USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 9 SER OG : rot 1:sc= 0.143 USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= 0.00671 USER MOD Single : A 1 GLY N :NH3+ -117:sc= 0.0809 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 120:sc= 1.28 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0109 X(o=-0.011,f=-0.0031) USER MOD Single : A 10 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0396) USER MOD Single : A 13 TYR OH : rot 125:sc= 0.221 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.0604 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 29 SER OG : rot -87:sc= 0.752 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -110:sc= -0.0545 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.305 -7.201 10.601 1.00 0.00 N ATOM 2 CA GLY A 1 2.380 -6.190 10.034 1.00 0.00 C ATOM 3 C GLY A 1 1.431 -6.786 9.016 1.00 0.00 C ATOM 4 O GLY A 1 1.525 -7.969 8.688 1.00 0.00 O ATOM 0 H1 GLY A 1 3.134 -7.294 11.623 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.143 -8.118 10.138 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.288 -6.901 10.440 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.805 -5.734 10.840 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.959 -5.394 9.566 1.00 0.00 H new ATOM 10 N THR A 2 0.515 -5.969 8.522 1.00 0.00 N ATOM 11 CA THR A 2 -0.410 -6.390 7.484 1.00 0.00 C ATOM 12 C THR A 2 0.237 -6.278 6.105 1.00 0.00 C ATOM 13 O THR A 2 0.056 -5.289 5.396 1.00 0.00 O ATOM 14 CB THR A 2 -1.694 -5.547 7.540 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.374 -4.200 7.919 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.686 -6.136 8.529 1.00 0.00 C ATOM 0 H THR A 2 0.392 -5.003 8.826 1.00 0.00 H new ATOM 0 HA THR A 2 -0.668 -7.435 7.658 1.00 0.00 H new ATOM 0 HB THR A 2 -2.151 -5.550 6.550 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.657 -3.585 7.210 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.586 -5.522 8.551 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.946 -7.150 8.224 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.239 -6.159 9.523 1.00 0.00 H new ATOM 24 N ALA A 3 0.991 -7.301 5.735 1.00 0.00 N ATOM 25 CA ALA A 3 1.754 -7.278 4.501 1.00 0.00 C ATOM 26 C ALA A 3 0.899 -7.676 3.307 1.00 0.00 C ATOM 27 O ALA A 3 0.061 -8.570 3.397 1.00 0.00 O ATOM 28 CB ALA A 3 2.962 -8.194 4.616 1.00 0.00 C ATOM 0 H ALA A 3 1.090 -8.160 6.276 1.00 0.00 H new ATOM 0 HA ALA A 3 2.095 -6.256 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.527 -8.169 3.684 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.597 -7.857 5.435 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.628 -9.213 4.811 1.00 0.00 H new ATOM 34 N CYS A 4 1.115 -6.995 2.197 1.00 0.00 N ATOM 35 CA CYS A 4 0.447 -7.315 0.948 1.00 0.00 C ATOM 36 C CYS A 4 1.416 -7.106 -0.206 1.00 0.00 C ATOM 37 O CYS A 4 2.455 -6.453 -0.040 1.00 0.00 O ATOM 38 CB CYS A 4 -0.805 -6.456 0.766 1.00 0.00 C ATOM 39 SG CYS A 4 -0.482 -4.665 0.661 1.00 0.00 S ATOM 0 H CYS A 4 1.758 -6.205 2.135 1.00 0.00 H new ATOM 0 HA CYS A 4 0.131 -8.358 0.968 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.320 -6.774 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.483 -6.642 1.599 1.00 0.00 H new ATOM 44 N SER A 5 1.100 -7.658 -1.366 1.00 0.00 N ATOM 45 CA SER A 5 2.006 -7.579 -2.498 1.00 0.00 C ATOM 46 C SER A 5 1.318 -7.023 -3.737 1.00 0.00 C ATOM 47 O SER A 5 0.228 -7.458 -4.116 1.00 0.00 O ATOM 48 CB SER A 5 2.586 -8.954 -2.800 1.00 0.00 C ATOM 49 OG SER A 5 3.188 -9.516 -1.645 1.00 0.00 O ATOM 0 H SER A 5 0.231 -8.161 -1.547 1.00 0.00 H new ATOM 0 HA SER A 5 2.810 -6.894 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.797 -9.614 -3.161 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.325 -8.874 -3.597 1.00 0.00 H new ATOM 0 HG SER A 5 3.552 -10.399 -1.863 1.00 0.00 H new ATOM 55 N CYS A 6 1.974 -6.057 -4.353 1.00 0.00 N ATOM 56 CA CYS A 6 1.533 -5.485 -5.613 1.00 0.00 C ATOM 57 C CYS A 6 2.575 -5.778 -6.685 1.00 0.00 C ATOM 58 O CYS A 6 3.477 -4.971 -6.921 1.00 0.00 O ATOM 59 CB CYS A 6 1.338 -3.969 -5.489 1.00 0.00 C ATOM 60 SG CYS A 6 0.065 -3.456 -4.293 1.00 0.00 S ATOM 0 H CYS A 6 2.834 -5.644 -3.991 1.00 0.00 H new ATOM 0 HA CYS A 6 0.577 -5.932 -5.885 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.288 -3.517 -5.203 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.077 -3.569 -6.469 1.00 0.00 H new ATOM 65 N GLY A 7 2.460 -6.942 -7.308 1.00 0.00 N ATOM 66 CA GLY A 7 3.414 -7.342 -8.321 1.00 0.00 C ATOM 67 C GLY A 7 4.826 -7.441 -7.775 1.00 0.00 C ATOM 68 O GLY A 7 5.158 -8.385 -7.056 1.00 0.00 O ATOM 0 