USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 188 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 GLY N :NH3+ -130:sc= 0.129 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0481 K(o=-0.048,f=-1.9!) USER MOD Single : A 7 ASN : amide:sc= -0.719 K(o=-0.72,f=-1.8) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.086 -12.103 -14.001 1.00 0.00 N ATOM 2 CA GLY A 1 8.409 -10.648 -14.043 1.00 0.00 C ATOM 3 C GLY A 1 8.491 -10.103 -12.622 1.00 0.00 C ATOM 4 O GLY A 1 8.589 -10.863 -11.659 1.00 0.00 O ATOM 0 H1 GLY A 1 8.756 -12.625 -14.601 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.158 -12.446 -13.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.118 -12.254 -14.351 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.356 -10.490 -14.559 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.645 -10.111 -14.606 1.00 0.00 H new ATOM 10 N ALA A 2 8.450 -8.779 -12.499 1.00 0.00 N ATOM 11 CA ALA A 2 8.519 -8.142 -11.188 1.00 0.00 C ATOM 12 C ALA A 2 7.809 -6.792 -11.215 1.00 0.00 C ATOM 13 O ALA A 2 7.735 -6.141 -12.257 1.00 0.00 O ATOM 14 CB ALA A 2 9.979 -7.950 -10.778 1.00 0.00 C ATOM 0 H ALA A 2 8.370 -8.132 -13.283 1.00 0.00 H new ATOM 0 HA ALA A 2 8.023 -8.786 -10.462 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.022 -7.474 -9.798 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.475 -8.920 -10.732 1.00 0.00 H new ATOM 0 HB3 ALA A 2 10.483 -7.319 -11.510 1.00 0.00 H new ATOM 20 N MET A 3 7.287 -6.381 -10.064 1.00 0.00 N ATOM 21 CA MET A 3 6.584 -5.106 -9.967 1.00 0.00 C ATOM 22 C MET A 3 7.084 -4.303 -8.770 1.00 0.00 C ATOM 23 O MET A 3 7.511 -4.872 -7.764 1.00 0.00 O ATOM 24 CB MET A 3 5.079 -5.348 -9.822 1.00 0.00 C ATOM 25 CG MET A 3 4.526 -5.956 -11.112 1.00 0.00 C ATOM 26 SD MET A 3 2.747 -6.231 -10.925 1.00 0.00 S ATOM 27 CE MET A 3 2.417 -6.759 -12.625 1.00 0.00 C ATOM 0 H MET A 3 7.336 -6.907 -9.192 1.00 0.00 H new ATOM 0 HA MET A 3 6.778 -4.540 -10.878 1.00 0.00 H new ATOM 0 HB2 MET A 3 4.888 -6.017 -8.983 1.00 0.00 H new ATOM 0 HB3 MET A 3 4.570 -4.409 -9.604 1.00 0.00 H new ATOM 0 HG2 MET A 3 4.717 -5.290 -11.953 1.00 0.00 H new ATOM 0 HG3 MET A 3 5.031 -6.897 -11.330 1.00 0.00 H new ATOM 0 HE1 MET A 3 1.356 -6.984 -12.737 1.00 0.00 H new ATOM 0 HE2 MET A 3 2.693 -5.961 -13.314 1.00 0.00 H new ATOM 0 HE3 MET A 3 3.003 -7.650 -12.849 1.00 0.00 H new ATOM 37 N GLY A 4 7.026 -2.982 -8.882 1.00 0.00 N ATOM 38 CA GLY A 4 7.473 -2.114 -7.800 1.00 0.00 C ATOM 39 C GLY A 4 6.484 -2.145 -6.638 1.00 0.00 C ATOM 40 O GLY A 4 5.323 -2.511 -6.809 1.00 0.00 O ATOM 0 H GLY A 4 6.676 -2.491 -9.705 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.457 -2.432 -7.455 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.579 -1.093 -8.167 1.00 0.00 H new ATOM 44 N ASN A 5 6.954 -1.758 -5.456 1.00 0.00 N ATOM 45 CA ASN A 5 6.100 -1.748 -4.273 1.00 0.00 C ATOM 46 C ASN A 5 5.060 -0.636 -4.373 1.00 0.00 C ATOM 47 O ASN A 5 5.354 0.463 -4.840 1.00 0.00 O ATOM 48 CB ASN A 5 6.950 -1.544 -3.019 1.00 0.00 C ATOM 49 CG ASN A 5 7.791 -2.788 -2.756 1.00 0.00 C ATOM 50 OD1 ASN A 5 7.468 -3.869 -3.246 1.00 0.00 O ATOM 51 ND2 ASN A 5 8.857 -2.700 -2.006 1.00 0.00 N ATOM 0 H ASN A 5 7.912 -1.450 -5.292 1.00 0.00 H new ATOM 0 HA ASN A 5 5.585 -2.707 -4.210 1.00 0.00 H new ATOM 0 HB2 ASN A 5 7.598 -0.676 -3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.307 -1.341 -2.162 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.424 -3.529 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 5 9.123 -1.802 -1.601 1.00 0.00 H new ATOM 58 N VAL A 6 3.843 -0.935 -3.929 1.00 0.00 N ATOM 59 CA VAL A 6 2.761 0.040 -3.968 1.00 0.00 C ATOM 60 C VAL A 6 2.930 1.068 -2.851 1.00 0.00 C ATOM 61 O VAL A 6 3.428 0.744 -1.775 1.00 0.00 O ATOM 62 CB VAL A 6 1.414 -0.668 -3.814 1.00 0.00 C ATOM 63 CG1 VAL A 6 0.283 0.358 -3.908 1.00 0.00 C ATOM 64 CG2 VAL A 6 1.255 -1.713 -4.923 1.00 0.00 C ATOM 0 H VAL A 6 3.583 -1.841 -3.540 1.00 0.00 H new ATOM 0 HA VAL A 6 2.792 0.554 -4.929 1.00 0.00 H new ATOM 0 HB VAL A 6 1.373 -1.162 -2.843 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.677 -0.147 -3.798 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.396 1.098 -3.116 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.322 0.855 -4.877 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.295 -2.217 -4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.297 -1.221 -5.895 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.060 -2.445 -4.851 1.00 0.00 H new ATOM 74 N ASN A 7 2.531 2.308 -3.110 1.00 0.00 N ATOM 75 CA ASN A 7 2.652 3.352 -2.098 1.00 0.00 C ATOM 76 C ASN A 7 1.413 4.249 -2.107 1.00 0.00 C ATOM 77 O ASN A 7 0.935 4.650 -3.167 1.00 0.00 O ATOM 78 CB ASN A 7 3.902 4.196 -2.352 1.00 0.00 C ATOM 79 CG ASN A 7 5.137 3.305 -2.386 1.00 0.00 C ATOM 80 OD1 ASN A 7 5.334 2.479 -1.495 1.00 0.00 O ATOM 81 ND2 ASN A 7 5.986 3.420 -3.370 1.00 0.00 N ATOM 0 H ASN A 7 2.128 2.612 -3.996 1.00 0.00 H new ATOM 0 HA ASN A 7 2.737 2.875 -1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.804 4.731 -3.297 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.008 4.948 -1.570 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.814 2.825 -3.401 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.822 4.105 -4.108 1.00 0.00 H new ATOM 88 N CYS A 8 0.908 4.574 -0.919 1.00 0.00 N ATOM 89 CA CYS A 8 -0.260 5.439 -0.804 1.00 0.00 C ATOM 90 C CYS A 8 0.156 6.751 -0.144 1.00 0.00 C ATOM 91 O CYS A 8 1.072 6.774 0.677 1.00 0.00 O ATOM 92 CB CYS A 8 -1.364 4.751 0.011 1.00 0.00 C ATOM 93 SG CYS A 8 -2.866 5.765 0.001 1.00 0.00 S ATOM 0 H CYS A 8 1.288 4.253 -0.028 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.658 5.643 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.577 3.767 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.027 4.595 1.036 1.00 0.00 H new ATOM 98 N GLY A 9 -0.484 7.845 -0.535 1.00 0.00 N ATOM 99 CA GLY A 9 -0.125 9.154 0.002 1.00 0.00 C ATOM 100 C GLY A 9 -0.250 9.208 1.521 1.00 0.00 C ATOM 101 O GLY A 9 0.597 9.795 2.194 1.00 0.00 O ATOM 0 H GLY A 9 -1.245 7.855 -1.214 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.899 9.394 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.767 9.915 -0.441 1.00 0.00 H new ATOM 105 N GLY A 10 -1.301 8.610 2.064 1.00 0.00 N ATOM 106 CA GLY A 10 -1.495 8.624 3.510 1.00 0.00 C ATOM 107 C GLY A 10 -0.470 7.748 4.224 1.00 0.00 C ATOM 108 O GLY A 10 0.052 8.121 5.275 1.00 0.00 O ATOM 0 H GLY A 10 -2.022 8.117 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.419 9.647 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.500 8.275 3.746 1.00 0.00 H new ATOM 112 N VAL A 11 -0.191 6.579 3.657 1.00 0.00 N ATOM 113 CA VAL A 11 0.764 5.657 4.264 1.00 0.00 C ATOM 114 C VAL A 11 1.423 4.770 3.227 1.00 0.00 C ATOM 115 O VAL A 11 0.908 4.595 2.127 1.00 0.00 O ATOM 116 CB VAL A 11 0.054 