USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 194 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 ASP N :NH3+ -138:sc= -1.64! (180deg=-4.24!) USER MOD Single : A 4 TYR OH : rot -49:sc= -0.352 USER MOD Single : A 9 GLN : amide:sc= -2.24 X(o=-2.2,f=-2.2!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= -0.273 X(o=-0.27,f=-0.0012) USER MOD Single : A 15 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00494) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HE2:sc= -0.932 K(o=-0.93,f=-6.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.668 8.450 -7.499 1.00 1.00 N ATOM 2 CA ASP A 1 -1.899 9.318 -6.564 1.00 1.00 C ATOM 3 C ASP A 1 -1.558 8.581 -5.268 1.00 1.00 C ATOM 4 O ASP A 1 -0.401 8.556 -4.847 1.00 1.00 O ATOM 5 CB ASP A 1 -2.723 10.574 -6.259 1.00 1.00 C ATOM 6 CG ASP A 1 -2.224 11.790 -7.015 1.00 1.00 C ATOM 7 OD1 ASP A 1 -0.993 11.919 -7.186 1.00 1.00 O ATOM 8 OD2 ASP A 1 -3.064 12.612 -7.437 1.00 1.00 O ATOM 0 H1 ASP A 1 -2.312 8.582 -8.467 1.00 1.00 H new ATOM 0 H2 ASP A 1 -2.554 7.454 -7.221 1.00 1.00 H new ATOM 0 H3 ASP A 1 -3.675 8.707 -7.462 1.00 1.00 H new ATOM 0 HA ASP A 1 -0.958 9.596 -7.038 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -3.766 10.392 -6.517 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -2.690 10.776 -5.188 1.00 1.00 H new ATOM 15 N PRO A 2 -2.561 7.967 -4.615 1.00 1.00 N ATOM 16 CA PRO A 2 -2.368 7.234 -3.376 1.00 1.00 C ATOM 17 C PRO A 2 -2.087 5.758 -3.616 1.00 1.00 C ATOM 18 O PRO A 2 -2.998 4.971 -3.870 1.00 1.00 O ATOM 19 CB PRO A 2 -3.707 7.413 -2.679 1.00 1.00 C ATOM 20 CG PRO A 2 -4.709 7.483 -3.788 1.00 1.00 C ATOM 21 CD PRO A 2 -3.970 7.934 -5.032 1.00 1.00 C ATOM 0 HA PRO A 2 -1.511 7.593 -2.805 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -3.918 6.581 -2.007 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -3.721 8.321 -2.076 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -5.174 6.510 -3.948 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -5.508 8.182 -3.541 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -4.125 7.243 -5.861 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -4.311 8.914 -5.366 1.00 1.00 H new ATOM 29 N CYS A 3 -0.818 5.395 -3.533 1.00 1.00 N ATOM 30 CA CYS A 3 -0.394 4.016 -3.740 1.00 1.00 C ATOM 31 C CYS A 3 -1.153 3.064 -2.821 1.00 1.00 C ATOM 32 O CYS A 3 -1.743 2.080 -3.276 1.00 1.00 O ATOM 33 CB CYS A 3 1.101 3.889 -3.502 1.00 1.00 C ATOM 34 SG CYS A 3 1.840 2.346 -4.137 1.00 1.00 S ATOM 0 H CYS A 3 -0.057 6.040 -3.322 1.00 1.00 H new ATOM 0 HA CYS A 3 -0.618 3.743 -4.771 1.00 1.00 H new ATOM 0 HB2 CYS A 3 1.604 4.736 -3.968 1.00 1.00 H new ATOM 0 HB3 CYS A 3 1.292 3.955 -2.431 1.00 1.00 H new ATOM 39 N TYR A 4 -1.138 3.360 -1.524 1.00 1.00 N ATOM 40 CA TYR A 4 -1.825 2.527 -0.548 1.00 1.00 C ATOM 41 C TYR A 4 -3.267 2.269 -0.965 1.00 1.00 C ATOM 42 O TYR A 4 -3.657 1.129 -1.182 1.00 1.00 O ATOM 43 CB TYR A 4 -1.781 3.160 0.830 1.00 1.00 C ATOM 44 CG TYR A 4 -2.036 2.172 1.947 1.00 1.00 C