USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 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 7 SER OG : rot -3:sc= 0.118 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.0169 K(o=-0.017,f=-3.5!) USER MOD Single : A 12 THR OG1 : rot 87:sc= 1.06 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0056) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 63:sc= 0.615 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot -160:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N PHE A 6 -6.348 -17.892 -1.446 1.00 0.00 N ATOM 59 CA PHE A 6 -5.360 -17.384 -0.492 1.00 0.00 C ATOM 60 C PHE A 6 -4.014 -17.181 -1.152 1.00 0.00 C ATOM 61 O PHE A 6 -3.292 -16.297 -0.720 1.00 0.00 O ATOM 62 CB PHE A 6 -5.208 -18.319 0.738 1.00 0.00 C ATOM 63 CG PHE A 6 -4.422 -19.588 0.378 1.00 0.00 C ATOM 64 CD1 PHE A 6 -3.022 -19.564 0.381 1.00 0.00 C ATOM 65 CD2 PHE A 6 -5.085 -20.774 0.044 1.00 0.00 C ATOM 66 CE1 PHE A 6 -2.293 -20.699 0.020 1.00 0.00 C ATOM 67 CE2 PHE A 6 -4.357 -21.912 -0.315 1.00 0.00 C ATOM 68 CZ PHE A 6 -2.962 -21.875 -0.332 1.00 0.00 C ATOM 0 HA PHE A 6 -5.730 -16.420 -0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.697 -17.788 1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.194 -18.593 1.114 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.502 -18.661 0.665 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.164 -20.810 0.064 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.213 -20.668 0.013 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.875 -22.822 -0.580 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.401 -22.753 -0.616 1.00 0.00 H new ATOM 78 N SER A 7 -3.629 -17.961 -2.188 1.00 0.00 N ATOM 79 CA SER A 7 -2.327 -17.729 -2.810 1.00 0.00 C ATOM 80 C SER A 7 -2.246 -16.305 -3.311 1.00 0.00 C ATOM 81 O SER A 7 -1.180 -15.723 -3.199 1.00 0.00 O ATOM 82 CB SER A 7 -2.016 -18.714 -3.961 1.00 0.00 C ATOM 83 OG SER A 7 -1.967 -20.047 -3.424 1.00 0.00 O ATOM 0 H SER A 7 -4.180 -18.720 -2.589 1.00 0.00 H new ATOM 0 HA SER A 7 -1.574 -17.902 -2.041 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.781 -18.646 -4.734 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.065 -18.460 -4.430 1.00 0.00 H new ATOM 0 HG SER A 7 -2.091 -20.013 -2.453 1.00 0.00 H new ATOM 89 N ASP A 8 -3.335 -15.701 -3.841 1.00 0.00 N ATOM 90 CA ASP A 8 -3.273 -14.278 -4.184 1.00 0.00 C ATOM 91 C ASP A 8 -2.981 -13.463 -2.941 1.00 0.00 C ATOM 92 O ASP A 8 -2.214 -12.516 -3.021 1.00 0.00 O ATOM 93 CB ASP A 8 -4.595 -13.773 -4.821 1.00 0.00 C ATOM 94 CG ASP A 8 -4.880 -14.437 -6.145 1.00 0.00 C ATOM 95 OD1 ASP A 8 -4.232 -15.471 -6.461 1.00 0.00 O ATOM 96 OD2 ASP A 8 -5.763 -13.925 -6.885 1.00 0.00 O ATOM 0 H ASP A 8 -4.226 -16.160 -4.031 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.475 -14.155 -4.917 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.422 -13.962 -4.136 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.539 -12.694 -4.962 1.00 0.00 H new ATOM 101 N GLU A 9 -3.570 -13.823 -1.776 1.00 0.00 N ATOM 102 CA GLU A 9 -3.293 -13.090 -0.540 1.00 0.00 C ATOM 103 C GLU A 9 -1.858 -13.256 -0.076 1.00 0.00 C ATOM 104 O GLU A 9 -1.499 -12.585 0.879 1.00 0.00 O ATOM 105 CB GLU A 9 -4.243 -13.495 0.628 1.00 0.00 C ATOM 106 CG GLU A 9 -5.737 -13.204 0.317 1.00 0.00 C ATOM 107 CD GLU A 9 -6.629 -13.785 1.385 1.00 0.00 C ATOM 108 OE1 GLU A 9 -6.316 -13.604 2.592 1.00 0.00 O ATOM 109 OE2 