4.741 5.250 1.00 0.00 C ATOM 117 CG1 VAL A 11 0.112 5.344 6.653 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.407 4.581 4.823 1.00 0.00 C ATOM 0 H VAL A 11 -0.608 6.249 2.786 1.00 0.00 H new ATOM 0 HA VAL A 11 1.518 6.268 4.761 1.00 0.00 H new ATOM 0 HB VAL A 11 0.545 3.768 5.260 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.398 4.684 7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.152 5.461 6.956 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.377 6.318 6.651 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.922 3.926 5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.893 5.557 4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.449 4.147 3.824 1.00 0.00 H new ATOM 128 N PRO A 12 2.516 4.152 3.569 1.00 0.00 N ATOM 129 CA PRO A 12 3.183 3.215 2.653 1.00 0.00 C ATOM 130 C PRO A 12 2.531 1.842 2.778 1.00 0.00 C ATOM 131 O PRO A 12 2.464 1.267 3.863 1.00 0.00 O ATOM 132 CB PRO A 12 4.622 3.211 3.153 1.00 0.00 C ATOM 133 CG PRO A 12 4.515 3.459 4.625 1.00 0.00 C ATOM 134 CD PRO A 12 3.235 4.275 4.845 1.00 0.00 C ATOM 0 HA PRO A 12 3.118 3.486 1.599 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.110 2.258 2.947 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.213 3.985 2.663 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.473 2.518 5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.387 4.002 4.990 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.648 3.881 5.675 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.459 5.316 5.079 1.00 0.00 H new ATOM 142 N CYS A 13 2.034 1.344 1.665 1.00 0.00 N ATOM 143 CA CYS A 13 1.362 0.050 1.635 1.00 0.00 C ATOM 144 C CYS A 13 1.873 -0.775 0.460 1.00 0.00 C ATOM 145 O CYS A 13 1.617 -0.439 -0.690 1.00 0.00 O ATOM 146 CB CYS A 13 -0.148 0.268 1.500 1.00 0.00 C ATOM 147 SG CYS A 13 -0.954 0.034 3.099 1.00 0.00 S ATOM 0 H CYS A 13 2.080 1.815 0.761 1.00 0.00 H new ATOM 0 HA CYS A 13 1.571 -0.488 2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.346 1.273 1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.560 -0.429 0.771 1.00 0.00 H new ATOM 152 N LYS A 14 2.602 -1.849 0.749 1.00 0.00 N ATOM 153 CA LYS A 14 3.158 -2.680 -0.315 1.00 0.00 C ATOM 154 C LYS A 14 2.065 -3.215 -1.228 1.00 0.00 C ATOM 155 O LYS A 14 2.232 -3.233 -2.448 1.00 0.00 O ATOM 156 CB LYS A 14 3.934 -3.851 0.288 1.00 0.00 C ATOM 157 CG LYS A 14 5.218 -3.335 0.940 1.00 0.00 C ATOM 158 CD LYS A 14 5.982 -4.509 1.557 1.00 0.00 C ATOM 159 CE LYS A 14 7.274 -3.995 2.195 1.00 0.00 C ATOM 160 NZ LYS A 14 8.006 -5.129 2.823 1.00 0.00 N ATOM 0 H LYS A 14 2.819 -2.161 1.695 1.00 0.00 H new ATOM 0 HA LYS A 14 3.829 -2.058 -0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.320 -4.365 1.028 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.175 -4.578 -0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.839 -2.832 0.198 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.979 -2.599 1.707 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.365 -5.005 2.307 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.211 -5.251 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.900 -3.518 1.440 1.00 0.00 H new ATOM 0 HE3 LYS A 14 7.045 -3.237 2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.884 -4.778 3.