USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 299 hydrogens (28 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 LYS N :NH3+ -100:sc= 0.0472 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -166:sc= -0.286 (180deg=-1.09) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 141:sc= -0.885 (180deg=-3.31!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -59:sc=0.000932 USER MOD Single : A 27 HIS : no HD1:sc= -0.174 X(o=-0.17,f=-0.054) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 HIS : no HD1:sc=-0.00726 X(o=-0.0073,f=-0.13) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc=-0.00183 X(o=-0.0018,f=-0.22) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc=-0.00315 USER MOD Single : A 101 NAG O6 : rot -34:sc= 0.0104 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc= -0.0218 USER MOD Single : A 102 NAG O6 : rot -35:sc= 0.0116 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.352 -1.708 -3.378 1.00 0.00 N ATOM 2 CA LYS A 1 2.741 -1.264 -4.712 1.00 0.00 C ATOM 3 C LYS A 1 4.259 -1.191 -4.840 1.00 0.00 C ATOM 4 O LYS A 1 4.987 -1.118 -3.850 1.00 0.00 O ATOM 5 CB LYS A 1 2.126 0.104 -5.016 1.00 0.00 C ATOM 6 CG LYS A 1 0.708 0.027 -5.556 1.00 0.00 C ATOM 7 CD LYS A 1 0.302 1.321 -6.241 1.00 0.00 C ATOM 8 CE LYS A 1 -1.196 1.561 -6.134 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.685 2.493 -7.188 1.00 0.00 N ATOM 0 H1 LYS A 1 2.114 -2.720 -3.405 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.141 -1.555 -2.717 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.523 -1.166 -3.060 1.00 0.00 H new ATOM 0 HA LYS A 1 2.368 -1.991 -5.433 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.127 0.704 -4.106 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.754 0.623 -5.740 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.631 -0.800 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.018 -0.186 -4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.839 2.156 -5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.592 1.285 -7.291 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.723 0.610 -6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.429 1.970 -5.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -2.643 2.817 -6.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.048 3.312 -7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.706 2.001 -8.104 1.00 0.00 H new ATOM 23 N PRO A 2 4.750 -1.208 -6.088 1.00 0.00 N ATOM 24 CA PRO A 2 6.186 -1.142 -6.375 1.00 0.00 C ATOM 25 C PRO A 2 6.779 0.226 -6.056 1.00 0.00 C ATOM 26 O PRO A 2 6.130 1.063 -5.428 1.00 0.00 O ATOM 27 CB PRO A 2 6.261 -1.420 -7.878 1.00 0.00 C ATOM 28 CG PRO A 2 4.932 -1.001 -8.407 1.00 0.00 C ATOM 29 CD PRO A 2 3.941 -1.293 -7.315 1.00 0.00 C ATOM 0 HA PRO A 2 6.755 -1.847 -5.769 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.069 -0.857 -8.345 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.452 -2.475 -8.077 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.930 0.059 -8.663 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.684 -1.549 -9.316 1.00 0.00 H new ATOM 0 HD2 PRO A 2 3.125 -0.570 -7.309 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.492 -2.279 -7.433 1.00 0.00 H new ATOM 37 N ALA A 3 8.014 0.447 -6.493 1.00 0.00 N ATOM 38 CA ALA A 3 8.693 1.715 -6.256 1.00 0.00 C ATOM 39 C ALA A 3 8.413 2.707 -7.380 1.00 0.00 C ATOM 40 O ALA A 3 9.041 3.762 -7.460 1.00 0.00 O ATOM 41 CB ALA A 3 10.190 1.493 -6.107 1.00 0.00 C ATOM 0 H ALA A 3 8.565 -0.236 -7.013 1.00 0.00 H new ATOM 0 HA ALA A 3 8.306 2.138 -5.329 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.684 2.449 -5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.377 0.827 -5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.584 1.044 -7.019 1.00 0.00 H new ATOM 47 N TRP A 4 7.468 2.359 -8.247 1.00 0.00 N ATOM 48 CA TRP A 4 7.106 3.219 -9.368 1.00 0.00 C ATOM 49 C TRP A 4 5.791 3.943 -9.096 1.00 0.00 C ATOM 50 O TRP A 4 5.696 5.160 -9.257 1.00 0.00 O ATOM 51 CB TRP A 4 6.993 2.397 -10.652 1.00 0.00 C ATOM 52 CG TRP A 4 7.715 1.085 -10.583 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.005 0.879 -10.187 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.187 -0.202 -10.921 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.312 -0.458 -10.258 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.213 -1.143 -10.705 1.00 0.00 C ATOM 57 CE3 TRP A 4 5.947 -0.652 -11.382 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.034 -2.504 -10.936 1.00 0.00 C ATOM 59 CZ3 TRP A 4 5.772 -2.003 -11.612 1.00 0.00 C ATOM 60 CH2 TRP A 4 6.810 -2.917 -11.388 1.00 0.00 C ATOM 0 H TRP A 4 6.939 1.488 -8.195 1.00 0.00 H new ATOM 0 HA TRP A 4 7.892 3.965 -9.490 1.00 0.00 H new ATOM 0 HB2 TRP A 4 5.940 2.213 -10.866 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.390 2.979 -11.484 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.685 1.654 -9.865 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.212 -0.873 -10.017 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.140 0.044 -11.555 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.833 -3.210 -10.