USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 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+ 153:sc= 0.024 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0.019 USER MOD Single : A 6 ASN : amide:sc= -0.289 K(o=-0.29,f=-3.2!) USER MOD Single : A 15 LYS NZ :NH3+ -168:sc= -0.0345 (180deg=-0.233) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0.391 X(o=0.39,f=0) USER MOD Single : A 31 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.845 -15.203 -1.048 1.00 0.00 N ATOM 2 CA SER A 1 -5.369 -13.863 -1.447 1.00 0.00 C ATOM 3 C SER A 1 -6.299 -12.786 -0.904 1.00 0.00 C ATOM 4 O SER A 1 -7.441 -12.653 -1.348 1.00 0.00 O ATOM 5 CB SER A 1 -5.296 -13.774 -2.972 1.00 0.00 C ATOM 6 OG SER A 1 -4.495 -14.817 -3.504 1.00 0.00 O ATOM 0 H1 SER A 1 -5.527 -15.906 -1.745 1.00 0.00 H new ATOM 0 H2 SER A 1 -5.459 -15.444 -0.113 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.884 -15.204 -1.004 1.00 0.00 H new ATOM 0 HA SER A 1 -4.374 -13.703 -1.031 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.300 -13.832 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 1 -4.883 -12.808 -3.264 1.00 0.00 H new ATOM 0 HG SER A 1 -4.465 -14.740 -4.481 1.00 0.00 H new ATOM 14 N GLU A 2 -5.816 -12.027 0.066 1.00 0.00 N ATOM 15 CA GLU A 2 -6.596 -10.943 0.633 1.00 0.00 C ATOM 16 C GLU A 2 -5.915 -9.616 0.346 1.00 0.00 C ATOM 17 O GLU A 2 -4.687 -9.519 0.374 1.00 0.00 O ATOM 18 CB GLU A 2 -6.776 -11.138 2.141 1.00 0.00 C ATOM 19 CG GLU A 2 -7.681 -10.099 2.786 1.00 0.00 C ATOM 20 CD GLU A 2 -9.061 -10.058 2.160 1.00 0.00 C ATOM 21 OE1 GLU A 2 -9.216 -9.439 1.081 1.00 0.00 O ATOM 22 OE2 GLU A 2 -9.999 -10.638 2.740 1.00 0.00 O ATOM 0 H GLU A 2 -4.889 -12.142 0.476 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.584 -10.942 0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -7.188 -12.130 2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.799 -11.105 2.622 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -7.775 -10.315 3.850 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -7.218 -9.116 2.700 1.00 0.00 H new ATOM 29 N CYS A 3 -6.712 -8.604 0.059 1.00 0.00 N ATOM 30 CA CYS A 3 -6.185 -7.296 -0.265 1.00 0.00 C ATOM 31 C CYS A 3 -6.138 -6.438 0.986 1.00 0.00 C ATOM 32 O CYS A 3 -6.958 -6.595 1.891 1.00 0.00 O ATOM 33 CB CYS A 3 -7.060 -6.610 -1.319 1.00 0.00 C ATOM 34 SG CYS A 3 -8.729 -6.174 -0.724 1.00 0.00 S ATOM 0 H CYS A 3 -7.730 -8.665 0.044 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.179 -7.417 -0.666 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.558 -5.704 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.153 -7.267 -2.183 1.00 0.00 H new ATOM 39 N VAL A 4 -5.166 -5.554 1.042 1.00 0.00 N ATOM 40 CA VAL A 4 -5.132 -4.541 2.074 1.00 0.00 C ATOM 41 C VAL A 4 -6.163 -3.480 1.715 1.00 0.00 C ATOM 42 O VAL A 4 -6.472 -3.302 0.538 1.00 0.00 O ATOM 43 CB VAL A 4 -3.719 -3.925 2.224 1.00 0.00 C ATOM 44 CG1 VAL A 4 -3.327 -3.125 1.002 1.00 0.00 C ATOM 45 CG2 VAL A 4 -3.624 -3.064 3.470 1.00 0.00 C ATOM 0 H VAL A 4 -4.388 -5.516 0.384 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.372 -4.987 3.039 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.018 -4.754 2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.330 -2.708 1.144 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.327 -3.774 0.127 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.041 -2.315 0.853 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.620 -2.646 3.548 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.351 -2.254 3.409 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.832 -3.673 4.350 1.00 0.00 H new ATOM 55 N GLU A 5 -6.768 -2.859 2.708 1.00 0.00 N ATOM 56 CA GLU A 5 -7.768 -1.835 2.455 1.00 0.00 C ATOM 57 C GLU A 5 -7.169 -0.440 2.595 1.00 0.00 C ATOM 58 O GLU A 5 -6.007 -0.291 2.978 1.00 0.00 O ATOM 59 CB GLU A 5 -8.951 -2.001 3.411 1.00 0.00 C ATOM 60 CG GLU A 5 -9.616 -3.361 3.327 1.00 0.00 C ATOM 61 CD GLU A 5 -10.804 -3.479 4.251 1.00 0.00 C ATOM 62 OE1 GLU A 5 -10.611 -3.783 5.444 1.00 0.00 O ATOM 63 OE2 GLU A 5 -11.942 -3.267 3.786 1.00 0.00 O ATOM 0 H GLU A 5 -6.587 -3.043 3.695 1.00 0.00 H new ATOM 0 HA GLU A 5 -8.122 -1.952 1.431 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.607 -1.837 4.432 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.691 -1.230 3.196 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.937 -3.542 2.301 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -8.888 -4.134 3.575 1.00 0.00 H new ATOM 70 N ASN A 6 -7.967 0.574 2.278 1.00 0.00 N ATOM 71 CA ASN A 6 -7.538 1.964 2.393 1.00 0.00 C ATOM 72 C ASN A 6 -7.055 2.275 3.807 1.00 0.00 C ATOM 73 O ASN A 6 -7.664 1.860 4.796 1.00 0.00 O ATOM 74 CB ASN A 6 -8.674 2.921 1.996 1.00 0.00 C ATOM 75 CG ASN A 6 -9.910 2.802 2.878 1.00 0.00 C ATOM 76 OD1 ASN A 6 -10.224 1.733 3.403 1.00 0.00 O ATOM 77 ND2 ASN A 6 -10.630 3.901 3.039 1.00 0.00 N ATOM 0 H ASN A 6 -8.921 0.458 1.937 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.704 2.111 1.707 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.305 3.946 2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.956 2.726 0.961 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -11.473 3.879 3.612 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.341 4.770 2.590 1.00 0.00 H new ATOM 84 N GLY A 7 -5.935 2.979 3.893 1.00 0.00 N ATOM 85 CA GLY A 7 -5.356 3.317 5.178 1.00 0.00 C ATOM 86 C GLY A 7 -4.510 2.189 5.733 1.00 0.00 C ATOM 87 O GLY A 7 -3.846 2.342 6.758 1.00 0.00 O ATOM 0 H GLY A 7 -5.413 3.325 3.088 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.744 4.213 5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.152 3.554 5.884 1.00 0.00 H new ATOM 91 N GLY A 8 -4.535 1.054 5.048 1.00 0.00 N ATOM 92 CA GLY A 8 -3.754 -0.085 5.467 1.00 0.00 C ATOM 93 C GLY A 8 -2.302 0.054 5.076 1.00 0.00 C ATOM 94 O GLY A 8 -1.966 0.827 4.178 1.00 0.00 O ATOM 0 H GLY A 8 -5.088 0.905 4.204 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.830 -0.199 6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.165 -0.991 5.021 1.00 0.00 H new ATOM 98 N PHE A 9 -1.441 -0.682 5.757 1.00 0.00 N ATOM 99 CA PHE A 9 -0.018 -0.638 5.485 1.00 0.00 C ATOM 100 C PHE A 9 0.369 -1.682 4.445 1.00 0.00 C ATOM 101 O PHE A 9 -0.039 -2.844 4.527 1.00 0.00 O ATOM 102 CB PHE A 9 0.773 -0.863 6.774 1.00 0.00 C ATOM 103 CG PHE A 9 2.264 -0.849 6.573 1.00 0.00 C ATOM 104 CD1 PHE A 9 2.937 0.345 6.380 1.00 0.00 C ATOM 105 CD2 PHE A 9 2.989 -2.032 6.569 1.00 0.00 C ATOM 106 CE1 PHE A 9 4.303 0.361 6.186 1.00 0.00 C ATOM 107 CE2 PHE A 9 4.356 -2.021 6.373 1.00 0.00 C ATOM 108 CZ PHE A 9 5.013 -0.822 6.182 1.00 0.00 C ATOM 0 H PHE A 9 -1.707 -1.321 6.507 1.00 0.00 H new ATOM 0 HA PHE A 9 0.222 0.348 5.087 