H GLY A 7 1.719 -7.619 -7.128 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.118 -8.306 -8.735 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.393 -6.624 -9.140 1.00 0.00 H new ATOM 72 N ASN A 8 5.650 -6.457 -8.099 1.00 0.00 N ATOM 73 CA ASN A 8 7.033 -6.435 -7.648 1.00 0.00 C ATOM 74 C ASN A 8 7.160 -5.689 -6.320 1.00 0.00 C ATOM 75 O ASN A 8 8.061 -5.961 -5.527 1.00 0.00 O ATOM 76 CB ASN A 8 7.923 -5.788 -8.718 1.00 0.00 C ATOM 77 CG ASN A 8 9.352 -5.566 -8.249 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.189 -6.469 -8.312 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.648 -4.354 -7.800 1.00 0.00 N ATOM 0 H ASN A 8 5.383 -5.659 -8.676 1.00 0.00 H new ATOM 0 HA ASN A 8 7.363 -7.462 -7.489 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.932 -6.420 -9.606 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.491 -4.832 -9.012 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.597 -4.142 -7.491 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.927 -3.634 -7.763 1.00 0.00 H new ATOM 86 N SER A 9 6.241 -4.766 -6.070 1.00 0.00 N ATOM 87 CA SER A 9 6.290 -3.959 -4.861 1.00 0.00 C ATOM 88 C SER A 9 5.588 -4.667 -3.708 1.00 0.00 C ATOM 89 O SER A 9 4.434 -5.074 -3.826 1.00 0.00 O ATOM 90 CB SER A 9 5.668 -2.585 -5.121 1.00 0.00 C ATOM 91 OG SER A 9 4.438 -2.694 -5.826 1.00 0.00 O ATOM 0 H SER A 9 5.455 -4.559 -6.687 1.00 0.00 H new ATOM 0 HA SER A 9 7.333 -3.818 -4.578 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.501 -2.075 -4.172 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.364 -1.972 -5.694 1.00 0.00 H new ATOM 0 HG SER A 9 4.236 -3.639 -5.987 1.00 0.00 H new ATOM 97 N LYS A 10 6.292 -4.823 -2.596 1.00 0.00 N ATOM 98 CA LYS A 10 5.757 -5.529 -1.438 1.00 0.00 C ATOM 99 C LYS A 10 5.809 -4.630 -0.212 1.00 0.00 C ATOM 100 O LYS A 10 6.817 -3.968 0.027 1.00 0.00 O ATOM 101 CB LYS A 10 6.566 -6.802 -1.176 1.00 0.00 C ATOM 102 CG LYS A 10 6.689 -7.711 -2.386 1.00 0.00 C ATOM 103 CD LYS A 10 7.605 -8.888 -2.103 1.00 0.00 C ATOM 104 CE LYS A 10 7.879 -9.700 -3.359 1.00 0.00 C ATOM 105 NZ LYS A 10 6.638 -10.289 -3.927 1.00 0.00 N ATOM 0 H LYS A 10 7.240 -4.468 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 10 4.721 -5.801 -1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.565 -6.524 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.099 -7.357 -0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.702 -8.076 -2.671 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.075 -7.143 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.547 -8.526 -1.691 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.152 -9.529 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.352 -9.063 -4.106 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.585 -10.497 -3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.883 -10.915 -4.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.146 -10.837 -3.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 6.016 -9.528 -4.266 1.00 0.00 H new ATOM 119 N GLY A 11 4.739 -4.604 0.566 1.00 0.00 N ATOM 120 CA GLY A 11 4.711 -3.734 1.724 1.00 0.00 C ATOM 121 C GLY A 11 3.551 -4.008 2.652 1.00 0.00 C ATOM 122 O GLY A 11 3.124 -5.151 2.798 1.00 0.00 O ATOM 0 H GLY A 11 3.898 -5.162 0.420 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.644 -3.847 2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.662 -2.698 1.390 1.00 0.00 H new ATOM 126 N ILE A 12 3.032 -2.947 3.255 1.00 0.00 N ATOM 127 CA ILE A 12 2.007 -3.059 4.287 1.00 0.00 C ATOM 128 C ILE A 12 0.751 -2.308 3.864 1.00 0.00 C ATOM 129 O ILE A 12 0.836 -1.182 3.367 1.00 0.00 O ATOM 130 CB ILE A 12 2.511 -2.481 5.634 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.783 -3.204 6.097 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.431 -2.567 6.706 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.594 -4.686 6.349 1.00 0.00 C ATOM 0 H ILE A 12 3.307 -1.988 3.045 1.00 0.00 H new ATOM 0 HA ILE A 12 1.779 -4.117 4.417 1.00 0.00 H new ATOM 0 HB ILE A 12 2.750 -1.430 5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.559 -3.070 5.343 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.143 -2.734 7.012 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.812 -2.155 7.640 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.557 -1.999 6.388 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.151 -3.609 6.857 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.538 -5.123 6.673 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.842 -4.830 7.125 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.265 -5.172 5.431 