USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 362 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 Set 1.1: A 2 HIS : no HD1:sc= -0.953 K(o=-0.95,f=-2.5) USER MOD Set 1.2: A 4 MET CE :methyl 178:sc= 0 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ -125:sc= -0.0354 (180deg=-0.387) USER MOD Single : A 3 LYS NZ :NH3+ 165:sc= 1.1 (180deg=0.929) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0.468 X(o=0.47,f=-0.021) USER MOD Single : A 8 GLN : amide:sc= 2.1 K(o=2.1,f=-4.8!) USER MOD Single : A 14 ASN : amide:sc= 0.79 K(o=0.79,f=-2.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= 1.25 (180deg=0.543) USER MOD Single : A 24 HIS : no HD1:sc= -1.15 X(o=-1.2,f=-0.74) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -165:sc= 1.18 (180deg=0.91) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 160:sc= 1.18 (180deg=0.871) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot -16:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 16.659 20.634 26.654 1.00 0.00 N ATOM 2 CA VAL A 1 17.748 19.655 26.902 1.00 0.00 C ATOM 3 C VAL A 1 18.634 20.113 28.063 1.00 0.00 C ATOM 4 O VAL A 1 18.487 21.249 28.513 1.00 0.00 O ATOM 5 CB VAL A 1 18.576 19.363 25.637 1.00 0.00 C ATOM 6 CG1 VAL A 1 17.682 18.826 24.515 1.00 0.00 C ATOM 7 CG2 VAL A 1 19.357 20.575 25.111 1.00 0.00 C ATOM 0 H1 VAL A 1 15.740 20.148 26.692 1.00 0.00 H new ATOM 0 H2 VAL A 1 16.688 21.377 27.381 1.00 0.00 H new ATOM 0 H3 VAL A 1 16.785 21.063 25.715 1.00 0.00 H new ATOM 0 HA VAL A 1 17.278 18.713 27.184 1.00 0.00 H new ATOM 0 HB VAL A 1 19.307 18.613 25.940 1.00 0.00 H new ATOM 0 HG11 VAL A 1 18.288 18.627 23.631 1.00 0.00 H new ATOM 0 HG12 VAL A 1 17.202 17.903 24.842 1.00 0.00 H new ATOM 0 HG13 VAL A 1 16.919 19.565 24.273 1.00 0.00 H new ATOM 0 HG21 VAL A 1 19.915 20.289 24.219 1.00 0.00 H new ATOM 0 HG22 VAL A 1 18.661 21.376 24.863 1.00 0.00 H new ATOM 0 HG23 VAL A 1 20.051 20.921 25.877 1.00 0.00 H new ATOM 19 N HIS A 2 19.523 19.251 28.580 1.00 0.00 N ATOM 20 CA HIS A 2 20.361 19.569 29.754 1.00 0.00 C ATOM 21 C HIS A 2 21.419 20.668 29.513 1.00 0.00 C ATOM 22 O HIS A 2 21.567 21.182 28.399 1.00 0.00 O ATOM 23 CB HIS A 2 20.950 18.279 30.347 1.00 0.00 C ATOM 24 CG HIS A 2 22.038 17.598 29.550 1.00 0.00 C ATOM 25 ND1 HIS A 2 23.018 18.236 28.787 1.00 0.00 N ATOM 26 CD2 HIS A 2 22.298 16.258 29.566 1.00 0.00 C ATOM 27 CE1 HIS A 2 23.835 17.262 28.359 1.00 0.00 C ATOM 28 NE2 HIS A 2 23.425 16.067 28.802 1.00 0.00 N ATOM 0 H HIS A 2 19.683 18.318 28.201 1.00 0.00 H new ATOM 0 HA HIS A 2 19.703 20.020 30.497 1.00 0.00 H new ATOM 0 HB2 HIS A 2 21.347 18.510 31.336 1.00 0.00 H new ATOM 0 HB3 HIS A 2 20.136 17.568 30.488 1.00 0.00 H new ATOM 0 HD2 HIS A 2 21.729 15.496 30.079 1.00 0.00 H new ATOM 0 HE1 HIS A 2 24.706 17.420 27.740 1.00 0.00 H new ATOM 0 HE2 HIS A 2 23.871 15.171 28.607 1.00 0.00 H new ATOM 36 N LYS A 3 22.134 21.082 30.572 1.00 0.00 N ATOM 37 CA LYS A 3 23.001 22.277 30.554 1.00 0.00 C ATOM 38 C LYS A 3 24.506 21.984 30.663 1.00 0.00 C ATOM 39 O LYS A 3 25.229 22.691 31.368 1.00 0.00 O ATOM 40 CB LYS A 3 22.515 23.350 31.554 1.00 0.00 C ATOM 41 CG LYS A 3 20.995 23.560 31.717 1.00 0.00 C ATOM 42 CD LYS A 3 20.216 23.901 30.440 1.00 0.00 C ATOM 43 CE LYS A 3 18.741 24.161 30.772 1.00 0.00 C ATOM 44 NZ LYS A 3 17.846 23.790 29.653 1.00 0.00 N1+ ATOM 0 H LYS A 3 22.128 20.597 31.469 1.00 0.00 H new ATOM 0 HA LYS A 3 22.895 22.696 29.553 1.00 0.00 H new ATOM 0 HB2 LYS A 3 22.924 23.102 32.533 1.00 0.00 H new ATOM 0 HB3 LYS A 3 22.953 24.303 31.258 1.00 0.00 H new ATOM 0 HG2 LYS A 3 20.568 22.654 32.146 1.00 0.00 H new ATOM 0 HG3 LYS A 3 20.836 24.361 32.439 1.00 0.00 H new ATOM 0 HD2 LYS A 3 20.650 24.781 29.965 1.00 0.00 H new ATOM 0 HD3 LYS A 3 20.297 23.081 29.726 1.00 0.00 H new ATOM 0 HE2 LYS A 3 18.464 23.594 31.661 1.00 0.00 H new ATOM 0 HE3 LYS A 3 18.604 25.216 31.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.865 23.737 29.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 17.913 24.507 28.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 18.130 22.864 29.273 1.00 0.00 H new ATOM 58 N MET A 4 24.996 20.981 29.931 1.00 0.00 N ATOM 59 CA MET A 4 26.412 20.572 29.913 1.00 0.00 C ATOM 60 C MET A 4 26.801 20.149 28.489 1.00 0.00 C ATOM 61 O MET A 4 26.248 19.215 27.911 1.00 0.00 O ATOM 62 CB MET A 4 26.705 19.528 31.007 1.00 0.00 C ATOM 63 CG MET A 4 25.918 18.218 30.919 1.00 0.00 C ATOM 64 SD MET A 4 26.167 17.160 32.368 1.00 0.00 S ATOM 65 CE MET A 4 25.107 15.762 31.918 1.00 0.00 C ATOM 0 H MET A 4 24.410 20.414 29.318 1.00 0.00 H new ATOM 0 HA MET A 4 27.056 21.414 30.168 1.00 0.00 H new ATOM 0 HB2 MET A 4 27.769 19.291 30.979 1.00 0.00 H new ATOM 0 HB3 MET A 4 26.505 19.983 31.977 1.00 0.00 H new ATOM 0 HG2 MET A 4 24.856 18.442 30.815 1.00 0.00 H new ATOM 0 HG3 MET A 4 26.219 17.677 30.022 1.00 0.00 H new ATOM 0 HE1 MET A 4 25.170 14.995 32.690 1.00 0.00 H new ATOM 0 HE2 MET A 4 24.075 16.102 31.827 1.00 0.00 H new ATOM 0 HE3 MET A 4 25.437 15.347 30.966 1.00 0.00 H new ATOM 75 N ALA A 5 27.666 20.944 27.868 1.00 0.00 N ATOM 76 CA ALA A 5 27.999 20.968 26.441 1.00 0.00 C ATOM 77 C ALA A 5 26.790 21.047 25.472 1.00 0.00 C ATOM 78 O ALA A 5 26.977 20.971 24.252 1.00 0.00 O ATOM 