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.818 -2.361 -11.971 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.641 -3.967 -11.576 1.00 0.00 H new ATOM 71 N CYS A 5 4.779 3.187 -8.684 1.00 0.00 N ATOM 72 CA CYS A 5 3.469 3.757 -8.390 1.00 0.00 C ATOM 73 C CYS A 5 3.405 4.260 -6.950 1.00 0.00 C ATOM 74 O CYS A 5 4.425 4.341 -6.265 1.00 0.00 O ATOM 75 CB CYS A 5 2.373 2.716 -8.627 1.00 0.00 C ATOM 76 SG CYS A 5 2.581 1.753 -10.159 1.00 0.00 S ATOM 0 H CYS A 5 4.841 2.178 -8.546 1.00 0.00 H new ATOM 0 HA CYS A 5 3.309 4.603 -9.059 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.349 2.030 -7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.407 3.221 -8.656 1.00 0.00 H new ATOM 81 N TRP A 6 2.202 4.595 -6.500 1.00 0.00 N ATOM 82 CA TRP A 6 2.005 5.090 -5.142 1.00 0.00 C ATOM 83 C TRP A 6 0.567 4.867 -4.685 1.00 0.00 C ATOM 84 O TRP A 6 0.322 4.489 -3.540 1.00 0.00 O ATOM 85 CB TRP A 6 2.353 6.577 -5.064 1.00 0.00 C ATOM 86 CG TRP A 6 3.123 6.942 -3.831 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.452 7.248 -3.754 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.610 7.038 -2.497 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.796 7.528 -2.454 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.684 7.407 -1.663 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.348 6.850 -1.927 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.531 7.590 -0.292 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.199 7.031 -0.565 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.285 7.399 0.240 1.00 0.00 C ATOM 0 H TRP A 6 1.348 4.533 -7.055 1.00 0.00 H new ATOM 0 HA TRP A 6 2.668 4.534 -4.479 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.936 6.853 -5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.433 7.160 -5.095 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.133 7.267 -4.592 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.729 7.785 -2.130 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.504 6.568 -2.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.367 7.873 0.331 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.229 6.886 -0.113 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.136 7.535 1.301 1.00 0.00 H new ATOM 105 N TYR A 7 -0.379 5.103 -5.587 1.00 0.00 N ATOM 106 CA TYR A 7 -1.793 4.930 -5.275 1.00 0.00 C ATOM 107 C TYR A 7 -2.661 5.239 -6.491 1.00 0.00 C ATOM 108 O TYR A 7 -2.160 5.381 -7.608 1.00 0.00 O ATOM 109 CB TYR A 7 -2.193 5.833 -4.107 1.00 0.00 C ATOM 110 CG TYR A 7 -3.108 5.161 -3.108 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.731 3.984 -2.473 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.350 5.702 -2.801 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.564 3.366 -1.561 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.189 5.092 -1.888 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.791 3.924 -1.271 1.00 0.00 C ATOM 116 OH TYR A 7 -5.625 3.312 -0.363 1.00 0.00 O ATOM 0 H TYR A 7 -0.192 5.415 -6.540 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.952 3.889 -4.993 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.292 6.169 -3.593 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.687 6.722 -4.499 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.770 3.545 -2.696 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.665 6.615 -3.284 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.256 2.451 -1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.151 5.527 -1.659 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.449 3.834 -0.272 1.00 0.00 H new ATOM 126 N THR A 8 -3.967 5.342 -6.267 1.00 0.00 N ATOM 127 CA THR A 8 -4.907 5.633 -7.342 1.00 0.00 C ATOM 128 C THR A 8 -5.242 7.119 -7.392 1.00 0.00 C ATOM 129 O THR A 8 -6.297 7.511 -7.893 1.00 0.00 O ATOM 130 CB THR A 8 -6.211 4.829 -7.182 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.917 3.505 -6.721 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.967 4.756 -8.500 1.00 0.00 C ATOM 0 H THR A 8 -4.398 5.228 -5.350 1.00 0.00 H new ATOM 0 HA THR A 8 -4.422 5.341 -8.273 1.00 0.00 H new ATOM 0 HB THR A 8 -6.838 5.338 -6.449 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.751 3.001 -6.620 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.884 4.183 -8.362 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.215 5.764 -8.834 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.344 4.269 -9.250 1.00 0.00 H new ATOM 140 N LEU A 9 -4.339 7.942 -6.871 1.00 0.00 N ATOM 141 CA LEU A 9 -4.540 9.387 -6.857 1.00 0.00 C ATOM 142 C LEU A 9 -4.624 9.939 -8.276 1.00 0.00 C ATOM 143 O LEU A 9 -5.379 10.873 -8.545 1.00 0.00 O ATOM 144 CB LEU A 9 -3.402 10.072 -6.098 1.00 0.00 C ATOM 145 CG LEU A 9 -3.497 10.040 -4.572 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.301 10.741 -3.947 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.797 10.681 -4.106 1.00 0.00 C ATOM 0 H LEU A 9 -3.461 7.634 -6.453 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.483 9.593 -6.350 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.462 