USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 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 17 THR OG1 : rot -125:sc= 1.3 USER MOD Set 1.2: A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 48:sc= 0.173 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 170:sc=-0.00495 (180deg=-0.117) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 11:sc= 0.00614 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -55:sc= 0.00545 USER MOD Single : A 23 ASN : amide:sc= 0.173 K(o=0.17,f=-5.2!) USER MOD Single : A 26 TYR OH : rot 70:sc= -0.198 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.276 -0.576 7.642 1.00 1.13 N ATOM 11 CA THR A 2 -0.395 -0.953 6.409 1.00 0.62 C ATOM 12 C THR A 2 0.623 -1.293 5.326 1.00 0.47 C ATOM 13 O THR A 2 1.104 -0.419 4.601 1.00 0.51 O ATOM 14 CB THR A 2 -1.335 0.167 5.924 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.657 1.433 5.947 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.583 0.237 6.790 1.00 1.00 C ATOM 0 HA THR A 2 -0.997 -1.838 6.614 1.00 0.62 H new ATOM 0 HB THR A 2 -1.632 -0.061 4.900 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.222 1.341 5.523 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.232 1.035 6.429 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.114 -0.713 6.740 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.299 0.440 7.822 1.00 1.00 H new ATOM 24 N THR A 3 0.945 -2.569 5.226 1.00 0.58 N ATOM 25 CA THR A 3 1.983 -3.038 4.325 1.00 0.55 C ATOM 26 C THR A 3 1.582 -4.363 3.674 1.00 0.43 C ATOM 27 O THR A 3 1.001 -5.232 4.325 1.00 0.53 O ATOM 28 CB THR A 3 3.309 -3.220 5.094 1.00 0.70 C ATOM 29 OG1 THR A 3 3.689 -1.976 5.704 1.00 1.12 O ATOM 30 CG2 THR A 3 4.427 -3.700 4.181 1.00 0.98 C ATOM 0 H THR A 3 0.496 -3.309 5.766 1.00 0.58 H new ATOM 0 HA THR A 3 2.116 -2.291 3.542 1.00 0.55 H new ATOM 0 HB THR A 3 3.149 -3.979 5.860 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.530 -2.095 6.193 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.344 -3.816 4.759 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.151 -4.658 3.741 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.588 -2.970 3.388 1.00 0.98 H new ATOM 38 N CYS A 4 1.874 -4.498 2.392 1.00 0.39 N ATOM 39 CA CYS A 4 1.630 -5.738 1.677 1.00 0.45 C ATOM 40 C CYS A 4 2.933 -6.240 1.071 1.00 0.38 C ATOM 41 O CYS A 4 3.954 -5.548 1.111 1.00 0.51 O ATOM 42 CB CYS A 4 0.585 -5.529 0.576 1.00 0.73 C ATOM 43 SG CYS A 4 1.126 -4.425 -0.770 1.00 1.01 S ATOM 0 H CYS A 4 2.283 -3.758 1.822 1.00 0.39 H new ATOM 0 HA CYS A 4 1.246 -6.479 2.378 1.00 0.45 H new ATOM 0 HB2 CYS A 4 0.322 -6.498 0.152 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.321 -5.120 1.024 1.00 0.73 H new ATOM 48 N TYR A 5 2.904 -7.442 0.527 1.00 0.47 N ATOM 49 CA TYR A 5 4.060 -7.997 -0.148 1.00 0.50 C ATOM 50 C TYR A 5 3.646 -8.550 -1.497 1.00 0.61 C ATOM 51 O TYR A 5 3.203 -9.693 -1.605 1.00 0.85 O ATOM 52 CB TYR A 5 4.719 -9.092 0.693 1.00 0.58 C ATOM 53 CG TYR A 5 5.294 -8.597 2.002 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.524 -7.956 2.043 