1.00 0.00 H new ATOM 145 N TYR A 13 -0.410 -2.919 4.049 1.00 0.00 N ATOM 146 CA TYR A 13 -1.656 -2.245 3.731 1.00 0.00 C ATOM 147 C TYR A 13 -2.334 -1.772 5.007 1.00 0.00 C ATOM 148 O TYR A 13 -2.323 -2.461 6.031 1.00 0.00 O ATOM 149 CB TYR A 13 -2.593 -3.130 2.895 1.00 0.00 C ATOM 150 CG TYR A 13 -3.406 -4.147 3.664 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.849 -5.353 4.077 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.748 -3.912 3.942 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.607 -6.294 4.746 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.509 -4.846 4.617 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.935 -6.036 5.016 1.00 0.00 C ATOM 156 OH TYR A 13 -5.695 -6.981 5.667 1.00 0.00 O ATOM 0 H TYR A 13 -0.514 -3.866 4.412 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.420 -1.375 3.118 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.280 -2.483 2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.995 -3.659 2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.808 -5.556 3.871 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.202 -2.985 3.625 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.162 -7.228 5.056 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.548 -4.646 4.832 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.101 -6.581 6.464 1.00 0.00 H new ATOM 166 N TRP A 14 -2.911 -0.589 4.930 1.00 0.00 N ATOM 167 CA TRP A 14 -3.507 0.060 6.084 1.00 0.00 C ATOM 168 C TRP A 14 -5.021 0.082 5.926 1.00 0.00 C ATOM 169 O TRP A 14 -5.534 0.346 4.834 1.00 0.00 O ATOM 170 CB TRP A 14 -2.944 1.483 6.225 1.00 0.00 C ATOM 171 CG TRP A 14 -1.448 1.525 6.411 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.496 1.172 5.495 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.732 1.952 7.579 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.759 1.335 6.028 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.642 1.816 7.302 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.117 2.432 8.833 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.628 2.143 8.229 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.138 2.757 9.755 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.220 2.611 9.448 1.00 0.00 C ATOM 0 H TRP A 14 -2.981 -0.050 4.067 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.263 -0.494 6.990 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.208 2.059 5.338 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.421 1.971 7.075 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.702 0.816 4.496 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.637 1.130 5.550 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.162 2.548 9.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.676 2.031 7.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.426 3.129 10.727 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.961 2.873 10.189 1.00 0.00 H new ATOM 190 N PHE A 15 -5.735 -0.164 7.013 1.00 0.00 N ATOM 191 CA PHE A 15 -7.175 -0.372 6.945 1.00 0.00 C ATOM 192 C PHE A 15 -7.914 0.946 6.780 1.00 0.00 C ATOM 193 O PHE A 15 -7.998 1.744 7.712 1.00 0.00 O ATOM 194 CB PHE A 15 -7.682 -1.089 8.200 1.00 0.00 C ATOM 195 CG PHE A 15 -7.215 -2.511 8.323 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.902 -3.533 7.690 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.094 -2.825 9.072 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.479 -4.843 7.801 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.666 -4.132 9.189 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.360 -5.143 8.551 1.00 0.00 C ATOM 0 H PHE A 15 -5.343 -0.225 7.953 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.372 -0.996 6.073 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.357 -0.533 9.080 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.772 -1.074 8.199 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.779 -3.303 7.103 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.548 -2.038 9.571 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.023 -5.631 7.302 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.791 -4.364 9.778 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.027 -6.167 8.639 1.00 0.00 H new ATOM 210 N TYR A 16 -8.440 1.156 5.575 1.00 0.00 N ATOM 211 CA TYR A 16 -9.184 2.364 5.227 1.00 0.00 C ATOM 212 C TYR A 16 -8.381 3.622 5.544 1.00 0.00 C ATOM 213 O TYR A 16 -8.935 4.630 6.026 1.00 0.00 O ATOM 214 CB TYR A 16 -10.540 2.382 5.940 1.00 0.00 C ATOM 215 CG TYR A 16 -11.436 1.235 5.529 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.167 1.293 4.352 