USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.444 X(o=-0.44,f=-0.27) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.524! USER MOD Single : A 12 MET CE :methyl 168:sc= 0 (180deg=-0.209) USER MOD Single : A 14 THR OG1 : rot -100:sc= -1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 64:sc= 0.691 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.752 20.918 4.684 1.00 0.00 N ATOM 2 CA GLU A 1 3.084 20.217 3.409 1.00 0.00 C ATOM 3 C GLU A 1 4.395 19.440 3.560 1.00 0.00 C ATOM 4 O GLU A 1 5.423 19.999 3.888 1.00 0.00 O ATOM 5 CB GLU A 1 3.235 21.329 2.372 1.00 0.00 C ATOM 6 CG GLU A 1 2.140 21.191 1.313 1.00 0.00 C ATOM 7 CD GLU A 1 1.328 22.485 1.245 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.908 23.538 1.458 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.140 22.402 0.982 1.00 0.00 O ATOM 0 H1 GLU A 1 1.861 21.442 4.570 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.648 20.219 5.447 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.516 21.582 4.924 1.00 0.00 H new ATOM 0 HA GLU A 1 2.319 19.496 3.122 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.167 22.303 2.856 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.218 21.273 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 1 2.585 20.977 0.341 1.00 0.00 H new ATOM 0 HG3 GLU A 1 1.488 20.352 1.557 1.00 0.00 H new ATOM 18 N ASN A 2 4.366 18.158 3.325 1.00 0.00 N ATOM 19 CA ASN A 2 5.610 17.346 3.456 1.00 0.00 C ATOM 20 C ASN A 2 5.997 16.752 2.099 1.00 0.00 C ATOM 21 O ASN A 2 5.200 16.700 1.183 1.00 0.00 O ATOM 22 CB ASN A 2 5.255 16.237 4.445 1.00 0.00 C ATOM 23 CG ASN A 2 3.950 15.566 4.013 1.00 0.00 C ATOM 24 OD1 ASN A 2 3.958 14.656 3.209 1.00 0.00 O ATOM 25 ND2 ASN A 2 2.820 15.983 4.515 1.00 0.00 N ATOM 0 H ASN A 2 3.535 17.636 3.048 1.00 0.00 H new ATOM 0 HA ASN A 2 6.458 17.940 3.797 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.058 15.501 4.486 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.149 16.650 5.448 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.944 15.545 4.232 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.813 16.747 5.190 1.00 0.00 H new ATOM 32 N PHE A 3 7.214 16.300 1.963 1.00 0.00 N ATOM 33 CA PHE A 3 7.648 15.707 0.666 1.00 0.00 C ATOM 34 C PHE A 3 8.297 14.341 0.901 1.00 0.00 C ATOM 35 O PHE A 3 9.504 14.219 0.973 1.00 0.00 O ATOM 36 CB PHE A 3 8.666 16.696 0.098 1.00 0.00 C ATOM 37 CG PHE A 3 7.998 17.564 -0.941 1.00 0.00 C ATOM 38 CD1 PHE A 3 7.105 18.567 -0.545 1.00 0.00 C ATOM 39 CD2 PHE A 3 8.269 17.364 -2.300 1.00 0.00 C ATOM 40 CE1 PHE A 3 6.484 19.371 -1.509 1.00 0.00 C ATOM 41 CE2 PHE A 3 7.647 18.168 -3.263 1.00 0.00 C ATOM 42 CZ PHE A 3 6.755 19.171 -2.867 1.00 0.00 C ATOM 0 H PHE A 3 7.926 16.316 2.693 1.00 0.00 H new ATOM 0 HA PHE A 3 6.813 15.548 -0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 3 9.073 17.315 0.898 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.503 16.158 -0.346 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.895 18.721 0.503 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.957 16.590 -2.605 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.796 20.146 -1.204 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.856 