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.605 -8.771 3.197 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.051 -7.499 3.233 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.127 -8.318 4.395 1.00 0.69 C ATOM 58 CZ TYR A 5 6.349 -7.691 4.412 1.00 0.70 C ATOM 59 OH TYR A 5 6.880 -7.218 5.593 1.00 0.81 O ATOM 0 H TYR A 5 2.088 -8.054 0.540 1.00 0.47 H new ATOM 0 HA TYR A 5 4.791 -7.201 -0.291 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.983 -9.869 0.901 1.00 0.58 H new ATOM 0 HB3 TYR A 5 5.515 -9.555 0.110 1.00 0.58 H new ATOM 0 HD1 TYR A 5 7.078 -7.812 1.127 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.646 -9.268 3.190 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.006 -6.994 3.246 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.576 -8.457 5.313 1.00 0.69 H new ATOM 0 HH TYR A 5 6.272 -7.428 6.332 1.00 0.81 H new ATOM 69 N CYS A 6 3.767 -7.726 -2.522 1.00 0.51 N ATOM 70 CA CYS A 6 3.434 -8.147 -3.869 1.00 0.62 C ATOM 71 C CYS A 6 4.563 -9.023 -4.397 1.00 0.70 C ATOM 72 O CYS A 6 5.622 -8.527 -4.789 1.00 0.69 O ATOM 73 CB CYS A 6 3.197 -6.929 -4.766 1.00 0.61 C ATOM 74 SG CYS A 6 1.874 -5.823 -4.158 1.00 1.20 S ATOM 0 H CYS A 6 4.093 -6.762 -2.447 1.00 0.51 H new ATOM 0 HA CYS A 6 2.510 -8.725 -3.865 1.00 0.62 H new ATOM 0 HB2 CYS A 6 4.124 -6.362 -4.848 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.942 -7.270 -5.769 1.00 0.61 H new ATOM 79 N GLY A 7 4.338 -10.330 -4.373 1.00 0.85 N ATOM 80 CA GLY A 7 5.413 -11.268 -4.609 1.00 0.97 C ATOM 81 C GLY A 7 6.343 -11.293 -3.415 1.00 0.93 C ATOM 82 O GLY A 7 6.007 -11.854 -2.372 1.00 1.01 O ATOM 0 H GLY A 7 3.429 -10.756 -4.194 1.00 0.85 H new ATOM 0 HA2 GLY A 7 5.007 -12.264 -4.786 1.00 0.97 H new ATOM 0 HA3 GLY A 7 5.965 -10.985 -5.505 1.00 0.97 H new ATOM 86 N LYS A 8 7.501 -10.668 -3.556 1.00 0.91 N ATOM 87 CA LYS A 8 8.396 -10.462 -2.436 1.00 0.94 C ATOM 88 C LYS A 8 8.676 -8.977 -2.253 1.00 0.79 C ATOM 89 O LYS A 8 9.498 -8.588 -1.423 1.00 0.86 O ATOM 90 CB LYS A 8 9.703 -11.227 -2.634 1.00 1.16 C ATOM 91 CG LYS A 8 9.538 -12.733 -2.557 1.00 1.65 C ATOM 92 CD LYS A 8 8.998 -13.161 -1.199 1.00 2.18 C ATOM 93 CE LYS A 8 8.919 -14.673 -1.079 1.00 3.07 C ATOM 94 NZ LYS A 8 10.267 -15.295 -1.029 1.00 3.65 N ATOM 0 H LYS A 8 7.842 -10.294 -4.442 1.00 0.91 H new ATOM 0 HA LYS A 8 7.912 -10.844 -1.537 1.00 0.94 H new ATOM 0 HB2 LYS A 8 10.125 -10.964 -3.604 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.420 -10.908 -1.877 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.860 -13.067 -3.342 1.00 1.65 H new ATOM 0 HG3 LYS A 8 10.498 -13.216 -2.738 1.00 1.65 H new ATOM 0 HD2 LYS A 8 9.639 -12.766 -0.411 1.00 2.18 H new ATOM 0 HD3 LYS A 8 8.008 -12.731 -1.049 1.00 2.18 H new ATOM 0 HE2 LYS A 8 8.363 -14.937 -0.179 1.00 3.07 H new ATOM 0 HE3 LYS A 8 8.364 -15.076 -1.926 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 10.176 -16.300 -0.778 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 10.723 -15.210 -1.960 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 10.846 -14.811 -0.314 1.00 3.65 H new ATOM 108 N THR A 9 7.979 -8.152 -3.022 1.00 0.66 N ATOM 109 CA THR A 9 8.184 -6.716 -2.974 1.00 0.55 C ATOM 110 C THR A 9 7.279 -6.074 -1.930 1.00 0.42 C ATOM 111 O THR A 9 6.050 -6.190 -1.996 1.00 0.42 O ATOM 112 CB THR A 9 7.920 -6.068 -4.346 1.00 0.55 C ATOM 113 OG1 THR A 9 8.646 -6.769 -5.363 1.00 0.72 O ATOM 114 CG2 THR A 9 8.338 -4.607 -4.346 1.00 0.50 C ATOM 0 H THR A 9 7.267 -8.455 -3.686 1.00 0.66 H new ATOM 0 HA THR A 9 9.225 -6.547 -2.700 1.00 0.55 H new ATOM 0 HB THR A 9 6.851 -6.126 -4.549 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.473 -6.354 -6.234 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.141 -4.172 -5.326 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.770 -4.066 -3.589 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.402 -4.533 -4.123 1.00 0.50 H new ATOM 122 N ILE A 10 7.898 -5.403 -0.966 1.00 0.39 N ATOM 123 CA ILE A 10 7.166 -4.732 0.095 1.00 0.32 C ATOM 124 C ILE A 10 6.454 -3.492 -0.440 1.00 0.24 C ATOM 125 O ILE A 10 7.080 -2.587 -1.007 1.00 0.31 O ATOM 126 CB ILE A 10 8.096 -4.353 1.280 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.328 -3.560 2.341 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.309 -3.571 0.802 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.164 -3.188 3.549 1.00 1.06 C ATOM 0 H ILE A 10 8.912 -5.310 -0.900 1.00 0.39 H new ATOM 0 HA ILE A 10 6.418 -5.431 0.469 1.00 0.32 H new ATOM 0 HB ILE A 10 8.451 -5.279 1.732 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.936 -2.650 1.888 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.471 -4.147 2.671 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.940 -3.321 1.655 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.877 -4.176 0.096 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.981 -2.654 0.312 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.552 -2.628 4.256 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.535 -4.094 4.028 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.007 -2.574 3.233 1.00 1.06 H new ATOM 141 N GLY A 11 5.142 -3.476 -0.282 1.00 0.22 N ATOM 142 CA GLY A 11 4.346 -2.357 -0.729 1.00 0.32 C ATOM 143 C GLY A 11 3.601 -1.714 0.419 1.00 0.28 C ATOM 144 O GLY A 11 3.326 -2.366 1.425 1.00 0.36 O ATOM 0 H GLY A 11 4.609 -4.229 0.154 1.00 0.22 H new ATOM 0 HA2 GLY A 11 4.990 -1.618 -1.206 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.634 -2.693 -1.483 1.00 0.32 H new ATOM 148 N ILE A 12 3.279 -0.442 0.283 1.00 0.25 N ATOM 149 CA ILE A 12 2.591 0.280 1.339 1.00 0.25 C ATOM 150 C ILE A 12 1.138 0.529 0.931 1.00 0.22 C ATOM 151 O ILE A 12 0.853 0.950 -0.192 1.00 0.22 O ATOM 152 CB ILE A 12 3.343 1.598 1.689 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.743 2.296 2.927 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.372 2.539 0.493 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.527 3.154 2.645 1.00 0.29 C ATOM 0 H ILE A 12 3.482 0.114 -0.548 1.00 0.25 H new ATOM 0 HA ILE A 12 2.583 -0.324 2.246 1.00 0.25 H new ATOM 0 HB ILE A 12 4.369 1.328 1.939 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.472 1.536 3.660 