9.605 -6.393 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.354 11.113 -6.417 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.491 8.999 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.387 10.708 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.384 10.239 -4.254 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.274 11.779 -4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.848 10.650 -3.018 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.832 11.718 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.642 10.135 -4.525 1.00 0.00 H new ATOM 159 N ALA A 10 -3.846 9.354 -9.181 1.00 0.00 N ATOM 160 CA ALA A 10 -3.836 9.784 -10.573 1.00 0.00 C ATOM 161 C ALA A 10 -3.296 11.204 -10.705 1.00 0.00 C ATOM 162 O ALA A 10 -4.014 12.115 -11.117 1.00 0.00 O ATOM 163 CB ALA A 10 -5.235 9.693 -11.164 1.00 0.00 C ATOM 0 H ALA A 10 -3.214 8.580 -8.974 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.175 9.118 -11.128 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.212 10.017 -12.204 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.585 8.662 -11.113 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.911 10.334 -10.599 1.00 0.00 H new ATOM 169 N MET A 11 -2.028 11.385 -10.352 1.00 0.00 N ATOM 170 CA MET A 11 -1.392 12.695 -10.432 1.00 0.00 C ATOM 171 C MET A 11 -1.275 13.155 -11.881 1.00 0.00 C ATOM 172 O MET A 11 -1.914 14.126 -12.289 1.00 0.00 O ATOM 173 CB MET A 11 -0.006 12.653 -9.785 1.00 0.00 C ATOM 174 CG MET A 11 -0.041 12.364 -8.293 1.00 0.00 C ATOM 175 SD MET A 11 1.483 11.607 -7.697 1.00 0.00 S ATOM 176 CE MET A 11 0.926 9.938 -7.366 1.00 0.00 C ATOM 0 H MET A 11 -1.421 10.641 -10.008 1.00 0.00 H new ATOM 0 HA MET A 11 -2.016 13.407 -9.892 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.594 11.890 -10.281 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.492 13.608 -9.950 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.217 13.293 -7.751 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.880 11.704 -8.074 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.759 9.344 -6.989 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.131 9.961 -6.621 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.549 9.491 -8.286 1.00 0.00 H new ATOM 186 N CYS A 12 -0.456 12.453 -12.656 1.00 0.00 N ATOM 187 CA CYS A 12 -0.254 12.789 -14.061 1.00 0.00 C ATOM 188 C CYS A 12 -1.590 12.906 -14.789 1.00 0.00 C ATOM 189 O CYS A 12 -2.587 12.311 -14.380 1.00 0.00 O ATOM 190 CB CYS A 12 0.618 11.731 -14.740 1.00 0.00 C ATOM 191 SG CYS A 12 -0.238 10.155 -15.059 1.00 0.00 S ATOM 0 H CYS A 12 0.080 11.647 -12.335 1.00 0.00 H new ATOM 0 HA CYS A 12 0.252 13.753 -14.109 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.985 12.130 -15.685 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.490 11.539 -14.115 1.00 0.00 H new ATOM 196 N GLY A 13 -1.602 13.679 -15.871 1.00 0.00 N ATOM 197 CA GLY A 13 -2.820 13.861 -16.639 1.00 0.00 C ATOM 198 C GLY A 13 -3.602 15.085 -16.205 1.00 0.00 C ATOM 199 O GLY A 13 -4.363 15.653 -16.987 1.00 0.00 O ATOM 0 H GLY A 13 -0.790 14.182 -16.229 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.569 13.950 -17.696 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.448 12.976 -16.534 1.00 0.00 H new ATOM 203 N ALA A 14 -3.416 15.491 -14.953 1.00 0.00 N ATOM 204 CA ALA A 14 -4.109 16.655 -14.416 1.00 0.00 C ATOM 205 C ALA A 14 -3.168 17.850 -14.300 1.00 0.00 C ATOM 206 O ALA A 14 -3.376 18.737 -13.474 1.00 0.00 O ATOM 207 CB ALA A 14 -4.720 16.328 -13.062 1.00 0.00 C ATOM 0 H ALA A 14 -2.791 15.030 -14.292 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.908 16.922 -15.108 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.234 17.207 -12.673 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.432 15.510 -13.172 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.932 16.033 -12.369 1.00 0.00 H new ATOM 213 N GLY A 15 -2.132 17.864 -15.132 1.00 0.00 N ATOM 214 CA GLY A 15 -1.174 18.954 -15.105 1.00 0.00 C ATOM 215 C GLY A 15 0.128 18.565 -14.432 1.00 0.00 C ATOM 216 O GLY A 15 1.151 19.226 -14.615 1.00 0.00 O ATOM 0 H GLY A 15 -1.939 17.140 -15.824 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.969 19.279 -16.125 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.610 19.804 -14.581 1.00 0.00 H new ATOM 220 N TYR A 16 0.090 17.491 -13.651 1.00 0.00 N ATOM 221 CA TYR A 16 1.275 17.018 -12.946 1.00 0.00 C ATOM 222 C TYR A 16 2.398 16.688 -13.925 1.00 0.00 C ATOM 223 O TYR A 16 3.578 16.809 -13.597 1.00 0.00 O ATOM 224 CB TYR A 16 0.936 15.784 -12.108 1.00 0.00 C ATOM 225 CG TYR A 16 0.653 16.097 -10.656 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.609 16.512 -10.247 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.646 15.977 -9.692 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.872 16.800 -8.922 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.392 16.261 -8.364 1.00 0.00 C ATOM 230 CZ TYR A 16 0.131 16.673 -7.985 1.00 0.00 C ATOM 231 OH TYR A 16 -0.127 16.957 -6.663 1.00 0.00 O ATOM 0 H TYR A 16 -0.748 16.932 -13.490 1.00 0.00 H new ATOM 0 HA TYR A 16 1.616 17.816 -12.286 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.066 15.289 -12.540 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.765 15.078 -12.164 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.398 16.611 -10.978 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.634 15.656 -9.986 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.858 17.123 -8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.175 16.161 -7.627 1.00 0.00 H new ATOM 0 HH TYR A 16 0.685 16.816 -6.134 1.00 0.00 H new ATOM 241 N ASP A 17 2.020 16.272 -15.129 1.00 0.00 N ATOM 242 CA ASP A 17 2.993 15.926 -16.158 1.00 0.00 C ATOM 243 C ASP A 17 2.729 16.709 -17.441 1.00 0.00 C ATOM 244 O ASP A 17 1.857 17.577 -17.481 1.00 0.00 O ATOM 245 CB ASP A 17 2.953 14.424 -16.445 1.00 0.00 C ATOM 246 CG ASP A 17 3.333 13.594 -15.235 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.719 13.788 -14.165 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.246 12.750 -15.357 1.00 0.00 O ATOM 0 H ASP A 17 1.047 16.166 -15.416 1.00 0.00 H new ATOM 0 HA ASP A 17 3.984 16.191 -15.789 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.951 14.146 -16.773 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.632 14.196 -17.267 1.00 0.00 H new ATOM 253 N SER A 18 3.487 16.395 -18.486 1.00 0.00 N ATOM 254 CA SER A 18 3.338 17.072 -19.769 1.00 0.00 C ATOM 255 C SER A 18 2.223 16.436 -20.593 1.00 0.00 C ATOM 256 O SER A 18 2.565 15.465 -21.267 1.00 0.00 O ATOM 257 CB SER A 18 4.654 17.028 -20.549 1.00 0.00 C ATOM 258 OG SER A 18 5.601 17.930 -20.004 1.00 0.00 O ATOM 0 H SER A 18 4.211 15.676 -18.470 1.00 0.00 H new ATOM 0 HA SER A 18 3.074 18.112 -19.575 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.058 16.016 -20.529 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.469 17.277 -21.594 1.00 0.00 H new ATOM 263 N GLY A 19 1.087 16.437 -19.876 1.00 0.00 N ATOM 264 CA GLY A 19 0.186 15.299 -19.898 1.00 0.00 C ATOM 265 C GLY A 19 0.857 14.038 -20.406 1.00 0.00 C ATOM 266 O GLY A 19 0.663 13.641 -21.555 1.00 0.00 O ATOM 0 H GLY A 19 0.783 17.210 -19.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.197 15.123 -18.893 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.671 15.530 -20.530 1.00 0.00 H new ATOM 270 N THR A 20 1.651 13.405 -19.548 1.00 0.00 N ATOM 271 CA THR A 20 2.356 12.184 -19.916 1.00 0.00 C ATOM 272 C THR A 20 2.602 11.302 -18.697 1.00 0.00 C ATOM 273 O THR A 20 2.960 11.793 -17.626 1.00 0.00 O ATOM 274 CB THR A 20 3.704 12.495 -20.592 1.00 0.00 C ATOM 275 OG1 THR A 20 4.228 11.313 -21.208 1.00 0.00 O ATOM 276 CG2 THR A 20 4.705 13.032 -19.580 1.00 0.00 C ATOM 0 H THR A 20 1.822 13.718 -18.593 1.00 0.00 H new ATOM 0 HA THR A 20 1.719 11.652 -20.623 1.00 0.00 H new ATOM 0 HB THR A 20 3.536 13.257 -21.353 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.084 11.520 -21.637 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.650 13.245 -20.080 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.316 13.948 -19.134 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.867 12.289 -18.799 1.00 0.00 H new ATOM 284 N CYS A 21 2.410 9.999 -18.867 1.00 0.00 N ATOM 285 CA CYS A 21 2.612 9.048 -17.780 1.00 0.00 C ATOM 286 C CYS A 21 3.479 7.877 -18.236 1.00 0.00 C ATOM 287 O CYS A 21 4.015 7.883 -19.344 1.00 0.00 O ATOM 288 CB CYS A 21 1.265 8.531 -17.270 1.00 0.00 C ATOM 289 SG CYS A 21 0.020 9.834 -17.009 1.00 0.00 S ATOM 0 H CYS A 21 2.115 9.577 -19.747 1.00 0.00 H new ATOM 0 HA CYS A 21 3.126 9.564 -16.969 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.873 7.806 -17.983 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.423 8.001 -16.331 1.00 0.00 H new ATOM 294 N ASP A 22 3.610 6.875 -17.374 1.00 0.00 N ATOM 295 CA ASP A 22 4.410 5.697 -17.688 1.00 0.00 C ATOM 296 C ASP A 22 3.912 4.480 -16.914 1.00 0.00 C ATOM 297 O ASP A 22 3.252 3.604 -17.473 1.00 0.00 O ATOM 298 CB ASP A 22 5.883 5.954 -17.365 1.00 0.00 C ATOM 299 CG ASP A 22 6.731 6.106 -18.613 1.00 0.00 C ATOM 300 OD1 ASP A 22 7.096 5.072 -19.211 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.030 7.258 -18.991 1.00 0.00 O ATOM 0 H ASP A 22 3.173 6.855 -16.453 1.00 0.00 H new ATOM 0 HA ASP A 22 4.310 5.493 -18.754 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.967 6.857 -16.760 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.269 5.130 -16.765 1.00 0.00 H new ATOM 306 N TYR A 23 4.234 4.432 -15.626 1.00 0.00 N ATOM 307 CA TYR A 23 3.823 3.321 -14.776 1.00 0.00 C ATOM 308 C TYR A 23 2.304 3.275 -14.637 1.00 0.00 C ATOM 309 O TYR A 23 1.725 2.220 -14.380 1.00 0.00 O ATOM 310 CB TYR A 23 4.468 3.442 -13.395 1.00 0.00 C ATOM 311 CG TYR A 23 5.938 3.796 -13.442 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.847 2.985 -14.108 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.415 4.944 -12.822 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.190 3.305 -14.153 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.757 5.273 -12.863 1.00 0.00 C ATOM 316 CZ TYR A 23 8.640 4.450 -13.529 1.00 0.00 C ATOM 317 