79 CB ALA A 5 29.019 19.878 26.109 1.00 0.00 C ATOM 0 H ALA A 5 28.196 21.644 28.387 1.00 0.00 H new ATOM 0 HA ALA A 5 28.480 21.928 26.254 1.00 0.00 H new ATOM 0 HB1 ALA A 5 29.254 19.911 25.045 1.00 0.00 H new ATOM 0 HB2 ALA A 5 29.928 20.043 26.687 1.00 0.00 H new ATOM 0 HB3 ALA A 5 28.603 18.902 26.358 1.00 0.00 H new ATOM 85 N LYS A 6 25.567 21.295 25.971 1.00 0.00 N ATOM 86 CA LYS A 6 24.348 21.541 25.173 1.00 0.00 C ATOM 87 C LYS A 6 23.804 22.979 25.292 1.00 0.00 C ATOM 88 O LYS A 6 22.824 23.304 24.621 1.00 0.00 O ATOM 89 CB LYS A 6 23.279 20.500 25.533 1.00 0.00 C ATOM 90 CG LYS A 6 23.672 19.078 25.110 1.00 0.00 C ATOM 91 CD LYS A 6 22.471 18.142 25.274 1.00 0.00 C ATOM 92 CE LYS A 6 22.890 16.681 25.104 1.00 0.00 C ATOM 93 NZ LYS A 6 21.732 15.800 25.355 1.00 0.00 N1+ ATOM 0 H LYS A 6 25.391 21.332 26.975 1.00 0.00 H new ATOM 0 HA LYS A 6 24.624 21.433 24.124 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.106 20.520 26.609 1.00 0.00 H new ATOM 0 HB3 LYS A 6 22.338 20.770 25.054 1.00 0.00 H new ATOM 0 HG2 LYS A 6 24.008 19.076 24.073 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.506 18.725 25.716 1.00 0.00 H new ATOM 0 HD2 LYS A 6 22.026 18.284 26.259 1.00 0.00 H new ATOM 0 HD3 LYS A 6 21.706 18.393 24.539 1.00 0.00 H new ATOM 0 HE2 LYS A 6 23.273 16.517 24.097 1.00 0.00 H new ATOM 0 HE3 LYS A 6 23.698 16.441 25.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 22.019 14.807 25.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 21.386 15.949 26.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 20.974 16.022 24.679 1.00 0.00 H new ATOM 107 N ASN A 7 24.412 23.820 26.141 1.00 0.00 N ATOM 108 CA ASN A 7 23.932 25.175 26.479 1.00 0.00 C ATOM 109 C ASN A 7 25.016 26.244 26.717 1.00 0.00 C ATOM 110 O ASN A 7 24.732 27.354 27.168 1.00 0.00 O ATOM 111 CB ASN A 7 23.033 25.075 27.716 1.00 0.00 C ATOM 112 CG ASN A 7 21.589 24.976 27.310 1.00 0.00 C ATOM 113 OD1 ASN A 7 20.943 25.982 27.050 1.00 0.00 O ATOM 114 ND2 ASN A 7 21.045 23.789 27.227 1.00 0.00 N ATOM 0 H ASN A 7 25.275 23.573 26.626 1.00 0.00 H new ATOM 0 HA ASN A 7 23.399 25.524 25.595 1.00 0.00 H new ATOM 0 HB2 ASN A 7 23.312 24.202 28.306 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.179 25.949 28.351 1.00 0.00 H new ATOM 0 HD21 ASN A 7 20.070 23.694 26.942 1.00 0.00 H new ATOM 0 HD22 ASN A 7 21.596 22.959 27.447 1.00 0.00 H new ATOM 121 N GLN A 8 26.271 25.899 26.476 1.00 0.00 N ATOM 122 CA GLN A 8 27.436 26.761 26.665 1.00 0.00 C ATOM 123 C GLN A 8 28.346 26.747 25.438 1.00 0.00 C ATOM 124 O GLN A 8 29.527 27.077 25.525 1.00 0.00 O ATOM 125 CB GLN A 8 28.156 26.391 27.965 1.00 0.00 C ATOM 126 CG GLN A 8 28.491 24.896 28.093 1.00 0.00 C ATOM 127 CD GLN A 8 27.354 24.147 28.767 1.00 0.00 C ATOM 128 OE1 GLN A 8 26.509 23.522 28.132 1.00 0.00 O ATOM 129 NE2 GLN A 8 27.265 24.234 30.069 1.00 0.00 N ATOM 0 H GLN A 8 26.520 24.973 26.129 1.00 0.00 H new ATOM 0 HA GLN A 8 27.106 27.795 26.768 1.00 0.00 H new ATOM 0 HB2 GLN A 8 29.079 26.966 28.033 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.533 26.687 28.809 1.00 0.00 H new ATOM 0 HG2 GLN A 8 28.676 24.474 27.105 1.00 0.00 H new ATOM 0 HG3 GLN A 8 29.407 24.772 28.670 1.00 0.00 H new ATOM 0 HE21 GLN A 8 27.968 24.754 30.595 1.00 0.00 H new ATOM 0 HE22 GLN A 8 26.493 23.782 30.559 1.00 0.00 H new ATOM 138 N PHE A 9 27.795 26.366 24.283 1.00 0.00 N ATOM 139 CA PHE A 9 28.500 26.323 22.995 1.00 0.00 C ATOM 140 C PHE A 9 29.687 25.344 23.053 1.00 0.00 C ATOM 141 O PHE A 9 30.757 25.579 22.494 1.00 0.00 O ATOM 142 CB PHE A 9 28.799 27.769 22.553 1.00 0.00 C ATOM 143 CG PHE A 9 27.565 28.651 22.697 1.00 0.00 C ATOM 144 CD1 PHE A 9 26.557 28.608 21.717 1.00 0.00 C ATOM 145 CD2 PHE A 9 27.336 29.362 23.892 1.00 0.00 C ATOM 146 CE1 PHE A 9 25.337 29.274 21.922 1.00 0.00 C ATOM 147 CE2 PHE A 9 26.114 30.027 24.100 1.00 0.00 C ATOM 148 CZ PHE A 9 25.114 29.979 23.117 1.00 0.00 C ATOM 0 H PHE A 9 26.821 26.071 24.214 1.00 0.00 H new ATOM 0 HA PHE A 9 27.885 25.903 22.199 1.00 0.00 H new ATOM 0 HB2 PHE A 9 29.613 28.176 23.153 1.00 0.00 H new ATOM 0 HB3 PHE A 9 29.135 27.774 21.516 1.00 0.00 H new ATOM 0 HD1 PHE A 9 26.722 28.060 20.801 1.00 0.00 H new ATOM 0 HD2 PHE A 9 28.103 29.396 24.652 1.00 0.00 H new ATOM 0 HE1 PHE A 9 24.571 29.244 21.161 1.00 0.00 H new ATOM 0 HE2 PHE A 9 25.946 30.574 25.016 1.00 0.00 H new ATOM 0 HZ PHE A 9 24.173 30.484 23.279 1.00 0.00 H new ATOM 158 N GLY A 10 29.504 24.265 23.829 1.00 0.00 N ATOM 159 CA GLY A 10 30.544 23.282 24.164 1.00 0.00 C ATOM 160 C GLY A 10 31.691 23.824 25.034 1.00 0.00 C ATOM 161 O GLY A 10 32.640 23.088 25.308 1.00 0.00 O ATOM 0 H GLY A 10 28.602 24.047 24.253 1.00 0.00 H new ATOM 0 HA2 GLY A 10 30.078 22.444 24.683 1.00 0.00 H new ATOM 0 HA3 GLY A 10 30.964 22.889 23.238 1.00 0.00 H new ATOM 165 N CYS A 11 31.624 25.085 25.473 1.00 0.00 N ATOM 166 CA CYS A 11 32.699 25.816 26.118 1.00 0.00 C ATOM 167 C CYS A 11 32.584 25.725 27.625 1.00 0.00 C ATOM 168 O CYS A 11 31.588 26.134 28.218 1.00 0.00 O ATOM 169 CB CYS A 11 32.694 27.259 25.636 1.00 0.00 C ATOM 170 SG CYS A 11 34.325 28.008 25.648 1.00 0.00 S ATOM 0 H CYS A 11 30.775 25.643 25.380 1.00 0.00 H new ATOM 0 HA CYS A 11 33.654 25.368 25.845 1.00 