USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 210 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.222 K(o=-0.22,f=-0.75) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 1.28 (180deg=1.09) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.798 K(o=0.8,f=-0.0062) USER MOD Single : A 31 ASN : amide:sc= -0.306 X(o=-0.31,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -7.468 -13.911 -4.153 1.00 0.00 N ATOM 2 CA SER A 1 -6.423 -12.941 -3.763 1.00 0.00 C ATOM 3 C SER A 1 -6.979 -11.931 -2.768 1.00 0.00 C ATOM 4 O SER A 1 -7.611 -10.948 -3.155 1.00 0.00 O ATOM 5 CB SER A 1 -5.889 -12.215 -4.998 1.00 0.00 C ATOM 6 OG SER A 1 -5.341 -13.128 -5.939 1.00 0.00 O ATOM 0 H1 SER A 1 -7.073 -14.593 -4.832 1.00 0.00 H new ATOM 0 H2 SER A 1 -7.804 -14.418 -3.309 1.00 0.00 H new ATOM 0 H3 SER A 1 -8.264 -13.406 -4.593 1.00 0.00 H new ATOM 0 HA SER A 1 -5.606 -13.486 -3.290 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.694 -11.648 -5.465 1.00 0.00 H new ATOM 0 HB3 SER A 1 -5.126 -11.497 -4.698 1.00 0.00 H new ATOM 0 HG SER A 1 -5.009 -12.635 -6.718 1.00 0.00 H new ATOM 14 N GLU A 2 -6.757 -12.179 -1.485 1.00 0.00 N ATOM 15 CA GLU A 2 -7.214 -11.259 -0.455 1.00 0.00 C ATOM 16 C GLU A 2 -6.432 -9.950 -0.523 1.00 0.00 C ATOM 17 O GLU A 2 -5.212 -9.944 -0.689 1.00 0.00 O ATOM 18 CB GLU A 2 -7.137 -11.909 0.942 1.00 0.00 C ATOM 19 CG GLU A 2 -5.893 -12.756 1.198 1.00 0.00 C ATOM 20 CD GLU A 2 -4.656 -11.941 1.506 1.00 0.00 C ATOM 21 OE1 GLU A 2 -4.608 -11.319 2.588 1.00 0.00 O ATOM 22 OE2 GLU A 2 -3.717 -11.936 0.686 1.00 0.00 O ATOM 0 H GLU A 2 -6.267 -13.003 -1.135 1.00 0.00 H new ATOM 0 HA GLU A 2 -8.263 -11.024 -0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.182 -11.122 1.694 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -8.018 -12.535 1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -6.089 -13.431 2.031 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.700 -13.376 0.323 1.00 0.00 H new ATOM 29 N CYS A 3 -7.143 -8.840 -0.439 1.00 0.00 N ATOM 30 CA CYS A 3 -6.526 -7.531 -0.582 1.00 0.00 C ATOM 31 C CYS A 3 -6.535 -6.787 0.739 1.00 0.00 C ATOM 32 O CYS A 3 -7.385 -7.029 1.596 1.00 0.00 O ATOM 33 CB CYS A 3 -7.278 -6.698 -1.624 1.00 0.00 C ATOM 34 SG CYS A 3 -8.941 -6.171 -1.088 1.00 0.00 S ATOM 0 H CYS A 3 -8.149 -8.817 -0.272 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.496 -7.681 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.687 -5.814 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.370 -7.279 -2.542 1.00 0.00 H new ATOM 39 N VAL A 4 -5.576 -5.895 0.902 1.00 0.00 N ATOM 40 CA VAL A 4 -5.594 -4.958 2.003 1.00 0.00 C ATOM 41 C VAL A 4 -6.547 -3.831 1.638 1.00 0.00 C ATOM 42 O VAL A 4 -6.741 -3.552 0.455 1.00 0.00 O ATOM 43 CB VAL A 4 -4.178 -4.409 2.317 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.641 -3.562 1.180 1.00 0.00 C ATOM 45 CG2 VAL A 4 -4.172 -3.612 3.608 1.00 0.00 C ATOM 0 H VAL A 4 -4.772 -5.802 0.281 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.932 -5.464 2.907 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.522 -5.271 2.437 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.647 -3.195 1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.582 -4.165 0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.307 -2.716 1.010 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.166 -3.240 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.859 -2.770 3.519 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -4.487 -4.252 4.432 1.00 0.00 H new ATOM 55 N GLU A 5 -7.212 -3.264 2.622 1.00 0.00 N ATOM 56 CA GLU A 5 -8.145 -2.181 2.369 1.00 0.00 C ATOM 57 C GLU A 5 -7.499 -0.828 2.647 1.00 0.00 C ATOM 58 O GLU A 5 -6.340 -0.760 3.068 1.00 0.00 O ATOM 59 CB GLU A 5 -9.400 -2.354 3.222 1.00 0.00 C ATOM 60 CG GLU A 5 -10.119 -3.668 2.984 1.00 0.00 C ATOM 61 CD GLU A 5 -11.359 -3.806 3.831 1.00 0.00 C ATOM 62 OE1 GLU A 5 -11.236 -4.182 5.016 1.00 0.00 O ATOM 63 OE2 GLU A 5 -12.462 -3.531 3.322 1.00 0.00 O ATOM 0 H GLU A 5 -7.126 -3.532 3.602 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.426 -2.213 1.316 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -9.126 -2.285 4.275 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -10.085 -1.532 3.016 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.391 -3.745 1.931 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.441 -4.494 3.199 1.00 0.00 H new ATOM 70 N ASN A 6 -8.252 0.240 2.403 1.00 0.00 N ATOM 71 CA ASN A 6 -7.779 1.602 2.646 1.00 0.00 C ATOM 72 C ASN A 6 -7.252 1.761 4.064 1.00 0.00 C ATOM 73 O ASN A 6 -7.829 1.238 5.021 1.00 0.00 O ATOM 74 CB ASN A 6 -8.896 2.620 2.412 1.00 0.00 C ATOM 75 CG ASN A 6 -9.142 2.921 0.947 1.00 0.00 C ATOM 76 OD1 ASN A 6 -8.875 2.099 0.072 1.00 0.00 O ATOM 77 ND2 ASN A 6 -9.675 4.102 0.669 1.00 0.00 N ATOM 0 H ASN A 6 -9.201 0.189 2.034 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.967 1.787 1.943 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.818 2.245 2.858 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.646 3.547 2.928 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -9.878 4.355 -0.298 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.883 4.758 1.422 1.00 0.00 H new ATOM 84 N GLY A 7 -6.142 2.476 4.188 1.00 0.00 N ATOM 85 CA GLY A 7 -5.558 2.722 5.489 1.00 0.00 C ATOM 86 C GLY A 7 -4.623 1.615 5.918 1.00 0.00 C ATOM 87 O GLY A 7 -4.060 1.655 7.011 1.00 0.00 O ATOM 0 H GLY A 7 -5.635 2.891 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.014 3.666 5.467 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.353 2.829 6.227 1.00 0.00 H new ATOM 91 N GLY A 8 -4.464 0.619 5.060 1.00 0.00 N ATOM 92 CA GLY A 8 -3.562 -0.473 5.353 1.00 0.00 C ATOM 93 C GLY A 8 -2.141 -0.167 4.936 1.00 0.00 C ATOM 94 O GLY A 8 -1.915 0.536 3.946 1.00 0.00 O ATOM 0 H GLY A 8 -4.945 0.548 4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.587 -0.686 6.422 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.904 -1.372 4.840 1.00 0.00 H new ATOM 98 N PHE A 9 -1.185 -0.681 5.696 1.00 0.00 N ATOM 99 CA PHE A 9 0.219 -0.496 5.384 1.00 0.00 C ATOM 100 C PHE A 9 0.682 -1.557 4.394 1.00 0.00 C ATOM 101 O PHE A 9 0.591 -2.756 4.660 1.00 0.00 O ATOM 102 CB PHE A 9 1.062 -0.567 6.662 1.00 0.00 C ATOM 103 CG PHE A 9 2.531 -0.323 6.439 1.00 0.00 C ATOM 104 CD1 PHE A 9 3.035 0.967 6.422 1.00 0.00 C ATOM 105 CD2 PHE A 9 3.405 -1.380 6.243 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.381 1.199 6.215 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.752 -1.155 6.035 1.00 0.00 C ATOM 108 CZ PHE A 9 5.240 0.136 6.020 1.00 0.00 C ATOM 0 H PHE A 9 -1.360 -1.232 6.537 1.00 0.00 H new ATOM 0 HA PHE A 9 0.348 0.488 4.933 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.686 0.167 7.375 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.932 -1.549 7.117 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.367 1.802 6.573 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.029 -2.392 6.253 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.761 2.210 6.206 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.422 -1.988 5.884 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.292 0.314 5.856 1.00 0.00 H new ATOM 118 N CYS A 10 1.166 -1.112 3.253 1.00 0.00 N ATOM 119 CA CYS A 10 1.708 -2.016 2.254 1.00 0.00 C ATOM 120 C CYS A 10 3.171 -1.690 1.999 1.00 0.00 C ATOM 121 O CYS A 10 3.550 -0.521 1.957 1.00 0.00 O ATOM 122 CB CYS A 10 0.898 -1.924 0.957 1.00 0.00 C ATOM 123 SG CYS A 10 0.444 -0.227 0.477 1.00 0.00 S ATOM 0 H CYS A 10 1.196 -0.127 2.992 1.00 0.00 H new ATOM 0 HA CYS A 10 1.639 -3.038 2.626 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.474 -2.376 0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.012 -2.514 1.068 1.00 0.00 H new ATOM 128 N PRO A 11 4.023 -2.719 1.876 1.00 0.00 N ATOM 129 CA PRO A 11 5.440 -2.537 1.551 1.00 0.00 C ATOM 130 C PRO A 11 5.621 -1.869 0.193 1.00 0.00 C ATOM 131 O PRO A 11 4.688 -1.821 -0.611 1.00 0.00 O ATOM 132 CB PRO A 11 6.001 -3.962 1.537 1.00 0.00 C ATOM 133 CG PRO A 11 4.808 -4.840 1.352 1.00 0.00 C ATOM 134 CD PRO A 11 3.681 -4.136 2.052 1.00 0.00 C ATOM 0 HA PRO A 11 5.947 -1.888 2.265 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.720 -4.096 0.729 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.521 -4.192 2.467 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.585 -4.982 0.295 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.978 -5.829 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.715 -4.377 1.608 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.625 -4.411 3.105 1.00 0.00 H new ATOM 142 N ASP A 12 6.826 -1.366 -0.048 1.00 0.00 N ATOM 143 CA ASP A 12 7.117 -0.561 -1.234 1.00 0.00 C ATOM 144 C ASP A 12 6.691 -1.273 -2.518 1.00 0.00 C ATOM 145 O ASP A 12 7.077 -2.423 -2.758 1.00 0.00 O ATOM 146 CB ASP A 12 8.606 -0.234 -1.307 1.00 0.00 C ATOM 147 CG ASP A 12 8.888 0.890 -2.283 1.00 0.00 C ATOM 148 OD1 ASP A 12 8.640 0.713 -3.491 1.00 0.00 O ATOM 149 OD2 ASP A 12 9.345 1.966 -1.845 1.00 0.00 O ATOM 0 H ASP A 12 7.627 -1.502 0.568 1.00 0.00 H new ATOM 0 HA ASP A 12 6.544 0.362 -1.146 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.966 0.046 -0.317 1.00 0.00 H new ATOM 0 HB3 ASP A 12 9.159 -1.124 -1.608 1.00 0.00 H new ATOM 154 N PRO A 13 5.892 -0.588 -3.363 1.00 0.00 N ATOM 155 CA PRO A 13 5.370 -1.149 -4.618 1.00 0.00 C ATOM 156 C PRO A 13 6.453 -1.602 -5.599 1.00 0.00 C ATOM 157 O PRO A 13 6.168 -2.357 -6.528 1.00 0.00 O ATOM 158 CB PRO A 13 4.563 0.001 -5.229 1.00 0.00 C ATOM 159 CG PRO A 13 4.239 0.891 -4.085 1.00 0.00 C ATOM 160 CD PRO A 13 5.407 0.789 -3.147 1.00 0.00 C ATOM 0 HA PRO A 13 4.792 -2.051 -4.417 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.140 0.528 -5.989 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.658 -0.365 -5.713 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.093 1.919 -4.418 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.316 0.580 -3.596 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.175 1.527 -3.378 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.108 0.953 -2.112 1.00 0.00 H new ATOM 168 N GLU A 14 7.683 -1.141 -5.424 1.00 0.00 N ATOM 169 CA GLU A 14 8.760 -1.585 -6.303 1.00 0.00 C ATOM 