OH TYR A 23 9.977 4.772 -13.573 1.00 0.00 O ATOM 0 H TYR A 23 4.778 5.150 -15.148 1.00 0.00 H new ATOM 0 HA TYR A 23 4.156 2.395 -15.245 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.938 4.202 -12.821 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.347 2.499 -12.863 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.498 2.089 -14.599 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.726 5.590 -12.299 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.884 2.662 -14.674 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.112 6.169 -12.376 1.00 0.00 H new ATOM 0 HH TYR A 23 10.128 5.609 -13.086 1.00 0.00 H new ATOM 327 N MET A 24 1.665 4.427 -14.811 1.00 0.00 N ATOM 328 CA MET A 24 0.213 4.519 -14.707 1.00 0.00 C ATOM 329 C MET A 24 -0.463 3.682 -15.789 1.00 0.00 C ATOM 330 O MET A 24 -1.433 2.973 -15.522 1.00 0.00 O ATOM 331 CB MET A 24 -0.236 5.977 -14.819 1.00 0.00 C ATOM 332 CG MET A 24 0.063 6.802 -13.578 1.00 0.00 C ATOM 333 SD MET A 24 1.717 7.517 -13.601 1.00 0.00 S ATOM 334 CE MET A 24 2.573 6.429 -12.464 1.00 0.00 C ATOM 0 H MET A 24 2.129 5.310 -15.025 1.00 0.00 H new ATOM 0 HA MET A 24 -0.082 4.129 -13.733 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.256 6.435 -15.677 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.308 6.004 -15.014 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.673 7.601 -13.492 1.00 0.00 H new ATOM 0 HG3 MET A 24 -0.045 6.173 -12.694 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.580 6.237 -12.833 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.630 6.900 -11.483 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.030 5.487 -12.383 1.00 0.00 H new ATOM 344 N TYR A 25 0.055 3.770 -17.008 1.00 0.00 N ATOM 345 CA TYR A 25 -0.501 3.022 -18.130 1.00 0.00 C ATOM 346 C TYR A 25 -0.290 1.523 -17.944 1.00 0.00 C ATOM 347 O TYR A 25 -0.849 0.710 -18.680 1.00 0.00 O ATOM 348 CB TYR A 25 0.140 3.480 -19.442 1.00 0.00 C ATOM 349 CG TYR A 25 -0.433 4.772 -19.977 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.434 5.927 -19.204 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.974 4.839 -21.255 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.957 7.110 -19.689 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.498 6.019 -21.748 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.487 7.151 -20.961 1.00 0.00 C ATOM 355 OH TYR A 25 -2.009 8.328 -21.448 1.00 0.00 O ATOM 0 H TYR A 25 0.859 4.351 -17.245 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.573 3.217 -18.169 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.212 3.604 -19.289 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.013 2.698 -20.191 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.019 5.899 -18.207 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.985 3.954 -21.874 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.951 7.998 -19.075 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.914 6.054 -22.744 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.341 8.186 -22.359 1.00 0.00 H new ATOM 365 N SER A 26 0.521 1.165 -16.954 1.00 0.00 N ATOM 366 CA SER A 26 0.809 -0.237 -16.671 1.00 0.00 C ATOM 367 C SER A 26 -0.250 -0.834 -15.750 1.00 0.00 C ATOM 368 O SER A 26 0.029 -1.750 -14.975 1.00 0.00 O ATOM 369 CB SER A 26 2.193 -0.376 -16.033 1.00 0.00 C ATOM 370 OG SER A 26 2.737 -1.663 -16.270 1.00 0.00 O ATOM 0 H SER A 26 0.990 1.826 -16.334 1.00 0.00 H new ATOM 0 HA SER A 26 0.795 -0.783 -17.614 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.861 0.385 -16.437 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.121 -0.200 -14.960 1.00 0.00 H new ATOM 0 HG SER A 26 2.138 -2.345 -15.899 1.00 0.00 H new ATOM 376 N HIS A 27 -1.468 -0.309 -15.840 1.00 0.00 N ATOM 377 CA HIS A 27 -2.571 -0.790 -15.016 1.00 0.00 C ATOM 378 C HIS A 27 -2.209 -0.730 -13.535 1.00 0.00 C ATOM 379 O HIS A 27 -2.322 -1.724 -12.817 1.00 0.00 O ATOM 380 CB HIS A 27 -2.940 -2.221 -15.405 1.00 0.00 C ATOM 381 CG HIS A 27 -3.882 -2.302 -16.567 1.00 0.00 C ATOM 382 ND1 HIS A 27 -3.968 -3.404 -17.391 1.00 0.00 N ATOM 383 CD2 HIS A 27 -4.784 -1.410 -17.039 1.00 0.00 C ATOM 384 CE1 HIS A 27 -4.880 -3.185 -18.321 1.00 0.00 C ATOM 385 NE2 HIS A 27 -5.391 -1.982 -18.130 1.00 0.00 N ATOM 0 H HIS A 27 -1.716 0.450 -16.475 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.430 -0.142 -15.189 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.030 -2.769 -15.647 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.392 -2.717 -14.546 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.988 -0.430 -16.633 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.160 -3.873 -19.105 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -6.118 -1.549 -18.700 1.00 0.00 H new ATOM 393 N CYS A 28 -1.773 0.441 -13.084 1.00 0.00 N ATOM 394 CA CYS A 28 -1.392 0.631 -11.689 1.00 0.00 C ATOM 395 C CYS A 28 -2.297 1.657 -11.014 1.00 0.00 C ATOM 396 O CYS A 28 -2.372 1.722 -9.786 1.00 0.00 O ATOM 397 CB CYS A 28 0.067 1.080 -11.594 1.00 0.00 C ATOM 398 SG CYS A 28 0.956 0.415 -10.149 1.00 0.00 S ATOM 0 H CYS A 