0.00 C ATOM 167 O SER A 14 6.426 2.011 -3.187 1.00 0.00 O ATOM 168 CB SER A 14 5.808 2.215 -6.367 1.00 0.00 C ATOM 169 OG SER A 14 6.865 2.054 -7.297 1.00 0.00 O ATOM 0 H SER A 14 4.279 0.249 -6.457 1.00 0.00 H new ATOM 0 HA SER A 14 6.827 0.669 -5.270 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.853 2.210 -6.892 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.896 3.184 -5.875 1.00 0.00 H new ATOM 0 HG SER A 14 6.832 2.777 -7.958 1.00 0.00 H new ATOM 175 N CYS A 15 4.241 1.753 -3.605 1.00 0.00 N ATOM 176 CA CYS A 15 3.843 2.276 -2.311 1.00 0.00 C ATOM 177 C CYS A 15 3.883 1.194 -1.238 1.00 0.00 C ATOM 178 O CYS A 15 3.526 1.448 -0.090 1.00 0.00 O ATOM 179 CB CYS A 15 2.454 2.911 -2.386 1.00 0.00 C ATOM 180 SG CYS A 15 2.374 4.366 -3.479 1.00 0.00 S ATOM 0 H CYS A 15 3.467 1.472 -4.208 1.00 0.00 H new ATOM 0 HA CYS A 15 4.560 3.048 -2.032 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.741 2.165 -2.736 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.143 3.203 -1.383 1.00 0.00 H new ATOM 185 N ALA A 16 4.319 -0.016 -1.600 1.00 0.00 N ATOM 186 CA ALA A 16 4.390 -1.093 -0.628 1.00 0.00 C ATOM 187 C ALA A 16 5.856 -1.488 -0.398 1.00 0.00 C ATOM 188 O ALA A 16 6.694 -1.245 -1.266 1.00 0.00 O ATOM 189 CB ALA A 16 3.560 -2.264 -1.115 1.00 0.00 C ATOM 0 H ALA A 16 4.621 -0.265 -2.542 1.00 0.00 H new ATOM 0 HA ALA A 16 3.983 -0.765 0.328 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.611 -3.074 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.523 -1.950 -1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.948 -2.611 -2.073 1.00 0.00 H new ATOM 195 N PRO A 17 6.215 -2.069 0.770 1.00 0.00 N ATOM 196 CA PRO A 17 5.295 -2.398 1.865 1.00 0.00 C ATOM 197 C PRO A 17 5.207 -1.351 2.976 1.00 0.00 C ATOM 198 O PRO A 17 4.828 -1.680 4.096 1.00 0.00 O ATOM 199 CB PRO A 17 5.948 -3.649 2.416 1.00 0.00 C ATOM 200 CG PRO A 17 7.401 -3.317 2.359 1.00 0.00 C ATOM 201 CD PRO A 17 7.591 -2.502 1.102 1.00 0.00 C ATOM 0 HA PRO A 17 4.267 -2.483 1.512 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.621 -3.861 3.434 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.710 -4.527 1.816 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.708 -2.753 3.240 1.00 0.00 H new ATOM 0 HG3 PRO A 17 8.008 -4.222 2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.252 -1.651 1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 17 8.031 -3.095 0.300 1.00 0.00 H new ATOM 209 N GLN A 18 5.539 -0.100 2.686 1.00 0.00 N ATOM 210 CA GLN A 18 5.449 0.952 3.709 1.00 0.00 C ATOM 211 C GLN A 18 4.068 0.904 4.367 1.00 0.00 C ATOM 212 O GLN A 18 3.894 1.250 5.535 1.00 0.00 O ATOM 213 CB GLN A 18 5.710 2.346 3.115 1.00 0.00 C ATOM 214 CG GLN A 18 4.513 3.018 2.452 1.00 0.00 C ATOM 215 CD GLN A 18 4.739 4.501 2.239 1.00 0.00 C ATOM 216 OE1 GLN A 18 4.961 5.250 3.191 1.00 0.00 O ATOM 217 NE2 GLN A 18 4.682 4.934 0.985 1.00 0.00 N ATOM 0 H GLN A 18 5.867 0.214 1.773 1.00 0.00 H new ATOM 0 HA GLN A 18 6.220 0.769 4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.074 2.997 3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.510 2.263 2.379 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.315 2.540 1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 18 3.627 2.872 3.070 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.495 4.278 0.227 1.00 0.00 H new ATOM 0 HE22 GLN A 18 4.825 5.923 0.780 1.00 0.00 H new ATOM 226 N CYS A 19 3.111 0.426 3.588 1.00 0.00 N ATOM 227 CA CYS A 19 1.729 0.255 4.023 1.00 0.00 C ATOM 228 C CYS A 19 1.092 1.548 4.547 1.00 0.00 C ATOM 229 