170 C GLU A 14 9.232 -2.986 -5.918 1.00 0.00 C ATOM 171 O GLU A 14 9.665 -3.758 -6.770 1.00 0.00 O ATOM 172 CB GLU A 14 9.951 -0.615 -6.301 1.00 0.00 C ATOM 173 CG GLU A 14 10.785 -0.648 -5.033 1.00 0.00 C ATOM 174 CD GLU A 14 12.192 -0.127 -5.237 1.00 0.00 C ATOM 175 OE1 GLU A 14 12.371 0.879 -5.955 1.00 0.00 O ATOM 176 OE2 GLU A 14 13.137 -0.745 -4.694 1.00 0.00 O ATOM 0 H GLU A 14 7.958 -0.476 -4.701 1.00 0.00 H new ATOM 0 HA GLU A 14 8.351 -1.607 -7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.594 -0.847 -7.150 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.579 0.399 -6.450 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.291 -0.054 -4.264 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.833 -1.672 -4.663 1.00 0.00 H new ATOM 183 N LYS A 15 9.146 -3.307 -4.634 1.00 0.00 N ATOM 184 CA LYS A 15 9.644 -4.584 -4.136 1.00 0.00 C ATOM 185 C LYS A 15 8.534 -5.621 -3.991 1.00 0.00 C ATOM 186 O LYS A 15 8.722 -6.783 -4.344 1.00 0.00 O ATOM 187 CB LYS A 15 10.381 -4.396 -2.804 1.00 0.00 C ATOM 188 CG LYS A 15 11.790 -3.822 -2.951 1.00 0.00 C ATOM 189 CD LYS A 15 12.729 -4.832 -3.591 1.00 0.00 C ATOM 190 CE LYS A 15 14.095 -4.230 -3.903 1.00 0.00 C ATOM 191 NZ LYS A 15 14.035 -3.223 -4.999 1.00 0.00 N ATOM 0 H LYS A 15 8.738 -2.704 -3.920 1.00 0.00 H new ATOM 0 HA LYS A 15 10.346 -4.964 -4.878 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.795 -3.735 -2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.442 -5.358 -2.295 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.756 -2.917 -3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.173 -3.535 -1.972 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.853 -5.684 -2.923 1.00 0.00 H new ATOM 0 HD3 LYS A 15 12.282 -5.210 -4.510 1.00 0.00 H new ATOM 0 HE2 LYS A 15 14.496 -3.761 -3.004 1.00 0.00 H new ATOM 0 HE3 LYS A 15 14.785 -5.026 -4.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 14.992 -3.056 -5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.424 -3.577 -5.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.647 -2.331 -4.630 1.00 0.00 H new ATOM 205 N MET A 16 7.383 -5.217 -3.465 1.00 0.00 N ATOM 206 CA MET A 16 6.287 -6.160 -3.259 1.00 0.00 C ATOM 207 C MET A 16 5.097 -5.845 -4.155 1.00 0.00 C ATOM 208 O MET A 16 4.040 -6.469 -4.040 1.00 0.00 O ATOM 209 CB MET A 16 5.845 -6.183 -1.792 1.00 0.00 C ATOM 210 CG MET A 16 6.800 -6.923 -0.867 1.00 0.00 C ATOM 211 SD MET A 16 8.317 -6.007 -0.527 1.00 0.00 S ATOM 212 CE MET A 16 9.195 -7.188 0.495 1.00 0.00 C ATOM 0 H MET A 16 7.185 -4.259 -3.177 1.00 0.00 H new ATOM 0 HA MET A 16 6.664 -7.147 -3.527 1.00 0.00 H new ATOM 0 HB2 MET A 16 5.737 -5.157 -1.440 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.861 -6.647 -1.727 1.00 0.00 H new ATOM 0 HG2 MET A 16 6.293 -7.134 0.074 1.00 0.00 H new ATOM 0 HG3 MET A 16 7.056 -7.884 -1.314 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.158 -6.770 0.789 1.00 0.00 H new ATOM 0 HE2 MET A 16 8.607 -7.406 1.386 1.00 0.00 H new ATOM 0 HE3 MET A 16 9.356 -8.107 -0.068 1.00 0.00 H new ATOM 222 N GLY A 17 5.271 -4.885 -5.050 1.00 0.00 N ATOM 223 CA GLY A 17 4.209 -4.523 -5.965 1.00 0.00 C ATOM 224 C GLY A 17 3.094 -3.742 -5.296 1.00 0.00 C ATOM 225 O GLY A 17 3.029 -3.652 -4.069 1.00 0.00 O ATOM 0 H GLY A 17 6.132 -4.348 -5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.624 -3.929 -6.779 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.795 -5.428 -6.410 1.00 0.00 H new ATOM 229 N ASP A 18 2.228 -3.161 -6.107 1.00 0.00 N ATOM 230 CA ASP A 18 1.051 -2.465 -5.605 1.00 0.00 C ATOM 231 C ASP A 18 -0.047 -3.474 -5.310 1.00 0.00 C ATOM 232 O ASP A 18 -0.673 -4.002 -6.230 1.00 0.00 O ATOM 233 CB ASP A 18 0.554 -1.446 -6.641 1.00 0.00 C ATOM 234 CG ASP A 18 -0.695 -0.698 -6.200 1.00 0.00 C ATOM 235 OD1 ASP A 18 -1.810 -1.241 -6.358 1.00 0.00 O ATOM 236 OD2 ASP A 18 -0.567 0.450 -5.724 1.00 0.00 O ATOM 0 H ASP A 18 2.317 -3.156 -7.123 1.00 0.00 H new ATOM 0 HA ASP A 18 1.315 -1.935 -4.690 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.348 -0.726 -6.842 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.347 -1.963 -7.578 1.00 0.00 H new ATOM 241 N TRP A 19 -0.261 -3.781 -4.040 1.00 0.00 N ATOM 242 CA TRP A 19 -1.324 -4.694 -3.675 1.00 0.00 C ATOM 243 C TRP A 19 -2.272 -4.042 -2.673 1.00 0.00 C ATOM 244 O TRP A 19 -1.905 -3.738 -1.540 1.00 0.00 O ATOM 245 CB TRP A 19 -0.743 -6.000 -3.106 1.00 0.00 C ATOM 246 CG TRP A 19 0.066 -5.827 -1.852 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.351 -5.377 -1.757 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.360 -6.111 -0.513 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.744 -5.353 -0.444 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.714 -5.800 0.340 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.547 -6.594 0.049 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.635 -5.957 1.721 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.620 -6.746 1.418 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.534 -6.429 2.239 1.00 0.00 C ATOM 0 H TRP A 19 0.281 -3.415 -3.257 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.893 -4.936 -4.573 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.563 -6.689 -2.902 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.116 -6.466 -3.866 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.968 -5.083 -2.593 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.657 -5.051 -0.105 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.391 -6.843 -0.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.471 -5.713 2.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.532 -7.116 1.863 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.623 -6.561 3.307 1.00 0.00 H new ATOM 265 N CYS A 20 -3.477 -3.781 -3.129 1.00 0.00 N ATOM 266 CA CYS A 20 -4.549 -3.323 -2.272 1.00 0.00 C ATOM 267 C CYS A 20 -5.864 -3.495 -2.999 1.00 0.00 C ATOM 268 O CYS A 20 -5.889 -3.881 -4.169 1.00 0.00 O ATOM 269 CB CYS A 20 -4.366 -1.847 -1.909 1.00 0.00 C ATOM 270 SG CYS A 20 -5.486 -1.279 -0.589 1.00 0.00 S ATOM 0 H CYS A 20 -3.742 -3.881 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.539 -3.910 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.335 -1.683 -1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.529 -1.239 -2.799 1.00 0.00 H new ATOM 275 N CYS A 21 -6.954 -3.232 -2.315 1.00 0.00 N ATOM 276 CA CYS A 21 -8.148 -2.860 -3.020 1.00 0.00 C ATOM 277 C CYS A 21 -8.164 -1.339 -3.059 1.00 0.00 C ATOM 278 O CYS A 21 -8.506 -0.677 -2.079 1.00 0.00 O ATOM 279 CB CYS A 21 -9.402 -3.421 -2.349 1.00 0.00 C ATOM 280 SG CYS A 21 -9.696 -5.191 -2.698 1.00 0.00 S ATOM 0 H CYS A 21 -7.035 -3.268 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.149 -3.276 -4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.319 -3.282 -1.271 