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.512 2.919 3.384 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.902 3.453 0.762 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.883 2.054 -0.339 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.352 2.785 0.199 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.176 3.603 3.574 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.793 3.941 1.939 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.737 2.536 2.219 1.00 0.29 H new ATOM 167 N TYR A 13 0.225 0.230 1.840 1.00 0.24 N ATOM 168 CA TYR A 13 -1.200 0.287 1.549 1.00 0.23 C ATOM 169 C TYR A 13 -1.757 1.698 1.738 1.00 0.21 C ATOM 170 O TYR A 13 -1.822 2.211 2.858 1.00 0.26 O ATOM 171 CB TYR A 13 -1.942 -0.713 2.441 1.00 0.28 C ATOM 172 CG TYR A 13 -3.450 -0.632 2.362 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.112 -0.612 1.141 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.211 -0.573 3.521 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.491 -0.533 1.081 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.588 -0.497 3.468 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.223 -0.477 2.246 1.00 0.64 C ATOM 178 OH TYR A 13 -7.595 -0.406 2.189 1.00 0.80 O ATOM 0 H TYR A 13 0.447 -0.057 2.793 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.350 0.020 0.503 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.631 -1.722 2.169 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.637 -0.553 3.475 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.541 -0.659 0.225 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.717 -0.587 4.481 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.992 -0.515 0.124 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.165 -0.453 4.380 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.894 -0.580 1.272 1.00 0.80 H new ATOM 188 N TRP A 14 -2.149 2.313 0.631 1.00 0.20 N ATOM 189 CA TRP A 14 -2.778 3.622 0.653 1.00 0.20 C ATOM 190 C TRP A 14 -4.292 3.475 0.623 1.00 0.21 C ATOM 191 O TRP A 14 -4.835 2.732 -0.195 1.00 0.27 O ATOM 192 CB TRP A 14 -2.335 4.457 -0.550 1.00 0.23 C ATOM 193 CG TRP A 14 -0.869 4.755 -0.588 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.103 4.007 -1.184 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.210 5.897 -0.026 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.328 4.607 -1.018 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.161 5.767 -0.311 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.645 7.012 0.695 1.00 0.35 C ATOM 199 CZ2 TRP A 14 2.098 6.712 0.097 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.286 7.949 1.100 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.646 7.793 0.798 1.00 0.47 C ATOM 0 H TRP A 14 -2.040 1.919 -0.303 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.474 4.127 1.570 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.610 3.930 -1.464 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.885 5.398 -0.546 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.065 3.079 -1.710 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.217 4.247 -1.365 