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.409 -5.565 3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.237 -5.837 2.097 1.00 0.00 H new ATOM 174 N PHE A 15 0.946 -3.628 -0.650 1.00 0.00 N ATOM 175 CA PHE A 15 -0.157 -4.135 -1.457 1.00 0.00 C ATOM 176 C PHE A 15 -1.494 -3.817 -0.803 1.00 0.00 C ATOM 177 O PHE A 15 -1.773 -4.249 0.316 1.00 0.00 O ATOM 178 CB PHE A 15 -0.017 -5.643 -1.659 1.00 0.00 C ATOM 179 CG PHE A 15 -1.201 -6.157 -2.442 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.273 -5.949 -3.824 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.229 -6.842 -1.783 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.374 -6.423 -4.547 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.329 -7.319 -2.506 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.401 -7.109 -3.888 1.00 0.00 C ATOM 0 H PHE A 15 0.778 -3.623 0.356 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.123 -3.644 -2.429 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.908 -5.865 -2.190 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.041 -6.146 -0.694 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.479 -5.423 -4.333 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.173 -7.003 -0.716 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.431 -6.259 -5.613 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.121 -7.849 -1.998 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.249 -7.476 -4.446 1.00 0.00 H new ATOM 194 N GLY A 16 -2.318 -3.057 -1.515 1.00 0.00 N ATOM 195 CA GLY A 16 -3.628 -2.677 -1.007 1.00 0.00 C ATOM 196 C GLY A 16 -4.245 -1.595 -1.884 1.00 0.00 C ATOM 197 O GLY A 16 -3.729 -1.286 -2.959 1.00 0.00 O ATOM 0 H GLY A 16 -2.102 -2.693 -2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.282 -3.549 -0.980 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.537 -2.316 0.017 1.00 0.00 H new ATOM 201 N CYS A 17 -5.349 -1.022 -1.424 1.00 0.00 N ATOM 202 CA CYS A 17 -6.022 0.023 -2.183 1.00 0.00 C ATOM 203 C CYS A 17 -5.779 1.391 -1.558 1.00 0.00 C ATOM 204 O CYS A 17 -6.003 1.591 -0.363 1.00 0.00 O ATOM 205 CB CYS A 17 -7.528 -0.254 -2.258 1.00 0.00 C ATOM 206 SG CYS A 17 -7.872 -1.563 -3.471 1.00 0.00 S ATOM 0 H CYS A 17 -5.794 -1.260 -0.538 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.610 0.023 -3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.899 -0.552 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.058 0.657 -2.536 1.00 0.00 H new ATOM 211 N CYS A 18 -5.321 2.331 -2.380 1.00 0.00 N ATOM 212 CA CYS A 18 -5.051 3.685 -1.913 1.00 0.00 C ATOM 213 C CYS A 18 -6.149 4.629 -2.389 1.00 0.00 C ATOM 214 O CYS A 18 -6.311 4.855 -3.587 1.00 0.00 O ATOM 215 CB CYS A 18 -3.692 4.155 -2.440 1.00 0.00 C ATOM 216 SG CYS A 18 -3.399 5.874 -1.946 1.00 0.00 S ATOM 0 H CYS A 18 -5.130 2.179 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.031 3.688 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.900 3.516 -2.050 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.664 4.070 -3.526 1.00 0.00 H new ATOM 221 N ARG A 19 -6.908 5.170 -1.442 1.00 0.00 N ATOM 222 CA ARG A 19 -7.994 6.080 -1.781 1.00 0.00 C ATOM 223 C ARG A 19 -8.157 7.138 -0.695 1.00 0.00 C ATOM 224 O ARG A 19 -8.096 6.832 0.495 1.00 0.00 O ATOM 225 CB ARG A 19 -9.299 5.293 -1.943 1.00 0.00 C ATOM 226 CG ARG A 19 -10.446 6.240 -2.309 1.00 0.00 C ATOM 227 CD ARG A 19 -10.155 6.929 -3.646 1.00 0.00 C ATOM 228 NE ARG A 19 -11.294 7.738 -4.050 1.00 0.00 N ATOM 229 CZ ARG A 19 -11.245 8.537 -5.117 1.00 0.00 C ATOM 230 NH1 ARG A 19 -10.157 8.621 -5.841 1.00 0.00 N ATOM 231 NH2 