18.014 -4.311 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.276 19.791 -3.610 1.00 0.00 H new ATOM 52 N ALA A 4 7.504 13.312 1.022 1.00 0.00 N ATOM 53 CA ALA A 4 8.074 11.954 1.253 1.00 0.00 C ATOM 54 C ALA A 4 7.014 10.883 0.983 1.00 0.00 C ATOM 55 O ALA A 4 6.405 10.354 1.892 1.00 0.00 O ATOM 56 CB ALA A 4 8.484 11.943 2.726 1.00 0.00 C ATOM 0 H ALA A 4 6.486 13.353 0.971 1.00 0.00 H new ATOM 0 HA ALA A 4 8.915 11.741 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 4 8.915 10.973 2.977 1.00 0.00 H new ATOM 0 HB2 ALA A 4 9.222 12.725 2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.608 12.123 3.349 1.00 0.00 H new ATOM 62 N GLY A 5 6.789 10.559 -0.260 1.00 0.00 N ATOM 63 CA GLY A 5 5.769 9.524 -0.589 1.00 0.00 C ATOM 64 C GLY A 5 6.066 8.933 -1.968 1.00 0.00 C ATOM 65 O GLY A 5 6.498 9.622 -2.871 1.00 0.00 O ATOM 0 H GLY A 5 7.268 10.967 -1.063 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.778 8.737 0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.772 9.965 -0.578 1.00 0.00 H new ATOM 69 N GLY A 6 5.836 7.660 -2.138 1.00 0.00 N ATOM 70 CA GLY A 6 6.102 7.021 -3.457 1.00 0.00 C ATOM 71 C GLY A 6 5.252 5.757 -3.589 1.00 0.00 C ATOM 72 O GLY A 6 5.763 4.656 -3.634 1.00 0.00 O ATOM 0 H GLY A 6 5.475 7.034 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.868 7.716 -4.264 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.160 6.773 -3.547 1.00 0.00 H new ATOM 76 N CYS A 7 3.957 5.906 -3.648 1.00 0.00 N ATOM 77 CA CYS A 7 3.072 4.713 -3.773 1.00 0.00 C ATOM 78 C CYS A 7 2.119 4.875 -4.960 1.00 0.00 C ATOM 79 O CYS A 7 2.099 5.897 -5.616 1.00 0.00 O ATOM 80 CB CYS A 7 2.285 4.666 -2.463 1.00 0.00 C ATOM 81 SG CYS A 7 3.415 4.365 -1.081 1.00 0.00 S ATOM 0 H CYS A 7 3.473 6.803 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 7 3.640 3.799 -3.946 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.754 5.606 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.533 3.879 -2.508 1.00 0.00 H new ATOM 86 N ALA A 8 1.327 3.874 -5.237 1.00 0.00 N ATOM 87 CA ALA A 8 0.373 3.972 -6.378 1.00 0.00 C ATOM 88 C ALA A 8 -0.962 4.550 -5.902 1.00 0.00 C ATOM 89 O ALA A 8 -1.077 5.042 -4.798 1.00 0.00 O ATOM 90 CB ALA A 8 0.194 2.538 -6.875 1.00 0.00 C ATOM 0 H ALA A 8 1.300 2.994 -4.723 1.00 0.00 H new ATOM 0 HA ALA A 8 0.740 4.629 -7.166 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.497 2.529 -7.718 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.158 2.140 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.206 1.921 -6.070 1.00 0.00 H new ATOM 96 N THR A 9 -1.969 4.499 -6.731 1.00 0.00 N ATOM 97 CA THR A 9 -3.301 5.051 -6.334 1.00 0.00 C ATOM 98 C THR A 9 -3.621 4.703 -4.873 1.00 0.00 C ATOM 99 O THR A 9 -3.218 5.397 -3.961 1.00 0.00 O ATOM 100 CB THR A 9 -4.315 4.398 -7.284 1.00 0.00 C ATOM 101 OG1 THR A 9 -5.601 4.420 -6.682 1.00 0.00 O ATOM 102 CG2 THR A 9 -3.914 2.947 -7.574 1.00 0.00 C ATOM 0 H THR A 9 -1.929 4.099 -7.668 1.00 0.00 H new ATOM 0 HA THR A 9 -3.324 6.138 -6.406 1.00 0.00 H new ATOM 0 HB THR A 9 -4.333 4.953 -8.222 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.252 4.006 -7.286 1.00 0.00 H new ATOM 0 HG21 THR A 9 -4.642 2.496 -8.249 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.928 