USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot -125:sc= -0.141 USER MOD Set 1.2: A 27 MET CE :methyl 159:sc= -1.55 (180deg=-2.33!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0957 (180deg=-0.0957) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 18:sc= 1.03 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0177 USER MOD Single : A 13 THR OG1 : rot 5:sc= 0.605 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= 0.583 (180deg=-1.29) USER MOD Single : A 29 ASN : amide:sc= -2.52! C(o=-2.5!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.733 7.746 0.760 1.00 0.00 N ATOM 2 CA GLY A 1 2.812 8.600 0.033 1.00 0.00 C ATOM 3 C GLY A 1 2.809 8.336 -1.462 1.00 0.00 C ATOM 4 O GLY A 1 1.904 8.774 -2.167 1.00 0.00 O ATOM 0 H2 GLY A 1 3.690 7.973 1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.805 8.454 0.424 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.075 9.643 0.211 1.00 0.00 H new ATOM 8 N LEU A 2 3.817 7.626 -1.955 1.00 0.00 N ATOM 9 CA LEU A 2 3.903 7.323 -3.376 1.00 0.00 C ATOM 10 C LEU A 2 3.283 5.966 -3.681 1.00 0.00 C ATOM 11 O LEU A 2 3.760 4.936 -3.201 1.00 0.00 O ATOM 12 CB LEU A 2 5.356 7.354 -3.858 1.00 0.00 C ATOM 13 CG LEU A 2 5.975 8.747 -4.004 1.00 0.00 C ATOM 14 CD1 LEU A 2 5.024 9.688 -4.729 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.373 9.318 -2.649 1.00 0.00 C ATOM 0 H LEU A 2 4.582 7.252 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 2 3.344 8.091 -3.910 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.964 6.777 -3.161 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.411 6.849 -4.822 1.00 0.00 H new ATOM 0 HG LEU A 2 6.880 8.649 -4.603 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.485 10.671 -4.821 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.809 9.294 -5.722 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.096 9.774 -4.164 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.809 10.307 -2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.491 9.395 -2.013 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.104 8.661 -2.178 1.00 0.00 H new ATOM 27 N PRO A 3 2.212 5.935 -4.486 1.00 0.00 N ATOM 28 CA PRO A 3 1.530 4.693 -4.854 1.00 0.00 C ATOM 29 C PRO A 3 2.271 3.923 -5.946 1.00 0.00 C ATOM 30 O PRO A 3 1.660 3.369 -6.860 1.00 0.00 O ATOM 31 CB PRO A 3 0.174 5.182 -5.360 1.00 0.00 C ATOM 32 CG PRO A 3 0.448 6.537 -5.920 1.00 0.00 C ATOM 33 CD PRO A 3 1.575 7.116 -5.101 1.00 0.00 C ATOM 0 HA PRO A 3 1.464 3.995 -4.019 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.230 4.513 -6.120 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.558 5.227 -4.553 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.725 6.474 -6.972 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.439 7.168 -5.861 1.00 0.00 H new ATOM 0 HD2 PRO A 3 2.278 7.670 -5.724 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.204 7.809 -4.345 1.00 0.00 H new ATOM 41 N THR A 4 3.588 3.894 -5.840 1.00 0.00 N ATOM 42 CA THR A 4 4.427 3.210 -6.808 1.00 0.00 C ATOM 43 C THR A 4 4.594 1.733 -6.459 1.00 0.00 C ATOM 44 O THR A 4 5.556 1.089 -6.874 1.00 0.00 O ATOM 45 CB THR A 4 5.805 3.888 -6.877 1.00 0.00 C ATOM 46 OG1 THR A 4 6.412 3.887 -5.579 1.00 0.00 O ATOM 47 CG2 THR A 4 5.660 5.321 -7.363 1.00 0.00 C ATOM 0 H THR A 4 4.104 4.342 -5.083 1.00 0.00 H new ATOM 0 HA THR A 4 3.938 3.273 -7.780 1.00 0.00 H new ATOM 0 HB THR A 4 6.433 3.334 -7.575 