0.00 H new ATOM 0 HB2 CYS A 11 32.290 27.297 24.624 1.00 0.00 H new ATOM 0 HB3 CYS A 11 32.026 27.845 26.268 1.00 0.00 H new ATOM 175 N PHE A 12 33.620 25.165 28.234 1.00 0.00 N ATOM 176 CA PHE A 12 33.599 24.861 29.660 1.00 0.00 C ATOM 177 C PHE A 12 34.998 24.968 30.277 1.00 0.00 C ATOM 178 O PHE A 12 35.952 25.265 29.557 1.00 0.00 O ATOM 179 CB PHE A 12 32.952 23.483 29.883 1.00 0.00 C ATOM 180 CG PHE A 12 33.879 22.297 29.695 1.00 0.00 C ATOM 181 CD1 PHE A 12 34.228 21.510 30.808 1.00 0.00 C ATOM 182 CD2 PHE A 12 34.443 22.014 28.434 1.00 0.00 C ATOM 183 CE1 PHE A 12 35.162 20.472 30.672 1.00 0.00 C ATOM 184 CE2 PHE A 12 35.381 20.976 28.299 1.00 0.00 C ATOM 185 CZ PHE A 12 35.748 20.212 29.420 1.00 0.00 C ATOM 0 H PHE A 12 34.488 24.911 27.762 1.00 0.00 H new ATOM 0 HA PHE A 12 32.990 25.603 30.177 1.00 0.00 H new ATOM 0 HB2 PHE A 12 32.545 23.449 30.894 1.00 0.00 H new ATOM 0 HB3 PHE A 12 32.111 23.379 29.197 1.00 0.00 H new ATOM 0 HD1 PHE A 12 33.776 21.705 31.769 1.00 0.00 H new ATOM 0 HD2 PHE A 12 34.154 22.595 27.571 1.00 0.00 H new ATOM 0 HE1 PHE A 12 35.431 19.872 31.529 1.00 0.00 H new ATOM 0 HE2 PHE A 12 35.819 20.766 27.335 1.00 0.00 H new ATOM 0 HZ PHE A 12 36.480 19.425 29.320 1.00 0.00 H new ATOM 195 N ALA A 13 35.117 24.759 31.594 1.00 0.00 N ATOM 196 CA ALA A 13 36.366 24.849 32.360 1.00 0.00 C ATOM 197 C ALA A 13 37.197 26.122 32.061 1.00 0.00 C ATOM 198 O ALA A 13 38.431 26.108 32.093 1.00 0.00 O ATOM 199 CB ALA A 13 37.140 23.534 32.213 1.00 0.00 C ATOM 0 H ALA A 13 34.317 24.514 32.177 1.00 0.00 H new ATOM 0 HA ALA A 13 36.118 24.976 33.414 1.00 0.00 H new ATOM 0 HB1 ALA A 13 38.069 23.594 32.780 1.00 0.00 H new ATOM 0 HB2 ALA A 13 36.535 22.711 32.594 1.00 0.00 H new ATOM 0 HB3 ALA A 13 37.367 23.361 31.161 1.00 0.00 H new ATOM 205 N ASN A 14 36.500 27.224 31.757 1.00 0.00 N ATOM 206 CA ASN A 14 37.031 28.524 31.360 1.00 0.00 C ATOM 207 C ASN A 14 37.852 28.569 30.041 1.00 0.00 C ATOM 208 O ASN A 14 38.554 29.558 29.802 1.00 0.00 O ATOM 209 CB ASN A 14 37.730 29.149 32.586 1.00 0.00 C ATOM 210 CG ASN A 14 37.403 30.592 32.746 1.00 0.00 C ATOM 211 OD1 ASN A 14 36.628 31.012 33.598 1.00 0.00 O ATOM 212 ND2 ASN A 14 38.005 31.382 31.914 1.00 0.00 N ATOM 0 H ASN A 14 35.480 27.226 31.785 1.00 0.00 H new ATOM 0 HA ASN A 14 36.188 29.148 31.063 1.00 0.00 H new ATOM 0 HB2 ASN A 14 37.433 28.609 33.485 1.00 0.00 H new ATOM 0 HB3 ASN A 14 38.809 29.032 32.485 1.00 0.00 H new ATOM 0 HD21 ASN A 14 37.840 32.388 31.956 1.00 0.00 H new ATOM 0 HD22 ASN A 14 38.644 30.998 31.218 1.00 0.00 H new ATOM 219 N VAL A 15 37.769 27.546 29.176 1.00 0.00 N ATOM 220 CA VAL A 15 38.611 27.423 27.965 1.00 0.00 C ATOM 221 C VAL A 15 37.994 28.246 26.814 1.00 0.00 C ATOM 222 O VAL A 15 37.077 29.045 27.011 1.00 0.00 O ATOM 223 CB VAL A 15 38.848 25.920 27.613 1.00 0.00 C ATOM 224 CG1 VAL A 15 40.032 25.691 26.651 1.00 0.00 C ATOM 225 CG2 VAL A 15 39.196 25.066 28.847 1.00 0.00 C ATOM 0 H VAL A 15 37.113 26.774 29.294 1.00 0.00 H new ATOM 0 HA VAL A 15 39.600 27.842 28.150 1.00 0.00 H new ATOM 0 HB VAL A 15 37.901 25.628 27.160 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.137 24.625 26.451 1.00 0.00 H new ATOM 0 HG12 VAL A 15 39.848 26.219 25.715 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.948 26.067 27.106 1.00 0.00 H new ATOM 0 HG21 VAL A 15 39.350 24.031 28.542 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.107 25.447 29.308 1.00 0.00 H new ATOM 0 HG23 VAL A 15 38.378 25.114 29.566 1.00 0.00 H new ATOM 235 N ASP A 16 38.492 28.091 25.593 1.00 0.00 N ATOM 236 CA ASP A 16 37.883 28.573 24.357 1.00 0.00 C ATOM 237 C ASP A 16 37.804 27.339 23.470 1.00 0.00 C ATOM 238 O ASP A 16 38.820 26.780 23.054 1.00 0.00 O ATOM 239 CB ASP A 16 38.680 29.752 23.785 1.00 0.00 C ATOM 240 CG ASP A 16 37.863 30.501 22.742 1.00 0.00 C ATOM 241 OD1 ASP A 16 38.136 30.343 21.530 1.00 0.00 O ATOM 242 OD2 ASP A 16 36.914 31.223 23.139 1.00 0.00 O1- ATOM 0 H ASP A 16 39.373 27.603 25.429 1.00 0.00 H new ATOM 0 HA ASP A 16 36.885 28.993 24.480 1.00 0.00 H new ATOM 0 HB2 ASP A 16 38.961 30.431 24.590 1.00 0.00 H new ATOM 0 HB3 ASP A 16 39.605 29.388 23.337 1.00 0.00 H new ATOM 247 N VAL A 17 36.571 26.866 23.306 1.00 0.00 N ATOM 248 CA VAL A 17 36.275 25.512 22.850 1.00 0.00 C ATOM 249 C VAL A 17 35.398 25.477 21.585 1.00 0.00 C ATOM 250 O VAL A 17 34.616 26.388 21.325 1.00 0.00 O ATOM 251 CB VAL A 17 35.675 24.741 24.047 1.00 0.00 C ATOM 252 CG1 VAL A 17 35.649 23.228 23.772 1.00 0.00 C ATOM 253 CG2 VAL A 17 36.397 24.904 25.373 1.00 0.00 C ATOM 0 H VAL A 17 35.736 27.423 23.490 1.00 0.00 H new ATOM 0 HA VAL A 17 37.192 25.019 22.527 1.00 0.00 H new ATOM 0 HB VAL A 17 34.683 25.183 24.141 1.00 0.00 H new ATOM 0 HG11 VAL A 17 35.222 22.709 24.630 1.00 0.00 H new ATOM 0 HG12 VAL A 17 35.042 23.029 22.889 1.00 0.00 H new ATOM 0 HG13 VAL A 17 36.665 22.872 23.601 1.00 0.00 H new ATOM 0 HG21 VAL A 17 35.888 24.319 26.139 1.00 0.00 H new ATOM 0 HG22 VAL A 17 37.425 24.555 25.273 1.00 0.00 H new ATOM 0 HG23 VAL A 17 36.397 25.955 25.660 1.00 0.00 H new ATOM 263 N LYS A 18 35.526 24.379 20.829 1.00 0.00 N ATOM 264 CA LYS A 18 35.053 24.088 19.454 1.00 0.00 C ATOM 265 C LYS A 18 33.756 24.756 18.961 1.00 0.00 C