ARG A 19 -12.291 9.247 -5.441 1.00 0.00 N ATOM 0 H ARG A 19 -6.793 4.996 -0.444 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.755 6.578 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.182 4.536 -2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.533 4.768 -1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.381 5.683 -2.374 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.574 6.988 -1.526 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.268 7.556 -3.555 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.941 6.182 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.154 7.693 -3.503 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.335 8.072 -5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.132 9.236 -6.655 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.140 9.189 -4.879 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.259 9.860 -6.256 1.00 0.00 H new ATOM 245 N GLU A 20 -8.360 8.384 -1.113 1.00 0.00 N ATOM 246 CA GLU A 20 -8.528 9.480 -0.165 1.00 0.00 C ATOM 247 C GLU A 20 -7.386 9.495 0.848 1.00 0.00 C ATOM 248 O GLU A 20 -7.604 9.709 2.038 1.00 0.00 O ATOM 249 CB GLU A 20 -9.864 9.341 0.569 1.00 0.00 C ATOM 250 CG GLU A 20 -11.009 9.634 -0.404 1.00 0.00 C ATOM 251 CD GLU A 20 -12.349 9.316 0.254 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.337 8.755 1.338 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.367 9.634 -0.340 1.00 0.00 O ATOM 0 H GLU A 20 -8.412 8.658 -2.094 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.517 10.418 -0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.966 8.335 0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.902 10.031 1.412 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.982 10.681 -0.705 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.889 9.039 -1.309 1.00 0.00 H new ATOM 260 N ASP A 21 -6.170 9.268 0.361 1.00 0.00 N ATOM 261 CA ASP A 21 -4.996 9.260 1.229 1.00 0.00 C ATOM 262 C ASP A 21 -5.142 8.230 2.348 1.00 0.00 C ATOM 263 O ASP A 21 -4.740 8.477 3.485 1.00 0.00 O ATOM 264 CB ASP A 21 -4.785 10.648 1.835 1.00 0.00 C ATOM 265 CG ASP A 21 -4.354 11.632 0.751 1.00 0.00 C ATOM 266 OD1 ASP A 21 -3.967 11.176 -0.314 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.420 12.824 0.999 1.00 0.00 O ATOM 0 H ASP A 21 -5.972 9.088 -0.623 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.132 8.989 0.623 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.706 10.992 2.305 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -4.027 10.601 2.617 1.00 0.00 H new ATOM 272 N ARG A 22 -5.708 7.072 2.017 1.00 0.00 N ATOM 273 CA ARG A 22 -5.885 6.008 3.002 1.00 0.00 C ATOM 274 C ARG A 22 -5.568 4.647 2.383 1.00 0.00 C ATOM 275 O ARG A 22 -5.864 4.408 1.213 1.00 0.00 O ATOM 276 CB ARG A 22 -7.324 6.005 3.522 1.00 0.00 C ATOM 277 CG ARG A 22 -7.578 7.280 4.328 1.00 0.00 C ATOM 278 CD ARG A 22 -9.016 7.277 4.850 1.00 0.00 C ATOM 279 NE ARG A 22 -9.285 8.504 5.591 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.917 8.655 6.867 1.00 0.00 C ATOM 281 NH1 ARG A 22 -8.290 7.698 7.503 1.00 0.00 N ATOM 282 NH2 ARG A 22 -9.186 9.771 7.487 1.00 0.00 N ATOM 0 H ARG A 22 -6.049 6.847 1.082 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.200 6.192 3.830 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.023 5.944 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.495 5.128 4.146 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.878 