GLU A 9 -7.652 -14.433 1.029 1.00 0.00 O ATOM 0 H GLU A 9 -4.224 -14.600 -1.676 1.00 0.00 H new ATOM 0 HA GLU A 9 -3.470 -12.045 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.121 -14.558 0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.953 -12.956 1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.896 -12.128 0.250 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -6.000 -13.627 -0.653 1.00 0.00 H new ATOM 116 N MET A 10 -1.001 -14.104 -0.693 1.00 0.00 N ATOM 117 CA MET A 10 0.394 -14.176 -0.256 1.00 0.00 C ATOM 118 C MET A 10 1.029 -12.804 -0.239 1.00 0.00 C ATOM 119 O MET A 10 1.865 -12.567 0.619 1.00 0.00 O ATOM 120 CB MET A 10 1.256 -15.134 -1.130 1.00 0.00 C ATOM 121 CG MET A 10 1.579 -14.587 -2.550 1.00 0.00 C ATOM 122 SD MET A 10 2.939 -13.373 -2.518 1.00 0.00 S ATOM 123 CE MET A 10 3.181 -13.120 -4.306 1.00 0.00 C ATOM 0 H MET A 10 -1.248 -14.723 -1.466 1.00 0.00 H new ATOM 0 HA MET A 10 0.370 -14.583 0.755 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.192 -15.338 -0.610 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.733 -16.085 -1.230 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.847 -15.415 -3.206 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.688 -14.122 -2.972 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.983 -12.400 -4.466 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.445 -14.068 -4.775 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.260 -12.741 -4.748 1.00 0.00 H new ATOM 133 N ASN A 11 0.655 -11.892 -1.172 1.00 0.00 N ATOM 134 CA ASN A 11 1.301 -10.581 -1.232 1.00 0.00 C ATOM 135 C ASN A 11 0.628 -9.572 -0.322 1.00 0.00 C ATOM 136 O ASN A 11 0.984 -8.407 -0.395 1.00 0.00 O ATOM 137 CB ASN A 11 1.322 -10.079 -2.706 1.00 0.00 C ATOM 138 CG ASN A 11 2.441 -9.121 -3.043 1.00 0.00 C ATOM 139 OD1 ASN A 11 3.233 -8.775 -2.180 1.00 0.00 O ATOM 140 ND2 ASN A 11 2.533 -8.689 -4.320 1.00 0.00 N ATOM 0 H ASN A 11 -0.072 -12.045 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 11 2.325 -10.688 -0.874 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.394 -10.943 -3.366 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.371 -9.592 -2.921 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.283 -8.052 -4.590 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.853 -9.000 -5.014 1.00 0.00 H new ATOM 147 N THR A 12 -0.332 -9.972 0.547 1.00 0.00 N ATOM 148 CA THR A 12 -0.938 -9.020 1.478 1.00 0.00 C ATOM 149 C THR A 12 0.107 -8.448 2.412 1.00 0.00 C ATOM 150 O THR A 12 -0.123 -7.370 2.936 1.00 0.00 O ATOM 151 CB THR A 12 -2.076 -9.716 2.280 1.00 0.00 C ATOM 152 OG1 THR A 12 -2.975 -10.368 1.366 1.00 0.00 O ATOM 153 CG2 THR A 12 -2.871 -8.745 3.192 1.00 0.00 C ATOM 0 H THR A 12 -0.689 -10.925 0.615 1.00 0.00 H new ATOM 0 HA THR A 12 -1.366 -8.194 0.909 1.00 0.00 H new ATOM 0 HB THR A 12 -1.600 -10.442 2.939 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.648 -11.272 1.174 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.648 -9.297 3.721 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.194 -8.288 3.914 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.330 -7.967 2.582 1.00 0.00 H new ATOM 161 N ILE A 13 1.261 -9.124 2.631 1.00 0.00 N ATOM 162 CA ILE A 13 2.291 -8.560 3.500 1.00 0.00 C ATOM 163 C ILE A 13 2.523 -7.113 3.112 1.00 0.00 C ATOM 164 O ILE A 13 2.408 -6.251 3.969 1.00 0.00 O ATOM 165 CB ILE A 13 3.651 -9.330 3.480 1.00 