ATOM 266 O LYS A 18 33.717 25.213 17.815 1.00 0.00 O ATOM 267 CB LYS A 18 34.909 22.559 19.280 1.00 0.00 C ATOM 268 CG LYS A 18 36.137 21.728 19.687 1.00 0.00 C ATOM 269 CD LYS A 18 37.435 22.174 18.999 1.00 0.00 C ATOM 270 CE LYS A 18 38.595 21.211 19.264 1.00 0.00 C ATOM 271 NZ LYS A 18 38.962 21.125 20.698 1.00 0.00 N1+ ATOM 0 H LYS A 18 36.023 23.571 21.205 1.00 0.00 H new ATOM 0 HA LYS A 18 35.827 24.539 18.833 1.00 0.00 H new ATOM 0 HB2 LYS A 18 34.054 22.223 19.867 1.00 0.00 H new ATOM 0 HB3 LYS A 18 34.681 22.350 18.235 1.00 0.00 H new ATOM 0 HG2 LYS A 18 36.267 21.792 20.767 1.00 0.00 H new ATOM 0 HG3 LYS A 18 35.951 20.680 19.450 1.00 0.00 H new ATOM 0 HD2 LYS A 18 37.267 22.249 17.925 1.00 0.00 H new ATOM 0 HD3 LYS A 18 37.705 23.170 19.350 1.00 0.00 H new ATOM 0 HE2 LYS A 18 38.325 20.218 18.904 1.00 0.00 H new ATOM 0 HE3 LYS A 18 39.465 21.532 18.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 39.752 20.459 20.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 39.248 22.065 21.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 38.144 20.791 21.246 1.00 0.00 H new ATOM 285 N GLY A 19 32.692 24.782 19.770 1.00 0.00 N ATOM 286 CA GLY A 19 31.386 25.357 19.400 1.00 0.00 C ATOM 287 C GLY A 19 31.320 26.892 19.458 1.00 0.00 C ATOM 288 O GLY A 19 30.362 27.486 18.967 1.00 0.00 O ATOM 0 H GLY A 19 32.710 24.399 20.715 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.135 25.034 18.390 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.624 24.949 20.063 1.00 0.00 H new ATOM 292 N ASP A 20 32.363 27.526 19.994 1.00 0.00 N ATOM 293 CA ASP A 20 32.592 28.964 20.115 1.00 0.00 C ATOM 294 C ASP A 20 31.473 29.797 20.764 1.00 0.00 C ATOM 295 O ASP A 20 30.462 30.149 20.148 1.00 0.00 O ATOM 296 CB ASP A 20 33.006 29.588 18.773 1.00 0.00 C ATOM 297 CG ASP A 20 34.516 29.646 18.543 1.00 0.00 C ATOM 298 OD1 ASP A 20 34.967 29.402 17.400 1.00 0.00 O ATOM 299 OD2 ASP A 20 35.249 30.048 19.477 1.00 0.00 O1- ATOM 0 H ASP A 20 33.139 26.996 20.390 1.00 0.00 H new ATOM 0 HA ASP A 20 33.414 29.013 20.829 1.00 0.00 H new ATOM 0 HB2 ASP A 20 32.549 29.017 17.964 1.00 0.00 H new ATOM 0 HB3 ASP A 20 32.603 30.599 18.717 1.00 0.00 H new ATOM 304 N CYS A 21 31.748 30.256 21.986 1.00 0.00 N ATOM 305 CA CYS A 21 30.969 31.291 22.665 1.00 0.00 C ATOM 306 C CYS A 21 31.072 32.625 21.891 1.00 0.00 C ATOM 307 O CYS A 21 30.103 33.383 21.808 1.00 0.00 O ATOM 308 CB CYS A 21 31.537 31.393 24.090 1.00 0.00 C ATOM 309 SG CYS A 21 30.902 32.683 25.188 1.00 0.00 S ATOM 0 H CYS A 21 32.532 29.912 22.541 1.00 0.00 H new ATOM 0 HA CYS A 21 29.907 31.048 22.707 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.375 30.433 24.580 1.00 0.00 H new ATOM 0 HB3 CYS A 21 32.615 31.531 24.007 1.00 0.00 H new ATOM 314 N LYS A 22 32.218 32.854 21.225 1.00 0.00 N ATOM 315 CA LYS A 22 32.456 33.934 20.257 1.00 0.00 C ATOM 316 C LYS A 22 31.302 34.105 19.260 1.00 0.00 C ATOM 317 O LYS A 22 30.853 35.231 19.082 1.00 0.00 O ATOM 318 CB LYS A 22 33.779 33.633 19.526 1.00 0.00 C ATOM 319 CG LYS A 22 34.227 34.690 18.499 1.00 0.00 C ATOM 320 CD LYS A 22 34.852 35.971 19.071 1.00 0.00 C ATOM 321 CE LYS A 22 36.116 35.667 19.887 1.00 0.00 C ATOM 322 NZ LYS A 22 36.961 36.869 20.075 1.00 0.00 N1+ ATOM 0 H LYS A 22 33.039 32.263 21.355 1.00 0.00 H new ATOM 0 HA LYS A 22 32.520 34.880 20.795 1.00 0.00 H new ATOM 0 HB2 LYS A 22 34.567 33.519 20.270 1.00 0.00 H new ATOM 0 HB3 LYS A 22 33.682 32.675 19.016 1.00 0.00 H new ATOM 0 HG2 LYS A 22 34.949 34.228 17.825 1.00 0.00 H new ATOM 0 HG3 LYS A 22 33.363 34.970 17.897 1.00 0.00 H new ATOM 0 HD2 LYS A 22 35.099 36.651 18.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 34.124 36.481 19.702 1.00 0.00 H new ATOM 0 HE2 LYS A 22 35.831 35.269 20.861 1.00 0.00 H new ATOM 0 HE3 LYS A 22 36.695 34.893 19.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 37.551 36.749 20.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 37.572 36.997 19.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 36.354 37.705 20.191 1.00 0.00 H new ATOM 336 N ARG A 23 30.801 33.031 18.628 1.00 0.00 N ATOM 337 CA ARG A 23 29.807 33.116 17.537 1.00 0.00 C ATOM 338 C ARG A 23 28.419 33.541 18.010 1.00 0.00 C ATOM 339 O ARG A 23 27.830 34.444 17.418 1.00 0.00 O ATOM 340 CB ARG A 23 29.735 31.783 16.783 1.00 0.00 C ATOM 341 CG ARG A 23 31.070 31.444 16.112 1.00 0.00 C ATOM 342 CD ARG A 23 31.001 30.158 15.292 1.00 0.00 C ATOM 343 NE ARG A 23 30.534 28.981 16.047 1.00 0.00 N ATOM 344 CZ ARG A 23 30.506 27.741 15.596 1.00 0.00 C ATOM 345 NH1 ARG A 23 31.031 27.391 14.459 1.00 0.00 N1+ ATOM 346 NH2 ARG A 23 29.956 26.812 16.308 1.00 0.00 N ATOM 0 H ARG A 23 31.073 32.075 18.858 1.00 0.00 H new ATOM 0 HA ARG A 23 30.151 33.901 16.864 1.00 0.00 H new ATOM 0 HB2 ARG A 23 29.462 30.987 17.475 1.00 0.00 H new ATOM 0 HB3 ARG A 23 28.950 31.833 16.029 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.367 32.269 15.464 1.00 0.00 H new ATOM 0 HG3 ARG A 23 31.842 31.344 16.875 1.00 0.00 H new ATOM 0 HD2 ARG A 23 30.336 30.318 14.443 1.00 0.00 H new ATOM 0 HD3 ARG A 23 31.990 29.946 14.887 1.00 0.00 H new ATOM 0 HE ARG A 23 30.204 29.138 16.999 1.00 0.00 H new ATOM 0 HH11 ARG A 23 31.490 28.088 13.873 1.00 0.00 H new ATOM 