O CYS A 19 0.461 1.539 5.606 1.00 0.00 O ATOM 230 CB CYS A 19 1.627 -0.819 5.111 1.00 0.00 C ATOM 231 SG CYS A 19 2.296 -2.467 4.686 1.00 0.00 S ATOM 0 H CYS A 19 3.272 0.141 2.622 1.00 0.00 H new ATOM 0 HA CYS A 19 1.179 -0.051 3.133 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.146 -0.457 5.999 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.577 -0.935 5.380 1.00 0.00 H new ATOM 236 N SER A 20 1.234 2.653 3.819 1.00 0.00 N ATOM 237 CA SER A 20 0.631 3.917 4.249 1.00 0.00 C ATOM 238 C SER A 20 -0.384 4.417 3.221 1.00 0.00 C ATOM 239 O SER A 20 -0.090 4.489 2.028 1.00 0.00 O ATOM 240 CB SER A 20 1.694 4.990 4.483 1.00 0.00 C ATOM 241 OG SER A 20 2.466 5.203 3.317 1.00 0.00 O ATOM 0 H SER A 20 1.752 2.702 2.942 1.00 0.00 H new ATOM 0 HA SER A 20 0.117 3.724 5.191 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.215 5.922 4.781 1.00 0.00 H new ATOM 0 HB3 SER A 20 2.345 4.689 5.304 1.00 0.00 H new ATOM 0 HG SER A 20 3.265 5.723 3.544 1.00 0.00 H new ATOM 247 N GLN A 21 -1.583 4.758 3.695 1.00 0.00 N ATOM 248 CA GLN A 21 -2.649 5.245 2.830 1.00 0.00 C ATOM 249 C GLN A 21 -2.187 6.399 1.945 1.00 0.00 C ATOM 250 O GLN A 21 -2.667 6.568 0.826 1.00 0.00 O ATOM 251 CB GLN A 21 -3.854 5.697 3.660 1.00 0.00 C ATOM 252 CG GLN A 21 -5.073 5.924 2.803 1.00 0.00 C ATOM 253 CD GLN A 21 -5.284 7.384 2.454 1.00 0.00 C ATOM 254 OE1 GLN A 21 -4.369 8.058 1.978 1.00 0.00 O ATOM 255 NE2 GLN A 21 -6.492 7.881 2.689 1.00 0.00 N ATOM 0 H GLN A 21 -1.838 4.704 4.681 1.00 0.00 H new ATOM 0 HA GLN A 21 -2.936 4.414 2.186 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.077 4.944 4.416 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -3.606 6.617 4.189 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -4.978 5.346 1.884 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -5.953 5.549 3.325 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.220 7.286 3.084 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.692 8.858 2.474 1.00 0.00 H new ATOM 264 N GLN A 22 -1.281 7.209 2.465 1.00 0.00 N ATOM 265 CA GLN A 22 -0.785 8.373 1.728 1.00 0.00 C ATOM 266 C GLN A 22 -0.298 8.005 0.325 1.00 0.00 C ATOM 267 O GLN A 22 -0.764 8.576 -0.661 1.00 0.00 O ATOM 268 CB GLN A 22 0.323 9.108 2.504 1.00 0.00 C ATOM 269 CG GLN A 22 -0.208 10.083 3.542 1.00 0.00 C ATOM 270 CD GLN A 22 -0.074 11.530 3.107 1.00 0.00 C ATOM 271 OE1 GLN A 22 -1.069 12.217 2.883 1.00 0.00 O ATOM 272 NE2 GLN A 22 1.163 11.999 2.987 1.00 0.00 N ATOM 0 H GLN A 22 -0.871 7.088 3.391 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.633 9.049 1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.958 8.373 2.999 1.00 0.00 H new ATOM 0 HB3 GLN A 22 0.953 9.649 1.798 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -1.257 9.862 3.739 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.329 9.938 4.479 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.960 11.393 3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.316 12.965 2.699 1.00 0.00 H new ATOM 281 N CYS A 23 0.640 7.069 0.227 1.00 0.00 N ATOM 282 CA CYS A 23 1.168 6.667 -1.071 1.00 0.00 C ATOM 283 C CYS A 23 0.234 5.695 -1.785 1.00 0.00 C ATOM 284 O CYS A 23 -0.047 5.857 -2.973 1.00 0.00 O ATOM 285 CB CYS A 23 2.562 6.045 -0.921 1.00 0.00 C ATOM 286 SG CYS A 23 3.450 5.784 -2.496 1.00 0.00 S ATOM 0 H CYS A 23 1.047 6.578 1.023 1.00 0.00 H new ATOM 0 HA CYS A 23 1.245 7.567 -1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.166 6.688 -0.281 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.465 5.087 -0.410 1.00 0.00 H new ATOM 291 N