0.00 C ATOM 166 CG1 ILE A 13 3.548 -10.845 3.857 1.00 0.00 C ATOM 167 CG2 ILE A 13 4.698 -8.601 4.376 1.00 0.00 C ATOM 168 CD1 ILE A 13 2.820 -11.139 5.195 1.00 0.00 C ATOM 0 H ILE A 13 1.487 -10.033 2.226 1.00 0.00 H new ATOM 0 HA ILE A 13 1.916 -8.649 4.519 1.00 0.00 H new ATOM 0 HB ILE A 13 3.982 -9.320 2.442 1.00 0.00 H new ATOM 0 HG12 ILE A 13 3.028 -11.369 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 13 4.554 -11.260 3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.640 -9.148 4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 13 4.856 -7.590 4.001 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.330 -8.555 5.401 1.00 0.00 H new ATOM 0 HD11 ILE A 13 2.799 -12.215 5.369 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.349 -10.649 6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.799 -10.760 5.145 1.00 0.00 H new ATOM 180 N LEU A 14 2.847 -6.820 1.829 1.00 0.00 N ATOM 181 CA LEU A 14 3.122 -5.433 1.458 1.00 0.00 C ATOM 182 C LEU A 14 1.868 -4.592 1.523 1.00 0.00 C ATOM 183 O LEU A 14 1.997 -3.403 1.763 1.00 0.00 O ATOM 184 CB LEU A 14 3.909 -5.275 0.121 1.00 0.00 C ATOM 185 CG LEU A 14 3.148 -5.584 -1.207 1.00 0.00 C ATOM 186 CD1 LEU A 14 2.182 -4.446 -1.650 1.00 0.00 C ATOM 187 CD2 LEU A 14 4.183 -5.814 -2.347 1.00 0.00 C ATOM 0 H LEU A 14 2.919 -7.500 1.072 1.00 0.00 H new ATOM 0 HA LEU A 14 3.809 -5.043 2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.277 -4.250 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.783 -5.925 0.167 1.00 0.00 H new ATOM 0 HG LEU A 14 2.544 -6.471 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.688 -4.729 -2.579 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.432 -4.283 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.748 -3.528 -1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.658 -6.030 -3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.790 -4.918 -2.473 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.827 -6.655 -2.090 1.00 0.00 H new ATOM 199 N ASP A 15 0.654 -5.156 1.319 1.00 0.00 N ATOM 200 CA ASP A 15 -0.554 -4.328 1.339 1.00 0.00 C ATOM 201 C ASP A 15 -0.692 -3.561 2.634 1.00 0.00 C ATOM 202 O ASP A 15 -1.080 -2.405 2.585 1.00 0.00 O ATOM 203 CB ASP A 15 -1.843 -5.160 1.127 1.00 0.00 C ATOM 204 CG ASP A 15 -3.053 -4.264 1.042 1.00 0.00 C ATOM 205 OD1 ASP A 15 -3.085 -3.393 0.132 1.00 0.00 O ATOM 206 OD2 ASP A 15 -3.982 -4.421 1.882 1.00 0.00 O ATOM 0 H ASP A 15 0.496 -6.149 1.145 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.438 -3.630 0.510 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.755 -5.747 0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.965 -5.865 1.949 1.00 0.00 H new ATOM 211 N ASN A 16 -0.384 -4.171 3.802 1.00 0.00 N ATOM 212 CA ASN A 16 -0.470 -3.418 5.056 1.00 0.00 C ATOM 213 C ASN A 16 0.405 -2.186 4.963 1.00 0.00 C ATOM 214 O ASN A 16 0.019 -1.148 5.477 1.00 0.00 O ATOM 215 CB ASN A 16 -0.030 -4.245 6.302 1.00 0.00 C ATOM 216 CG ASN A 16 -1.163 -5.023 6.939 1.00 0.00 C ATOM 217 OD1 ASN A 16 -1.349 -4.904 8.140 1.00 0.00 O ATOM 218 ND2 ASN A 16 -1.945 -5.829 6.187 1.00 0.00 N ATOM 0 H ASN A 16 -0.086 -5.142 3.894 1.00 0.00 H new ATOM 0 HA ASN A 16 -1.519 -3.155 5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.757 -4.939 6.008 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.399 -3.571 7.043 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.706 -6.351 6.621 