ATOM 45 CD1 TYR A 4 -1.197 1.081 2.135 1.00 1.00 C ATOM 46 CD2 TYR A 4 -3.116 2.325 2.808 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.425 0.170 3.149 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.351 1.417 3.825 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.503 0.342 3.991 1.00 1.00 C ATOM 50 OH TYR A 4 -2.734 -0.563 5.001 1.00 1.00 O ATOM 0 H TYR A 4 -0.658 4.168 -1.128 1.00 1.00 H new ATOM 0 HA TYR A 4 -1.305 1.570 -0.506 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -0.806 3.624 0.979 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -2.524 3.956 0.881 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -0.352 0.942 1.477 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -3.782 3.166 2.681 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.762 -0.672 3.281 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -4.195 1.549 4.486 1.00 1.00 H new ATOM 0 HH TYR A 4 -2.703 -1.473 4.638 1.00 1.00 H new ATOM 60 N GLU A 5 -4.057 3.332 -1.088 1.00 1.00 N ATOM 61 CA GLU A 5 -5.455 3.197 -1.492 1.00 1.00 C ATOM 62 C GLU A 5 -5.576 2.307 -2.728 1.00 1.00 C ATOM 63 O GLU A 5 -6.368 1.366 -2.747 1.00 1.00 O ATOM 64 CB GLU A 5 -6.067 4.572 -1.770 1.00 1.00 C ATOM 65 CG GLU A 5 -7.437 4.766 -1.141 1.00 1.00 C ATOM 66 CD GLU A 5 -7.752 6.223 -0.868 1.00 1.00 C ATOM 67 OE1 GLU A 5 -6.894 6.916 -0.281 1.00 1.00 O ATOM 68 OE2 GLU A 5 -8.857 6.672 -1.240 1.00 1.00 O ATOM 0 H GLU A 5 -3.756 4.291 -0.915 1.00 1.00 H new ATOM 0 HA GLU A 5 -6.002 2.729 -0.674 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -5.393 5.343 -1.397 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -6.148 4.713 -2.848 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.198 4.351 -1.802 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -7.486 4.206 -0.207 1.00 1.00 H new ATOM 75 N VAL A 6 -4.771 2.592 -3.752 1.00 1.00 N ATOM 76 CA VAL A 6 -4.786 1.792 -4.970 1.00 1.00 C ATOM 77 C VAL A 6 -4.623 0.319 -4.615 1.00 1.00 C ATOM 78 O VAL A 6 -5.252 -0.556 -5.209 1.00 1.00 O ATOM 79 CB VAL A 6 -3.671 2.231 -5.939 1.00 1.00 C ATOM 80 CG1 VAL A 6 -3.496 1.223 -7.067 1.00 1.00 C ATOM 81 CG2 VAL A 6 -3.973 3.615 -6.494 1.00 1.00 C ATOM 0 H VAL A 6 -4.106 3.366 -3.760 1.00 1.00 H new ATOM 0 HA VAL A 6 -5.742 1.943 -5.470 1.00 1.00 H new ATOM 0 HB VAL A 6 -2.733 2.274 -5.385 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -2.703 1.559 -7.735 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -3.232 0.252 -6.649 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -4.428 1.136 -7.625 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -3.178 3.914 -7.177 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -4.922 3.593 -7.029 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -4.035 4.330 -5.674 1.00 1.00 H new ATOM 91 N CYS A 7 -3.796 0.066 -3.610 1.00 1.00 N ATOM 92 CA CYS A 7 -3.567 -1.286 -3.121 1.00 1.00 C ATOM 93 C CYS A 7 -4.831 -1.781 -2.441 1.00 1.00 C ATOM 94 O CYS A 7 -5.410 -2.799 -2.809 1.00 1.00 O ATOM 95 CB CYS