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.535 0.088 6.307 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.974 0.243 3.961 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.338 -0.968 5.920 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.056 -0.884 4.747 1.00 0.00 C ATOM 221 OH TYR A 16 -13.856 -1.933 4.354 1.00 0.00 O ATOM 0 H TYR A 16 -8.361 0.488 4.808 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.362 2.353 4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.379 2.343 7.017 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.044 3.325 5.727 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.104 2.174 3.731 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.976 0.021 7.228 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.538 0.306 3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.402 -1.854 6.534 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.802 -2.652 5.018 1.00 0.00 H new ATOM 231 N ARG A 17 -7.067 3.545 5.273 1.00 0.00 N ATOM 232 CA ARG A 17 -6.179 4.676 5.483 1.00 0.00 C ATOM 233 C ARG A 17 -5.490 5.049 4.176 1.00 0.00 C ATOM 234 O ARG A 17 -4.442 4.503 3.836 1.00 0.00 O ATOM 235 CB ARG A 17 -5.145 4.346 6.563 1.00 0.00 C ATOM 236 CG ARG A 17 -5.759 4.101 7.933 1.00 0.00 C ATOM 237 CD ARG A 17 -4.720 3.667 8.953 1.00 0.00 C ATOM 238 NE ARG A 17 -3.685 4.680 9.159 1.00 0.00 N ATOM 239 CZ ARG A 17 -2.980 4.807 10.282 1.00 0.00 C ATOM 240 NH1 ARG A 17 -3.197 3.991 11.305 1.00 0.00 N ATOM 241 NH2 ARG A 17 -2.048 5.746 10.379 1.00 0.00 N ATOM 0 H ARG A 17 -6.608 2.710 4.910 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.767 5.529 5.821 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.585 3.461 6.261 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.431 5.166 6.635 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.248 5.011 8.279 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.530 3.335 7.853 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.212 3.456 9.902 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.255 2.738 8.622 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.491 5.329 8.396 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.907 3.262 11.234 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.654 4.093 12.163 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.871 6.372 9.593 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.509 5.842 11.239 1.00 0.00 H new ATOM 255 N PRO A 18 -6.090 5.973 3.412 1.00 0.00 N ATOM 256 CA PRO A 18 -5.554 6.411 2.126 1.00 0.00 C ATOM 257 C PRO A 18 -4.504 7.508 2.284 1.00 0.00 C ATOM 258 O PRO A 18 -4.657 8.622 1.735 1.00 0.00 O ATOM 259 CB PRO A 18 -6.794 6.940 1.409 1.00 0.00 C ATOM 260 CG PRO A 18 -7.673 7.461 2.499 1.00 0.00 C ATOM 261 CD PRO A 18 -7.350 6.668 3.743 1.00 0.00 C ATOM 0 HA PRO A 18 -5.041 5.613 1.589 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.535 7.726 0.700 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.290 6.151 0.844 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.496 8.524 2.662 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.724 7.350 2.233 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.231 7.318 4.610 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.144 5.961 3.982 1.00 0.00 H new ATOM 269 N SER A 19 -3.454 7.196 3.065 1.00 0.00 N ATOM 270 CA SER A 19 -2.363 8.129 3.300 1.00 0.00 C ATOM 271 C SER A 19 -1.077 7.367 3.607 1.00 0.00 C ATOM 272 O SER A 19 -0.696 7.212 4.769 1.00 0.00 O ATOM 273 CB SER A 19 -2.715 9.073 4.457 1.00 0.00 C ATOM 274 OG SER A 19 -3.920 9.782 4.192 1.00 0.00 O ATOM 0 H SER A 19 -3.348 6.300 3.540 1.00 0.00 H new ATOM 0 HA SER A 19 -2.208 8.725 2.400 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.822 8.500 5.378 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.900 9.780 4.614 1.00 0.00 H new ATOM 0 HG SER A 19 -4.123 10.375 4.945 1.00 0.00 H new ATOM 280 N CYS A 20 -0.431 6.874 2.556 1.00 0.00 N ATOM 281 CA CYS A 20 0.796 6.097 2.696 1.00 0.00 C ATOM 282 C CYS A 20 1.975 6.980 3.094 1.00 0.00 C ATOM 283 O CYS A 20 2.374 7.879 2.349 1.00 0.00 O ATOM 284 CB CYS A 20 1.113 5.362 1.392 1.00 0.00 C ATOM 285 SG CYS A 20 -0.080 4.051 0.973 1.00 0.00 S ATOM 0 H CYS A 20 -0.739 7.000 1.592 1.00 0.00 H new ATOM 0 HA CYS A 20 0.635 5.368 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.144 6.085 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.108 4.923 1.467 1.00 0.00 H new ATOM 290 N PRO A 21 2.531 6.733 4.291 1.00 0.00 N ATOM 291 CA PRO A 21 3.701 7.457 4.806 1.00 0.00 C ATOM 292 C PRO A 21 4.898 7.418 3.850 1.00 0.00 C ATOM 293 