0 HH12 ARG A 23 30.984 26.419 14.153 1.00 0.00 H new ATOM 0 HH21 ARG A 23 29.546 27.039 17.214 1.00 0.00 H new ATOM 0 HH22 ARG A 23 29.932 25.852 15.964 1.00 0.00 H new ATOM 360 N HIS A 24 27.931 32.980 19.121 1.00 0.00 N ATOM 361 CA HIS A 24 26.622 33.371 19.667 1.00 0.00 C ATOM 362 C HIS A 24 26.598 34.847 20.090 1.00 0.00 C ATOM 363 O HIS A 24 25.600 35.527 19.850 1.00 0.00 O ATOM 364 CB HIS A 24 26.168 32.397 20.772 1.00 0.00 C ATOM 365 CG HIS A 24 25.895 33.016 22.118 1.00 0.00 C ATOM 366 ND1 HIS A 24 24.645 33.392 22.618 1.00 0.00 N ATOM 367 CD2 HIS A 24 26.839 33.249 23.068 1.00 0.00 C ATOM 368 CE1 HIS A 24 24.871 33.828 23.869 1.00 0.00 C ATOM 369 NE2 HIS A 24 26.177 33.767 24.160 1.00 0.00 N ATOM 0 H HIS A 24 28.415 32.260 19.657 1.00 0.00 H new ATOM 0 HA HIS A 24 25.881 33.290 18.872 1.00 0.00 H new ATOM 0 HB2 HIS A 24 25.263 31.891 20.435 1.00 0.00 H new ATOM 0 HB3 HIS A 24 26.935 31.632 20.893 1.00 0.00 H new ATOM 0 HD2 HIS A 24 27.900 33.064 22.984 1.00 0.00 H new ATOM 0 HE1 HIS A 24 24.106 34.179 24.546 1.00 0.00 H new ATOM 0 HE2 HIS A 24 26.608 34.055 25.039 1.00 0.00 H new ATOM 377 N CYS A 25 27.715 35.370 20.606 1.00 0.00 N ATOM 378 CA CYS A 25 27.882 36.797 20.880 1.00 0.00 C ATOM 379 C CYS A 25 28.097 37.634 19.599 1.00 0.00 C ATOM 380 O CYS A 25 27.541 38.727 19.498 1.00 0.00 O ATOM 381 CB CYS A 25 29.023 36.962 21.886 1.00 0.00 C ATOM 382 SG CYS A 25 28.613 36.409 23.566 1.00 0.00 S ATOM 0 H CYS A 25 28.533 34.810 20.846 1.00 0.00 H new ATOM 0 HA CYS A 25 26.959 37.187 21.310 1.00 0.00 H new ATOM 0 HB2 CYS A 25 29.889 36.403 21.532 1.00 0.00 H new ATOM 0 HB3 CYS A 25 29.314 38.012 21.921 1.00 0.00 H new ATOM 387 N LYS A 26 28.814 37.125 18.584 1.00 0.00 N ATOM 388 CA LYS A 26 29.074 37.822 17.305 1.00 0.00 C ATOM 389 C LYS A 26 27.782 38.158 16.553 1.00 0.00 C ATOM 390 O LYS A 26 27.684 39.235 15.963 1.00 0.00 O ATOM 391 CB LYS A 26 30.024 36.959 16.444 1.00 0.00 C ATOM 392 CG LYS A 26 30.417 37.541 15.073 1.00 0.00 C ATOM 393 CD LYS A 26 31.259 38.826 15.133 1.00 0.00 C ATOM 394 CE LYS A 26 32.671 38.618 15.700 1.00 0.00 C ATOM 395 NZ LYS A 26 33.554 37.854 14.786 1.00 0.00 N1+ ATOM 0 H LYS A 26 29.240 36.199 18.626 1.00 0.00 H new ATOM 0 HA LYS A 26 29.551 38.778 17.521 1.00 0.00 H new ATOM 0 HB2 LYS A 26 30.936 36.780 17.014 1.00 0.00 H new ATOM 0 HB3 LYS A 26 29.554 35.989 16.282 1.00 0.00 H new ATOM 0 HG2 LYS A 26 30.974 36.785 14.519 1.00 0.00 H new ATOM 0 HG3 LYS A 26 29.508 37.746 14.507 1.00 0.00 H new ATOM 0 HD2 LYS A 26 31.339 39.244 14.129 1.00 0.00 H new ATOM 0 HD3 LYS A 26 30.737 39.562 15.744 1.00 0.00 H new ATOM 0 HE2 LYS A 26 33.122 39.589 15.904 1.00 0.00 H new ATOM 0 HE3 LYS A 26 32.601 38.093 16.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 34.492 37.745 15.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 33.143 36.915 14.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 33.647 38.366 13.885 1.00 0.00 H new ATOM 409 N ALA A 27 26.768 37.296 16.633 1.00 0.00 N ATOM 410 CA ALA A 27 25.428 37.545 16.090 1.00 0.00 C ATOM 411 C ALA A 27 24.712 38.731 16.773 1.00 0.00 C ATOM 412 O ALA A 27 23.852 39.385 16.180 1.00 0.00 O ATOM 413 CB ALA A 27 24.626 36.255 16.263 1.00 0.00 C ATOM 0 H ALA A 27 26.855 36.386 17.086 1.00 0.00 H new ATOM 0 HA ALA A 27 25.513 37.824 15.040 1.00 0.00 H new ATOM 0 HB1 ALA A 27 23.619 36.397 15.871 1.00 0.00 H new ATOM 0 HB2 ALA A 27 25.116 35.446 15.721 1.00 0.00 H new ATOM 0 HB3 ALA A 27 24.570 36.000 17.321 1.00 0.00 H new ATOM 419 N GLU A 28 25.098 39.046 18.010 1.00 0.00 N ATOM 420 CA GLU A 28 24.595 40.144 18.846 1.00 0.00 C ATOM 421 C GLU A 28 25.518 41.383 18.795 1.00 0.00 C ATOM 422 O GLU A 28 25.364 42.302 19.600 1.00 0.00 O ATOM 423 CB GLU A 28 24.400 39.628 20.287 1.00 0.00 C ATOM 424 CG GLU A 28 23.576 38.341 20.420 1.00 0.00 C ATOM 425 CD GLU A 28 22.069 38.566 20.272 1.00 0.00 C ATOM 426 OE1 GLU A 28 21.337 38.449 21.283 1.00 0.00 O ATOM 427 OE2 GLU A 28 21.578 38.838 19.149 1.00 0.00 O1- ATOM 0 H GLU A 28 25.819 38.506 18.489 1.00 0.00 H new ATOM 0 HA GLU A 28 23.634 40.476 18.454 1.00 0.00 H new ATOM 0 HB2 GLU A 28 25.381 39.458 20.730 1.00 0.00 H new ATOM 0 HB3 GLU A 28 23.917 40.410 20.873 1.00 0.00 H new ATOM 0 HG2 GLU A 28 23.905 37.628 19.664 1.00 0.00 H new ATOM 0 HG3 GLU A 28 23.775 37.890 21.392 1.00 0.00 H new ATOM 434 N ASP A 29 26.479 41.401 17.860 1.00 0.00 N ATOM 435 CA ASP A 29 27.588 42.359 17.688 1.00 0.00 C ATOM 436 C ASP A 29 28.650 42.402 18.809 1.00 0.00 C ATOM 437 O ASP A 29 29.477 43.321 18.858 1.00 0.00 O ATOM 438 CB ASP A 29 27.105 43.734 17.185 1.00 0.00 C ATOM 439 CG ASP A 29 26.441 44.661 18.208 1.00 0.00 C ATOM 440 OD1 ASP A 29 25.334 45.170 17.906 1.00 0.00 O ATOM 441 OD2 ASP A 29 27.026 44.989 19.265 1.00 0.00 O1- ATOM 0 H ASP A 29 26.505 40.681 17.138 1.00 0.00 H new ATOM 0 HA ASP A 29 28.181 41.934 16.878 1.00 0.00 H new ATOM 0 HB2 ASP A 29 27.961 44.258 16.760 1.00 0.00 H new ATOM 0 HB3 ASP A 29 26.398 43.567 16.372 1.00 0.00 H new ATOM 446 N LYS A 30 28.684 41.378 19.673 1.00 0.00 N ATOM 447 CA LYS A 30 29.569 41.280 20.845 1.00 0.00 C ATOM 448 C LYS A 30 30.693 40.237 20.704 1.00 0.00 C ATOM 449 O LYS A 30 30.604 39.288 19.930 1.00 0.00 O ATOM 450 CB LYS A 30 28.752 40.921 