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.691 7.139 0.932 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 3.147 6.594 -0.133 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.039 8.815 1.658 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.350 8.543 1.126 1.00 0.47 H new ATOM 212 N PHE A 15 -4.968 4.176 1.515 1.00 0.32 N ATOM 213 CA PHE A 15 -6.420 4.171 1.541 1.00 0.38 C ATOM 214 C PHE A 15 -6.944 5.546 1.148 1.00 0.41 C ATOM 215 O PHE A 15 -6.390 6.568 1.553 1.00 0.57 O ATOM 216 CB PHE A 15 -6.923 3.774 2.931 1.00 0.46 C ATOM 217 CG PHE A 15 -8.423 3.684 3.038 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.123 2.701 2.357 1.00 0.65 C ATOM 219 CD2 PHE A 15 -9.129 4.582 3.823 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.499 2.615 2.458 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.505 4.502 3.926 1.00 0.70 C ATOM 222 CZ PHE A 15 -11.191 3.517 3.244 1.00 0.75 C ATOM 0 H PHE A 15 -4.534 4.757 2.232 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.791 3.438 0.825 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.491 2.810 3.200 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.560 4.500 3.658 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.588 1.994 1.740 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.598 5.353 4.361 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.033 1.844 1.923 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -11.043 5.209 4.539 1.00 0.70 H new ATOM 0 HZ PHE A 15 -12.266 3.451 3.324 1.00 0.75 H new ATOM 232 N GLY A 16 -7.989 5.566 0.334 1.00 0.50 N ATOM 233 CA GLY A 16 -8.548 6.824 -0.121 1.00 0.60 C ATOM 234 C GLY A 16 -8.146 7.138 -1.547 1.00 0.65 C ATOM 235 O GLY A 16 -8.991 7.449 -2.385 1.00 1.07 O ATOM 0 H GLY A 16 -8.461 4.734 -0.020 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.635 6.785 -0.051 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.215 7.628 0.535 1.00 0.60 H new ATOM 239 N THR A 17 -6.852 7.054 -1.822 1.00 0.46 N ATOM 240 CA THR A 17 -6.355 7.269 -3.171 1.00 0.47 C ATOM 241 C THR A 17 -6.388 5.969 -3.963 1.00 0.50 C ATOM 242 O THR A 17 -6.272 4.880 -3.398 1.00 0.57 O ATOM 243 CB THR A 17 -4.919 7.851 -3.184 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.454 7.991 -4.533 1.00 0.56 O ATOM 245 CG2 THR A 17 -3.951 6.971 -2.408 1.00 0.47 C ATOM 0 H THR A 17 -6.132 6.840 -1.132 1.00 0.46 H new ATOM 0 HA THR A 17 -7.014 8.001 -3.638 1.00 0.47 H new ATOM 0 HB THR A 17 -4.958 8.828 -2.702 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.606 7.511 -4.638 1.00 0.56 H new ATOM 0 HG21 THR A 17 -2.954 7.411 -2.439 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.281 6.893 -1.372 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.923 5.978 -2.856 1.00 0.47 H new ATOM 253 N LYS A 18 -6.572 6.092 -5.266 1.00 0.58 N ATOM 254 CA LYS A 18 -6.571 4.946 -6.157 1.00 0.69 C ATOM 255 C LYS A 18 -5.380 5.036 -7.096 1.00 0.64 C ATOM 256 O LYS A 18 -5.259 4.265 -8.051 1.00 0.71 O ATOM 257 CB LYS A 18 -7.870 4.893 -6.956 1.00 0.91 C ATOM 258 CG LYS A 18 -9.105 4.747 -6.085 1.00 1.70 C ATOM 259 CD LYS A 