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.774 -5.915 5.185 1.00 0.00 H new ATOM 225 N LEU A 17 1.590 -2.284 4.319 1.00 0.00 N ATOM 226 CA LEU A 17 2.500 -1.142 4.267 1.00 0.00 C ATOM 227 C LEU A 17 1.981 -0.160 3.236 1.00 0.00 C ATOM 228 O LEU A 17 1.832 1.013 3.543 1.00 0.00 O ATOM 229 CB LEU A 17 3.969 -1.538 3.923 1.00 0.00 C ATOM 230 CG LEU A 17 4.507 -2.811 4.649 1.00 0.00 C ATOM 231 CD1 LEU A 17 6.020 -2.998 4.340 1.00 0.00 C ATOM 232 CD2 LEU A 17 4.259 -2.786 6.185 1.00 0.00 C ATOM 0 H LEU A 17 1.923 -3.123 3.843 1.00 0.00 H new ATOM 0 HA LEU A 17 2.527 -0.697 5.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.042 -1.696 2.847 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.620 -0.699 4.167 1.00 0.00 H new ATOM 0 HG LEU A 17 3.946 -3.662 4.262 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.388 -3.888 4.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.161 -3.111 3.265 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.573 -2.126 4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.655 -3.698 6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.759 -1.921 6.620 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.188 -2.722 6.380 1.00 0.00 H new ATOM 244 N ALA A 18 1.705 -0.640 2.000 1.00 0.00 N ATOM 245 CA ALA A 18 1.244 0.251 0.937 1.00 0.00 C ATOM 246 C ALA A 18 0.011 1.011 1.365 1.00 0.00 C ATOM 247 O ALA A 18 -0.110 2.177 1.023 1.00 0.00 O ATOM 248 CB ALA A 18 0.905 -0.540 -0.355 1.00 0.00 C ATOM 0 H ALA A 18 1.794 -1.619 1.729 1.00 0.00 H new ATOM 0 HA ALA A 18 2.058 0.948 0.735 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.565 0.151 -1.126 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.794 -1.065 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.117 -1.263 -0.143 1.00 0.00 H new ATOM 254 N ALA A 19 -0.908 0.359 2.113 1.00 0.00 N ATOM 255 CA ALA A 19 -2.124 1.041 2.549 1.00 0.00 C ATOM 256 C ALA A 19 -1.786 2.391 3.144 1.00 0.00 C ATOM 257 O ALA A 19 -2.406 3.375 2.776 1.00 0.00 O ATOM 258 CB ALA A 19 -2.899 0.206 3.602 1.00 0.00 C ATOM 0 H ALA A 19 -0.826 -0.612 2.415 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.756 1.170 1.670 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.798 0.744 3.903 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.179 -0.755 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.265 0.041 4.474 1.00 0.00 H new ATOM 264 N ARG A 20 -0.794 2.445 4.066 1.00 0.00 N ATOM 265 CA ARG A 20 -0.416 3.720 4.680 1.00 0.00 C ATOM 266 C ARG A 20 0.475 4.522 3.761 1.00 0.00 C ATOM 267 O ARG A 20 0.404 5.739 3.833 1.00 0.00 O ATOM 268 CB ARG A 20 0.229 3.552 6.092 1.00 0.00 C ATOM 269 CG ARG A 20 -0.740 3.975 7.234 1.00 0.00 C ATOM 270 CD ARG A 20 -2.050 3.131 7.293 1.00 0.00 C ATOM 271 NE ARG A 20 -1.928 2.037 8.258 1.00 0.00 N ATOM 272 CZ ARG A 20 -1.984 2.202 9.564 1.00 0.00 C ATOM 273 NH1 ARG A 20 -2.120 3.377 10.137 1.00 0.00 N ATOM 274 NH2 ARG A 20 -1.899 1.144 10.339 1.00 0.00 N ATOM 0 H ARG A 20 -0.260 1.638 4.388 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.341 4.275 4.833 1.00 0.00 H new ATOM 0 HB2 ARG A 20 0.523 2.512 6.234 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.138 4.151 6.148 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.221 3.890 8.189 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.001 5.025 7.106 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.887 3.772 7.569 