22.100 1.00 0.00 C ATOM 451 CG LYS A 30 27.590 41.852 22.440 1.00 0.00 C ATOM 452 CD LYS A 30 28.055 43.290 22.706 1.00 0.00 C ATOM 453 CE LYS A 30 26.859 44.215 22.926 1.00 0.00 C ATOM 454 NZ LYS A 30 25.997 44.274 21.727 1.00 0.00 N1+ ATOM 0 H LYS A 30 28.075 40.566 19.573 1.00 0.00 H new ATOM 0 HA LYS A 30 30.036 42.261 20.930 1.00 0.00 H new ATOM 0 HB2 LYS A 30 28.357 39.913 21.974 1.00 0.00 H new ATOM 0 HB3 LYS A 30 29.430 40.894 22.953 1.00 0.00 H new ATOM 0 HG2 LYS A 30 26.874 41.850 21.619 1.00 0.00 H new ATOM 0 HG3 LYS A 30 27.068 41.473 23.319 1.00 0.00 H new ATOM 0 HD2 LYS A 30 28.703 43.311 23.582 1.00 0.00 H new ATOM 0 HD3 LYS A 30 28.647 43.647 21.863 1.00 0.00 H new ATOM 0 HE2 LYS A 30 26.277 43.864 23.778 1.00 0.00 H new ATOM 0 HE3 LYS A 30 27.212 45.216 23.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 25.350 45.085 21.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 26.589 44.383 20.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 25.445 43.396 21.653 1.00 0.00 H new ATOM 468 N GLU A 31 31.742 40.369 21.511 1.00 0.00 N ATOM 469 CA GLU A 31 32.745 39.309 21.722 1.00 0.00 C ATOM 470 C GLU A 31 32.144 38.256 22.663 1.00 0.00 C ATOM 471 O GLU A 31 31.291 38.602 23.479 1.00 0.00 O ATOM 472 CB GLU A 31 34.015 39.847 22.397 1.00 0.00 C ATOM 473 CG GLU A 31 34.789 40.896 21.583 1.00 0.00 C ATOM 474 CD GLU A 31 35.659 40.298 20.464 1.00 0.00 C ATOM 475 OE1 GLU A 31 36.649 40.955 20.059 1.00 0.00 O ATOM 476 OE2 GLU A 31 35.406 39.171 19.972 1.00 0.00 O1- ATOM 0 H GLU A 31 31.929 41.218 22.045 1.00 0.00 H new ATOM 0 HA GLU A 31 33.007 38.898 20.747 1.00 0.00 H new ATOM 0 HB2 GLU A 31 33.741 40.284 23.357 1.00 0.00 H new ATOM 0 HB3 GLU A 31 34.680 39.009 22.607 1.00 0.00 H new ATOM 0 HG2 GLU A 31 34.079 41.597 21.143 1.00 0.00 H new ATOM 0 HG3 GLU A 31 35.425 41.469 22.258 1.00 0.00 H new ATOM 483 N GLY A 32 32.596 36.999 22.605 1.00 0.00 N ATOM 484 CA GLY A 32 32.155 35.937 23.521 1.00 0.00 C ATOM 485 C GLY A 32 33.325 35.185 24.148 1.00 0.00 C ATOM 486 O GLY A 32 34.204 34.715 23.422 1.00 0.00 O ATOM 0 H GLY A 32 33.282 36.686 21.918 1.00 0.00 H new ATOM 0 HA2 GLY A 32 31.543 36.373 24.310 1.00 0.00 H new ATOM 0 HA3 GLY A 32 31.523 35.233 22.979 1.00 0.00 H new ATOM 490 N ILE A 33 33.334 35.077 25.480 1.00 0.00 N ATOM 491 CA ILE A 33 34.357 34.386 26.273 1.00 0.00 C ATOM 492 C ILE A 33 33.714 33.536 27.376 1.00 0.00 C ATOM 493 O ILE A 33 32.700 33.896 27.977 1.00 0.00 O ATOM 494 CB ILE A 33 35.445 35.346 26.814 1.00 0.00 C ATOM 495 CG1 ILE A 33 34.979 36.769 27.187 1.00 0.00 C ATOM 496 CG2 ILE A 33 36.548 35.491 25.756 1.00 0.00 C ATOM 497 CD1 ILE A 33 33.992 36.832 28.352 1.00 0.00 C ATOM 0 H ILE A 33 32.600 35.485 26.059 1.00 0.00 H new ATOM 0 HA ILE A 33 34.882 33.705 25.603 1.00 0.00 H new ATOM 0 HB ILE A 33 35.779 34.884 27.743 1.00 0.00 H new ATOM 0 HG12 ILE A 33 35.854 37.369 27.437 1.00 0.00 H new ATOM 0 HG13 ILE A 33 34.517 37.227 26.312 1.00 0.00 H new ATOM 0 HG21 ILE A 33 37.320 36.165 26.126 1.00 0.00 H new ATOM 0 HG22 ILE A 33 36.986 34.514 25.551 1.00 0.00 H new ATOM 0 HG23 ILE A 33 36.121 35.897 24.839 1.00 0.00 H new ATOM 0 HD11 ILE A 33 33.720 37.870 28.543 1.00 0.00 H new ATOM 0 HD12 ILE A 33 33.097 36.263 28.102 1.00 0.00 H new ATOM 0 HD13 ILE A 33 34.454 36.408 29.244 1.00 0.00 H new ATOM 509 N CYS A 34 34.284 32.362 27.623 1.00 0.00 N ATOM 510 CA CYS A 34 33.656 31.349 28.466 1.00 0.00 C ATOM 511 C CYS A 34 34.112 31.485 29.926 1.00 0.00 C ATOM 512 O CYS A 34 35.297 31.333 30.231 1.00 0.00 O ATOM 513 CB CYS A 34 33.910 29.962 27.857 1.00 0.00 C ATOM 514 SG CYS A 34 33.881 29.928 26.046 1.00 0.00 S ATOM 0 H CYS A 34 35.191 32.085 27.247 1.00 0.00 H new ATOM 0 HA CYS A 34 32.576 31.495 28.494 1.00 0.00 H new ATOM 0 HB2 CYS A 34 34.879 29.599 28.200 1.00 0.00 H new ATOM 0 HB3 CYS A 34 33.158 29.269 28.234 1.00 0.00 H new ATOM 519 N HIS A 35 33.173 31.783 30.827 1.00 0.00 N ATOM 520 CA HIS A 35 33.380 31.793 32.287 1.00 0.00 C ATOM 521 C HIS A 35 32.918 30.486 32.950 1.00 0.00 C ATOM 522 O HIS A 35 31.719 30.212 33.045 1.00 0.00 O ATOM 523 CB HIS A 35 32.687 33.011 32.910 1.00 0.00 C ATOM 524 CG HIS A 35 33.526 34.249 32.785 1.00 0.00 C ATOM 525 ND1 HIS A 35 34.510 34.624 33.700 1.00 0.00 N ATOM 526 CD2 HIS A 35 33.538 35.108 31.726 1.00 0.00 C ATOM 527 CE1 HIS A 35 35.111 35.697 33.158 1.00 0.00 C ATOM 528 NE2 HIS A 35 34.536 36.021 31.989 1.00 0.00 N ATOM 0 H HIS A 35 32.220 32.031 30.560 1.00 0.00 H new ATOM 0 HA HIS A 35 34.452 31.869 32.470 1.00 0.00 H new ATOM 0 HB2 HIS A 35 31.725 33.172 32.422 1.00 0.00 H new ATOM 0 HB3 HIS A 35 32.482 32.815 33.962 1.00 0.00 H new ATOM 0 HD2 HIS A 35 32.896 35.079 30.858 1.00 0.00 H new ATOM 0 HE1 HIS A 35 35.942 36.226 33.602 1.00 0.00 H new ATOM 0 HE2 HIS A 35 34.794 36.810 31.396 1.00 0.00 H new ATOM 536 N GLY A 36 33.865 29.692 33.460 1.00 0.00 N ATOM 537 CA GLY A 36 33.575 28.388 34.072 1.00 0.00 C ATOM 538 C GLY A 36 32.951 27.412 33.065 1.00 0.00 C ATOM 539 O GLY A 36 33.521 27.191 31.997 1.00 0.00 O ATOM 0 H GLY A 36 34.856 29.934 33.461 1.00 0.00 H new ATOM 0 HA2 GLY A 36 34.495 27.961 34.470 1.00 0.00 H new ATOM 0 HA3 GLY A 36 32.897 28.525 34.914 1.00 0.00 H new ATOM 543 N THR A 37 31.773 26.863 33.377 