28 -1.675 1.274 -13.665 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.505 -0.323 -11.173 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.590 0.775 -12.501 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.099 2.169 -11.558 1.00 0.00 H new ATOM 403 N PHE A 29 -2.983 2.457 -11.823 1.00 0.00 N ATOM 404 CA PHE A 29 -3.883 3.481 -11.305 1.00 0.00 C ATOM 405 C PHE A 29 -5.321 3.211 -11.738 1.00 0.00 C ATOM 406 O PHE A 29 -6.269 3.641 -11.082 1.00 0.00 O ATOM 407 CB PHE A 29 -3.445 4.865 -11.785 1.00 0.00 C ATOM 408 CG PHE A 29 -2.285 5.428 -11.015 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.100 4.718 -10.903 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.379 6.667 -10.401 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.031 5.233 -10.195 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.313 7.187 -9.692 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.138 6.469 -9.588 1.00 0.00 C ATOM 0 H PHE A 29 -2.933 2.416 -12.841 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.839 3.451 -10.216 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.176 4.807 -12.840 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.289 5.551 -11.708 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.011 3.751 -11.375 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.296 7.233 -10.478 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.887 4.670 -10.116 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.399 8.154 -9.219 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.696 6.873 -9.033 1.00 0.00 H new ATOM 423 N GLY A 30 -5.474 2.496 -12.848 1.00 0.00 N ATOM 424 CA GLY A 30 -6.799 2.182 -13.351 1.00 0.00 C ATOM 425 C GLY A 30 -7.371 3.291 -14.212 1.00 0.00 C ATOM 426 O GLY A 30 -8.585 3.488 -14.257 1.00 0.00 O ATOM 0 H GLY A 30 -4.705 2.129 -13.408 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.755 1.261 -13.933 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.468 1.997 -12.511 1.00 0.00 H new ATOM 430 N VAL A 31 -6.494 4.019 -14.896 1.00 0.00 N ATOM 431 CA VAL A 31 -6.918 5.115 -15.759 1.00 0.00 C ATOM 432 C VAL A 31 -6.897 4.699 -17.226 1.00 0.00 C ATOM 433 O VAL A 31 -7.715 5.157 -18.024 1.00 0.00 O ATOM 434 CB VAL A 31 -6.021 6.353 -15.575 1.00 0.00 C ATOM 435 CG1 VAL A 31 -6.178 6.923 -14.174 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.567 6.004 -15.858 1.00 0.00 C ATOM 0 H VAL A 31 -5.485 3.869 -14.869 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.938 5.369 -15.471 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.333 7.116 -16.288 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.536 7.797 -14.063 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -7.217 7.212 -14.013 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.894 6.169 -13.440 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.947 6.890 -15.723 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.240 5.224 -15.170 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.471 5.647 -16.883 1.00 0.00 H new ATOM 446 N LYS A 32 -5.957 3.827 -17.574 1.00 0.00 N ATOM 447 CA LYS A 32 -5.829 3.346 -18.945 1.00 0.00 C ATOM 448 C LYS A 32 -7.166 2.831 -19.468 1.00 0.00 C ATOM 449 O LYS A 32 -7.967 2.277 -18.714 1.00 0.00 O ATOM 450 CB LYS A 32 -4.777 2.237 -19.022 1.00 0.00 C ATOM 451 CG LYS A 32 -4.782 1.486 -20.342 1.00 0.00 C ATOM 452 CD LYS A 32 -3.410 0.915 -20.663 1.00 0.00 C ATOM 453 CE LYS A 32 -2.540 1.930 -21.388 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.654 1.283 -22.395 1.00 0.00 N ATOM 0 H LYS A 32 -5.272 3.439 -16.925 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.513 4.182 -19.569 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.790 2.672 -18.865 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.947 1.530 -18.210 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -5.513 0.678 -20.300 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.095 2.157 -21.142 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.918 0.606 -19.741 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.521 0.023 -21.280 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.175 2.665 -21.882 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.931 2.470 -20.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.077 2.008 -22.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.030 0.600 -21.