18 -10.380 4.799 -6.906 1.00 2.32 C ATOM 260 CE LYS A 18 -11.605 4.597 -6.033 1.00 3.29 C ATOM 261 NZ LYS A 18 -12.868 4.734 -6.802 1.00 3.98 N ATOM 0 H LYS A 18 -6.726 6.985 -5.734 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.495 4.034 -5.565 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.959 5.801 -7.552 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.825 4.057 -7.654 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -9.059 3.802 -5.544 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.120 5.541 -5.339 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.448 5.760 -7.416 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.350 4.030 -7.678 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.565 3.608 -5.576 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.595 5.324 -5.221 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -13.679 4.588 -6.167 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -12.920 5.686 -7.217 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -12.891 4.024 -7.561 1.00 3.98 H new ATOM 275 N THR A 19 -4.508 5.991 -6.814 1.00 0.62 N ATOM 276 CA THR A 19 -3.327 6.217 -7.621 1.00 0.69 C ATOM 277 C THR A 19 -2.094 6.298 -6.735 1.00 0.60 C ATOM 278 O THR A 19 -2.156 6.846 -5.634 1.00 0.89 O ATOM 279 CB THR A 19 -3.460 7.518 -8.438 1.00 0.84 C ATOM 280 OG1 THR A 19 -3.950 8.573 -7.599 1.00 1.60 O ATOM 281 CG2 THR A 19 -4.404 7.330 -9.617 1.00 1.50 C ATOM 0 H THR A 19 -4.601 6.627 -6.022 1.00 0.62 H new ATOM 0 HA THR A 19 -3.224 5.379 -8.311 1.00 0.69 H new ATOM 0 HB THR A 19 -2.474 7.779 -8.821 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.031 9.397 -8.123 1.00 1.60 H new ATOM 0 HG21 THR A 19 -4.479 8.263 -10.175 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.019 6.546 -10.270 1.00 1.50 H new ATOM 0 HG23 THR A 19 -5.391 7.046 -9.251 1.00 1.50 H new ATOM 289 N CYS A 20 -0.990 5.730 -7.201 1.00 0.60 N ATOM 290 CA CYS A 20 0.263 5.785 -6.462 1.00 0.62 C ATOM 291 C CYS A 20 0.845 7.191 -6.523 1.00 0.52 C ATOM 292 O CYS A 20 1.214 7.671 -7.600 1.00 0.65 O ATOM 293 CB CYS A 20 1.267 4.776 -7.022 1.00 0.87 C ATOM 294 SG CYS A 20 0.739 3.043 -6.846 1.00 0.91 S ATOM 0 H CYS A 20 -0.937 5.226 -8.086 1.00 0.60 H new ATOM 0 HA CYS A 20 0.061 5.528 -5.422 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.434 4.990 -8.078 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.223 4.909 -6.515 1.00 0.87 H new ATOM 299 N PRO A 21 0.924 7.871 -5.369 1.00 0.45 N ATOM 300 CA PRO A 21 1.402 9.249 -5.301 1.00 0.56 C ATOM 301 C PRO A 21 2.860 9.382 -5.737 1.00 0.71 C ATOM 302 O PRO A 21 3.718 8.575 -5.364 1.00 0.82 O ATOM 303 CB PRO A 21 1.235 9.635 -3.825 1.00 0.62 C ATOM 304 CG PRO A 21 1.118 8.347 -3.084 1.00 0.51 C ATOM 305 CD PRO A 21 0.548 7.345 -4.046 1.00 0.49 C ATOM 0 HA PRO A 21 0.846 9.899 -5.977 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.089 10.214 -3.472 1.00 0.62 H new ATOM 0 HB3 PRO A 21 0.349 10.253 -3.679 1.00 0.62 H new ATOM 0 HG2 PRO A 21 2.092 8.021 -2.718 1.00 0.51 H new ATOM 0 HG3 PRO A 21 0.471 8.459 -2.214 1.00 0.51 H new ATOM 0 HD2 