O PRO A 21 5.401 6.345 3.484 1.00 0.00 O ATOM 294 CB PRO A 21 4.026 6.718 6.107 1.00 0.00 C ATOM 295 CG PRO A 21 2.733 6.108 6.528 1.00 0.00 C ATOM 296 CD PRO A 21 2.034 5.735 5.256 1.00 0.00 C ATOM 0 HA PRO A 21 3.492 8.519 4.938 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.790 5.957 5.950 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.407 7.401 6.866 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.898 5.233 7.156 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.138 6.811 7.111 1.00 0.00 H new ATOM 0 HD2 PRO A 21 2.278 4.719 4.946 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.950 5.784 5.363 1.00 0.00 H new ATOM 304 N THR A 22 5.364 8.598 3.467 1.00 0.00 N ATOM 305 CA THR A 22 6.480 8.717 2.544 1.00 0.00 C ATOM 306 C THR A 22 7.800 8.500 3.280 1.00 0.00 C ATOM 307 O THR A 22 8.817 8.176 2.671 1.00 0.00 O ATOM 308 CB THR A 22 6.479 10.096 1.834 1.00 0.00 C ATOM 309 OG1 THR A 22 7.493 10.150 0.818 1.00 0.00 O ATOM 310 CG2 THR A 22 6.700 11.230 2.824 1.00 0.00 C ATOM 0 H THR A 22 4.983 9.490 3.784 1.00 0.00 H new ATOM 0 HA THR A 22 6.369 7.947 1.780 1.00 0.00 H new ATOM 0 HB THR A 22 5.499 10.218 1.373 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.473 11.028 0.382 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.694 12.182 2.294 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.904 11.224 3.568 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.661 11.097 3.320 1.00 0.00 H new ATOM 318 N ASP A 23 7.762 8.631 4.603 1.00 0.00 N ATOM 319 CA ASP A 23 8.952 8.447 5.427 1.00 0.00 C ATOM 320 C ASP A 23 9.219 6.961 5.629 1.00 0.00 C ATOM 321 O ASP A 23 10.326 6.556 5.979 1.00 0.00 O ATOM 322 CB ASP A 23 8.788 9.140 6.785 1.00 0.00 C ATOM 323 CG ASP A 23 7.836 8.407 7.710 1.00 0.00 C ATOM 324 OD1 ASP A 23 6.638 8.302 7.375 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.286 7.931 8.778 1.00 0.00 O ATOM 0 H ASP A 23 6.919 8.864 5.128 1.00 0.00 H new ATOM 0 HA ASP A 23 9.800 8.898 4.912 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.763 9.222 7.266 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.424 10.155 6.628 1.00 0.00 H new ATOM 330 N ARG A 24 8.192 6.152 5.396 1.00 0.00 N ATOM 331 CA ARG A 24 8.325 4.704 5.463 1.00 0.00 C ATOM 332 C ARG A 24 8.933 4.171 4.173 1.00 0.00 C ATOM 333 O ARG A 24 9.273 2.992 4.071 1.00 0.00 O ATOM 334 CB ARG A 24 6.963 4.050 5.698 1.00 0.00 C ATOM 335 CG ARG A 24 6.359 4.338 7.062 1.00 0.00 C ATOM 336 CD ARG A 24 7.230 3.800 8.180 1.00 0.00 C ATOM 337 NE ARG A 24 7.471 2.363 8.048 1.00 0.00 N ATOM 338 CZ ARG A 24 8.637 1.784 8.328 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.664 2.520 8.735 1.00 0.00 N ATOM 340 NH2 ARG A 24 8.769 0.469 8.201 1.00 0.00 N ATOM 0 H ARG A 24 7.255 6.477 5.158 1.00 0.00 H new ATOM 0 HA ARG A 24 8.982 4.459 6.297 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.271 4.391 4.928 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.065 2.971 5.579 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.231 5.413 7.185 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.367 3.890 7.124 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.183 4.328 8.182 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.753 4.000 9.139 1.00 0.00 H new ATOM 0 HE ARG A 24 6.705 1.773 7.724 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.560 3.530 8.834 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.557 2.076 8.949 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.978 -0.095 7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.661 0.023 8.415 1.00 0.00 H new ATOM 354 N GLY A 25 9.050 5.053 3.187 1.00 0.00 N ATOM 355 CA GLY A 25 9.639 4.685 1.917 1.00 0.00 C ATOM 356 C GLY A 25 8.675 3.941 1.018 1.00 0.00 C ATOM 357 O GLY A 25 9.114 3.231 0.090 1.00 0.00 O ATOM 0 H GLY A 25 8.744 6.024 3.248 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.984 5.585 1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.516 4.063 2.095 1.00 0.00 H new ATOM 361 N TYR A 26 7.361 4.103 1.282 1.00 0.00 N ATOM 362 CA TYR A 26 6.346 3.425 0.482 1.00 0.00 C ATOM 363 C TYR A 26 6.390 3.908 -0.962 1.00 0.00 C ATOM 364 O TYR A 26 6.336 5.109 -1.224 1.00 0.00 O ATOM 365 CB TYR A 26 4.955 3.650 1.071 1.00 0.00 C ATOM 366 CG TYR A 26 4.740 2.976 2.409 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.199 1.685 2.640 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.057 3.618 3.429 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.981 1.056 3.851 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.840 2.997 4.642 1.00 0.00 C ATOM 371 CZ TYR A 26 4.300 1.717 