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.291 4.318 -5.628 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.642 5.791 -7.408 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.210 5.325 -8.356 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.023 5.876 -6.674 1.00 0.00 H new ATOM 55 N CYS A 5 3.652 1.209 -5.692 1.00 0.00 N ATOM 56 CA CYS A 5 3.687 -0.186 -5.282 1.00 0.00 C ATOM 57 C CYS A 5 2.965 -1.065 -6.292 1.00 0.00 C ATOM 58 O CYS A 5 3.341 -2.214 -6.510 1.00 0.00 O ATOM 59 CB CYS A 5 3.045 -0.344 -3.905 1.00 0.00 C ATOM 60 SG CYS A 5 3.851 0.630 -2.598 1.00 0.00 S ATOM 0 H CYS A 5 2.850 1.731 -5.339 1.00 0.00 H new ATOM 0 HA CYS A 5 4.729 -0.501 -5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.997 -0.051 -3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.066 -1.397 -3.624 1.00 0.00 H new ATOM 65 N GLY A 6 1.912 -0.518 -6.889 1.00 0.00 N ATOM 66 CA GLY A 6 1.134 -1.270 -7.853 1.00 0.00 C ATOM 67 C GLY A 6 0.345 -2.366 -7.173 1.00 0.00 C ATOM 68 O GLY A 6 0.219 -3.474 -7.688 1.00 0.00 O ATOM 0 H GLY A 6 1.584 0.433 -6.722 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.454 -0.600 -8.379 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.797 -1.704 -8.602 1.00 0.00 H new ATOM 72 N GLU A 7 -0.176 -2.043 -5.997 1.00 0.00 N ATOM 73 CA GLU A 7 -0.946 -2.988 -5.212 1.00 0.00 C ATOM 74 C GLU A 7 -2.135 -2.290 -4.575 1.00 0.00 C ATOM 75 O GLU A 7 -2.089 -1.087 -4.301 1.00 0.00 O ATOM 76 CB GLU A 7 -0.076 -3.597 -4.114 1.00 0.00 C ATOM 77 CG GLU A 7 -0.695 -4.821 -3.459 1.00 0.00 C ATOM 78 CD GLU A 7 0.029 -5.248 -2.200 1.00 0.00 C ATOM 79 OE1 GLU A 7 1.023 -4.595 -1.824 1.00 0.00 O ATOM 80 OE2 GLU A 7 -0.399 -6.236 -1.578 1.00 0.00 O ATOM 0 H GLU A 7 -0.076 -1.124 -5.566 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.299 -3.779 -5.874 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.890 -3.871 -4.537 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.113 -2.842 -3.350 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.737 -4.610 -3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.693 -5.647 -4.170 1.00 0.00 H new ATOM 87 N THR A 8 -3.187 -3.048 -4.326 1.00 0.00 N ATOM 88 CA THR A 8 -4.377 -2.514 -3.703 1.00 0.00 C ATOM 89 C THR A 8 -4.735 -3.348 -2.473 1.00 0.00 C ATOM 90 O THR A 8 -5.064 -4.530 -2.572 1.00 0.00 O ATOM 91 CB THR A 8 -5.566 -2.456 -4.698 1.00 0.00 C ATOM 92 OG1 THR A 8 -6.762 -2.042 -4.025 1.00 0.00 O ATOM 93 CG2 THR A 8 -5.797 -3.799 -5.379 1.00 0.00 C ATOM 0 H THR A 8 -3.238 -4.042 -4.549 1.00 0.00 H new ATOM 0 HA THR A 8 -4.170 -1.490 -3.391 1.00 0.00 H new ATOM 0 HB THR A 8 -5.312 -1.726 -5.467 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.528 -1.621 -3.172 1.00 0.00 H new ATOM 0 HG21 THR A 8 -6.638 -3.718 -6.068 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.902 -4.086 -5.931 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.017 -4.556 -4.626 1.00 0.00 H new ATOM 101 N CYS A 9 -4.655 -2.726 -1.309 1.00 0.00 N ATOM 102 CA CYS A 9 -4.959 -3.406 -0.066 1.00 0.00 C ATOM 103 C CYS A 9 -6.431 -3.282 0.282 1.00 0.00 C ATOM 104 O CYS A 9 -6.781 -2.746 1.327 1.00 0.00 O ATOM 105 CB CYS A 9 -4.102 -2.866 1.079 1.00 0.00 C ATOM 106 SG CYS A 9 -4.131 -1.053 1.273 1.00 0.00 S ATOM 0 H CYS A 9 -4.381 -1.749 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.726 -4.461 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.438 -3.322 