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.504 -0.091 7.495 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.482 -1.820 7.207 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.387 1.274 6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.479 -2.972 6.721 1.00 0.00 H new ATOM 0 HE1 PHE A 9 4.816 1.299 6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.910 -2.948 6.369 1.00 0.00 H new ATOM 0 HZ PHE A 9 6.082 -0.810 6.030 1.00 0.00 H new ATOM 118 N CYS A 10 1.157 -1.258 3.475 1.00 0.00 N ATOM 119 CA CYS A 10 1.678 -2.148 2.454 1.00 0.00 C ATOM 120 C CYS A 10 3.128 -1.788 2.167 1.00 0.00 C ATOM 121 O CYS A 10 3.498 -0.615 2.201 1.00 0.00 O ATOM 122 CB CYS A 10 0.831 -2.053 1.180 1.00 0.00 C ATOM 123 SG CYS A 10 0.313 -0.360 0.752 1.00 0.00 S ATOM 0 H CYS A 10 1.454 -0.288 3.372 1.00 0.00 H new ATOM 0 HA CYS A 10 1.631 -3.177 2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.399 -2.468 0.348 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.057 -2.673 1.301 1.00 0.00 H new ATOM 128 N PRO A 11 3.981 -2.793 1.926 1.00 0.00 N ATOM 129 CA PRO A 11 5.383 -2.564 1.580 1.00 0.00 C ATOM 130 C PRO A 11 5.505 -1.772 0.287 1.00 0.00 C ATOM 131 O PRO A 11 4.565 -1.726 -0.509 1.00 0.00 O ATOM 132 CB PRO A 11 5.956 -3.975 1.410 1.00 0.00 C ATOM 133 CG PRO A 11 4.765 -4.839 1.164 1.00 0.00 C ATOM 134 CD PRO A 11 3.657 -4.226 1.974 1.00 0.00 C ATOM 0 HA PRO A 11 5.910 -1.983 2.336 1.00 0.00 H new ATOM 0 HB2 PRO A 11 6.657 -4.020 0.577 1.00 0.00 H new ATOM 0 HB3 PRO A 11 6.499 -4.292 2.301 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.510 -4.865 0.105 1.00 0.00 H new ATOM 0 HG3 PRO A 11 4.955 -5.867 1.472 1.00 0.00 H new ATOM 0 HD2 PRO A 11 2.677 -4.435 1.544 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.644 -4.605 2.996 1.00 0.00 H new ATOM 142 N ASP A 12 6.671 -1.169 0.094 1.00 0.00 N ATOM 143 CA ASP A 12 6.923 -0.260 -1.019 1.00 0.00 C ATOM 144 C ASP A 12 6.524 -0.882 -2.351 1.00 0.00 C ATOM 145 O ASP A 12 7.172 -1.819 -2.822 1.00 0.00 O ATOM 146 CB ASP A 12 8.400 0.130 -1.055 1.00 0.00 C ATOM 147 CG ASP A 12 8.774 1.124 0.027 1.00 0.00 C ATOM 148 OD1 ASP A 12 9.012 0.695 1.176 1.00 0.00 O ATOM 149 OD2 ASP A 12 8.852 2.335 -0.269 1.00 0.00 O ATOM 0 H ASP A 12 7.475 -1.297 0.709 1.00 0.00 H new ATOM 0 HA ASP A 12 6.313 0.630 -0.864 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.010 -0.766 -0.944 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.634 0.557 -2.030 1.00 0.00 H new ATOM 154 N PRO A 13 5.450 -0.360 -2.976 1.00 0.00 N ATOM 155 CA PRO A 13 4.927 -0.884 -4.245 1.00 0.00 C ATOM 156 C PRO A 13 5.972 -0.869 -5.345 1.00 0.00 C ATOM 157 O PRO A 13 5.900 -1.638 -6.302 1.00 0.00 O ATOM 158 CB PRO A 13 3.784 0.073 -4.588 1.00 0.00 C ATOM 159 CG PRO A 13 3.381 0.653 -3.281 1.00 0.00 C ATOM 160 CD PRO A 13 4.650 0.779 -2.489 1.00 0.00 C ATOM 0 HA PRO A 13 4.615 -1.925 -4.155 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.109 0.847 -5.283 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.955 -0.452 -5.062 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.903 1.624 -3.413 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.663 0.011 -2.772 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.148 1.731 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.466 0.716 -1.417 1.00 0.00 H new ATOM 168 N GLU A 14 6.941 0.018 -5.198 1.00 