2.928 -8.038 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.887 2.384 -6.641 1.00 0.00 H new ATOM 110 N GLY A 10 -4.348 3.642 -4.640 1.00 0.00 N ATOM 111 CA GLY A 10 -4.692 3.269 -3.238 1.00 0.00 C ATOM 112 C GLY A 10 -3.643 2.304 -2.684 1.00 0.00 C ATOM 113 O GLY A 10 -3.965 1.235 -2.207 1.00 0.00 O ATOM 0 H GLY A 10 -4.717 3.019 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.741 4.163 -2.616 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.678 2.805 -3.207 1.00 0.00 H new ATOM 117 N PHE A 11 -2.392 2.678 -2.733 1.00 0.00 N ATOM 118 CA PHE A 11 -1.318 1.814 -2.218 1.00 0.00 C ATOM 119 C PHE A 11 -0.950 2.275 -0.802 1.00 0.00 C ATOM 120 O PHE A 11 -0.632 3.427 -0.584 1.00 0.00 O ATOM 121 CB PHE A 11 -0.173 2.110 -3.174 1.00 0.00 C ATOM 122 CG PHE A 11 0.006 1.009 -4.203 1.00 0.00 C ATOM 123 CD1 PHE A 11 -1.019 0.720 -5.115 1.00 0.00 C ATOM 124 CD2 PHE A 11 1.215 0.305 -4.275 1.00 0.00 C ATOM 125 CE1 PHE A 11 -0.833 -0.271 -6.088 1.00 0.00 C ATOM 126 CE2 PHE A 11 1.400 -0.680 -5.252 1.00 0.00 C ATOM 127 CZ PHE A 11 0.375 -0.969 -6.158 1.00 0.00 C ATOM 0 H PHE A 11 -2.074 3.567 -3.119 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.575 0.756 -2.164 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.361 3.055 -3.683 1.00 0.00 H new ATOM 0 HB3 PHE A 11 0.750 2.231 -2.608 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.952 1.261 -5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 11 2.007 0.523 -3.574 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.626 -0.496 -6.786 1.00 0.00 H new ATOM 0 HE2 PHE A 11 2.335 -1.217 -5.306 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.517 -1.731 -6.911 1.00 0.00 H new ATOM 137 N MET A 12 -1.001 1.401 0.161 1.00 0.00 N ATOM 138 CA MET A 12 -0.664 1.814 1.553 1.00 0.00 C ATOM 139 C MET A 12 0.773 1.417 1.892 1.00 0.00 C ATOM 140 O MET A 12 1.231 0.344 1.551 1.00 0.00 O ATOM 141 CB MET A 12 -1.653 1.055 2.437 1.00 0.00 C ATOM 142 CG MET A 12 -1.194 1.128 3.894 1.00 0.00 C ATOM 143 SD MET A 12 -2.634 1.339 4.970 1.00 0.00 S ATOM 144 CE MET A 12 -3.365 -0.293 4.690 1.00 0.00 C ATOM 0 H MET A 12 -1.260 0.421 0.047 1.00 0.00 H new ATOM 0 HA MET A 12 -0.734 2.893 1.693 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.650 1.484 2.337 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.719 0.015 2.117 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.656 0.219 4.163 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.502 1.960 4.027 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.155 -0.468 5.420 1.00 0.00 H new ATOM 0 HE2 MET A 12 -3.783 -0.337 3.684 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.597 -1.059 4.797 1.00 0.00 H new ATOM 154 N ARG A 13 1.489 2.280 2.559 1.00 0.00 N ATOM 155 CA ARG A 13 2.899 1.960 2.920 1.00 0.00 C ATOM 156 C ARG A 13 2.936 0.855 3.977 1.00 0.00 C ATOM 157 O ARG A 13 2.345 0.972 5.032 1.00 0.00 O ATOM 158 CB ARG A 13 3.469 3.261 3.484 1.00 0.00 C ATOM 159 CG ARG A 13 4.991 3.263 3.324 1.00 0.00 C ATOM 160 CD ARG A 13 5.350 3.396 1.843 1.00 0.00 C ATOM 161 NE ARG A 13 6.389 4.461 1.794 1.00 0.00 N ATOM 162 CZ ARG A 13 7.653 4.139 1.789 1.00 0.00 C ATOM 163 NH1 ARG A 13 8.251 3.825 2.905 1.00 