2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -3.071 -3.183 0.922 1.00 0.00 H new ATOM 111 N THR A 10 -7.288 -3.794 -0.589 1.00 0.00 N ATOM 112 CA THR A 10 -8.723 -3.756 -0.361 1.00 0.00 C ATOM 113 C THR A 10 -9.071 -4.439 0.959 1.00 0.00 C ATOM 114 O THR A 10 -9.967 -4.006 1.683 1.00 0.00 O ATOM 115 CB THR A 10 -9.473 -4.437 -1.516 1.00 0.00 C ATOM 116 OG1 THR A 10 -8.735 -5.586 -1.959 1.00 0.00 O ATOM 117 CG2 THR A 10 -9.672 -3.473 -2.675 1.00 0.00 C ATOM 0 H THR A 10 -7.012 -4.242 -1.463 1.00 0.00 H new ATOM 0 HA THR A 10 -9.032 -2.712 -0.311 1.00 0.00 H new ATOM 0 HB THR A 10 -10.454 -4.749 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.216 -6.020 -2.694 1.00 0.00 H new ATOM 0 HG21 THR A 10 -10.205 -3.978 -3.481 1.00 0.00 H new ATOM 0 HG22 THR A 10 -10.252 -2.614 -2.338 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.701 -3.135 -3.038 1.00 0.00 H new ATOM 125 N LEU A 11 -8.334 -5.504 1.263 1.00 0.00 N ATOM 126 CA LEU A 11 -8.525 -6.259 2.494 1.00 0.00 C ATOM 127 C LEU A 11 -7.811 -5.585 3.666 1.00 0.00 C ATOM 128 O LEU A 11 -8.117 -5.852 4.825 1.00 0.00 O ATOM 129 CB LEU A 11 -8.008 -7.690 2.322 1.00 0.00 C ATOM 130 CG LEU A 11 -8.691 -8.503 1.219 1.00 0.00 C ATOM 131 CD1 LEU A 11 -8.056 -9.879 1.100 1.00 0.00 C ATOM 132 CD2 LEU A 11 -10.183 -8.628 1.492 1.00 0.00 C ATOM 0 H LEU A 11 -7.591 -5.865 0.665 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.593 -6.287 2.712 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.939 -7.650 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.128 -8.218 3.268 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.557 -7.978 0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.554 -10.443 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.999 -9.772 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.159 -10.410 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.651 -9.209 0.697 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.337 -9.130 2.447 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.631 -7.635 1.527 1.00 0.00 H new ATOM 144 N GLY A 12 -6.853 -4.716 3.353 1.00 0.00 N ATOM 145 CA GLY A 12 -6.111 -4.023 4.389 1.00 0.00 C ATOM 146 C GLY A 12 -4.762 -4.662 4.646 1.00 0.00 C ATOM 147 O GLY A 12 -4.328 -4.790 5.788 1.00 0.00 O ATOM 0 H GLY A 12 -6.578 -4.480 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.969 -2.982 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.692 -4.020 5.311 1.00 0.00 H new ATOM 151 N THR A 13 -4.099 -5.070 3.574 1.00 0.00 N ATOM 152 CA THR A 13 -2.794 -5.706 3.666 1.00 0.00 C ATOM 153 C THR A 13 -2.038 -5.568 2.349 1.00 0.00 C ATOM 154 O THR A 13 -2.594 -5.832 1.286 1.00 0.00 O ATOM 155 CB THR A 13 -2.936 -7.208 4.010 1.00 0.00 C ATOM 156 OG1 THR A 13 -3.459 -7.363 5.334 1.00 0.00 O ATOM 157 CG2 THR A 13 -1.602 -7.936 3.893 1.00 0.00 C ATOM 0 H THR A 13 -4.448 -4.970 2.621 1.00 0.00 H new ATOM 0 HA THR A 13 -2.238 -5.207 4.460 1.00 0.00 H new ATOM 0 HB THR A 13 -3.627 -7.650 3.292 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.683 -6.483 5.702 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.739 -8.988 4.142 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.229 -7.850 2.873 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.883 -7.491 4.581 1.00 0.00 H new ATOM 165 N CYS A 14 -0.775 -5.166 2.431 1.00 0.00 N ATOM 166 CA CYS A 14 0.056 -5.020 1.248 1.00 0.00 C ATOM 167 C CYS A 14 1.221 -5.993 