A 7 -2.414 -1.272 -2.122 1.00 1.00 C ATOM 96 SG CYS A 7 -1.845 -2.912 -1.578 1.00 1.00 S ATOM 0 H CYS A 7 -3.269 0.785 -3.115 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.314 -1.947 -3.950 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -1.573 -0.742 -2.569 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.720 -0.701 -1.245 1.00 1.00 H new ATOM 101 N LEU A 8 -5.260 -1.017 -1.452 1.00 1.00 N ATOM 102 CA LEU A 8 -6.461 -1.314 -0.702 1.00 1.00 C ATOM 103 C LEU A 8 -7.633 -1.597 -1.633 1.00 1.00 C ATOM 104 O LEU A 8 -8.577 -2.292 -1.260 1.00 1.00 O ATOM 105 CB LEU A 8 -6.776 -0.127 0.202 1.00 1.00 C ATOM 106 CG LEU A 8 -5.666 0.246 1.182 1.00 1.00 C ATOM 107 CD1 LEU A 8 -6.097 1.410 2.061 1.00 1.00 C ATOM 108 CD2 LEU A 8 -5.281 -0.955 2.032 1.00 1.00 C ATOM 0 H LEU A 8 -4.781 -0.170 -1.147 1.00 1.00 H new ATOM 0 HA LEU A 8 -6.298 -2.208 -0.100 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.996 0.739 -0.423 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.681 -0.350 0.768 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.791 0.556 0.610 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.293 1.661 2.753 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.321 2.274 1.436 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.987 1.130 2.625 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.489 -0.671 2.725 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -6.150 -1.296 2.595 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.928 -1.759 1.387 1.00 1.00 H new ATOM 120 N GLN A 9 -7.564 -1.057 -2.847 1.00 1.00 N ATOM 121 CA GLN A 9 -8.614 -1.259 -3.834 1.00 1.00 C ATOM 122 C GLN A 9 -8.649 -2.715 -4.303 1.00 1.00 C ATOM 123 O GLN A 9 -8.482 -3.000 -5.489 1.00 1.00 O ATOM 124 CB GLN A 9 -8.403 -0.328 -5.029 1.00 1.00 C ATOM 125 CG GLN A 9 -9.098 1.024 -4.908 1.00 1.00 C ATOM 126 CD GLN A 9 -9.495 1.385 -3.487 1.00 1.00 C ATOM 127 OE1 GLN A 9 -8.728 2.007 -2.753 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.702 0.998 -3.097 1.00 1.00 N ATOM 0 H GLN A 9 -6.790 -0.476 -3.168 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.570 -1.026 -3.366 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -7.334 -0.162 -5.160 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -8.761 -0.827 -5.930 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -8.437 1.798 -5.298 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.990 1.021 -5.535 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -11.305 0.484 -3.739 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.027 1.214 -2.155 1.00 1.00 H new ATOM 137 N GLN A 10 -8.871 -3.628 -3.360 1.00 1.00 N ATOM 138 CA GLN A 10 -8.939 -5.051 -3.651 1.00 1.00 C ATOM 139 C GLN A 10 -7.586 -5.599 -4.090 1.00 1.00 C ATOM 140 O GLN A 10 -7.504 -6.395 -5.026 1.00 1.00 O ATOM 141 CB GLN A 10 -9.998 -5.318 -4.718 1.00 1.00 C ATOM 142 CG GLN A 10 -11.373 -5.604 -4.139 1.00 1.00 C ATOM 143 CD GLN A 10 -11.961 -6.909 -4.641 1.00 1.00 C ATOM 144 OE1 GLN A 10 -11.949 -7.919 -3.938 1.00 1.00 O ATOM 145 NE2 GLN A 10 -12.480 -6.893 -5.863 1.00 1.00 N ATOM 0 H GLN A 10 -9.008 -3.399 -2.376 1.00 1.00 H new ATOM 0 HA GLN A 10 -9.220 -5.569 -2.734 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -10.062 -4.455 -5.381 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -9.684 -6.165 -5.328 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -11.305 -5.636 -3.052 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -12.047 -4.786 -4.393 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -12.468 -6.033 -6.411 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -12.890 -7.741 -6.254 1.00 1.00 H new ATOM 154 N HIS A 11 -6.525 -5.184 -3.402 1.00 1.00 N ATOM 155 CA HIS A 11 -5.182 -5.663 -3.731 1.00 1.00 C ATOM 156 C HIS A 11 -4.476 -6.211 -2.495 1.00 1.00 C ATOM 157 O HIS A 11 -4.223 -7.412 -2.398 1.00 1.00 O ATOM 158 CB HIS A 11 -4.344 -4.551 -4.366 1.00 1.00 C ATOM 159 CG HIS A 11 -3.382 -5.045 -5.401 1.00 1.00 C ATOM 160 ND1 HIS A 11 -3.509 -4.761 -6.745 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.269 -5.808 -5.284 1.00 1.00 C ATOM 162 CE1 HIS A 11 -2.517 -5.328 -7.409 1.00 1.00 C ATOM 163 NE2 HIS A 11 -1.751 -5.968 -6.546 1.00 1.00 N ATOM 0 H HIS A 11 -6.565 -4.526 -2.623 1.00 1.00 H new ATOM 0 HA HIS A 11 -5.290 -6.472 -4.453 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -5.011 -3.819 -4.821 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -3.789 -4.033 -3.584 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -1.864 -6.215 -4.369 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.360 -5.276 -8.476 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.910 -6.496 -6.779 1.00 1.00 H new ATOM 172 N GLY A 12 -4.157 -5.329 -1.553 1.00 1.00 N ATOM 173 CA GLY A 12 -3.481 -5.756 -0.341 1.00 1.00 C ATOM 174 C GLY A 12 -3.711 -4.810 0.821 1.00 1.00 C ATOM 175 O GLY A 12 -4.247 -3.716 0.644 1.00 1.00 O ATOM 0 H GLY A 12 -4.354 -4.330 -1.606 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -3.829 -6.752 -0.068 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.411 -5.834 -0.535 1.00 1.00 H new ATOM 179 N ASN A 13 -3.311 -5.236 2.017 1.00 1.00 N ATOM 180 CA ASN A 13 -3.480 -4.432 3.211 1.00 1.00 C ATOM 181 C ASN A 13 -2.195 -3.679 3.564 1.00 1.00 C ATOM 182 O ASN A 13 -2.032 -2.515 3.198 1.00 1.00 O ATOM 183 CB ASN A 13 -3.904 -5.329 4.370 1.00 1.00 C ATOM 184 CG ASN A 13 -5.165 -6.113 4.065 1.00 1.00 C ATOM 185 OD1 ASN A 13 -6.258 -5.750 4.499 1.00 1.00 O ATOM 186 ND2 ASN A 13 -5.018 -7.199 3.313 1.00 1.00 N ATOM 0 H ASN A 13 -2.866 -6.139 2.179 1.00 1.00 H new ATOM 0 HA ASN A 13 -4.254 -3.689 3.021 1.00 1.00 H new ATOM 0 HB2 ASN A 13 -3.096 -6.023 4.603 1.00 1.00 H new ATOM 0 HB3 ASN A 13 -4.066 -4.718 5.258 1.00 1.00 H new ATOM 0 HD21 ASN A 13 -5.830 -7.768 3.075 1.00 1.00 H new ATOM 0 HD22 ASN A 13 -4.093 -7.463 2.974 1.00 1.00 H new ATOM 193 N VAL A 14 -1.292 -4.338 4.292 1.00 1.00 N ATOM 194 CA VAL A 14 -0.043 -3.718 4.704 1.00 1.00 C ATOM 195 C VAL A 14 1.161 -4.602 4.379 1.00 1.00 C ATOM 196 O VAL A 14 2.135 -4.142 3.790 1.00 1.00 O ATOM 197 CB VAL A 14 -0.073 -3.428 6.216 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.308 -3.051 6.738 1.00 1.00 C ATOM 199 CG2 VAL A 14 -1.081 -2.332 6.525 1.00 1.00 C ATOM 0 H VAL A 14 -1.407 -5.302 4.606 1.00 1.00 H new ATOM 0 HA VAL A 14 0.061 -2.786 4.149 1.00 1.00 H new ATOM 0 HB VAL A 14 -0.381 -4.341 6.726 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.251 -2.853 7.808 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.002 -3.872 6.558 1.00 1.00 H new ATOM 0 HG13 VAL A 14 1.661 -2.158 6.222 1.00 1.00 H new ATOM 0 HG21 VAL A 14 -1.091 -2.138 7.598 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.803 -1.421 5.994 1.00 1.00 H new ATOM 0 HG23 VAL A 14 -2.073 -2.650 6.205 1.00 1.00 H new ATOM 209 N LYS A 15 1.089 -5.864 4.784 1.00 1.00 N ATOM 210 CA LYS A 15 2.175 -6.818 4.556 1.00 1.00 C ATOM 211 C LYS A 15 2.703 -6.749 3.115 1.00 1.00 C ATOM 212 O LYS A 15 3.487 -5.859 2.780 1.00 1.00 O ATOM 213 CB LYS A 15 1.704 -8.231 4.904 1.00 1.00 C ATOM 214 CG LYS A 15 1.148 -8.352 6.314 1.00 1.00 C ATOM 215 CD LYS A 15 -0.119 -9.193 6.347 1.00 1.00 C ATOM 216 CE LYS A 15 -1.360 -8.326 6.477 1.00 1.00 C ATOM 217 NZ LYS A 15 -1.515 -7.779 7.854 1.00 1.00 N ATOM 0 H LYS A 15 0.286 -6.255 5.276 1.00 1.00 H new ATOM 0 HA LYS A 15 3.006 -6.551 5.209 1.00 1.00 H new ATOM 0 HB2 LYS A 15 0.937 -8.536 4.192 1.00 1.00 H new ATOM 0 HB3 LYS A 15 2.539 -8.923 4.790 1.00 1.00 H new ATOM 0 HG2 LYS A 15 1.899 -8.800 6.965 1.00 1.00 H new ATOM 0 HG3 LYS A 15 0.936 -7.358 6.708 1.00 1.00 H new ATOM 0 HD2 LYS A 15 -0.185 -9.790 5.437 1.00 1.00 H new ATOM 0 HD3 LYS A 15 -0.072 -9.891 7.183 1.00 1.00 H new ATOM 0 HE2 LYS A 15 -1.304 -7.503 5.764 1.00 1.00 H new ATOM 0 HE3 LYS A 15 -2.241 -8.913 6.218 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 -2.400 -7.235 7.914 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 -1.543 -8.562 8.538 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 -0.711 -7.157 8.073 1.00 1.00 H new ATOM 231 N GLU A 16 2.277 -7.680 2.260 1.00 1.00 N ATOM 232 CA GLU A 16 2.720 -7.688 0.871 1.00 1.00 C ATOM 233 C GLU A 16 2.316 -6.391 0.181 1.00 1.00 C ATOM 234 O GLU A 16 2.976 -5.934 -0.752 1.00 1.00 O ATOM 235 CB GLU A 16 2.125 -8.886 0.129 1.00 1.00 C ATOM 236 CG GLU A 16 2.719 -9.103 -1.253 1.00 1.00 C ATOM 237 CD GLU A 16 1.805 -9.903 -2.161 1.00 1.00 C ATOM 238 OE1 GLU A 16 1.250 -10.921 -1.696 1.00 1.00 O ATOM 239 OE2 GLU A 16 1.643 -9.512 -3.336 1.00 1.00 O ATOM 0 H GLU A 16 1.631 -8.431 2.505 1.00 1.00 H new ATOM 0 HA GLU A 16 3.807 -7.771 0.854 1.00 1.00 H new ATOM 0 HB2 GLU A 16 2.278 -9.785 0.726 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.048 -8.746 0.034 1.00 1.00 H new ATOM 0 HG2 GLU A 16 2.925 -8.136 -1.712 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.674 -9.620 -1.157 1.00 1.00 H new ATOM 246 N CYS A 17 1.227 -5.803 0.660 1.00 1.00 N ATOM 247 CA CYS A 17 0.719 -4.556 0.113 1.00 1.00 C ATOM 