0.00 N ATOM 164 NH2 ARG A 13 8.320 4.130 0.667 1.00 0.00 N ATOM 0 H ARG A 13 1.158 3.193 2.870 1.00 0.00 H new ATOM 0 HA ARG A 13 3.473 1.601 2.065 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.037 4.116 2.963 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.203 3.361 4.536 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.425 4.087 3.890 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.411 2.342 3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.729 2.456 1.443 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.478 3.667 1.248 1.00 0.00 H new ATOM 0 HE ARG A 13 6.113 5.442 1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.730 3.831 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.239 3.573 2.901 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.853 4.375 -0.206 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.308 3.878 0.663 1.00 0.00 H new ATOM 178 N THR A 14 3.631 -0.216 3.706 1.00 0.00 N ATOM 179 CA THR A 14 3.709 -1.323 4.701 1.00 0.00 C ATOM 180 C THR A 14 4.898 -1.097 5.636 1.00 0.00 C ATOM 181 O THR A 14 5.914 -0.563 5.240 1.00 0.00 O ATOM 182 CB THR A 14 3.907 -2.591 3.871 1.00 0.00 C ATOM 183 OG1 THR A 14 4.697 -2.287 2.727 1.00 0.00 O ATOM 184 CG2 THR A 14 2.546 -3.129 3.427 1.00 0.00 C ATOM 0 H THR A 14 4.147 -0.372 2.840 1.00 0.00 H new ATOM 0 HA THR A 14 2.818 -1.386 5.326 1.00 0.00 H new ATOM 0 HB THR A 14 4.414 -3.346 4.472 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.115 -2.181 1.946 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.688 -4.033 2.835 1.00 0.00 H new ATOM 0 HG22 THR A 14 1.942 -3.361 4.305 1.00 0.00 H new ATOM 0 HG23 THR A 14 2.037 -2.377 2.824 1.00 0.00 H new ATOM 192 N ALA A 15 4.776 -1.493 6.875 1.00 0.00 N ATOM 193 CA ALA A 15 5.896 -1.295 7.841 1.00 0.00 C ATOM 194 C ALA A 15 7.240 -1.617 7.184 1.00 0.00 C ATOM 195 O ALA A 15 8.266 -1.075 7.549 1.00 0.00 O ATOM 196 CB ALA A 15 5.611 -2.274 8.981 1.00 0.00 C ATOM 0 H ALA A 15 3.947 -1.946 7.261 1.00 0.00 H new ATOM 0 HA ALA A 15 5.957 -0.264 8.189 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.392 -2.190 9.736 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.646 -2.039 9.430 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.591 -3.291 8.590 1.00 0.00 H new ATOM 202 N ASP A 16 7.247 -2.495 6.221 1.00 0.00 N ATOM 203 CA ASP A 16 8.530 -2.849 5.547 1.00 0.00 C ATOM 204 C ASP A 16 9.026 -1.671 4.704 1.00 0.00 C ATOM 205 O ASP A 16 10.157 -1.644 4.260 1.00 0.00 O ATOM 206 CB ASP A 16 8.191 -4.043 4.653 1.00 0.00 C ATOM 207 CG ASP A 16 7.773 -5.231 5.523 1.00 0.00 C ATOM 208 OD1 ASP A 16 7.973 -5.160 6.725 1.00 0.00 O ATOM 209 OD2 ASP A 16 7.260 -6.191 4.972 1.00 0.00 O ATOM 0 H ASP A 16 6.422 -2.983 5.871 1.00 0.00 H new ATOM 0 HA ASP A 16 9.320 -3.085 6.260 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.386 -3.780 3.967 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.054 -4.311 4.044 1.00 0.00 H new ATOM 214 N GLY A 17 8.186 -0.699 4.478 1.00 0.00 N ATOM 215 CA GLY A 17 8.602 0.476 3.665 1.00 0.00 C ATOM 216 C GLY A 17 8.205 0.244 2.209 1.00 0.00 C ATOM 217 O GLY A 17 8.947 0.552 1.296 1.00 0.00 O ATOM 0 H GLY A 17 7.227 -0.669 4.823 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.128 