1.334 1.00 0.00 C ATOM 168 O CYS A 14 2.010 -5.942 2.280 1.00 0.00 O ATOM 169 CB CYS A 14 0.575 -3.587 1.125 1.00 0.00 C ATOM 170 SG CYS A 14 -0.734 -2.321 1.183 1.00 0.00 S ATOM 0 H CYS A 14 -0.306 -4.936 3.307 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.542 -5.240 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.286 -3.398 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.121 -3.488 0.187 1.00 0.00 H new ATOM 175 N TYR A 15 1.318 -6.886 0.361 1.00 0.00 N ATOM 176 CA TYR A 15 2.386 -7.872 0.345 1.00 0.00 C ATOM 177 C TYR A 15 3.674 -7.279 -0.213 1.00 0.00 C ATOM 178 O TYR A 15 4.761 -7.806 0.033 1.00 0.00 O ATOM 179 CB TYR A 15 1.970 -9.137 -0.425 1.00 0.00 C ATOM 180 CG TYR A 15 1.600 -8.915 -1.876 1.00 0.00 C ATOM 181 CD1 TYR A 15 2.560 -8.574 -2.820 1.00 0.00 C ATOM 182 CD2 TYR A 15 0.287 -9.070 -2.302 1.00 0.00 C ATOM 183 CE1 TYR A 15 2.227 -8.385 -4.143 1.00 0.00 C ATOM 184 CE2 TYR A 15 -0.057 -8.885 -3.629 1.00 0.00 C ATOM 185 CZ TYR A 15 0.916 -8.541 -4.544 1.00 0.00 C ATOM 186 OH TYR A 15 0.578 -8.356 -5.866 1.00 0.00 O ATOM 0 H TYR A 15 0.672 -6.948 -0.426 1.00 0.00 H new ATOM 0 HA TYR A 15 2.579 -8.167 1.376 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.789 -9.855 -0.381 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.120 -9.591 0.085 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.588 -8.455 -2.511 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.476 -9.339 -1.587 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.987 -8.116 -4.862 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -1.082 -9.009 -3.947 1.00 0.00 H new ATOM 0 HH TYR A 15 -0.384 -8.505 -5.982 1.00 0.00 H new ATOM 196 N VAL A 16 3.554 -6.183 -0.965 1.00 0.00 N ATOM 197 CA VAL A 16 4.727 -5.537 -1.540 1.00 0.00 C ATOM 198 C VAL A 16 5.637 -5.038 -0.421 1.00 0.00 C ATOM 199 O VAL A 16 5.196 -4.342 0.496 1.00 0.00 O ATOM 200 CB VAL A 16 4.356 -4.373 -2.490 1.00 0.00 C ATOM 201 CG1 VAL A 16 5.608 -3.714 -3.053 1.00 0.00 C ATOM 202 CG2 VAL A 16 3.476 -4.871 -3.626 1.00 0.00 C ATOM 0 H VAL A 16 2.666 -5.732 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 16 5.251 -6.280 -2.141 1.00 0.00 H new ATOM 0 HB VAL A 16 3.802 -3.632 -1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 16 5.322 -2.899 -3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 16 6.211 -3.321 -2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 16 6.188 -4.450 -3.610 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.225 -4.039 -4.284 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.010 -5.633 -4.193 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.561 -5.298 -3.217 1.00 0.00 H new ATOM 212 N PRO A 17 6.916 -5.431 -0.470 1.00 0.00 N ATOM 213 CA PRO A 17 7.905 -5.077 0.548 1.00 0.00 C ATOM 214 C PRO A 17 8.002 -3.577 0.826 1.00 0.00 C ATOM 215 O PRO A 17 8.190 -2.770 -0.085 1.00 0.00 O ATOM 216 CB PRO A 17 9.233 -5.604 -0.016 1.00 0.00 C ATOM 217 CG PRO A 17 8.955 -6.000 -1.429 1.00 0.00 C ATOM 218 CD PRO A 17 7.486 -6.291 -1.512 1.00 0.00 C ATOM 0 HA PRO A 17 7.630 -5.509 1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 17 10.007 -4.838 0.029 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.592 -6.454 0.564 1.00 0.00 H new ATOM 0 HG2 PRO A 17 9.231 -5.201 -2.117 1.00 0.00 H new ATOM 0 HG3 PRO A 17 9.540 -6.877 -1.708 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.083 -6.052 -2.496 