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.235 0.789 -23.102 1.00 0.00 H new ATOM 468 N HIS A 33 -7.401 3.015 -20.763 1.00 0.00 N ATOM 469 CA HIS A 33 -8.640 2.567 -21.387 1.00 0.00 C ATOM 470 C HIS A 33 -8.358 1.539 -22.479 1.00 0.00 C ATOM 471 O HIS A 33 -9.061 0.536 -22.598 1.00 0.00 O ATOM 472 CB HIS A 33 -9.400 3.756 -21.974 1.00 0.00 C ATOM 473 CG HIS A 33 -10.212 4.506 -20.962 1.00 0.00 C ATOM 474 ND1 HIS A 33 -11.177 3.910 -20.179 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.195 5.812 -20.606 1.00 0.00 C ATOM 476 CE1 HIS A 33 -11.721 4.816 -19.387 1.00 0.00 C ATOM 477 NE2 HIS A 33 -11.142 5.979 -19.626 1.00 0.00 N ATOM 0 H HIS A 33 -6.749 3.472 -21.401 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.254 2.096 -20.619 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -8.688 4.440 -22.436 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.059 3.400 -22.766 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.556 6.580 -21.016 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -12.505 4.637 -18.667 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -11.363 6.858 -19.158 1.00 0.00 H new ATOM 485 N SER A 34 -7.326 1.798 -23.276 1.00 0.00 N ATOM 486 CA SER A 34 -6.954 0.898 -24.361 1.00 0.00 C ATOM 487 C SER A 34 -5.952 -0.147 -23.881 1.00 0.00 C ATOM 488 O SER A 34 -5.259 0.053 -22.884 1.00 0.00 O ATOM 489 CB SER A 34 -6.362 1.691 -25.528 1.00 0.00 C ATOM 490 OG SER A 34 -6.978 2.961 -25.647 1.00 0.00 O ATOM 0 H SER A 34 -6.733 2.624 -23.191 1.00 0.00 H new ATOM 0 HA SER A 34 -7.854 0.384 -24.699 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.289 1.816 -25.379 1.00 0.00 H new ATOM 0 HB3 SER A 34 -6.492 1.132 -26.455 1.00 0.00 H new ATOM 0 HG SER A 34 -6.581 3.448 -26.399 1.00 0.00 H new ATOM 496 N SER A 35 -5.882 -1.264 -24.599 1.00 0.00 N ATOM 497 CA SER A 35 -4.968 -2.344 -24.245 1.00 0.00 C ATOM 498 C SER A 35 -3.569 -2.072 -24.790 1.00 0.00 C ATOM 499 O SER A 35 -2.571 -2.503 -24.213 1.00 0.00 O ATOM 500 CB SER A 35 -5.487 -3.677 -24.786 1.00 0.00 C ATOM 501 OG SER A 35 -4.765 -4.766 -24.237 1.00 0.00 O ATOM 0 H SER A 35 -6.447 -1.444 -25.429 1.00 0.00 H new ATOM 0 HA SER A 35 -4.912 -2.398 -23.158 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.546 -3.782 -24.549 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.401 -3.690 -25.873 1.00 0.00 H new ATOM 0 HG SER A 35 -5.117 -5.607 -24.597 1.00 0.00 H new ATOM 507 N GLY A 36 -3.504 -1.352 -25.906 1.00 0.00 N ATOM 508 CA GLY A 36 -2.224 -1.034 -26.510 1.00 0.00 C ATOM 509 C GLY A 36 -1.608 -2.222 -27.222 1.00 0.00 C ATOM 510 O GLY A 36 -2.233 -2.824 -28.094 1.00 0.00 O ATOM 0 H GLY A 36 -4.315 -0.983 -26.402 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.353 -0.216 -27.219 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.539 -0.682 -25.739 1.00 0.00 H new ATOM 514 N GLY A 37 -0.377 -2.560 -26.850 1.00 0.00 N ATOM 515 CA GLY A 37 0.304 -3.681 -27.471 1.00 0.00 C ATOM 516 C GLY A 37 0.114 -4.973 -26.700 1.00 0.00 C ATOM 517 O GLY A 37 -0.859 -5.694 -26.914 1.00 0.00 O ATOM 0 H GLY A 37 0.161 -2.078 -26.130 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.067 -3.810 -28.488 1.00 0.00 H new ATOM 0 HA3 GLY A 37 1.369 -3.459 -27.546 1.00 0.00 H new ATOM 521 N GLY A 38 1.049 -5.267 -25.801 1.00 0.00 N ATOM 522 CA GLY A 38 0.963 -6.481 -25.012 1.00 0.00 C ATOM 523 C GLY A 38 1.827 -6.427 -23.768 1.00 0.00 C ATOM 524 O GLY A 38 2.958 -5.944 -23.810 1.00 0.00 O ATOM 0 H GLY A 38 1.864 -4.686 -25.606 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -0.074 -6.650 -24.723 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.266 -7.331 -25.624 1.00 0.00 H new ATOM 528 N GLY A 39 1.294 -6.924 -22.656 1.00 0.00 N ATOM 529 CA GLY A 39 2.038 -6.918 -21.410 1.00 0.00 C ATOM 530 C GLY A 39 1.219 -7.435 -20.244 1.00 0.00 C ATOM 531 O GLY A 39 1.327 -6.927 -19.128 1.00 0.00 O ATOM 0 H GLY A 39 0.360 -7.331 -22.596 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.933 -7.530 -21.522 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.371 -5.903 -21.194 1.00 0.00 H new ATOM 535 N SER A 40 0.397 -8.447 -20.502 1.00 0.00 N ATOM 536 CA SER A 40 -0.447 -9.030 -19.466 1.00 0.00 C ATOM 537 C SER A 40 0.363 -9.948 -18.556 1.00 0.00 C ATOM 538 O SER A 40 1.345 -10.555 -18.985 1.00 0.00 O ATOM 539 CB SER A 40 -1.602 -9.809 -20.098 1.00 0.00 C ATOM 540 OG SER A 40 -2.440 -8.954 -20.857 1.00 0.00 O ATOM 0 H SER A 40 0.298 -8.880 -21.420 1.00 0.00 H new ATOM 0 HA SER A 40 -0.853 -8.217 -18.863 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.206 -10.597 -20.738 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.186 -10.296 -19.317 1.00 0.00 H new ATOM 0 HG SER A 40 -3.169 -9.477 -21.252 1.00 0.00 H new ATOM 546 N TYR A 41 -0.054 -10.043 -17.299 1.00 0.00 N ATOM 547 CA TYR A 41 0.634 -10.885 -16.327 1.00 0.00 C ATOM 548 C TYR A 41 -0.366 -11.662 -15.475 1.00 0.00 C ATOM 549 O TYR A 41 -1.539 -11.298 -15.387 1.00 0.00 O ATOM 550 CB TYR A 41 1.533 -10.034 -15.429 1.00 0.00 C ATOM 551 CG TYR A 41 2.751 -10.770 -14.920 1.00 0.00 C ATOM 552 CD1 TYR A 41 2.711 -11.476 -13.724 1.00 0.00 C ATOM 553 CD2 TYR A 41 3.943 -10.758 -15.634 1.00 0.00 C ATOM 554 CE1 TYR A 41 3.821 -12.149 -13.254 1.00 0.00 C ATOM 555 CE2 TYR A 41 5.059 -11.430 -15.172 1.00 0.00 C ATOM 556 CZ TYR A 41 4.993 -12.124 -13.982 1.00 0.00 C ATOM 557 OH TYR A 41 6.102 -12.793 -13.518 1.00 0.00 O ATOM 0 H TYR A 41 -0.865 -9.548 -16.929 1.00 0.00 H new ATOM 0 HA TYR A 41 1.250 -11.599 -16.874 1.00 0.00 H new ATOM 0 HB2 TYR A 41 1.857 -9.153 -15.983 1.00 0.00 H new ATOM 0 HB3 TYR A 41 0.951 -9.679 -14.578 1.00 0.00 H new ATOM 0 HD1 TYR A 41 1.795 -11.499 -13.152 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.998 -10.214 -16.566 1.00 0.00 H new ATOM 0 HE1 TYR A 41 3.772 -12.692 -12.322 1.00 0.00 H new ATOM 0 HE2 TYR A 41 5.978 -11.412 -15.740 1.00 0.00 H new ATOM 0 HH TYR A 41 6.843 -12.676 -14.149 1.00 0.00 H new ATOM 567 N HIS A 42 0.109 -12.734 -14.848 1.00 0.00 N ATOM 568 CA HIS A 42 -0.742 -13.562 -14.001 1.00 0.00 C ATOM 569 C HIS A 42 -0.632 -13.138 -12.540 1.00 0.00 C ATOM 570 O HIS A 42 -0.619 -13.977 -11.638 1.00 0.00 O ATOM 571 CB HIS A 42 -0.361 -15.036 -14.146 1.00 0.00 C ATOM 572 CG HIS A 42 -0.915 -15.678 -15.381 1.00 0.00 C ATOM 573 ND1 HIS A 42 -1.107 -14.995 -16.563 1.00 0.00 N ATOM 574 CD2 HIS A 42 -1.317 -16.950 -15.613 1.00 0.00 C ATOM 575 CE1 HIS A 42 -1.605 -15.819 -17.469 1.00 0.00 C ATOM 576 NE2 HIS A 42 -1.741 -17.011 -16.918 1.00 0.00 N ATOM 0 H HIS A 42 1.077 -13.049 -14.910 1.00 0.00 H new ATOM 0 HA HIS A 42 -1.775 -13.427 -14.323 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.725 -15.123 -14.157 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.715 -15.582 -13.272 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.306 -17.765 -14.904 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -1.858 -15.561 -18.487 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -2.102 -17.842 -17.386 1.00 0.00 H new ATOM 584 N CYS A 43 -0.552 -11.831 -12.312 1.00 0.00 N ATOM 585 CA CYS A 43 -0.441 -11.295 -10.961 1.00 0.00 C ATOM 586 C CYS A 43 -1.677 -10.477 -10.598 1.00 0.00 C ATOM 587 O CYS A 43 -1.855 -10.142 -9.428 1.00 0.00 O ATOM 588 CB CYS A 43 0.813 -10.428 -10.835 1.00 0.00 C ATOM 589 SG CYS A 43 2.301 -11.343 -10.320 1.00 0.00 S ATOM 0 H CYS A 43 -0.562 -11.123 -13.046 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.365 -12.134 -10.269 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.008 -9.949 -11.794 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.621 -9.633 -10.115 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 6.224 19.097 -20.458 1.00 0.00 C HETATM 596 C2 NAG A 101 6.503 20.186 -19.421 1.00 0.00 C HETATM 597 C3 NAG A 101 7.037 21.433 -20.133 1.00 0.00 C HETATM 598 C4 NAG A 101 8.238 21.028 -20.996 1.00 0.00 C HETATM 599 C5 NAG A 101 7.827 19.875 -21.914 1.00 0.00 C HETATM 600 C6 NAG A 101 9.012 19.486 -22.801 1.00 0.00 C HETATM 601 C7 NAG A 101 4.930 19.857 -17.589 1.00 0.00 C HETATM 602 C8 NAG A 101 3.656 20.200 -16.862 1.00 0.00 C HETATM 603 N2 NAG A 101 5.265 20.520 -18.714 1.00 0.00 N HETATM 604 O3 NAG A 101 7.446 22.407 -19.172 1.00 0.00 O HETATM 605 O4 NAG A 101 8.660 22.140 -21.786 1.00 0.00 O HETATM 606 O5 NAG A 101 7.432 18.751 -21.131 1.00 0.00 O HETATM 607 O6 NAG A 101 8.629 18.413 -23.664 1.00 0.00 O HETATM 608 O7 NAG A 101 5.655 18.984 -17.162 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.993 17.830 -23.199 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.625 22.079 -21.948 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.788 23.200 -19.635 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.656 21.255 -19.073 1.00 0.00 H new HETATM 0 H83 NAG A 101 3.684 21.245 -16.553 1.00 0.00 H new HETATM 0 H82 NAG A 101 2.805 20.040 -17.524 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.556 19.564 -15.983 1.00 0.00 H new HETATM 0 H62 NAG A 101 9.335 20.344 -23.391 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.859 19.186 -22.184 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.990 20.191 -22.537 1.00 0.00 H new HETATM 0 H4 NAG A 101 9.061 20.713 -20.354 1.00 0.00 H new HETATM 0 H3 NAG A 101 6.254 21.863 -20.757 1.00 0.00 H new HETATM 0 H2 NAG A 101 7.241 19.827 -18.704 1.00 0.00 H new HETATM 623 C1 NAG A 102 3.152 -10.553 -8.706 1.00 0.00 C HETATM 624 C2 NAG A 102 3.838 -9.569 -7.758 1.00 0.00 C HETATM 625 C3 NAG A 102 4.496 -10.349 -6.615 1.00 0.00 C HETATM 626 C4 NAG A 102 3.441 -11.253 -5.968 1.00 0.00 C HETATM 627 C5 NAG A 102 2.785 -12.111 -7.053 1.00 0.00 C HETATM 628 C6 NAG A 102 1.753 -13.040 -6.409 1.00 0.00 C HETATM 629 C7 NAG A 102 4.540 -7.654 -9.092 1.00 0.00 C HETATM 630 C8 NAG A 102 5.591 -6.879 -9.842 1.00 0.00 C HETATM 631 N2 NAG A 102 4.860 -8.815 -8.488 1.00 0.00 N HETATM 632 O3 NAG A 102 5.012 -9.442 -5.640 1.00 0.00 O HETATM 633 O4 NAG A 102 4.062 -12.101 -5.000 1.00 0.00 O HETATM 634 O5 NAG A 102 2.139 -11.271 -8.007 1.00 0.00 O HETATM 635 O6 NAG A 102 1.143 -13.846 -7.419 1.00 0.00 O HETATM 636 O7 NAG A 102 3.404 -7.233 -9.030 1.00 0.00 O HETATM 0 HO6 NAG A 102 1.057 -13.326 -8.245 1.00 0.00 H new HETATM 0 HO4 NAG A 102 3.422 -12.306 -4.287 1.00 0.00 H new HETATM 0 HO3 NAG A 102 5.430 -9.947 -4.912 1.00 0.00 H new HETATM 0 HN2 NAG A 102 5.815 -9.169 -8.539 1.00 0.00 H new HETATM 0 H83 NAG A 102 6.398 -6.607 -9.161 1.00 0.00 H new HETATM 0 H82 NAG A 102 5.989 -7.494 -10.649 1.00 0.00 H new HETATM 0 H81 NAG A 102 5.148 -5.975 -10.259 1.00 0.00 H new HETATM 0 H62 NAG A 102 2.233 -13.674 -5.664 1.00 0.00 H new HETATM 0 H61 NAG A 102 0.995 -12.454 -5.889 1.00 0.00 H new HETATM 0 H5 NAG A 102 3.549 -12.704 -7.556 1.00 0.00 H new HETATM 0 H4 NAG A 102 2.686 -10.640 -5.475 1.00 0.00 H new HETATM 0 H3 NAG A 102 5.317 -10.951 -7.005 1.00 0.00 H new HETATM 0 H2 NAG A 102 3.101 -8.876 -7.353 1.00 0.00 H new