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.267 -2.846 -2.679 1.00 0.00 H new ATOM 285 N GLY A 22 -7.803 -0.805 -4.211 1.00 0.00 N ATOM 286 CA GLY A 22 -7.578 0.620 -4.349 1.00 0.00 C ATOM 287 C GLY A 22 -6.196 0.902 -4.913 1.00 0.00 C ATOM 288 O GLY A 22 -5.809 0.324 -5.928 1.00 0.00 O ATOM 0 H GLY A 22 -7.659 -1.340 -5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.336 1.050 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.684 1.104 -3.378 1.00 0.00 H new ATOM 292 N ARG A 23 -5.440 1.769 -4.254 1.00 0.00 N ATOM 293 CA ARG A 23 -4.085 2.094 -4.691 1.00 0.00 C ATOM 294 C ARG A 23 -3.144 2.253 -3.507 1.00 0.00 C ATOM 295 O ARG A 23 -3.497 2.876 -2.506 1.00 0.00 O ATOM 296 CB ARG A 23 -4.078 3.381 -5.519 1.00 0.00 C ATOM 297 CG ARG A 23 -4.017 3.145 -7.018 1.00 0.00 C ATOM 298 CD ARG A 23 -2.685 2.529 -7.423 1.00 0.00 C ATOM 299 NE ARG A 23 -2.613 2.246 -8.856 1.00 0.00 N ATOM 300 CZ ARG A 23 -1.567 1.664 -9.444 1.00 0.00 C ATOM 301 NH1 ARG A 23 -0.512 1.308 -8.724 1.00 0.00 N ATOM 302 NH2 ARG A 23 -1.575 1.435 -10.749 1.00 0.00 N ATOM 0 H ARG A 23 -5.741 2.262 -3.413 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.736 1.265 -5.307 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.975 3.956 -5.287 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.224 3.989 -5.221 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.832 2.487 -7.319 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.159 4.089 -7.544 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.876 3.206 -7.148 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.531 1.605 -6.865 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.408 2.509 -9.439 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.499 1.479 -7.719 1.00 0.00 H new ATOM 0 HH12 ARG A 23 0.287 0.863 -9.176 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.384 1.704 -11.309 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.772 0.990 -11.194 1.00 0.00 H new ATOM 316 N CYS A 24 -1.941 1.708 -3.633 1.00 0.00 N ATOM 317 CA CYS A 24 -0.935 1.838 -2.592 1.00 0.00 C ATOM 318 C CYS A 24 0.043 2.956 -2.928 1.00 0.00 C ATOM 319 O CYS A 24 0.820 2.866 -3.878 1.00 0.00 O ATOM 320 CB CYS A 24 -0.192 0.516 -2.385 1.00 0.00 C ATOM 321 SG CYS A 24 -0.872 -0.505 -1.042 1.00 0.00 S ATOM 0 H CYS A 24 -1.640 1.172 -4.447 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.441 2.093 -1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.220 -0.055 -3.313 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.856 0.728 -2.173 1.00 0.00 H new ATOM 326 N ILE A 25 -0.021 4.019 -2.143 1.00 0.00 N ATOM 327 CA ILE A 25 0.797 5.196 -2.352 1.00 0.00 C ATOM 328 C ILE A 25 1.503 5.569 -1.051 1.00 0.00 C ATOM 329 O ILE A 25 0.845 5.869 -0.052 1.00 0.00 O ATOM 330 CB ILE A 25 -0.067 6.387 -2.819 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.922 5.991 -4.024 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.810 7.580 -3.160 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.886 7.067 -4.467 1.00 0.00 C ATOM 0 H ILE A 25 -0.646 4.087 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 25 1.533 4.970 -3.124 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.732 6.669 -2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.265 5.739 -4.857 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.485 5.091 -3.778 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.184 8.410 -3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.377 7.879 -2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.499 7.308 -3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.457 6.713 -5.325 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.568 7.303 -3.650 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.329 7.962 -4.745 1.00 0.00 H new ATOM 345 N ARG A 26 2.835 5.529 -1.063 1.00 0.00 N ATOM 346 CA ARG A 26 3.639 5.857 0.116 1.00 0.00 C ATOM 347 C ARG A 26 3.353 4.882 1.256 1.00 0.00 C ATOM 348 O ARG A 26 3.144 5.288 2.399 1.00 0.00 O ATOM 349 CB ARG A 26 3.385 7.301 0.563 1.00 0.00 C ATOM 350 CG ARG A 26 3.901 8.333 -0.422 1.00 0.00 C ATOM 351 CD ARG A 26 3.377 9.722 -0.098 1.00 0.00 C ATOM 352 NE ARG A 26 3.699 10.133 1.266 1.00 0.00 N ATOM 353 CZ ARG A 26 2.929 10.931 2.002 1.00 0.00 C ATOM 354 NH1 ARG A 26 1.788 11.397 1.507 1.00 0.00 N ATOM 355 NH2 ARG A 26 3.297 11.261 3.233 1.00 0.00 N ATOM 0 H ARG A 26 3.384 5.271 -1.883 1.00 0.00 H new ATOM 0 HA ARG A 26 4.691 5.764 -0.156 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.314 7.447 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.859 7.463 1.531 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.991 8.341 -0.405 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.600 8.056 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.800 10.440 -0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.296 9.741 -0.235 1.00 0.00 H new ATOM 0 HE ARG A 26 4.565 9.788 1.679 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.501 11.143 0.562 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.199 12.008 2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.171 10.903 3.617 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.705 11.873 3.795 1.00 0.00 H new ATOM 369 N ASN A 27 3.332 3.592 0.918 1.00 0.00 N ATOM 370 CA ASN A 27 3.096 2.514 1.885 1.00 0.00 C ATOM 371 C ASN A 27 1.722 2.626 2.538 1.00 0.00 C ATOM 372 O ASN A 27 1.465 2.026 3.583 1.00 0.00 O ATOM 373 CB ASN A 27 4.180 2.494 2.968 1.00 0.00 C ATOM 374 CG ASN A 27 5.562 2.228 2.404 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.321 3.155 2.123 1.00 0.00 O ATOM 376 ND2 ASN A 27 5.887 0.962 2.206 1.00 0.00 N ATOM 0 H ASN A 27 3.478 3.262 -0.036 1.00 0.00 H new ATOM 0 HA ASN A 27 3.134 1.579 1.326 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.183 3.450 3.492 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.938 1.728 3.705 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.795 0.725 1.807 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.230 0.222 2.452 1.00 0.00 H new ATOM 383 N GLU A 28 0.841 3.383 1.911 1.00 0.00 N ATOM 384 CA GLU A 28 -0.501 3.594 2.420 1.00 0.00 C ATOM 385 C GLU A 28 -1.492 3.363 1.294 1.00 0.00 C ATOM 386 O GLU A 28 -1.226 3.729 0.153 1.00 0.00 O ATOM 387 CB GLU A 28 -0.632 5.028 2.949 1.00 0.00 C ATOM 388 CG GLU A 28 -2.009 5.384 3.492 1.00 0.00 C ATOM 389 CD GLU A 28 -2.293 4.781 4.849 1.00 0.00 C ATOM 390 OE1 GLU A 28 -1.359 4.254 5.488 1.00 0.00 O ATOM 391 OE2 GLU A 28 -3.455 4.855 5.291 1.00 0.00 O ATOM 0 H GLU A 28 1.035 3.868 1.035 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.704 2.900 3.235 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.104 5.178 3.738 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -0.383 5.721 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.096 6.468 3.559 