7.342 5.161 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.409 8.157 3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.713 7.186 4.017 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.175 6.412 5.494 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.768 9.270 5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.076 6.823 7.025 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.015 7.828 8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.674 10.521 6.998 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.908 9.893 8.461 1.00 0.00 H new ATOM 296 N CYS A 23 -4.981 3.756 3.179 1.00 0.00 N ATOM 297 CA CYS A 23 -4.648 2.417 2.699 1.00 0.00 C ATOM 298 C CYS A 23 -5.576 1.379 3.318 1.00 0.00 C ATOM 299 O CYS A 23 -5.697 1.288 4.540 1.00 0.00 O ATOM 300 CB CYS A 23 -3.193 2.068 3.032 1.00 0.00 C ATOM 301 SG CYS A 23 -2.905 0.319 2.671 1.00 0.00 S ATOM 0 H CYS A 23 -4.728 3.934 4.151 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.776 2.408 1.617 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.514 2.689 2.447 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.988 2.274 4.083 1.00 0.00 H new ATOM 306 N ARG A 24 -6.233 0.600 2.466 1.00 0.00 N ATOM 307 CA ARG A 24 -7.152 -0.429 2.935 1.00 0.00 C ATOM 308 C ARG A 24 -6.641 -1.813 2.565 1.00 0.00 C ATOM 309 O ARG A 24 -6.220 -2.043 1.430 1.00 0.00 O ATOM 310 CB ARG A 24 -8.532 -0.229 2.315 1.00 0.00 C ATOM 311 CG ARG A 24 -9.534 -1.150 3.003 1.00 0.00 C ATOM 312 CD ARG A 24 -10.861 -1.101 2.253 1.00 0.00 C ATOM 313 NE ARG A 24 -11.900 -1.736 3.048 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.162 -1.826 2.621 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.507 -1.359 1.449 1.00 0.00 N ATOM 316 NH2 ARG A 24 -14.058 -2.394 3.382 1.00 0.00 N ATOM 0 H ARG A 24 -6.147 0.661 1.451 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.222 -0.348 4.020 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.844 0.810 2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.498 -0.444 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.152 -2.171 3.024 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.677 -0.842 4.039 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.132 -0.066 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.765 -1.607 1.292 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.657 -2.124 3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.809 -0.920 0.849 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.474 -1.434 1.135 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.792 -2.764 4.294 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.024 -2.467 3.064 1.00 0.00 H new ATOM 330 N GLU A 25 -6.688 -2.735 3.521 1.00 0.00 N ATOM 331 CA GLU A 25 -6.232 -4.095 3.268 1.00 0.00 C ATOM 332 C GLU A 25 -7.382 -5.081 3.445 1.00 0.00 C ATOM 333 O GLU A 25 -7.432 -5.817 4.429 1.00 0.00 O ATOM 334 CB GLU A 25 -5.106 -4.448 4.241 1.00 0.00 C ATOM 335 CG GLU A 25 -3.858 -3.631 3.898 1.00 0.00 C ATOM 336 CD GLU A 25 -2.776 -3.865 4.947 1.00 0.00 C ATOM 337 OE1 GLU A 25 -3.070 -4.506 5.941 1.00 0.00 O ATOM 338 OE2 GLU A 25 -1.670 -3.393 4.743 1.00 0.00 O ATOM 0 H GLU A 25 -7.033 -2.568 4.466 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.866 -4.157 2.243 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.418 -4.242 5.265 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -4.883 -5.513 