1.00 0.00 N ATOM 544 CA THR A 37 30.950 26.022 32.480 1.00 0.00 C ATOM 545 C THR A 37 29.917 26.813 31.662 1.00 0.00 C ATOM 546 O THR A 37 29.036 26.209 31.052 1.00 0.00 O ATOM 547 CB THR A 37 30.237 24.891 33.242 1.00 0.00 C ATOM 548 OG1 THR A 37 29.418 25.409 34.273 1.00 0.00 O ATOM 549 CG2 THR A 37 31.203 23.890 33.866 1.00 0.00 C ATOM 0 H THR A 37 31.344 26.992 34.293 1.00 0.00 H new ATOM 0 HA THR A 37 31.665 25.593 31.778 1.00 0.00 H new ATOM 0 HB THR A 37 29.635 24.374 32.495 1.00 0.00 H new ATOM 0 HG1 THR A 37 28.975 24.671 34.741 1.00 0.00 H new ATOM 0 HG21 THR A 37 30.639 23.118 34.389 1.00 0.00 H new ATOM 0 HG22 THR A 37 31.807 23.431 33.083 1.00 0.00 H new ATOM 0 HG23 THR A 37 31.854 24.405 34.572 1.00 0.00 H new ATOM 557 N LYS A 38 29.970 28.152 31.662 1.00 0.00 N ATOM 558 CA LYS A 38 28.999 29.050 31.014 1.00 0.00 C ATOM 559 C LYS A 38 29.661 29.953 29.971 1.00 0.00 C ATOM 560 O LYS A 38 30.856 30.238 30.023 1.00 0.00 O ATOM 561 CB LYS A 38 28.269 29.896 32.081 1.00 0.00 C ATOM 562 CG LYS A 38 27.629 29.100 33.236 1.00 0.00 C ATOM 563 CD LYS A 38 26.522 28.157 32.744 1.00 0.00 C ATOM 564 CE LYS A 38 25.944 27.243 33.833 1.00 0.00 C ATOM 565 NZ LYS A 38 25.408 27.988 34.996 1.00 0.00 N1+ ATOM 0 H LYS A 38 30.719 28.661 32.131 1.00 0.00 H new ATOM 0 HA LYS A 38 28.273 28.431 30.488 1.00 0.00 H new ATOM 0 HB2 LYS A 38 28.979 30.608 32.503 1.00 0.00 H new ATOM 0 HB3 LYS A 38 27.490 30.477 31.588 1.00 0.00 H new ATOM 0 HG2 LYS A 38 28.398 28.520 33.746 1.00 0.00 H new ATOM 0 HG3 LYS A 38 27.215 29.794 33.968 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.714 28.753 32.320 1.00 0.00 H new ATOM 0 HD3 LYS A 38 26.918 27.538 31.939 1.00 0.00 H new ATOM 0 HE2 LYS A 38 25.149 26.633 33.403 1.00 0.00 H new ATOM 0 HE3 LYS A 38 26.721 26.559 34.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 25.033 27.316 35.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 26.169 28.550 35.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 24.646 28.622 34.681 1.00 0.00 H new ATOM 579 N CYS A 39 28.860 30.453 29.037 1.00 0.00 N ATOM 580 CA CYS A 39 29.277 31.479 28.077 1.00 0.00 C ATOM 581 C CYS A 39 28.840 32.881 28.542 1.00 0.00 C ATOM 582 O CYS A 39 27.810 33.026 29.206 1.00 0.00 O ATOM 583 CB CYS A 39 28.730 31.086 26.705 1.00 0.00 C ATOM 584 SG CYS A 39 28.919 32.303 25.381 1.00 0.00 S ATOM 0 H CYS A 39 27.891 30.157 28.920 1.00 0.00 H new ATOM 0 HA CYS A 39 30.363 31.534 28.008 1.00 0.00 H new ATOM 0 HB2 CYS A 39 29.221 30.164 26.393 1.00 0.00 H new ATOM 0 HB3 CYS A 39 27.669 30.861 26.813 1.00 0.00 H new ATOM 589 N LYS A 40 29.634 33.908 28.224 1.00 0.00 N ATOM 590 CA LYS A 40 29.359 35.318 28.530 1.00 0.00 C ATOM 591 C LYS A 40 29.816 36.192 27.358 1.00 0.00 C ATOM 592 O LYS A 40 30.843 35.886 26.751 1.00 0.00 O ATOM 593 CB LYS A 40 30.125 35.684 29.817 1.00 0.00 C ATOM 594 CG LYS A 40 29.598 36.959 30.487 1.00 0.00 C ATOM 595 CD LYS A 40 30.499 37.437 31.635 1.00 0.00 C ATOM 596 CE LYS A 40 31.803 38.083 31.145 1.00 0.00 C ATOM 597 NZ LYS A 40 31.598 39.471 30.673 1.00 0.00 N1+ ATOM 0 H LYS A 40 30.517 33.778 27.729 1.00 0.00 H new ATOM 0 HA LYS A 40 28.292 35.483 28.681 1.00 0.00 H new ATOM 0 HB2 LYS A 40 30.057 34.855 30.522 1.00 0.00 H new ATOM 0 HB3 LYS A 40 31.181 35.815 29.580 1.00 0.00 H new ATOM 0 HG2 LYS A 40 29.515 37.750 29.741 1.00 0.00 H new ATOM 0 HG3 LYS A 40 28.594 36.776 30.870 1.00 0.00 H new ATOM 0 HD2 LYS A 40 29.951 38.155 32.245 1.00 0.00 H new ATOM 0 HD3 LYS A 40 30.739 36.590 32.278 1.00 0.00 H new ATOM 0 HE2 LYS A 40 32.534 38.081 31.954 1.00 0.00 H new ATOM 0 HE3 LYS A 40 32.221 37.484 30.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 32.507 39.976 30.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 31.212 39.456 29.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 30.931 39.958 31.305 1.00 0.00 H new ATOM 611 N CYS A 41 29.122 37.290 27.056 1.00 0.00 N ATOM 612 CA CYS A 41 29.670 38.269 26.120 1.00 0.00 C ATOM 613 C CYS A 41 30.633 39.242 26.815 1.00 0.00 C ATOM 614 O CYS A 41 30.576 39.452 28.029 1.00 0.00 O ATOM 615 CB CYS A 41 28.594 38.988 25.300 1.00 0.00 C ATOM 616 SG CYS A 41 27.460 37.901 24.370 1.00 0.00 S ATOM 0 H CYS A 41 28.203 37.520 27.435 1.00 0.00 H new ATOM 0 HA CYS A 41 30.256 37.705 25.394 1.00 0.00 H new ATOM 0 HB2 CYS A 41 28.004 39.610 25.973 1.00 0.00 H new ATOM 0 HB3 CYS A 41 29.086 39.659 24.596 1.00 0.00 H new ATOM 621 N GLY A 42 31.523 39.834 26.022 1.00 0.00 N ATOM 622 CA GLY A 42 32.472 40.858 26.440 1.00 0.00 C ATOM 623 C GLY A 42 31.961 42.241 26.055 1.00 0.00 C ATOM 624 O GLY A 42 31.061 42.793 26.690 1.00 0.00 O ATOM 0 H GLY A 42 31.604 39.603 25.032 1.00 0.00 H new ATOM 0 HA2 GLY A 42 32.623 40.806 27.518 1.00 0.00 H new ATOM 0 HA3 GLY A 42 33.441 40.678 25.974 1.00 0.00 H new ATOM 628 N VAL A 43 32.525 42.770 24.972 1.00 0.00 N ATOM 629 CA VAL A 43 32.338 44.125 24.451 1.00 0.00 C ATOM 630 C VAL A 43 31.895 44.088 22.980 1.00 0.00 C ATOM 631 O VAL A 43 31.993 43.034 22.349 1.00 0.00 O ATOM 632 CB VAL A 43 33.661 44.920 24.593 1.00 0.00 C ATOM 633 CG1 VAL A 43 34.096 45.047 26.057 1.00 0.00 C ATOM 634 CG2 VAL A 43 34.808 44.302 23.777 1.00 0.00 C ATOM 0 H VAL A 43 33.168 42.228 24.395 1.00 0.00 H new ATOM 0 HA