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.273 -7.344 -1.327 1.00 0.00 H new ATOM 226 N ASP A 18 7.892 -3.242 2.114 1.00 0.00 N ATOM 227 CA ASP A 18 7.984 -1.865 2.619 1.00 0.00 C ATOM 228 C ASP A 18 6.818 -0.978 2.166 1.00 0.00 C ATOM 229 O ASP A 18 6.795 0.223 2.446 1.00 0.00 O ATOM 230 CB ASP A 18 9.325 -1.234 2.218 1.00 0.00 C ATOM 231 CG ASP A 18 9.655 -0.002 3.038 1.00 0.00 C ATOM 232 OD1 ASP A 18 9.416 -0.013 4.260 1.00 0.00 O ATOM 233 OD2 ASP A 18 10.146 0.992 2.461 1.00 0.00 O ATOM 0 H ASP A 18 7.734 -3.930 2.850 1.00 0.00 H new ATOM 0 HA ASP A 18 7.923 -1.928 3.705 1.00 0.00 H new ATOM 0 HB2 ASP A 18 10.120 -1.970 2.338 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.296 -0.966 1.162 1.00 0.00 H new ATOM 238 N CYS A 19 5.834 -1.549 1.493 1.00 0.00 N ATOM 239 CA CYS A 19 4.694 -0.764 1.050 1.00 0.00 C ATOM 240 C CYS A 19 3.611 -0.718 2.116 1.00 0.00 C ATOM 241 O CYS A 19 3.201 -1.740 2.663 1.00 0.00 O ATOM 242 CB CYS A 19 4.145 -1.290 -0.271 1.00 0.00 C ATOM 243 SG CYS A 19 5.091 -0.711 -1.715 1.00 0.00 S ATOM 0 H CYS A 19 5.800 -2.538 1.244 1.00 0.00 H new ATOM 0 HA CYS A 19 5.038 0.257 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.151 -2.380 -0.253 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.106 -0.979 -0.376 1.00 0.00 H new ATOM 248 N SER A 20 3.172 0.492 2.419 1.00 0.00 N ATOM 249 CA SER A 20 2.156 0.718 3.427 1.00 0.00 C ATOM 250 C SER A 20 0.767 0.766 2.803 1.00 0.00 C ATOM 251 O SER A 20 0.590 1.276 1.697 1.00 0.00 O ATOM 252 CB SER A 20 2.458 2.028 4.150 1.00 0.00 C ATOM 253 OG SER A 20 3.805 2.055 4.594 1.00 0.00 O ATOM 0 H SER A 20 3.511 1.344 1.972 1.00 0.00 H new ATOM 0 HA SER A 20 2.170 -0.108 4.138 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.273 2.869 3.482 1.00 0.00 H new ATOM 0 HB3 SER A 20 1.787 2.143 5.001 1.00 0.00 H new ATOM 0 HG SER A 20 3.981 2.902 5.054 1.00 0.00 H new ATOM 259 N CYS A 21 -0.216 0.235 3.513 1.00 0.00 N ATOM 260 CA CYS A 21 -1.580 0.230 3.018 1.00 0.00 C ATOM 261 C CYS A 21 -2.195 1.616 3.117 1.00 0.00 C ATOM 262 O CYS A 21 -2.398 2.143 4.208 1.00 0.00 O ATOM 263 CB CYS A 21 -2.437 -0.776 3.792 1.00 0.00 C ATOM 264 SG CYS A 21 -4.192 -0.800 3.288 1.00 0.00 S ATOM 0 H CYS A 21 -0.094 -0.196 4.429 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.552 -0.067 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.018 -1.773 3.659 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.378 -0.545 4.856 1.00 0.00 H new ATOM 269 N SER A 22 -2.503 2.187 1.971 1.00 0.00 N ATOM 270 CA SER A 22 -3.121 3.492 1.898 1.00 0.00 C ATOM 271 C SER A 22 -4.484 3.314 1.251 1.00 0.00 C ATOM 272 O SER A 22 -4.813 3.984 0.271 1.00 0.00 O ATOM 273 CB SER A 22 -2.229 4.423 1.083 1.00 0.00 C ATOM 274 OG SER A 22 -0.959 4.565 1.700 1.00 0.00 O ATOM 0 H SER A 22 -2.331 1.757 1.062 1.00 0.00 H new ATOM 0 HA SER A 22 -3.246 3.936 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 22 -2.107 4.028 0.074 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.704 5.399 0.988 1.00 0.00 H new ATOM 0 HG SER A 22 -0.771 5.516 1.846 1.00 0.00 H new ATOM 280 N TRP A 23 -5.212 2.333 1.802 1.00 0.00 N ATOM 281 CA TRP A 23 -6.533 1.896 1.340 1.00 0.00 C ATOM 282 C TRP A 23 -7.269 2.923 0.482 1.00 0.00 C ATOM 283 O TRP A 23 -7.399 4.093 0.846 1.00 0.00 O ATOM 284 CB TRP A 23 -7.414 1.516 2.536 1.00 0.00 C ATOM 285 CG TRP A 23 -8.644 0.759 2.129 1.00 0.00 C ATOM 286 CD1 TRP A 23 -8.795 -0.596 