1.382 4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.679 0.624 3.742 1.00 0.00 H new ATOM 221 N ARG A 18 7.041 -0.302 1.980 1.00 0.00 N ATOM 222 CA ARG A 18 6.608 -0.556 0.576 1.00 0.00 C ATOM 223 C ARG A 18 5.157 -0.118 0.364 1.00 0.00 C ATOM 224 O ARG A 18 4.372 -0.051 1.287 1.00 0.00 O ATOM 225 CB ARG A 18 6.741 -2.066 0.386 1.00 0.00 C ATOM 226 CG ARG A 18 8.190 -2.488 0.642 1.00 0.00 C ATOM 227 CD ARG A 18 9.067 -2.044 -0.532 1.00 0.00 C ATOM 228 NE ARG A 18 10.414 -1.811 0.061 1.00 0.00 N ATOM 229 CZ ARG A 18 11.483 -2.226 -0.564 1.00 0.00 C ATOM 230 NH1 ARG A 18 11.680 -3.503 -0.741 1.00 0.00 N ATOM 231 NH2 ARG A 18 12.353 -1.363 -1.011 1.00 0.00 N ATOM 0 H ARG A 18 6.375 -0.582 2.700 1.00 0.00 H new ATOM 0 HA ARG A 18 7.210 0.005 -0.139 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.073 -2.589 1.070 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.444 -2.343 -0.625 1.00 0.00 H new ATOM 0 HG2 ARG A 18 8.551 -2.042 1.569 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.249 -3.569 0.765 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.104 -2.808 -1.308 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.677 -1.138 -0.995 1.00 0.00 H new ATOM 0 HE ARG A 18 10.501 -1.327 0.955 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.999 -4.177 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.515 -3.827 -1.229 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.198 -0.364 -0.872 1.00 0.00 H new ATOM 0 HH22 ARG A 18 13.188 -1.687 -1.499 1.00 0.00 H new ATOM 245 N CYS A 19 4.804 0.179 -0.857 1.00 0.00 N ATOM 246 CA CYS A 19 3.418 0.617 -1.167 1.00 0.00 C ATOM 247 C CYS A 19 2.572 -0.583 -1.610 1.00 0.00 C ATOM 248 O CYS A 19 2.930 -1.304 -2.521 1.00 0.00 O ATOM 249 CB CYS A 19 3.608 1.603 -2.314 1.00 0.00 C ATOM 250 SG CYS A 19 4.686 2.954 -1.771 1.00 0.00 S ATOM 0 H CYS A 19 5.428 0.135 -1.663 1.00 0.00 H new ATOM 0 HA CYS A 19 2.901 1.057 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.045 1.097 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.643 1.998 -2.633 1.00 0.00 H new ATOM 255 N LYS A 20 1.453 -0.802 -0.974 1.00 0.00 N ATOM 256 CA LYS A 20 0.586 -1.956 -1.360 1.00 0.00 C ATOM 257 C LYS A 20 -0.853 -1.479 -1.581 1.00 0.00 C ATOM 258 O LYS A 20 -1.417 -0.811 -0.742 1.00 0.00 O ATOM 259 CB LYS A 20 0.656 -2.917 -0.172 1.00 0.00 C ATOM 260 CG LYS A 20 1.209 -4.265 -0.638 1.00 0.00 C ATOM 261 CD LYS A 20 0.130 -5.340 -0.485 1.00 0.00 C ATOM 262 CE LYS A 20 0.787 -6.722 -0.455 1.00 0.00 C ATOM 263 NZ LYS A 20 0.985 -7.085 -1.887 1.00 0.00 N ATOM 0 H LYS A 20 1.101 -0.233 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 20 0.912 -2.430 -2.286 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.293 -2.501 0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.335 -3.049 0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.527 -4.199 -1.678 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.089 -4.531 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.436 -5.175 0.432 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.578 -5.280 -1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.736 -6.697 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.154 -7.449 0.