VAL A 43 31.555 44.619 25.027 1.00 0.00 H new ATOM 0 HB VAL A 43 33.450 45.913 24.196 1.00 0.00 H new ATOM 0 HG11 VAL A 43 35.027 45.611 26.112 1.00 0.00 H new ATOM 0 HG12 VAL A 43 33.323 45.567 26.622 1.00 0.00 H new ATOM 0 HG13 VAL A 43 34.248 44.054 26.479 1.00 0.00 H new ATOM 0 HG21 VAL A 43 35.712 44.897 23.911 1.00 0.00 H new ATOM 0 HG22 VAL A 43 34.990 43.283 24.119 1.00 0.00 H new ATOM 0 HG23 VAL A 43 34.537 44.287 22.721 1.00 0.00 H new ATOM 644 N PRO A 44 31.414 45.202 22.406 1.00 0.00 N ATOM 645 CA PRO A 44 31.206 45.341 20.964 1.00 0.00 C ATOM 646 C PRO A 44 32.468 44.993 20.153 1.00 0.00 C ATOM 647 O PRO A 44 33.566 45.451 20.481 1.00 0.00 O ATOM 648 CB PRO A 44 30.788 46.803 20.752 1.00 0.00 C ATOM 649 CG PRO A 44 30.173 47.202 22.092 1.00 0.00 C ATOM 650 CD PRO A 44 30.962 46.385 23.113 1.00 0.00 C ATOM 0 HA PRO A 44 30.446 44.645 20.610 1.00 0.00 H new ATOM 0 HB2 PRO A 44 31.643 47.431 20.501 1.00 0.00 H new ATOM 0 HB3 PRO A 44 30.070 46.900 19.937 1.00 0.00 H new ATOM 0 HG2 PRO A 44 30.271 48.272 22.274 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.109 46.969 22.129 1.00 0.00 H new ATOM 0 HD2 PRO A 44 31.806 46.955 23.502 1.00 0.00 H new ATOM 0 HD3 PRO A 44 30.338 46.117 23.966 1.00 0.00 H new ATOM 658 N ILE A 45 32.316 44.207 19.081 1.00 0.00 N ATOM 659 CA ILE A 45 33.420 43.799 18.180 1.00 0.00 C ATOM 660 C ILE A 45 33.915 44.941 17.280 1.00 0.00 C ATOM 661 O ILE A 45 35.005 44.882 16.708 1.00 0.00 O ATOM 662 CB ILE A 45 33.008 42.580 17.322 1.00 0.00 C ATOM 663 CG1 ILE A 45 31.893 42.883 16.292 1.00 0.00 C ATOM 664 CG2 ILE A 45 32.562 41.431 18.233 1.00 0.00 C ATOM 665 CD1 ILE A 45 32.409 43.261 14.900 1.00 0.00 C ATOM 0 H ILE A 45 31.411 43.826 18.804 1.00 0.00 H new ATOM 0 HA ILE A 45 34.253 43.520 18.825 1.00 0.00 H new ATOM 0 HB ILE A 45 33.892 42.302 16.748 1.00 0.00 H new ATOM 0 HG12 ILE A 45 31.249 42.008 16.203 1.00 0.00 H new ATOM 0 HG13 ILE A 45 31.275 43.697 16.671 1.00 0.00 H new ATOM 0 HG21 ILE A 45 32.273 40.575 17.624 1.00 0.00 H new ATOM 0 HG22 ILE A 45 33.384 41.148 18.890 1.00 0.00 H new ATOM 0 HG23 ILE A 45 31.711 41.752 18.834 1.00 0.00 H new ATOM 0 HD11 ILE A 45 31.564 43.457 14.240 1.00 0.00 H new ATOM 0 HD12 ILE A 45 33.029 44.155 14.972 1.00 0.00 H new ATOM 0 HD13 ILE A 45 33.002 42.440 14.496 1.00 0.00 H new ATOM 677 N SER A 46 33.093 45.972 17.105 1.00 0.00 N ATOM 678 CA SER A 46 33.397 47.181 16.346 1.00 0.00 C ATOM 679 C SER A 46 34.142 48.182 17.234 1.00 0.00 C ATOM 680 O SER A 46 33.560 49.132 17.758 1.00 0.00 O ATOM 681 CB SER A 46 32.099 47.754 15.777 1.00 0.00 C ATOM 682 OG SER A 46 31.368 46.753 15.082 1.00 0.00 O ATOM 0 H SER A 46 32.155 45.988 17.506 1.00 0.00 H new ATOM 0 HA SER A 46 34.055 46.951 15.508 1.00 0.00 H new ATOM 0 HB2 SER A 46 31.490 48.160 16.585 1.00 0.00 H new ATOM 0 HB3 SER A 46 32.326 48.580 15.102 1.00 0.00 H new ATOM 0 HG SER A 46 30.540 47.139 14.727 1.00 0.00 H new ATOM 688 N TYR A 47 35.430 47.920 17.468 1.00 0.00 N ATOM 689 CA TYR A 47 36.259 48.616 18.465 1.00 0.00 C ATOM 690 C TYR A 47 36.326 50.147 18.284 1.00 0.00 C ATOM 691 O TYR A 47 36.335 50.879 19.280 1.00 0.00 O ATOM 692 CB TYR A 47 37.678 48.016 18.439 1.00 0.00 C ATOM 693 CG TYR A 47 37.728 46.498 18.365 1.00 0.00 C ATOM 694 CD1 TYR A 47 37.241 45.721 19.435 1.00 0.00 C ATOM 695 CD2 TYR A 47 38.200 45.862 17.200 1.00 0.00 C ATOM 696 CE1 TYR A 47 37.199 44.318 19.333 1.00 0.00 C ATOM 697 CE2 TYR A 47 38.171 44.458 17.100 1.00 0.00 C ATOM 698 CZ TYR A 47 37.655 43.684 18.161 1.00 0.00 C ATOM 699 OH TYR A 47 37.607 42.331 18.040 1.00 0.00 O ATOM 0 H TYR A 47 35.942 47.200 16.958 1.00 0.00 H new ATOM 0 HA TYR A 47 35.781 48.461 19.432 1.00 0.00 H new ATOM 0 HB2 TYR A 47 38.214 48.425 17.583 1.00 0.00 H new ATOM 0 HB3 TYR A 47 38.210 48.340 19.333 1.00 0.00 H new ATOM 0 HD1 TYR A 47 36.898 46.205 20.338 1.00 0.00 H new ATOM 0 HD2 TYR A 47 38.585 46.453 16.382 1.00 0.00 H new ATOM 0 HE1 TYR A 47 36.817 43.728 20.153 1.00 0.00 H new ATOM 0 HE2 TYR A 47 38.544 43.973 16.210 1.00 0.00 H new ATOM 0 HH TYR A 47 37.477 41.928 18.924 1.00 0.00 H new ATOM 709 N LEU A 48 36.333 50.619 17.028 1.00 0.00 N ATOM 710 CA LEU A 48 36.356 52.019 16.587 1.00 0.00 C ATOM 711 C LEU A 48 35.016 52.408 15.955 1.00 0.00 C ATOM 712 O LEU A 48 34.401 53.414 16.383 1.00 0.00 O ATOM 713 CB LEU A 48 37.564 52.163 15.627 1.00 0.00 C ATOM 714 CG LEU A 48 37.618 53.478 14.836 1.00 0.00 C ATOM 715 CD1 LEU A 48 37.860 54.672 15.751 1.00 0.00 C ATOM 716 CD2 LEU A 48 38.733 53.425 13.799 1.00 0.00 C ATOM 717 OXT LEU A 48 34.587 51.710 15.004 1.00 0.00 O1- ATOM 0 H LEU A 48 36.322 49.980 16.233 1.00 0.00 H new ATOM 0 HA LEU A 48 36.482 52.710 17.420 1.00 0.00 H new ATOM 0 HB2 LEU A 48 38.482 52.069 16.207 1.00 0.00 H new ATOM 0 HB3 LEU A 48 37.547 51.333 14.920 1.00 0.00 H new ATOM 0 HG LEU A 48 36.652 53.599 14.345 1.00 0.00 H new ATOM 0 HD11 LEU A 48 37.892 55.585 15.157 1.00 0.00 H new ATOM 0 HD12 LEU A 48 37.052 54.742 16.480 1.00 0.00 H new ATOM 0 HD13 LEU A 48 38.809 54.545 16.272 1.00 0.00 H new ATOM 0 HD21 LEU A 48 38.760 54.364 13.245 1.00 0.00 H new ATOM 0 HD22 LEU A 48 39.689 53.272 14.300 1.00 0.00 H new ATOM 0 HD23 LEU A 48 38.549 52.602 13.109 1.00 0.00 H new TER 729 LEU A 48