CYS A 24 -0.223 4.671 -1.072 1.00 0.00 N ATOM 292 CA CYS A 24 -1.094 3.667 -1.672 1.00 0.00 C ATOM 293 C CYS A 24 -2.423 4.272 -2.118 1.00 0.00 C ATOM 294 O CYS A 24 -2.993 3.854 -3.126 1.00 0.00 O ATOM 295 CB CYS A 24 -1.361 2.518 -0.695 1.00 0.00 C ATOM 296 SG CYS A 24 0.128 1.818 0.105 1.00 0.00 S ATOM 0 H CYS A 24 -0.007 4.515 -0.087 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.576 3.279 -2.549 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.039 2.872 0.081 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.877 1.720 -1.229 1.00 0.00 H new ATOM 301 N GLN A 25 -2.929 5.234 -1.353 1.00 0.00 N ATOM 302 CA GLN A 25 -4.214 5.855 -1.677 1.00 0.00 C ATOM 303 C GLN A 25 -4.078 7.186 -2.414 1.00 0.00 C ATOM 304 O GLN A 25 -4.354 7.271 -3.611 1.00 0.00 O ATOM 305 CB GLN A 25 -5.041 6.024 -0.400 1.00 0.00 C ATOM 306 CG GLN A 25 -6.429 5.450 -0.523 1.00 0.00 C ATOM 307 CD GLN A 25 -7.476 6.498 -0.845 1.00 0.00 C ATOM 308 OE1 GLN A 25 -8.135 7.029 0.049 1.00 0.00 O ATOM 309 NE2 GLN A 25 -7.635 6.800 -2.129 1.00 0.00 N ATOM 0 H GLN A 25 -2.478 5.599 -0.514 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.727 5.185 -2.366 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.525 5.540 0.429 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.111 7.084 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.434 4.688 -1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.695 4.953 0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.067 6.335 -2.837 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.326 7.497 -2.407 1.00 0.00 H new ATOM 318 N GLN A 26 -3.657 8.214 -1.706 1.00 0.00 N ATOM 319 CA GLN A 26 -3.488 9.552 -2.321 1.00 0.00 C ATOM 320 C GLN A 26 -4.834 10.091 -2.812 1.00 0.00 C ATOM 321 O GLN A 26 -5.009 10.353 -4.003 1.00 0.00 O ATOM 322 CB GLN A 26 -2.508 9.461 -3.497 1.00 0.00 C ATOM 323 CG GLN A 26 -1.088 9.867 -3.138 1.00 0.00 C ATOM 324 CD GLN A 26 -0.365 10.536 -4.290 1.00 0.00 C ATOM 325 OE1 GLN A 26 -0.480 11.744 -4.493 1.00 0.00 O ATOM 326 NE2 GLN A 26 0.387 9.750 -5.053 1.00 0.00 N ATOM 0 H GLN A 26 -3.423 8.169 -0.714 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.092 10.234 -1.569 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.500 8.438 -3.874 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.865 10.097 -4.307 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.113 10.546 -2.286 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.529 8.984 -2.826 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.454 8.753 -4.848 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.898 10.144 -5.843 1.00 0.00 H new ATOM 335 N PRO A 27 -5.812 10.264 -1.902 1.00 0.00 N ATOM 336 CA PRO A 27 -7.135 10.768 -2.259 1.00 0.00 C ATOM 337 C PRO A 27 -7.190 12.293 -2.288 1.00 0.00 C ATOM 338 O PRO A 27 -7.553 12.851 -3.344 1.00 0.00 O ATOM 339 CB PRO A 27 -8.013 10.219 -1.141 1.00 0.00 C ATOM 340 CG PRO A 27 -7.121 10.178 0.054 1.00 0.00 C ATOM 341 CD PRO A 27 -5.712 9.980 -0.456 1.00 0.00 C ATOM 342 OXT PRO A 27 -6.870 12.915 -1.253 1.00 0.00 O ATOM 0 HA PRO A 27 -7.441 10.462 -3.259 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -8.879 10.858 -0.967 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.393 9.227 -1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -7.198 11.103 0.625 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -7.408 9.366 0.722 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.011 10.655 0.036 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -5.360 8.965 -0.272 1.00 0.00 H new TER 350 PRO A 27