248 C CYS A 17 1.775 -3.457 0.192 1.00 1.00 C ATOM 249 O CYS A 17 1.930 -2.663 -0.735 1.00 1.00 O ATOM 250 CB CYS A 17 -0.536 -4.137 0.876 1.00 1.00 C ATOM 251 SG CYS A 17 -1.254 -2.558 0.331 1.00 1.00 S ATOM 0 H CYS A 17 0.676 -6.176 1.433 1.00 1.00 H new ATOM 0 HA CYS A 17 0.470 -4.710 -0.937 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -1.288 -4.919 0.772 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.295 -4.066 1.937 1.00 1.00 H new ATOM 256 N GLU A 18 2.503 -3.422 1.305 1.00 1.00 N ATOM 257 CA GLU A 18 3.548 -2.423 1.499 1.00 1.00 C ATOM 258 C GLU A 18 4.726 -2.697 0.575 1.00 1.00 C ATOM 259 O GLU A 18 5.249 -1.788 -0.068 1.00 1.00 O ATOM 260 CB GLU A 18 4.017 -2.409 2.955 1.00 1.00 C ATOM 261 CG GLU A 18 5.115 -1.394 3.233 1.00 1.00 C ATOM 262 CD GLU A 18 5.690 -1.525 4.630 1.00 1.00 C ATOM 263 OE1 GLU A 18 5.065 -1.008 5.580 1.00 1.00 O ATOM 264 OE2 GLU A 18 6.765 -2.143 4.773 1.00 1.00 O ATOM 0 H GLU A 18 2.389 -4.072 2.083 1.00 1.00 H new ATOM 0 HA GLU A 18 3.132 -1.445 1.257 1.00 1.00 H new ATOM 0 HB2 GLU A 18 3.165 -2.195 3.600 1.00 1.00 H new ATOM 0 HB3 GLU A 18 4.377 -3.403 3.221 1.00 1.00 H new ATOM 0 HG2 GLU A 18 5.914 -1.519 2.502 1.00 1.00 H new ATOM 0 HG3 GLU A 18 4.717 -0.388 3.101 1.00 1.00 H new ATOM 271 N GLU A 19 5.137 -3.959 0.511 1.00 1.00 N ATOM 272 CA GLU A 19 6.253 -4.353 -0.341 1.00 1.00 C ATOM 273 C GLU A 19 5.907 -4.160 -1.814 1.00 1.00 C ATOM 274 O GLU A 19 6.794 -4.002 -2.653 1.00 1.00 O ATOM 275 CB GLU A 19 6.635 -5.811 -0.079 1.00 1.00 C ATOM 276 CG GLU A 19 7.990 -6.197 -0.650 1.00 1.00 C ATOM 277 CD GLU A 19 8.003 -7.602 -1.219 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.841 -8.562 -0.436 1.00 1.00 O ATOM 279 OE2 GLU A 19 8.177 -7.744 -2.448 1.00 1.00 O ATOM 0 H GLU A 19 4.716 -4.724 1.037 1.00 1.00 H new ATOM 0 HA GLU A 19 7.104 -3.716 -0.100 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.639 -5.989 0.996 1.00 1.00 H new ATOM 0 HB3 GLU A 19 5.871 -6.461 -0.507 1.00 1.00 H new ATOM 0 HG2 GLU A 19 8.266 -5.490 -1.432 1.00 1.00 H new ATOM 0 HG3 GLU A 19 8.746 -6.118 0.132 1.00 1.00 H new ATOM 286 N ALA A 20 4.614 -4.172 -2.123 1.00 1.00 N ATOM 287 CA ALA A 20 4.157 -3.993 -3.495 1.00 1.00 C ATOM 288 C ALA A 20 3.996 -2.513 -3.835 1.00 1.00 C ATOM 289 O ALA A 20 3.956 -2.138 -5.007 1.00 1.00 O ATOM 290 CB ALA A 20 2.845 -4.732 -3.713 1.00 1.00 C ATOM 0 H ALA A 20 3.866 -4.304 -1.442 1.00 1.00 H new ATOM 0 HA ALA A 20 4.913 -4.410 -4.160 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.514 -4.590 -4.742 1.00 1.00 H new ATOM 0 HB2 ALA A 20 2.990 -5.795 -3.522 1.00 1.00 H new ATOM 0 HB3 ALA A 20 2.089 -4.341 -3.032 1.00 1.00 H new ATOM 296 N CYS A 21 3.902 -1.675 -2.805 1.00 1.00 N ATOM 297 CA CYS A 21 3.744 -0.238 -2.999 1.00 1.00 C ATOM 298 C CYS A 21 5.066 0.496 -2.784 1.00 1.00 C ATOM 299 O CYS A 21 5.354 1.480 -3.465 1.00 1.00 O ATOM 300 CB CYS A 21 2.681 0.312 -2.042 1.00 1.00 C ATOM 301 SG CYS A 21 1.169 0.913 -2.864 1.00 1.00 S ATOM 0 H CYS A 21 3.933 -1.967 -1.828 1.00 1.00 H new ATOM 0 HA CYS A 21 3.423 -0.071 -4.027 1.00 1.00 H new ATOM 0 HB2 CYS A 21 2.409 -0.469 -1.333 1.00 1.00 H new ATOM 0 HB3 CYS A 21 3.116 1.128 -1.465 1.00 1.00 H new ATOM 306 N LYS A 22 5.866 0.008 -1.833 1.00 1.00 N ATOM 307 CA LYS A 22 7.161 0.609 -1.517 1.00 1.00 C ATOM 308 C LYS A 22 7.112 2.131 -1.591 1.00 1.00 C ATOM 309 O LYS A 22 7.989 2.769 -2.174 1.00 1.00 O ATOM 310 CB LYS A 22 8.232 0.060 -2.452 1.00 1.00 C ATOM 311 CG LYS A 22 8.527 -1.408 -2.207 1.00 1.00 C ATOM 312 CD LYS A 22 8.863 -1.668 -0.747 1.00 1.00 C ATOM 313 CE LYS A 22 9.654 -2.955 -0.574 1.00 1.00 C ATOM 314 NZ LYS A 22 10.267 -3.054 0.779 1.00 1.00 N ATOM 0 H LYS A 22 5.636 -0.808 -1.266 1.00 1.00 H new ATOM 0 HA LYS A 22 7.412 0.344 -0.490 1.00 1.00 H new ATOM 0 HB2 LYS A 22 7.910 0.194 -3.485 1.00 1.00 H new ATOM 0 HB3 LYS A 22 9.149 0.636 -2.326 1.00 1.00 H new ATOM 0 HG2 LYS A 22 7.664 -2.008 -2.496 1.00 1.00 H new ATOM 0 HG3 LYS A 22 9.360 -1.724 -2.836 1.00 1.00 H new ATOM 0 HD2 LYS A 22 9.438 -0.831 -0.351 1.00 1.00 H new ATOM 0 HD3 LYS A 22 7.942 -1.725 -0.166 1.00 1.00 H new ATOM 0 HE2 LYS A 22 8.997 -3.809 -0.738 1.00 1.00 H new ATOM 0 HE3 LYS A 22 10.436 -3.004 -1.331 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 10.797 -3.945 0.856 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 10.914 -2.253 0.927 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 9.519 -3.033 1.501 1.00 1.00 H new ATOM 328 N HIS A 23 6.075 2.700 -0.991 1.00 1.00 N ATOM 329 CA HIS A 23 5.891 4.144 -0.974 1.00 1.00 C ATOM 330 C HIS A 23 6.697 4.781 0.159 1.00 1.00 C ATOM 331 O HIS A 23 6.479 4.472 1.330 1.00 1.00 O ATOM 332 CB HIS A 23 4.407 4.482 -0.809 1.00 1.00 C ATOM 333 CG HIS A 23 3.688 3.594 0.161 1.00 1.00 C ATOM 334 ND1 HIS A 23 4.204 3.249 1.393 1.00 1.00 N ATOM 335 CD2 HIS A 23 2.484 2.981 0.075 1.00 1.00 C ATOM 336 CE1 HIS A 23 3.349 2.461 2.021 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.297 2.283 1.244 1.00 1.00 N ATOM 0 H HIS A 23 5.344 2.179 -0.507 1.00 1.00 H new ATOM 0 HA HIS A 23 6.249 4.546 -1.922 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.314 5.516 -0.478 1.00 1.00 H new ATOM 0 HB3 HIS A 23 3.918 4.414 -1.781 1.00 1.00 H new ATOM 0 HD1 HIS A 23 5.105 3.554 1.762 1.00 1.00 H new ATOM 0 HD2 HIS A 23 1.798 3.031 -0.758 1.00 1.00 H new ATOM 0 HE1 HIS A 23 3.488 2.035 3.004 1.00 1.00 H new ATOM 346 N PRO A 24 7.643 5.680 -0.169 1.00 1.00 N ATOM 347 CA PRO A 24 8.471 6.348 0.837 1.00 1.00 C ATOM 348 C PRO A 24 7.725 7.465 1.555 1.00 1.00 C ATOM 349 O PRO A 24 8.147 8.621 1.542 1.00 1.00 O ATOM 350 CB PRO A 24 9.627 6.913 0.014 1.00 1.00 C ATOM 351 CG PRO A 24 9.038 7.171 -1.330 1.00 1.00 C ATOM 352 CD PRO A 24 7.982 6.115 -1.540 1.00 1.00 C ATOM 0 HA PRO A 24 8.784 5.668 1.629 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.020 7.828 0.457 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.455 6.206 -0.045 1.00 1.00 H new ATOM 0 HG2 PRO A 24 8.604 8.170 -1.379 1.00 1.00 H new ATOM 0 