4.848 1.00 0.00 C ATOM 372 OH TYR A 26 4.074 1.099 6.053 1.00 0.00 O ATOM 0 H TYR A 26 6.993 4.689 2.032 1.00 0.00 H new ATOM 0 HA TYR A 26 6.560 2.356 0.498 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.788 4.721 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.209 3.283 0.366 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.735 1.164 1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.688 4.621 3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.343 0.052 4.014 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.310 3.515 5.428 1.00 0.00 H new ATOM 0 HH TYR A 26 4.349 1.693 6.782 1.00 0.00 H new ATOM 382 N THR A 27 6.479 2.969 -1.895 1.00 0.00 N ATOM 383 CA THR A 27 6.656 3.307 -3.296 1.00 0.00 C ATOM 384 C THR A 27 5.314 3.363 -4.018 1.00 0.00 C ATOM 385 O THR A 27 5.048 4.283 -4.792 1.00 0.00 O ATOM 386 CB THR A 27 7.584 2.282 -3.979 1.00 0.00 C ATOM 387 OG1 THR A 27 8.786 2.143 -3.209 1.00 0.00 O ATOM 388 CG2 THR A 27 7.938 2.713 -5.395 1.00 0.00 C ATOM 0 H THR A 27 6.431 1.968 -1.704 1.00 0.00 H new ATOM 0 HA THR A 27 7.115 4.294 -3.352 1.00 0.00 H new ATOM 0 HB THR A 27 7.059 1.329 -4.034 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.377 1.491 -3.640 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.593 1.969 -5.849 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.027 2.803 -5.986 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.448 3.676 -5.365 1.00 0.00 H new ATOM 396 N GLY A 28 4.468 2.381 -3.748 1.00 0.00 N ATOM 397 CA GLY A 28 3.165 2.336 -4.365 1.00 0.00 C ATOM 398 C GLY A 28 2.046 2.417 -3.350 1.00 0.00 C ATOM 399 O GLY A 28 2.278 2.291 -2.145 1.00 0.00 O ATOM 0 H GLY A 28 4.665 1.611 -3.108 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.072 3.160 -5.072 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.068 1.413 -4.937 1.00 0.00 H new ATOM 403 N SER A 29 0.834 2.619 -3.838 1.00 0.00 N ATOM 404 CA SER A 29 -0.335 2.755 -2.985 1.00 0.00 C ATOM 405 C SER A 29 -1.539 2.112 -3.660 1.00 0.00 C ATOM 406 O SER A 29 -2.389 2.795 -4.234 1.00 0.00 O ATOM 407 CB SER A 29 -0.610 4.230 -2.694 1.00 0.00 C ATOM 408 OG SER A 29 0.544 4.859 -2.156 1.00 0.00 O ATOM 0 H SER A 29 0.632 2.693 -4.835 1.00 0.00 H new ATOM 0 HA SER A 29 -0.147 2.249 -2.038 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.912 4.736 -3.611 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.439 4.319 -1.992 1.00 0.00 H new ATOM 0 HG SER A 29 0.560 4.737 -1.184 1.00 0.00 H new ATOM 414 N CYS A 30 -1.593 0.796 -3.590 1.00 0.00 N ATOM 415 CA CYS A 30 -2.638 0.032 -4.258 1.00 0.00 C ATOM 416 C CYS A 30 -3.904 0.041 -3.419 1.00 0.00 C ATOM 417 O CYS A 30 -3.834 0.101 -2.196 1.00 0.00 O ATOM 418 CB CYS A 30 -2.177 -1.414 -4.457 1.00 0.00 C ATOM 419 SG CYS A 30 -0.422 -1.581 -4.912 1.00 0.00 S ATOM 0 H CYS A 30 -0.922 0.227 -3.074 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.841 0.488 -5.227 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.357 -1.971 -3.537 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.788 -1.875 -5.233 1.00 0.00 H new ATOM 424 N ARG A 31 -5.061 -0.007 -4.054 1.00 0.00 N ATOM 425 CA ARG A 31 -6.297 -0.127 -3.303 1.00 0.00 C ATOM 426 C ARG A 31 -6.588 -1.592 -3.008 1.00 0.00 C ATOM 427 O ARG A 31 -6.886 -2.375 -3.908 1.00 0.00 O ATOM 428 CB ARG A 31 -7.486 0.512 -4.027 1.00 0.00 C ATOM 429 CG ARG A 31 -8.792 0.331 -3.265 1.00 0.00 C ATOM 430 CD ARG A 31 -8.687 0.870 -1.845 1.00 0.00 C ATOM 431 NE ARG A 31 -9.607 0.195 -0.927 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.472 0.830 -0.142 1.00 0.00 C ATOM 433 NH1 ARG A 31 -10.520 2.157 -0.143 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.281 0.139 0.655 1.00 0.00 N ATOM 0 H ARG A 31 -5.171 0.034 -5.067 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.161 0.416 -2.368 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.294 1.576 -4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.583 0.072 -5.020 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.596 0.844 -3.792 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.054 -0.727 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.665 0.748 -1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.899 1.939 -1.848 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.583 -0.824 -0.887 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.893 2.690 -0.746 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.184 2.644 0.459 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.239 -0.880 0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.944 0.628 1.257 1.00 0.00 H new ATOM 448 N