4.184 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.488 -3.914 2.913 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.108 -2.571 3.852 1.00 0.00 H new ATOM 345 N ILE A 26 -8.281 -5.101 2.463 1.00 0.00 N ATOM 346 CA ILE A 26 -9.430 -6.005 2.472 1.00 0.00 C ATOM 347 C ILE A 26 -10.302 -5.730 1.251 1.00 0.00 C ATOM 348 O ILE A 26 -10.526 -4.576 0.885 1.00 0.00 O ATOM 349 CB ILE A 26 -10.274 -5.832 3.743 1.00 0.00 C ATOM 350 CG1 ILE A 26 -11.386 -6.884 3.749 1.00 0.00 C ATOM 351 CG2 ILE A 26 -10.902 -4.439 3.767 1.00 0.00 C ATOM 352 CD1 ILE A 26 -11.972 -7.001 5.157 1.00 0.00 C ATOM 0 H ILE A 26 -8.235 -4.495 1.644 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.054 -7.028 2.448 1.00 0.00 H new ATOM 0 HB ILE A 26 -9.637 -5.953 4.619 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -12.167 -6.607 3.041 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -10.991 -7.848 3.427 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -11.499 -4.325 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -10.115 -3.685 3.754 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -11.540 -4.313 2.893 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -12.764 -7.750 5.160 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -11.188 -7.298 5.854 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -12.382 -6.038 5.462 1.00 0.00 H new ATOM 364 N ASP A 27 -10.787 -6.788 0.618 1.00 0.00 N ATOM 365 CA ASP A 27 -11.624 -6.626 -0.563 1.00 0.00 C ATOM 366 C ASP A 27 -10.917 -5.748 -1.589 1.00 0.00 C ATOM 367 O ASP A 27 -11.557 -5.028 -2.355 1.00 0.00 O ATOM 368 CB ASP A 27 -12.955 -5.979 -0.174 1.00 0.00 C ATOM 369 CG ASP A 27 -13.778 -6.940 0.676 1.00 0.00 C ATOM 370 OD1 ASP A 27 -13.477 -8.122 0.660 1.00 0.00 O ATOM 371 OD2 ASP A 27 -14.699 -6.480 1.332 1.00 0.00 O ATOM 0 H ASP A 27 -10.619 -7.755 0.896 1.00 0.00 H new ATOM 0 HA ASP A 27 -11.811 -7.608 -0.997 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.772 -5.058 0.379 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -13.512 -5.707 -1.071 1.00 0.00 H new ATOM 376 N CYS A 28 -9.590 -5.810 -1.588 1.00 0.00 N ATOM 377 CA CYS A 28 -8.788 -5.016 -2.512 1.00 0.00 C ATOM 378 C CYS A 28 -7.914 -5.914 -3.381 1.00 0.00 C ATOM 379 O CYS A 28 -7.173 -6.756 -2.871 1.00 0.00 O ATOM 380 CB CYS A 28 -7.899 -4.050 -1.725 1.00 0.00 C ATOM 381 SG CYS A 28 -6.804 -3.167 -2.864 1.00 0.00 S ATOM 0 H CYS A 28 -9.047 -6.401 -0.958 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.463 -4.455 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.515 -3.340 -1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.310 -4.599 -0.990 1.00 0.00 H new ATOM 386 N ASP A 29 -8.003 -5.725 -4.693 1.00 0.00 N ATOM 387 CA ASP A 29 -7.213 -6.518 -5.627 1.00 0.00 C ATOM 388 C ASP A 29 -6.457 -5.602 -6.584 1.00 0.00 C ATOM 389 O ASP A 29 -6.841 -4.449 -6.692 1.00 0.00 O ATOM 390 CB ASP A 29 -8.124 -7.451 -6.427 1.00 0.00 C ATOM 391 CG ASP A 29 -8.650 -8.566 -5.530 1.00 0.00 C ATOM 392 OD1 ASP A 29 -8.140 -8.708 -4.430 1.00 0.00 O ATOM 393 OD2 ASP A 29 -9.554 -9.264 -5.957 1.00 0.00 O ATOM 394 OXT ASP A 29 -5.510 -6.067 -7.195 1.00 0.00 O ATOM 0 H ASP A 29 -8.611 -5.033 -5.132 1.00 0.00 H new ATOM 0 HA ASP A 29 -6.498 -7.114 -5.059 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -8.957 -6.887 -6.846 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -7.574 -7.878 -7.266 1.00 0.00 H new TER 399 ASP A 29