0.00 N ATOM 169 CA GLU A 14 8.052 0.101 -6.125 1.00 0.00 C ATOM 170 C GLU A 14 8.809 -1.229 -6.177 1.00 0.00 C ATOM 171 O GLU A 14 9.211 -1.678 -7.250 1.00 0.00 O ATOM 172 CB GLU A 14 9.011 1.233 -5.722 1.00 0.00 C ATOM 173 CG GLU A 14 8.448 2.644 -5.874 1.00 0.00 C ATOM 174 CD GLU A 14 7.271 2.933 -4.963 1.00 0.00 C ATOM 175 OE1 GLU A 14 7.489 3.147 -3.752 1.00 0.00 O ATOM 176 OE2 GLU A 14 6.127 2.963 -5.457 1.00 0.00 O ATOM 0 H GLU A 14 6.979 0.696 -4.437 1.00 0.00 H new ATOM 0 HA GLU A 14 7.651 0.317 -7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.305 1.086 -4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.916 1.153 -6.324 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.239 3.365 -5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.140 2.793 -6.909 1.00 0.00 H new ATOM 183 N LYS A 15 8.996 -1.855 -5.017 1.00 0.00 N ATOM 184 CA LYS A 15 9.733 -3.114 -4.940 1.00 0.00 C ATOM 185 C LYS A 15 8.791 -4.320 -4.895 1.00 0.00 C ATOM 186 O LYS A 15 8.987 -5.296 -5.622 1.00 0.00 O ATOM 187 CB LYS A 15 10.656 -3.154 -3.705 1.00 0.00 C ATOM 188 CG LYS A 15 11.733 -2.066 -3.651 1.00 0.00 C ATOM 189 CD LYS A 15 11.154 -0.717 -3.256 1.00 0.00 C ATOM 190 CE LYS A 15 12.226 0.361 -3.187 1.00 0.00 C ATOM 191 NZ LYS A 15 13.280 0.039 -2.190 1.00 0.00 N ATOM 0 H LYS A 15 8.649 -1.513 -4.121 1.00 0.00 H new ATOM 0 HA LYS A 15 10.339 -3.170 -5.844 1.00 0.00 H new ATOM 0 HB2 LYS A 15 10.039 -3.075 -2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 15 11.145 -4.127 -3.670 1.00 0.00 H new ATOM 0 HG2 LYS A 15 12.505 -2.354 -2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 15 12.215 -1.983 -4.625 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.390 -0.424 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.662 -0.803 -2.287 1.00 0.00 H new ATOM 0 HE2 LYS A 15 12.682 0.481 -4.170 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.764 1.315 -2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 13.872 0.878 -2.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.835 -0.249 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.871 -0.738 -2.549 1.00 0.00 H new ATOM 205 N MET A 16 7.763 -4.248 -4.050 1.00 0.00 N ATOM 206 CA MET A 16 6.919 -5.410 -3.770 1.00 0.00 C ATOM 207 C MET A 16 5.655 -5.425 -4.622 1.00 0.00 C ATOM 208 O MET A 16 4.822 -6.325 -4.492 1.00 0.00 O ATOM 209 CB MET A 16 6.528 -5.454 -2.285 1.00 0.00 C ATOM 210 CG MET A 16 7.700 -5.667 -1.336 1.00 0.00 C ATOM 211 SD MET A 16 8.699 -4.183 -1.099 1.00 0.00 S ATOM 212 CE MET A 16 9.921 -4.779 0.069 1.00 0.00 C ATOM 0 H MET A 16 7.495 -3.401 -3.549 1.00 0.00 H new ATOM 0 HA MET A 16 7.510 -6.291 -4.022 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.029 -4.520 -2.025 1.00 0.00 H new ATOM 0 HB3 MET A 16 5.804 -6.255 -2.135 1.00 0.00 H new ATOM 0 HG2 MET A 16 7.321 -6.001 -0.370 1.00 0.00 H new ATOM 0 HG3 MET A 16 8.333 -6.466 -1.723 1.00 0.00 H new ATOM 0 HE1 MET A 16 10.613 -3.973 0.314 1.00 0.00 H new ATOM 0 HE2 MET A 16 9.422 -5.118 0.977 1.00 0.00 H new ATOM 0 HE3 MET A 16 10.472 -5.609 -0.373 1.00 0.00 H new ATOM 222 N GLY A 17 5.511 -4.433 -5.485 1.00 0.00 N ATOM 223 CA GLY A 17 4.333 -4.353 -6.325 1.00 0.00 C ATOM 224 C GLY A 17 3.164 -3.690 -5.620 1.00 0.00 C ATOM 225 O GLY A 17 3.104 -3.661 -4.389 1.00 0.00 O ATOM 0 H GLY A 17 6.187 -3.682 -5.620 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.572 -3.794 -7.230 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.044 -5.356 -6.637 1.00 0.00 H new ATOM 229 N ASP A 18 2.241 -3.151 -6.400 1.00 0.00 N ATOM 230 CA ASP A 18 1.054 -2.502 -5.857 1.00 0.00 C ATOM 231 C ASP A 18 -0.033 -3.526 -5.565 1.00 0.00 C ATOM 232 O ASP A 18 -0.628 -4.093 -6.484 1.00 0.00 O ATOM 233 CB ASP A 18 0.527 -1.447 -6.838 1.00 0.00 C ATOM 234 CG ASP A 18 -0.857 -0.933 -6.475 1.00 0.00 C ATOM 235 OD1 ASP A 18 -0.970 -0.082 -5.573 1.00 0.00 O ATOM 236 OD2 ASP A 18 -1.841 -1.374 -7.106 1.00 0.00 O ATOM 0 H ASP A 18 2.290 -3.149 -7.419 1.00 0.00 H new ATOM 0 HA ASP A 18 1.331 -2.012 -4.924 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.223 -0.609 -6.869 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.498 -1.874 -7.840 1.00 0.00 H new ATOM 241 N TRP A 19 -0.279 -3.782 -4.290 1.00 0.00 N ATOM 242 CA TRP A 19 -1.346 -4.679 -3.903 1.00 0.00 C ATOM 243 C TRP A 19 -2.262 -4.003 -2.889 1.00 0.00 C ATOM 244 O TRP A 19 -1.856 -3.665 -1.781 1.00 0.00 O ATOM 245 CB TRP A 19 -0.772 -5.988 -3.336 1.00 0.00 C ATOM 246 CG TRP A 19 0.007 -5.826 -2.059 1.00 0.00 C ATOM 247 CD1 TRP A 19 1.286 -5.364 -1.925 1.00 0.00 C ATOM 248 CD2 TRP A 19 -0.450 -6.130 -0.733 1.00 0.00 C ATOM 249 NE1 TRP A 19 1.649 -5.356 -0.602 1.00 0.00 N ATOM 250 CE2 TRP A 19 0.600 -5.823 0.150 1.00 0.00 C ATOM 251 CE3 TRP A 19 -1.648 -6.627 -0.207 1.00 0.00 C ATOM 252 CZ2 TRP A 19 0.488 -5.999 1.527 1.00 0.00 C ATOM 253 CZ3 TRP A 19 -1.755 -6.800 1.158 1.00 0.00 C ATOM 254 CH2 TRP A 19 -0.692 -6.486 2.012 1.00 0.00 C ATOM 0 H TRP A 19 0.245 -3.382 -3.512 1.00 0.00 H new ATOM 0 HA TRP A 19 -1.934 -4.924 -4.787 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.592 -6.684 -3.160 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -0.125 -6.441 -4.087 1.00 0.00 H new ATOM 0 HD1 TRP A 19 1.919 -5.051 -2.742 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.552 -5.052 -0.237 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -2.474 -6.871 -0.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 1.307 -5.758 2.189 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -2.675 -7.184 1.574 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -0.807 -6.632 3.076 1.00 0.00 H new ATOM 265 N CYS A 20 -3.485 -3.757 -3.303 1.00 0.00 N ATOM 266 CA CYS A 20 -4.516 -3.277 -2.407 1.00 0.00 C ATOM 267 C CYS A 20 -5.870 -3.511 -3.031 1.00 0.00 C ATOM 268 O CYS A 20 -5.966 -3.938 -4.182 1.00 0.00 O ATOM 269 CB CYS A 20 -4.349 -1.777 -2.134 1.00 0.00 C ATOM 270 SG CYS A 20 -5.487 -1.144 -0.858 1.00 0.00 S ATOM 0 H CYS A 20 -3.793 -3.883 -4.267 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.432 -3.819 -1.465 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.322 -1.584 -1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.511 -1.226 -3.061 1.00 0.00 H new ATOM 275 N CYS A 21 -6.913 -3.251 -2.276 1.00 0.00 N ATOM 276 CA CYS A 21 -8.173 -2.941 -2.886 1.00 0.00 C ATOM 277 C CYS A 21 -8.224 -1.425 -2.987 1.00 0.00 C ATOM 278 O CYS A 21 -8.459 -0.725 -2.000 1.00 0.00 O ATOM 279 CB CYS A 21 -9.342 -3.498 -2.077 1.00 0.00 C ATOM 280 SG CYS A 21 -9.618 -5.289 -2.319 1.00 0.00 S ATOM 0 H CYS A 21 -6.910 -3.249 -1.256 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.261 -3.402 -3.870 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.163 -3.307 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.250 -2.960 -2.349 1.00 0.00 H new ATOM 285 N GLY A 22 -7.999 -0.939 -4.189 1.00 0.00 N ATOM 286 CA GLY A 22 -7.729 0.467 -4.398 1.00 0.00 C ATOM 287 C GLY A 22 -6.325 0.658 -4.947 1.00 0.00 C ATOM 288 O GLY A 22 -5.946 0.001 -5.919 1.00 0.00 O ATOM 0 H GLY A 22 -7.998 -1.501 -5.040 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.458 0.885 -5.092 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.836 1.009 -3.458 1.00 0.00 H new ATOM 292 N ARG A 23 -5.538 1.527 -4.320 1.00 0.00 N ATOM 293 CA ARG A 23 -4.154 1.751 -4.738 1.00 0.00 C ATOM 294 C ARG A 23 -3.244 1.947 -3.537 1.00 0.00 C ATOM 295 O ARG A 23 -3.569 2.701 -2.625 1.00 0.00 O ATOM 296 CB ARG A 23 -4.048 2.976 -5.651 1.00 0.00 C ATOM 297 CG ARG A 23 -4.573 2.746 -7.055 1.00 0.00 C ATOM 298 CD ARG A 23 -3.748 1.702 -7.792 1.00 0.00 C ATOM 299 NE ARG A 23 -4.314 1.387 -9.101 1.00 0.00 N ATOM 300 CZ ARG A 23 -4.084 0.253 -9.761 1.00 0.00 C ATOM 301 NH1 ARG A 23 -3.287 -0.678 -9.249 1.00 0.00 N ATOM 302 NH2 ARG A 23 -4.657 0.049 -10.937 1.00 0.00 N ATOM 0 H ARG A 23 -5.833 2.088 -3.521 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.836 0.864 -5.287 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.598 3.802 -5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.004 3.283 -5.710 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.613 2.423 -7.008 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.555 3.684 -7.610 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.728 2.066 -7.915 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.692 0.794 -7.192 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.924 2.079 -9.537 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.845 -0.528 -8.342 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.117 -1.543 -9.763 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.272 0.759 -11.335 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.483 -0.818 -11.445 1.00 0.00 H new ATOM 316 N CYS A 24 -2.094 1.293 -3.552 1.00 0.00 N ATOM 317 CA CYS A 24 -1.124 1.441 -2.482 1.00 0.00 C ATOM 318 C CYS A 24 -0.058 2.449 -2.882 1.00 0.00 C ATOM 319 O CYS A 24 0.708 2.231 -3.818 1.00 0.00 O ATOM 320 CB CYS A 24 -0.492 0.096 -2.123 1.00 0.00 C ATOM 321 SG CYS A 24 -1.167 -0.647 -0.607 1.00 0.00 S ATOM 0 H CYS A 24 -1.810 0.654 -4.295 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.641 1.810 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.637 -0.596 -2.952 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.583 0.230 -2.004 1.00 0.00 H new ATOM 326 N ILE A 25 -0.030 3.561 -2.169 1.00 0.00 N ATOM 327 CA ILE A 25 0.814 4.684 -2.517 1.00 0.00 C ATOM 328 C ILE A 25 1.576 5.163 -1.286 1.00 0.00 C ATOM 329 O ILE A 25 0.969 5.603 -0.313 1.00 0.00 O ATOM 330 CB ILE A 25 -0.037 5.845 -3.081 1.00 0.00 C ATOM 331 CG1 ILE A 25 -0.891 5.357 -4.257 1.00 0.00 C ATOM 332 CG2 ILE A 25 0.847 7.005 -3.508 1.00 0.00 C ATOM 333 CD1 ILE A 25 -1.819 6.409 -4.818 1.00 0.00 C ATOM 0 H ILE A 25 -0.594 3.708 -1.332 1.00 0.00 H new ATOM 0 HA ILE A 25 1.522 4.361 -3.280 1.00 0.00 H new ATOM 0 HB ILE A 25 -0.701 6.198 -2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -0.232 5.007 -5.051 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -1.482 4.500 -3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 25 0.226 7.810 -3.901 1.00 0.00 H new ATOM 0 HG22 ILE A 25 1.411 