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.768 5.046 2.786 1.00 0.00 H new ATOM 398 N CYS A 29 -2.627 2.772 1.591 1.00 0.00 N ATOM 399 CA CYS A 29 -3.604 2.521 0.552 1.00 0.00 C ATOM 400 C CYS A 29 -4.740 3.527 0.617 1.00 0.00 C ATOM 401 O CYS A 29 -5.253 3.841 1.695 1.00 0.00 O ATOM 402 CB CYS A 29 -4.157 1.107 0.643 1.00 0.00 C ATOM 403 SG CYS A 29 -5.377 0.734 -0.649 1.00 0.00 S ATOM 0 H CYS A 29 -2.895 2.461 2.525 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.094 2.631 -0.405 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.334 0.396 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.618 0.966 1.621 1.00 0.00 H new ATOM 408 N ARG A 30 -5.120 4.024 -0.551 1.00 0.00 N ATOM 409 CA ARG A 30 -6.163 5.026 -0.670 1.00 0.00 C ATOM 410 C ARG A 30 -7.035 4.722 -1.886 1.00 0.00 C ATOM 411 O ARG A 30 -6.806 3.740 -2.593 1.00 0.00 O ATOM 412 CB ARG A 30 -5.542 6.423 -0.816 1.00 0.00 C ATOM 413 CG ARG A 30 -4.873 6.660 -2.162 1.00 0.00 C ATOM 414 CD ARG A 30 -4.745 8.149 -2.459 1.00 0.00 C ATOM 415 NE ARG A 30 -6.054 8.799 -2.544 1.00 0.00 N ATOM 416 CZ ARG A 30 -6.254 10.106 -2.399 1.00 0.00 C ATOM 417 NH1 ARG A 30 -5.230 10.926 -2.189 1.00 0.00 N ATOM 418 NH2 ARG A 30 -7.486 10.595 -2.479 1.00 0.00 N ATOM 0 H ARG A 30 -4.712 3.742 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.777 5.004 0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.319 7.173 -0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.807 6.568 -0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.885 6.199 -2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.453 6.178 -2.949 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.152 8.626 -1.679 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.208 8.288 -3.397 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.867 8.210 -2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.281 10.555 -2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.392 11.927 -2.079 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.273 9.969 -2.651 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.645 11.596 -2.369 1.00 0.00 H new ATOM 432 N ASN A 31 -8.028 5.566 -2.121 1.00 0.00 N ATOM 433 CA ASN A 31 -8.879 5.452 -3.294 1.00 0.00 C ATOM 434 C ASN A 31 -8.969 6.810 -3.977 1.00 0.00 C ATOM 435 O ASN A 31 -8.620 7.826 -3.375 1.00 0.00 O ATOM 436 CB ASN A 31 -10.277 4.964 -2.893 1.00 0.00 C ATOM 437 CG ASN A 31 -11.150 4.628 -4.090 1.00 0.00 C ATOM 438 OD1 ASN A 31 -11.897 5.473 -4.588 1.00 0.00 O ATOM 439 ND2 ASN A 31 -11.067 3.393 -4.560 1.00 0.00 N ATOM 0 H ASN A 31 -8.265 6.345 -1.507 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.450 4.726 -3.984 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.181 4.082 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.768 5.733 -2.296 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.633 3.113 -5.361 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.437 2.722 -4.121 1.00 0.00 H new ATOM 446 N GLY A 32 -9.409 6.832 -5.226 1.00 0.00 N ATOM 447 CA GLY A 32 -9.580 8.089 -5.922 1.00 0.00 C ATOM 448 C GLY A 32 -8.628 8.237 -7.085 1.00 0.00 C ATOM 449 O GLY A 32 -8.251 9.383 -7.405 1.00 0.00 O ATOM 450 OXT GLY A 32 -8.256 7.207 -7.690 1.00 0.00 O ATOM 0 H GLY A 32 -9.650 6.003 -5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -10.606 8.164 -6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -9.427 8.912 -5.224 1.00 0.00 H new TER 454 GLY A 32