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.270 2.726 6.305 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.792 1.092 7.899 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.188 4.219 9.565 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.158 3.447 11.154 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.792 0.217 9.927 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.940 1.250 11.353 1.00 0.00 H new ATOM 288 N ASP A 21 1.314 3.901 2.899 1.00 0.00 N ATOM 289 CA ASP A 21 2.154 4.701 2.009 1.00 0.00 C ATOM 290 C ASP A 21 1.309 5.748 1.320 1.00 0.00 C ATOM 291 O ASP A 21 1.689 6.909 1.327 1.00 0.00 O ATOM 292 CB ASP A 21 2.859 3.859 0.913 1.00 0.00 C ATOM 293 CG ASP A 21 3.717 4.747 0.047 1.00 0.00 C ATOM 294 OD1 ASP A 21 4.893 4.995 0.427 1.00 0.00 O ATOM 295 OD2 ASP A 21 3.221 5.207 -1.017 1.00 0.00 O ATOM 0 H ASP A 21 1.419 2.890 2.809 1.00 0.00 H new ATOM 0 HA ASP A 21 2.924 5.151 2.636 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.473 3.087 1.376 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.115 3.350 0.300 1.00 0.00 H new ATOM 300 N PHE A 22 0.159 5.355 0.722 1.00 0.00 N ATOM 301 CA PHE A 22 -0.648 6.342 0.013 1.00 0.00 C ATOM 302 C PHE A 22 -1.339 7.236 1.022 1.00 0.00 C ATOM 303 O PHE A 22 -1.337 8.444 0.848 1.00 0.00 O ATOM 304 CB PHE A 22 -1.652 5.723 -1.000 1.00 0.00 C ATOM 305 CG PHE A 22 -2.974 5.305 -0.347 1.00 0.00 C ATOM 306 CD1 PHE A 22 -3.967 6.268 -0.120 1.00 0.00 C ATOM 307 CD2 PHE A 22 -3.209 3.974 0.016 1.00 0.00 C ATOM 308 CE1 PHE A 22 -5.187 5.902 0.451 1.00 0.00 C ATOM 309 CE2 PHE A 22 -4.436 3.608 0.579 1.00 0.00 C ATOM 310 CZ PHE A 22 -5.421 4.571 0.806 1.00 0.00 C ATOM 0 H PHE A 22 -0.208 4.403 0.721 1.00 0.00 H new ATOM 0 HA PHE A 22 0.026 6.938 -0.602 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.855 6.445 -1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.195 4.854 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.787 7.299 -0.388 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.443 3.229 -0.139 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.950 6.648 0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.622 2.576 0.839 1.00 0.00 H new ATOM 0 HZ PHE A 22 -6.362 4.288 1.255 1.00 0.00 H new ATOM 320 N ILE A 23 -1.954 6.673 2.090 1.00 0.00 N ATOM 321 CA ILE A 23 -2.752 7.509 2.996 1.00 0.00 C ATOM 322 C ILE A 23 -1.923 8.687 3.474 1.00 0.00 C ATOM 323 O ILE A 23 -2.427 9.800 3.463 1.00 0.00 O ATOM 324 CB ILE A 23 -3.444 6.722 4.168 1.00 0.00 C ATOM 325 CG1 ILE A 23 -4.999 6.851 4.165 1.00 0.00 C ATOM 326 CG2 ILE A 23 -2.855 7.049 5.571 1.00 0.00 C ATOM 327 CD1 ILE A 23 -5.534 8.272 4.486 1.00 0.00 C ATOM 0 H ILE A 23 -1.913 5.683 2.333 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.595 7.890 2.420 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.210 5.677 3.965 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -5.373 6.550 3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.409 6.151 4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -3.381 6.470 6.330 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.795 6.794 5.589 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -2.976 8.112 5.778 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.624 8.265 4.461 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.196 8.573 5.478 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.159 8.978 3.745 1.00 0.00 H new ATOM 339 