TYR A 32 -6.493 -1.947 -1.741 1.00 0.00 N ATOM 449 CA TYR A 32 -6.759 -3.300 -1.304 1.00 0.00 C ATOM 450 C TYR A 32 -8.152 -3.356 -0.698 1.00 0.00 C ATOM 451 O TYR A 32 -8.694 -2.323 -0.299 1.00 0.00 O ATOM 452 CB TYR A 32 -5.706 -3.742 -0.285 1.00 0.00 C ATOM 453 CG TYR A 32 -5.375 -5.217 -0.340 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.603 -5.728 -1.376 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.819 -6.097 0.640 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.282 -7.068 -1.438 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.499 -7.443 0.586 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.732 -7.922 -0.457 1.00 0.00 C ATOM 459 OH TYR A 32 -4.398 -9.258 -0.514 1.00 0.00 O ATOM 0 H TYR A 32 -6.231 -1.308 -0.991 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.709 -3.980 -2.154 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.793 -3.169 -0.450 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.060 -3.497 0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.247 -5.062 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.422 -5.726 1.455 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.681 -7.445 -2.252 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.848 -8.115 1.356 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.792 -9.727 0.251 1.00 0.00 H new ATOM 469 N PHE A 33 -8.726 -4.542 -0.638 1.00 0.00 N ATOM 470 CA PHE A 33 -10.101 -4.719 -0.180 1.00 0.00 C ATOM 471 C PHE A 33 -10.375 -3.949 1.116 1.00 0.00 C ATOM 472 O PHE A 33 -11.386 -3.252 1.230 1.00 0.00 O ATOM 473 CB PHE A 33 -10.390 -6.209 0.019 1.00 0.00 C ATOM 474 CG PHE A 33 -11.854 -6.533 0.111 1.00 0.00 C ATOM 475 CD1 PHE A 33 -12.615 -6.674 -1.039 1.00 0.00 C ATOM 476 CD2 PHE A 33 -12.470 -6.698 1.341 1.00 0.00 C ATOM 477 CE1 PHE A 33 -13.960 -6.974 -0.962 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.814 -6.997 1.423 1.00 0.00 C ATOM 479 CZ PHE A 33 -14.560 -7.135 0.271 1.00 0.00 C ATOM 0 H PHE A 33 -8.260 -5.410 -0.903 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.764 -4.315 -0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.954 -6.768 -0.809 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.894 -6.548 0.928 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.150 -6.548 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.891 -6.591 2.246 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.542 -7.083 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -14.282 -7.123 2.388 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.613 -7.369 0.333 1.00 0.00 H new ATOM 489 N LEU A 34 -9.457 -4.039 2.072 1.00 0.00 N ATOM 490 CA LEU A 34 -9.681 -3.449 3.389 1.00 0.00 C ATOM 491 C LEU A 34 -8.953 -2.119 3.570 1.00 0.00 C ATOM 492 O LEU A 34 -9.023 -1.522 4.642 1.00 0.00 O ATOM 493 CB LEU A 34 -9.255 -4.411 4.508 1.00 0.00 C ATOM 494 CG LEU A 34 -10.082 -5.694 4.650 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.572 -5.388 4.590 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.688 -6.712 3.591 1.00 0.00 C ATOM 0 H LEU A 34 -8.559 -4.510 1.963 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.753 -3.261 3.454 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.215 -4.691 4.341 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.293 -3.873 5.455 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.869 -6.129 5.627 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.138 -6.314 4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.837 -4.709 5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.810 -4.922 3.634 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.288 -7.614 3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.860 -6.292 2.600 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.633 -6.961 3.701 1.00 0.00 H new ATOM 508 N GLY A 35 -8.260 -1.640 2.547 1.00 0.00 N ATOM 509 CA GLY A 35 -7.576 -0.370 2.693 1.00 0.00 C ATOM 510 C GLY A 35 -6.564 -0.096 1.607 1.00 0.00 C ATOM 511 O GLY A 35 -6.765 -0.459 0.456 1.00 0.00 O ATOM 0 H GLY A 35 -8.159 -2.094 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.315 0.432 2.699 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.073 -0.348 3.660 1.00 0.00 H new ATOM 515 N THR A 36 -5.467 0.538 1.976 1.00 0.00 N ATOM 516 CA THR A 36 -4.474 0.964 1.007 1.00 0.00 C ATOM 517 C THR A 36 -3.172 0.193 1.186 1.00 0.00 C ATOM 518 O THR A 36 -2.566 0.221 2.255 1.00 0.00 O ATOM 519 CB THR A 36 -4.204 2.472 1.144 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.449 3.174 1.280 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.451 3.001 -0.069 1.00 0.00 