2.085 1.00 0.00 C ATOM 287 CD2 TRP A 23 -9.876 1.316 1.660 1.00 0.00 C ATOM 288 NE1 TRP A 23 -10.053 -0.916 1.634 1.00 0.00 N ATOM 289 CE2 TRP A 23 -10.734 0.243 1.362 1.00 0.00 C ATOM 290 CE3 TRP A 23 -10.336 2.622 1.469 1.00 0.00 C ATOM 291 CZ2 TRP A 23 -12.025 0.440 0.880 1.00 0.00 C ATOM 292 CZ3 TRP A 23 -11.612 2.815 0.988 1.00 0.00 C ATOM 293 CH2 TRP A 23 -12.443 1.732 0.698 1.00 0.00 C ATOM 0 H TRP A 23 -4.884 1.804 2.610 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.347 1.032 0.702 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.833 0.911 3.233 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.708 2.421 3.068 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.037 -1.313 2.364 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.420 -1.861 1.520 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.701 3.466 1.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.673 -0.395 0.658 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.975 3.820 0.833 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.438 1.917 0.322 1.00 0.00 H new ATOM 304 N PRO A 24 -7.764 2.479 -0.685 1.00 0.00 N ATOM 305 CA PRO A 24 -7.626 1.088 -1.138 1.00 0.00 C ATOM 306 C PRO A 24 -6.282 0.746 -1.797 1.00 0.00 C ATOM 307 O PRO A 24 -5.999 -0.423 -2.041 1.00 0.00 O ATOM 308 CB PRO A 24 -8.744 0.968 -2.167 1.00 0.00 C ATOM 309 CG PRO A 24 -8.848 2.331 -2.759 1.00 0.00 C ATOM 310 CD PRO A 24 -8.519 3.299 -1.651 1.00 0.00 C ATOM 0 HA PRO A 24 -7.677 0.402 -0.292 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.508 0.222 -2.926 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.682 0.664 -1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.157 2.446 -3.594 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.850 2.511 -3.148 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.925 4.138 -2.015 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.421 3.717 -1.203 1.00 0.00 H new ATOM 318 N ILE A 25 -5.473 1.745 -2.123 1.00 0.00 N ATOM 319 CA ILE A 25 -4.195 1.495 -2.794 1.00 0.00 C ATOM 320 C ILE A 25 -3.014 1.488 -1.820 1.00 0.00 C ATOM 321 O ILE A 25 -3.016 2.182 -0.820 1.00 0.00 O ATOM 322 CB ILE A 25 -3.940 2.550 -3.893 1.00 0.00 C ATOM 323 CG1 ILE A 25 -5.145 2.641 -4.831 1.00 0.00 C ATOM 324 CG2 ILE A 25 -2.681 2.219 -4.683 1.00 0.00 C ATOM 325 CD1 ILE A 25 -4.951 3.618 -5.967 1.00 0.00 C ATOM 0 H ILE A 25 -5.672 2.728 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.270 0.504 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.795 3.516 -3.410 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.350 1.653 -5.243 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.023 2.935 -4.255 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -2.523 2.977 -5.451 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.824 2.200 -4.010 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -2.793 1.243 -5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.844 3.631 -6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.776 4.615 -5.563 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -4.093 3.313 -6.566 1.00 0.00 H new ATOM 337 N CYS A 26 -1.988 0.719 -2.128 1.00 0.00 N ATOM 338 CA CYS A 26 -0.804 0.674 -1.279 1.00 0.00 C ATOM 339 C CYS A 26 0.190 1.744 -1.722 1.00 0.00 C ATOM 340 O CYS A 26 0.471 1.879 -2.917 1.00 0.00 O ATOM 341 CB CYS A 26 -0.155 -0.707 -1.312 1.00 0.00 C ATOM 342 SG CYS A 26 -1.253 -2.050 -0.762 1.00 0.00 S ATOM 0 H CYS A 26 -1.946 0.120 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.108 0.873 -0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.179 -0.917 -2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.733 -0.695 -0.681 1.00 0.00 H new ATOM 347 N MET A 27 0.711 2.512 -0.770 1.00 0.00 N ATOM 348 CA MET A 27 1.657 3.573 -1.085 1.00 0.00 C ATOM 349 C MET A 27 2.884 3.514 -0.184 1.00 0.00 C ATOM 350 O MET A 27 2.794 3.206 1.005 1.00 0.00 O ATOM 351 CB MET A 27 1.009 4.959 -0.945 1.00 0.00 C ATOM 352 CG MET A 27 -0.280 5.127 -1.731 1.00 0.00 C ATOM 353 SD MET A 27 -0.754 6.854 -1.956 1.00 0.00 S ATOM 354 CE MET A 27 -0.911 7.403 -0.259 1.00 0.00 C ATOM 0 H MET A 27 0.494 2.419 0.222 1.00 0.00 H new ATOM 0 HA MET A 27 1.963 3.418 -2.120 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.806 5.148 0.109 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.722 5.716 -1.272 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.166 4.658 -2.708 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.083 4.600 -1.216 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.828 8.489 -0.219 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.881 7.099 0.134 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.120 6.956 0.343 1.00 0.00 H new ATOM 364 N LYS A 28 4.023 3.846 -0.760 1.00 0.00 N ATOM 365 CA LYS A 28 5.279 3.882 -0.037 1.00 0.00 C ATOM 366 C LYS A 28 5.670 5.338 0.178 1.00 0.00 C ATOM 367 O LYS A 28 6.042 6.035 -0.765 1.00 0.00 O ATOM 368 CB LYS A 28 6.367 3.123 -0.815 1.00 0.00 C ATOM 369 CG LYS A 28 7.799 3.431 -0.385 1.00 0.00 C ATOM 370 CD LYS A 28 8.227 2.637 0.843 1.00 0.00 C ATOM 371 CE LYS A 28 7.642 3.194 2.133 1.00 0.00 C ATOM 372 NZ LYS A 28 8.158 2.477 3.330 1.00 0.00 N ATOM 0 H LYS A 28 4.103 4.099 -1.745 1.00 0.00 H new ATOM 0 HA LYS A 28 5.169 3.392 0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.192 2.053 -0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 28 6.264 3.355 -1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.477 3.211 -1.210 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.890 4.496 -0.174 1.00 0.00 H new ATOM 0 HD2 LYS A 28 7.917 1.599 0.726 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.315 2.639 0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.883 4.254 2.213 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.555 3.115 2.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.007 3.062 4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.653 1.574 3.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.175 2.293 3.213 1.00 0.00 H new ATOM 386 N ASN A 29 5.548 5.794 1.421 1.00 0.00 N ATOM 387 CA ASN A 29 5.858 7.177 1.789 1.00 0.00 C ATOM 388 C ASN A 29 4.973 8.151 1.014 1.00 0.00 C ATOM 389 O ASN A 29 5.404 9.243 0.656 1.00 0.00 O ATOM 390 CB ASN A 29 7.336 7.517 1.541 1.00 0.00 C ATOM 391 CG ASN A 29 8.293 6.581 2.252 1.00 0.00 C ATOM 392 OD1 ASN A 29 8.125 6.271 3.431 1.00 0.00 O ATOM 393 ND2 ASN A 29 9.316 6.128 1.541 1.00 0.00 N ATOM 0 H ASN A 29 5.232 5.219 2.202 1.00 0.00 H new ATOM 0 HA ASN A 29 5.660 7.276 2.856 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.535 7.484 0.470 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.527 8.539 1.869 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.997 5.500 1.969 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.423 6.407 0.566 1.00 0.00 H new TER 400 ASN A 29