N ASN A 24 -0.652 8.475 3.890 1.00 0.00 N ATOM 340 CA ASN A 24 0.173 9.597 4.344 1.00 0.00 C ATOM 341 C ASN A 24 0.623 10.448 3.176 1.00 0.00 C ATOM 342 O ASN A 24 0.732 11.650 3.363 1.00 0.00 O ATOM 343 CB ASN A 24 1.419 9.136 5.153 1.00 0.00 C ATOM 344 CG ASN A 24 1.068 8.614 6.528 1.00 0.00 C ATOM 345 OD1 ASN A 24 -0.101 8.421 6.825 1.00 0.00 O ATOM 346 ND2 ASN A 24 2.075 8.383 7.401 1.00 0.00 N ATOM 0 H ASN A 24 -0.195 7.564 3.918 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.459 10.188 5.007 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.940 8.357 4.596 1.00 0.00 H new ATOM 0 HB3 ASN A 24 2.111 9.972 5.253 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.868 8.038 8.338 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.041 8.554 7.122 1.00 0.00 H new ATOM 353 N TRP A 25 0.892 9.873 1.979 1.00 0.00 N ATOM 354 CA TRP A 25 1.295 10.706 0.841 1.00 0.00 C ATOM 355 C TRP A 25 0.412 11.931 0.734 1.00 0.00 C ATOM 356 O TRP A 25 0.938 13.014 0.526 1.00 0.00 O ATOM 357 CB TRP A 25 1.332 9.961 -0.526 1.00 0.00 C ATOM 358 CG TRP A 25 0.836 10.781 -1.688 1.00 0.00 C ATOM 359 CD1 TRP A 25 1.457 11.808 -2.292 1.00 0.00 C ATOM 360 CD2 TRP A 25 -0.478 10.584 -2.401 1.00 0.00 C ATOM 361 NE1 TRP A 25 0.706 12.260 -3.264 1.00 0.00 N ATOM 362 CE2 TRP A 25 -0.446 11.568 -3.370 1.00 0.00 C ATOM 363 CE3 TRP A 25 -1.553 9.706 -2.281 1.00 0.00 C ATOM 364 CZ2 TRP A 25 -1.492 11.734 -4.279 1.00 0.00 C ATOM 365 CZ3 TRP A 25 -2.604 9.847 -3.196 1.00 0.00 C ATOM 366 CH2 TRP A 25 -2.572 10.847 -4.181 1.00 0.00 C ATOM 0 H TRP A 25 0.838 8.873 1.788 1.00 0.00 H new ATOM 0 HA TRP A 25 2.323 10.998 1.054 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.356 9.646 -0.728 1.00 0.00 H new ATOM 0 HB3 TRP A 25 0.729 9.056 -0.451 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.425 12.200 -2.018 1.00 0.00 H new ATOM 0 HE1 TRP A 25 0.961 13.041 -3.868 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -1.575 8.947 -1.513 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -1.470 12.513 -5.026 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -3.450 9.178 -3.143 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -3.395 10.934 -4.875 1.00 0.00 H new ATOM 377 N LEU A 26 -0.923 11.772 0.870 1.00 0.00 N ATOM 378 CA LEU A 26 -1.816 12.922 0.726 1.00 0.00 C ATOM 379 C LEU A 26 -1.355 14.059 1.615 1.00 0.00 C ATOM 380 O LEU A 26 -1.291 15.182 1.138 1.00 0.00 O ATOM 381 CB LEU A 26 -3.295 12.582 1.068 1.00 0.00 C ATOM 382 CG LEU A 26 -3.987 11.561 0.108 1.00 0.00 C ATOM 383 CD1 LEU A 26 -5.383 11.173 0.673 1.00 0.00 C ATOM 384 CD2 LEU A 26 -4.150 12.119 -1.334 1.00 0.00 C ATOM 0 H LEU A 26 -1.386 10.886 1.073 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.774 13.216 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.334 12.185 2.082 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.873 13.506 1.065 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.343 10.684 0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.862 10.461 0.001 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.264 10.720 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.002 12.066 0.757 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.636 11.371 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.760 13.022 -1.308 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.169 12.355 -1.746 1.00 0.00 H new ATOM 396 N ILE A 27 -1.026 13.805 