7.368 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.539 6.670 -4.281 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -2.389 5.987 -5.646 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -2.504 6.743 -4.039 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.234 7.257 -5.174 1.00 0.00 H new ATOM 345 N ARG A 26 2.902 5.053 -1.332 1.00 0.00 N ATOM 346 CA ARG A 26 3.765 5.489 -0.231 1.00 0.00 C ATOM 347 C ARG A 26 3.516 4.669 1.033 1.00 0.00 C ATOM 348 O ARG A 26 3.401 5.210 2.134 1.00 0.00 O ATOM 349 CB ARG A 26 3.586 6.988 0.039 1.00 0.00 C ATOM 350 CG ARG A 26 3.996 7.848 -1.139 1.00 0.00 C ATOM 351 CD ARG A 26 3.724 9.325 -0.901 1.00 0.00 C ATOM 352 NE ARG A 26 4.093 10.127 -2.066 1.00 0.00 N ATOM 353 CZ ARG A 26 3.902 11.440 -2.174 1.00 0.00 C ATOM 354 NH1 ARG A 26 3.340 12.119 -1.183 1.00 0.00 N ATOM 355 NH2 ARG A 26 4.272 12.071 -3.282 1.00 0.00 N ATOM 0 H ARG A 26 3.408 4.662 -2.127 1.00 0.00 H new ATOM 0 HA ARG A 26 4.799 5.319 -0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 26 2.542 7.187 0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 26 4.176 7.269 0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 26 5.058 7.704 -1.338 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.458 7.521 -2.029 1.00 0.00 H new ATOM 0 HD2 ARG A 26 2.667 9.471 -0.676 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.285 9.665 -0.030 1.00 0.00 H new ATOM 0 HE ARG A 26 4.528 9.646 -2.853 1.00 0.00 H new ATOM 0 HH11 ARG A 26 3.052 11.635 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.196 13.125 -1.271 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.701 11.550 -4.047 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.127 13.077 -3.369 1.00 0.00 H new ATOM 369 N ASN A 27 3.420 3.354 0.841 1.00 0.00 N ATOM 370 CA ASN A 27 3.330 2.375 1.932 1.00 0.00 C ATOM 371 C ASN A 27 1.961 2.348 2.610 1.00 0.00 C ATOM 372 O ASN A 27 1.750 1.578 3.549 1.00 0.00 O ATOM 373 CB ASN A 27 4.429 2.588 2.982 1.00 0.00 C ATOM 374 CG ASN A 27 5.823 2.360 2.424 1.00 0.00 C ATOM 375 OD1 ASN A 27 6.490 3.296 1.986 1.00 0.00 O ATOM 376 ND2 ASN A 27 6.268 1.111 2.418 1.00 0.00 N ATOM 0 H ASN A 27 3.402 2.930 -0.086 1.00 0.00 H new ATOM 0 HA ASN A 27 3.476 1.405 1.458 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.360 3.603 3.374 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.262 1.911 3.820 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.192 0.901 2.041 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.686 0.360 2.790 1.00 0.00 H new ATOM 383 N GLU A 28 1.031 3.167 2.148 1.00 0.00 N ATOM 384 CA GLU A 28 -0.341 3.080 2.628 1.00 0.00 C ATOM 385 C GLU A 28 -1.283 3.089 1.439 1.00 0.00 C ATOM 386 O GLU A 28 -0.916 3.536 0.355 1.00 0.00 O ATOM 387 CB GLU A 28 -0.680 4.213 3.619 1.00 0.00 C ATOM 388 CG GLU A 28 -1.407 5.408 3.014 1.00 0.00 C ATOM 389 CD GLU A 28 -0.482 6.546 2.635 1.00 0.00 C ATOM 390 OE1 GLU A 28 0.448 6.846 3.411 1.00 0.00 O ATOM 391 OE2 GLU A 28 -0.709 7.176 1.584 1.00 0.00 O ATOM 0 H GLU A 28 1.196 3.892 1.450 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.459 2.146 3.178 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -1.294 3.802 4.420 1.00 0.00 H new ATOM 0 HB3 GLU A 28 0.246 4.564 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -1.952 5.082 2.128 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -2.147 5.773 3.727 