HG3 PRO A 24 9.802 7.117 -2.106 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.112 6.517 -2.059 1.00 1.00 H new ATOM 0 HD3 PRO A 24 8.358 5.287 -2.141 1.00 1.00 H new ATOM 360 N VAL A 25 6.619 7.103 2.188 1.00 1.00 N ATOM 361 CA VAL A 25 5.810 8.055 2.924 1.00 1.00 C ATOM 362 C VAL A 25 6.196 8.043 4.402 1.00 1.00 C ATOM 363 O VAL A 25 7.242 7.509 4.769 1.00 1.00 O ATOM 364 CB VAL A 25 4.300 7.754 2.750 1.00 1.00 C ATOM 365 CG1 VAL A 25 3.801 6.767 3.800 1.00 1.00 C ATOM 366 CG2 VAL A 25 3.489 9.041 2.783 1.00 1.00 C ATOM 0 H VAL A 25 6.262 6.148 2.205 1.00 1.00 H new ATOM 0 HA VAL A 25 6.000 9.050 2.521 1.00 1.00 H new ATOM 0 HB VAL A 25 4.164 7.288 1.774 1.00 1.00 H new ATOM 0 HG11 VAL A 25 2.738 6.580 3.647 1.00 1.00 H new ATOM 0 HG12 VAL A 25 4.351 5.830 3.710 1.00 1.00 H new ATOM 0 HG13 VAL A 25 3.956 7.185 4.795 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.431 8.808 2.659 1.00 1.00 H new ATOM 0 HG22 VAL A 25 3.641 9.542 3.739 1.00 1.00 H new ATOM 0 HG23 VAL A 25 3.813 9.696 1.974 1.00 1.00 H new ATOM 376 N GLU A 26 5.355 8.623 5.249 1.00 1.00 N ATOM 377 CA GLU A 26 5.627 8.660 6.680 1.00 1.00 C ATOM 378 C GLU A 26 5.442 7.275 7.299 1.00 1.00 C ATOM 379 O GLU A 26 4.607 7.085 8.184 1.00 1.00 O ATOM 380 CB GLU A 26 4.710 9.676 7.366 1.00 1.00 C ATOM 381 CG GLU A 26 5.381 11.013 7.638 1.00 1.00 C ATOM 382 CD GLU A 26 6.255 10.985 8.877 1.00 1.00 C ATOM 383 OE1 GLU A 26 5.720 10.721 9.975 1.00 1.00 O ATOM 384 OE2 GLU A 26 7.474 11.226 8.749 1.00 1.00 O ATOM 0 H GLU A 26 4.482 9.072 4.971 1.00 1.00 H new ATOM 0 HA GLU A 26 6.663 8.966 6.827 1.00 1.00 H new ATOM 0 HB2 GLU A 26 3.832 9.840 6.742 1.00 1.00 H new ATOM 0 HB3 GLU A 26 4.358 9.257 8.309 1.00 1.00 H new ATOM 0 HG2 GLU A 26 5.987 11.293 6.776 1.00 1.00 H new ATOM 0 HG3 GLU A 26 4.617 11.782 7.754 1.00 1.00 H new ATOM 391 N TYR A 27 6.226 6.307 6.828 1.00 1.00 N ATOM 392 CA TYR A 27 6.144 4.943 7.337 1.00 1.00 C ATOM 393 C TYR A 27 7.530 4.404 7.675 1.00 1.00 C ATOM 394 O TYR A 27 8.491 4.753 6.957 1.00 1.00 O ATOM 395 CB TYR A 27 5.466 4.033 6.310 1.00 1.00 C ATOM 396 CG TYR A 27 3.988 3.831 6.560 1.00 1.00 C ATOM 397 CD1 TYR A 27 3.520 3.473 7.819 1.00 1.00 C ATOM 398 CD2 TYR A 27 3.062 3.997 5.538 1.00 1.00 C ATOM 399 CE1 TYR A 27 2.170 3.287 8.051 1.00 1.00 C ATOM 400 CE2 TYR A 27 1.711 3.813 5.763 1.00 1.00 C ATOM 401 CZ TYR A 27 1.271 3.458 7.020 1.00 1.00 C ATOM 402 OH TYR A 27 -0.074 3.274 7.247 1.00 1.00 O ATOM 403 OXT TYR A 27 7.643 3.637 8.654 1.00 1.00 O ATOM 0 H TYR A 27 6.923 6.443 6.096 1.00 1.00 H new ATOM 0 HA TYR A 27 5.548 4.957 8.249 1.00 1.00 H new ATOM 0 HB2 TYR A 27 5.603 4.457 5.315 1.00 1.00 H new ATOM 0 HB3 TYR A 27 5.962 3.063 6.314 1.00 1.00 H new ATOM 0 HD1 TYR A 27 4.222 3.338 8.629 1.00 1.00 H new ATOM 0 HD2 TYR A 27 3.403 4.274 4.552 1.00 1.00 H new ATOM 0 HE1 TYR A 27 1.821 3.009 9.035 1.00 1.00 H new ATOM 0 HE2 TYR A 27 1.004 3.947 4.958 1.00 1.00 H new ATOM 0 HH TYR A 27 -0.571 3.434 6.418 1.00 1.00 H new TER 413 TYR A 27