2.903 1.00 0.00 N ATOM 397 CA ILE A 27 -0.551 14.894 3.758 1.00 0.00 C ATOM 398 C ILE A 27 0.715 15.474 3.172 1.00 0.00 C ATOM 399 O ILE A 27 0.760 16.682 2.999 1.00 0.00 O ATOM 400 CB ILE A 27 -0.318 14.471 5.244 1.00 0.00 C ATOM 401 CG1 ILE A 27 -1.665 14.272 6.009 1.00 0.00 C ATOM 402 CG2 ILE A 27 0.623 15.456 5.995 1.00 0.00 C ATOM 403 CD1 ILE A 27 -2.370 15.585 6.458 1.00 0.00 C ATOM 0 H ILE A 27 -1.080 12.890 3.351 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.340 15.645 3.783 1.00 0.00 H new ATOM 0 HB ILE A 27 0.188 13.506 5.217 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -2.348 13.711 5.371 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.477 13.659 6.891 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.755 15.120 7.024 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.592 15.486 5.496 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.183 16.453 5.992 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -3.295 15.341 6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.712 16.141 7.126 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -2.597 16.194 5.583 1.00 0.00 H new ATOM 415 N GLN A 28 1.751 14.660 2.861 1.00 0.00 N ATOM 416 CA GLN A 28 3.014 15.219 2.367 1.00 0.00 C ATOM 417 C GLN A 28 2.925 15.598 0.899 1.00 0.00 C ATOM 418 O GLN A 28 3.746 15.144 0.116 1.00 0.00 O ATOM 419 CB GLN A 28 4.232 14.298 2.692 1.00 0.00 C ATOM 420 CG GLN A 28 4.140 12.883 2.062 1.00 0.00 C ATOM 421 CD GLN A 28 5.509 12.282 1.847 1.00 0.00 C ATOM 422 OE1 GLN A 28 5.954 12.209 0.711 1.00 0.00 O ATOM 423 NE2 GLN A 28 6.205 11.851 2.920 1.00 0.00 N ATOM 0 H GLN A 28 1.733 13.643 2.943 1.00 0.00 H new ATOM 0 HA GLN A 28 3.193 16.147 2.909 1.00 0.00 H new ATOM 0 HB2 GLN A 28 5.144 14.782 2.342 1.00 0.00 H new ATOM 0 HB3 GLN A 28 4.320 14.198 3.774 1.00 0.00 H new ATOM 0 HG2 GLN A 28 3.554 12.232 2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.614 12.941 1.109 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.802 11.928 3.854 1.00 0.00 H new ATOM 0 HE22 GLN A 28 7.134 11.449 2.797 1.00 0.00 H new ATOM 432 N THR A 29 1.945 16.447 0.503 1.00 0.00 N ATOM 433 CA THR A 29 1.792 16.851 -0.896 1.00 0.00 C ATOM 434 C THR A 29 1.924 18.354 -0.993 1.00 0.00 C ATOM 435 O THR A 29 2.848 18.818 -1.641 1.00 0.00 O ATOM 436 CB THR A 29 0.427 16.351 -1.448 1.00 0.00 C ATOM 437 OG1 THR A 29 0.316 14.932 -1.265 1.00 0.00 O ATOM 438 CG2 THR A 29 0.229 16.734 -2.941 1.00 0.00 C ATOM 0 H THR A 29 1.258 16.857 1.136 1.00 0.00 H new ATOM 0 HA THR A 29 2.573 16.399 -1.507 1.00 0.00 H new ATOM 0 HB THR A 29 -0.365 16.846 -0.886 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.327 14.724 -0.307 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.737 16.365 -3.286 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.262 17.818 -3.046 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.023 16.287 -3.540 1.00 0.00 H new ATOM 446 N LYS A 30 1.021 19.139 -0.362 1.00 0.00 N ATOM 447 CA LYS A 30 1.134 20.593 -0.437 1.00 0.00 C ATOM 448 C LYS A 30 2.203 21.046 0.533 1.00 0.00 C ATOM 449 O LYS A 30 3.034 21.853 0.150 1.00 0.00 O ATOM 450 CB LYS A 30 -0.254 21.236 -0.151 1.00 0.00 C ATOM 451 CG LYS A 30 -0.299 22.784 -0.295 1.00 0.00 C ATOM 452 CD LYS A 30 0.166 23.348 -1.670 1.00 0.00 C ATOM 453 CE LYS A 30 -0.528 22.728 -2.917 1.00 0.00 C ATOM 454 NZ LYS A 30 -2.001 22.895 -2.924 1.00 0.00 N ATOM 0 H LYS A 30 0.233 