1.00 0.00 H new ATOM 398 N CYS A 29 -2.486 2.591 1.626 1.00 0.00 N ATOM 399 CA CYS A 29 -3.406 2.466 0.518 1.00 0.00 C ATOM 400 C CYS A 29 -4.461 3.555 0.537 1.00 0.00 C ATOM 401 O CYS A 29 -4.914 3.998 1.596 1.00 0.00 O ATOM 402 CB CYS A 29 -4.066 1.099 0.524 1.00 0.00 C ATOM 403 SG CYS A 29 -5.225 0.853 -0.852 1.00 0.00 S ATOM 0 H CYS A 29 -2.847 2.269 2.524 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.827 2.578 -0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.294 0.331 0.481 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.598 0.964 1.466 1.00 0.00 H new ATOM 408 N ARG A 30 -4.842 3.980 -0.656 1.00 0.00 N ATOM 409 CA ARG A 30 -5.814 5.037 -0.841 1.00 0.00 C ATOM 410 C ARG A 30 -6.896 4.551 -1.791 1.00 0.00 C ATOM 411 O ARG A 30 -6.624 3.757 -2.693 1.00 0.00 O ATOM 412 CB ARG A 30 -5.129 6.286 -1.403 1.00 0.00 C ATOM 413 CG ARG A 30 -3.864 6.666 -0.647 1.00 0.00 C ATOM 414 CD ARG A 30 -3.221 7.934 -1.189 1.00 0.00 C ATOM 415 NE ARG A 30 -1.918 8.165 -0.571 1.00 0.00 N ATOM 416 CZ ARG A 30 -1.056 9.098 -0.952 1.00 0.00 C ATOM 417 NH1 ARG A 30 -1.360 9.939 -1.934 1.00 0.00 N ATOM 418 NH2 ARG A 30 0.111 9.195 -0.331 1.00 0.00 N ATOM 0 H ARG A 30 -4.480 3.596 -1.529 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.265 5.297 0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.881 6.117 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.828 7.121 -1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.103 6.805 0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.149 5.846 -0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.106 7.854 -2.270 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.873 8.786 -1.000 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.652 7.565 0.210 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.263 9.871 -2.403 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.690 10.653 -2.220 1.00 0.00 H new ATOM 0 HH21 ARG A 30 0.338 8.556 0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.782 9.909 -0.615 1.00 0.00 H new ATOM 432 N ASN A 31 -8.117 5.014 -1.589 1.00 0.00 N ATOM 433 CA ASN A 31 -9.241 4.541 -2.383 1.00 0.00 C ATOM 434 C ASN A 31 -10.228 5.671 -2.646 1.00 0.00 C ATOM 435 O ASN A 31 -10.314 6.623 -1.867 1.00 0.00 O ATOM 436 CB ASN A 31 -9.936 3.380 -1.661 1.00 0.00 C ATOM 437 CG ASN A 31 -11.069 2.772 -2.472 1.00 0.00 C ATOM 438 OD1 ASN A 31 -10.853 1.875 -3.286 1.00 0.00 O ATOM 439 ND2 ASN A 31 -12.286 3.252 -2.254 1.00 0.00 N ATOM 0 H ASN A 31 -8.357 5.713 -0.886 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.867 4.188 -3.344 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.201 2.607 -1.436 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -10.328 3.734 -0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.082 2.877 -2.770 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.426 3.996 -1.571 1.00 0.00 H new ATOM 446 N GLY A 32 -10.956 5.568 -3.746 1.00 0.00 N ATOM 447 CA GLY A 32 -11.950 6.558 -4.088 1.00 0.00 C ATOM 448 C GLY A 32 -12.915 6.023 -5.119 1.00 0.00 C ATOM 449 O GLY A 32 -12.509 5.129 -5.892 1.00 0.00 O ATOM 450 OXT GLY A 32 -14.076 6.485 -5.166 1.00 0.00 O ATOM 0 H GLY A 32 -10.873 4.804 -4.416 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -12.496 6.854 -3.193 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -11.460 7.452 -4.473 1.00 0.00 H new TER 454 GLY A 32