C ATOM 0 H THR A 36 -5.240 0.770 2.943 1.00 0.00 H new ATOM 0 HA THR A 36 -4.868 0.758 0.012 1.00 0.00 H new ATOM 0 HB THR A 36 -3.590 2.633 2.030 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.621 3.696 0.468 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.272 4.069 0.051 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.497 2.481 -0.160 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.044 2.832 -0.968 1.00 0.00 H new ATOM 529 N CYS A 37 -2.762 -0.504 0.137 1.00 0.00 N ATOM 530 CA CYS A 37 -1.520 -1.245 0.132 1.00 0.00 C ATOM 531 C CYS A 37 -0.348 -0.320 -0.117 1.00 0.00 C ATOM 532 O CYS A 37 -0.018 -0.006 -1.265 1.00 0.00 O ATOM 533 CB CYS A 37 -1.549 -2.329 -0.939 1.00 0.00 C ATOM 534 SG CYS A 37 -2.098 -3.953 -0.338 1.00 0.00 S ATOM 0 H CYS A 37 -3.287 -0.569 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.403 -1.712 1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.209 -2.010 -1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.551 -2.430 -1.365 1.00 0.00 H new ATOM 539 N CYS A 38 0.267 0.120 0.960 1.00 0.00 N ATOM 540 CA CYS A 38 1.442 0.957 0.880 1.00 0.00 C ATOM 541 C CYS A 38 2.662 0.072 0.670 1.00 0.00 C ATOM 542 O CYS A 38 3.212 -0.501 1.618 1.00 0.00 O ATOM 543 CB CYS A 38 1.562 1.783 2.157 1.00 0.00 C ATOM 544 SG CYS A 38 0.074 2.765 2.536 1.00 0.00 S ATOM 0 H CYS A 38 -0.033 -0.092 1.912 1.00 0.00 H new ATOM 0 HA CYS A 38 1.367 1.647 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.769 1.115 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.416 2.454 2.066 1.00 0.00 H new ATOM 549 N THR A 39 3.069 -0.054 -0.581 1.00 0.00 N ATOM 550 CA THR A 39 4.056 -1.043 -0.963 1.00 0.00 C ATOM 551 C THR A 39 5.389 -0.426 -1.387 1.00 0.00 C ATOM 552 O THR A 39 5.480 0.252 -2.406 1.00 0.00 O ATOM 553 CB THR A 39 3.505 -1.917 -2.104 1.00 0.00 C ATOM 554 OG1 THR A 39 2.737 -1.110 -3.009 1.00 0.00 O ATOM 555 CG2 THR A 39 2.630 -3.032 -1.560 1.00 0.00 C ATOM 0 H THR A 39 2.728 0.521 -1.352 1.00 0.00 H new ATOM 0 HA THR A 39 4.252 -1.650 -0.079 1.00 0.00 H new ATOM 0 HB THR A 39 4.350 -2.361 -2.630 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.390 -1.671 -3.734 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.253 -3.635 -2.386 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.216 -3.661 -0.890 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.791 -2.602 -1.013 1.00 0.00 H new ATOM 563 N PRO A 40 6.433 -0.602 -0.573 1.00 0.00 N ATOM 564 CA PRO A 40 7.796 -0.332 -0.973 1.00 0.00 C ATOM 565 C PRO A 40 8.514 -1.616 -1.403 1.00 0.00 C ATOM 566 O PRO A 40 8.338 -2.094 -2.526 1.00 0.00 O ATOM 567 CB PRO A 40 8.402 0.238 0.311 1.00 0.00 C ATOM 568 CG PRO A 40 7.599 -0.355 1.437 1.00 0.00 C ATOM 569 CD PRO A 40 6.376 -1.011 0.830 1.00 0.00 C ATOM 0 HA PRO A 40 7.876 0.337 -1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.455 -0.028 0.399 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.346 1.327 0.321 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.192 -1.085 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.306 0.418 2.147 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.408 -2.096 0.934 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.458 -0.672 1.310 1.00 0.00 H new ATOM 577 N ALA A 41 9.278 -2.179 -0.478 1.00 0.00 N ATOM 578 CA ALA A 41 9.972 -3.444 -0.671 1.00 0.00 C ATOM 579 C ALA A 41 10.526 -3.894 0.672 1.00 0.00 C ATOM 580 O ALA A 41 11.627 -4.437 0.770 1.00 0.00 O ATOM 581 CB ALA A 41 11.091 -3.302 -1.695 1.00 0.00 C ATOM 0 H ALA A 41 9.435 -1.764 0.440 1.00 0.00 H new ATOM 0 HA ALA A 41 9.276 -4.190 -1.055 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.593 -4.261 -1.820 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.672 -2.984 -2.650 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.809 -2.559 -1.348 1.00 0.00 H new ATOM 587 N ASP A 42 9.736 -3.659 1.709 1.00 0.00 N ATOM 588 CA ASP A 42 10.201 -3.799 3.079 1.00 0.00 C ATOM 589 C ASP A 42 9.655 -5.076 3.708 1.00 0.00 C ATOM 590 O ASP A 42 8.575 -5.023 4.330 1.00 0.00 O ATOM 591 CB ASP A 42 9.763 -2.577 3.892 1.00 0.00 C ATOM 592 CG ASP A 42 10.518 -2.438 5.197 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.661 -1.938 5.170 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.973 -2.814 6.255 1.00 0.00 O ATOM 595 OXT ASP A 42 10.308 -6.134 3.577 1.00 0.00 O ATOM 0 H ASP A 42 8.762 -3.368 1.625 1.00 0.00 H new ATOM 0 HA ASP A 42 11.289 -3.863 3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.911 -1.677 3.295 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.696 -2.649 4.101 1.00 0.00 H new TER 600 ASP A 42