18.793 0.186 1.00 0.00 H new ATOM 0 HA LYS A 30 1.433 20.915 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.987 20.801 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.560 20.970 0.861 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.320 23.118 -0.113 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.323 23.221 0.486 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.005 24.424 -1.678 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.241 23.195 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.115 23.185 -3.816 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.292 21.665 -2.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.396 22.459 -3.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.406 22.435 -2.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.236 23.908 -2.911 1.00 0.00 H new ATOM 468 N ILE A 31 2.205 20.535 1.788 1.00 0.00 N ATOM 469 CA ILE A 31 3.219 20.963 2.752 1.00 0.00 C ATOM 470 C ILE A 31 4.606 20.559 2.296 1.00 0.00 C ATOM 471 O ILE A 31 5.494 21.396 2.358 1.00 0.00 O ATOM 472 CB ILE A 31 2.936 20.492 4.218 1.00 0.00 C ATOM 473 CG1 ILE A 31 3.859 21.250 5.224 1.00 0.00 C ATOM 474 CG2 ILE A 31 3.067 18.951 4.395 1.00 0.00 C ATOM 475 CD1 ILE A 31 3.527 20.964 6.714 1.00 0.00 C ATOM 0 H ILE A 31 1.536 19.850 2.138 1.00 0.00 H new ATOM 0 HA ILE A 31 3.166 22.051 2.782 1.00 0.00 H new ATOM 0 HB ILE A 31 1.897 20.739 4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 31 4.895 20.972 5.032 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.777 22.322 5.042 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.860 18.685 5.431 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.354 18.448 3.741 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.079 18.640 4.136 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.209 21.525 7.353 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.501 21.268 6.923 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.637 19.898 6.913 1.00 0.00 H new ATOM 487 N THR A 32 4.829 19.301 1.843 1.00 0.00 N ATOM 488 CA THR A 32 6.180 18.870 1.478 1.00 0.00 C ATOM 489 C THR A 32 6.436 19.134 0.011 1.00 0.00 C ATOM 490 O THR A 32 7.436 19.761 -0.298 1.00 0.00 O ATOM 491 CB THR A 32 6.368 17.359 1.786 1.00 0.00 C ATOM 492 OG1 THR A 32 6.007 17.089 3.152 1.00 0.00 O ATOM 493 CG2 THR A 32 7.812 16.864 1.501 1.00 0.00 C ATOM 0 H THR A 32 4.105 18.592 1.727 1.00 0.00 H new ATOM 0 HA THR A 32 6.896 19.440 2.070 1.00 0.00 H new ATOM 0 HB THR A 32 5.709 16.808 1.115 1.00 0.00 H new ATOM 0 HG1 THR A 32 6.412 16.243 3.436 1.00 0.00 H new ATOM 0 HG21 THR A 32 7.885 15.802 1.734 1.00 0.00 H new ATOM 0 HG22 THR A 32 8.050 17.022 0.449 1.00 0.00 H new ATOM 0 HG23 THR A 32 8.516 17.420 2.120 1.00 0.00 H new ATOM 501 N ASP A 33 5.556 18.654 -0.901 1.00 0.00 N ATOM 502 CA ASP A 33 5.774 18.859 -2.332 1.00 0.00 C ATOM 503 C ASP A 33 7.141 18.384 -2.748 1.00 0.00 C ATOM 504 O ASP A 33 7.664 17.432 -2.192 1.00 0.00 O ATOM 505 CB ASP A 33 5.574 20.352 -2.703 1.00 0.00 C ATOM 506 CG ASP A 33 5.617 20.529 -4.199 1.00 0.00 C ATOM 507 OD1 ASP A 33 4.657 20.073 -4.877 1.00 0.00 O ATOM 508 OD2 ASP A 33 6.606 21.122 -4.710 1.00 0.00 O ATOM 0 H ASP A 33 4.710 18.135 -0.667 1.00 0.00 H new ATOM 0 HA ASP A 33 5.037 18.266 -2.874 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.618 20.705 -2.315 1.00 0.00 H new ATOM 0 HB3 ASP A 33 6.351 20.957 -2.236 1.00 0.00 H new