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.432 -8.022 -1.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.064 -7.108 -2.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.597 -6.379 -2.343 1.00 0.00 H new ATOM 277 N PRO A 21 -1.402 -1.839 -2.706 1.00 0.00 N ATOM 278 CA PRO A 21 -2.783 -1.430 -3.035 1.00 0.00 C ATOM 279 C PRO A 21 -3.815 -2.186 -2.203 1.00 0.00 C ATOM 280 O PRO A 21 -3.739 -3.383 -2.013 1.00 0.00 O ATOM 281 CB PRO A 21 -2.916 -1.727 -4.522 1.00 0.00 C ATOM 282 CG PRO A 21 -1.862 -2.747 -4.827 1.00 0.00 C ATOM 283 CD PRO A 21 -0.799 -2.659 -3.758 1.00 0.00 C ATOM 0 HA PRO A 21 -2.969 -0.380 -2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.910 -2.108 -4.758 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.771 -0.825 -5.116 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -2.296 -3.747 -4.851 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.429 -2.564 -5.810 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.529 -3.647 -3.385 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.113 -2.203 -4.142 1.00 0.00 H new ATOM 291 N THR A 22 -4.780 -1.466 -1.701 1.00 0.00 N ATOM 292 CA THR A 22 -5.843 -2.084 -0.863 1.00 0.00 C ATOM 293 C THR A 22 -6.818 -2.872 -1.739 1.00 0.00 C ATOM 294 O THR A 22 -7.670 -2.310 -2.398 1.00 0.00 O ATOM 295 CB THR A 22 -6.551 -0.893 -0.207 1.00 0.00 C ATOM 296 OG1 THR A 22 -7.419 -0.288 -1.156 1.00 0.00 O ATOM 297 CG2 THR A 22 -5.512 0.136 0.259 1.00 0.00 C ATOM 0 H THR A 22 -4.877 -0.460 -1.839 1.00 0.00 H new ATOM 0 HA THR A 22 -5.444 -2.785 -0.130 1.00 0.00 H new ATOM 0 HB THR A 22 -7.124 -1.240 0.653 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.120 -0.924 -1.410 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.020 0.981 0.725 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.840 -0.327 0.982 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.937 0.486 -0.598 1.00 0.00 H new ATOM 305 N PHE A 23 -6.701 -4.172 -1.752 1.00 0.00 N ATOM 306 CA PHE A 23 -7.623 -4.995 -2.588 1.00 0.00 C ATOM 307 C PHE A 23 -9.030 -4.994 -1.983 1.00 0.00 C ATOM 308 O PHE A 23 -9.899 -5.633 -2.553 1.00 0.00 O ATOM 309 CB PHE A 23 -7.028 -6.404 -2.563 1.00 0.00 C ATOM 310 CG PHE A 23 -5.727 -6.411 -3.328 1.00 0.00 C ATOM 311 CD1 PHE A 23 -5.735 -6.284 -4.723 1.00 0.00 C ATOM 312 CD2 PHE A 23 -4.513 -6.545 -2.645 1.00 0.00 C ATOM 313 CE1 PHE A 23 -4.529 -6.290 -5.433 1.00 0.00 C ATOM 314 CE2 PHE A 23 -3.306 -6.551 -3.355 1.00 0.00 C ATOM 315 CZ PHE A 23 -3.314 -6.422 -4.749 1.00 0.00 C ATOM 316 OXT PHE A 23 -9.214 -4.351 -0.961 1.00 0.00 O ATOM 0 H PHE A 23 -6.008 -4.700 -1.221 1.00 0.00 H new ATOM 0 HA PHE A 23 -7.715 -4.610 -3.603 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -6.860 -6.722 -1.534 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -7.727 -7.114 -3.005 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.672 -6.181 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.507 -6.644 -1.570 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -4.535 -6.193 -6.509 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.369 -6.655 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.383 -6.424 -5.297 1.00 0.00 H new TER 326 PHE A 23