PRO A 21 0.962 6.351 -3.879 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.534 7.262 -3.942 1.00 0.49 H new ATOM 313 N SER A 22 3.126 10.402 -6.540 1.00 0.99 N ATOM 314 CA SER A 22 4.466 10.671 -7.036 1.00 1.26 C ATOM 315 C SER A 22 5.296 11.378 -5.961 1.00 1.32 C ATOM 316 O SER A 22 5.818 12.472 -6.174 1.00 1.83 O ATOM 317 CB SER A 22 4.373 11.526 -8.306 1.00 1.68 C ATOM 318 OG SER A 22 5.607 11.573 -9.009 1.00 2.07 O ATOM 0 H SER A 22 2.421 11.064 -6.865 1.00 0.99 H new ATOM 0 HA SER A 22 4.962 9.731 -7.278 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.599 11.122 -8.959 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.069 12.538 -8.040 1.00 1.68 H new ATOM 0 HG SER A 22 6.314 11.887 -8.408 1.00 2.07 H new ATOM 324 N ASN A 23 5.389 10.747 -4.798 1.00 1.04 N ATOM 325 CA ASN A 23 6.132 11.306 -3.675 1.00 1.20 C ATOM 326 C ASN A 23 7.279 10.386 -3.261 1.00 1.07 C ATOM 327 O ASN A 23 8.178 10.796 -2.526 1.00 1.27 O ATOM 328 CB ASN A 23 5.190 11.559 -2.488 1.00 1.39 C ATOM 329 CG ASN A 23 4.590 10.287 -1.913 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.453 9.277 -2.604 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.221 10.330 -0.644 1.00 1.61 N ATOM 0 H ASN A 23 4.957 9.843 -4.607 1.00 1.04 H new ATOM 0 HA ASN A 23 6.562 12.256 -3.991 1.00 1.20 H new ATOM 0 HB2 ASN A 23 5.738 12.081 -1.703 1.00 1.39 H new ATOM 0 HB3 ASN A 23 4.384 12.220 -2.807 1.00 1.39 H new ATOM 0 HD21 ASN A 23 3.807 9.508 -0.205 1.00 1.61 H new ATOM 0 HD22 ASN A 23 4.351 11.185 -0.104 1.00 1.61 H new ATOM 338 N ARG A 24 7.222 9.135 -3.707 1.00 0.95 N ATOM 339 CA ARG A 24 8.309 8.183 -3.473 1.00 1.02 C ATOM 340 C ARG A 24 8.803 7.587 -4.783 1.00 1.13 C ATOM 341 O ARG A 24 9.956 7.179 -4.896 1.00 1.71 O ATOM 342 CB ARG A 24 7.875 7.040 -2.549 1.00 1.06 C ATOM 343 CG ARG A 24 8.030 7.327 -1.064 1.00 1.42 C ATOM 344 CD ARG A 24 7.030 8.355 -0.577 1.00 1.41 C ATOM 345 NE ARG A 24 7.183 8.652 0.847 1.00 2.03 N ATOM 346 CZ ARG A 24 7.233 9.887 1.340 1.00 2.71 C ATOM 347 NH1 ARG A 24 7.265 10.925 0.520 1.00 3.19 N ATOM 348 NH2 ARG A 24 7.296 10.077 2.648 1.00 3.39 N ATOM 0 H ARG A 24 6.435 8.754 -4.233 1.00 0.95 H new ATOM 0 HA ARG A 24 9.113 8.742 -2.994 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.830 6.804 -2.752 1.00 1.06 H new ATOM 0 HB3 ARG A 24 8.456 6.151 -2.796 1.00 1.06 H new ATOM 0 HG2 ARG A 24 7.903 6.402 -0.501 1.00 1.42 H new ATOM 0 HG3 ARG A 24 9.041 7.683 -0.867 1.00 1.42 H new ATOM 0 HD2 ARG A 24 7.149 9.274 -1.152 1.00 1.41 H new ATOM 0 HD3 ARG A 24 6.019 7.991 -0.763 1.00 1.41 H new ATOM 0 HE ARG A 24 7.255 7.870 1.498 1.00 2.03 H new ATOM 0 HH11 ARG A 24 7.251 10.778 -0.489 1.00 3.19 H new ATOM 0 HH12 ARG A 24 7.303 11.872 0.897 1.00 3.19 H new ATOM 0 HH21 ARG A 24 7.306 9.276 3.280 1.00 3.39 H new ATOM 0 HH22 ARG A 24 7.334 11.024 3.024 1.00 3.39 H new ATOM 362 N GLY A 25 7.921 7.542 -5.772 1.00 0.93 N ATOM 363 CA GLY A 25 8.272 6.939 -7.040 1.00 1.10 C ATOM 364 C GLY A 25 7.832 5.491 -7.127 1.00 0.81 C ATOM 365 O GLY A 25 8.486 4.677 -7.783 1.00 0.78 O ATOM 0 H GLY A 25 6.972 7.911 -5.718 1.00 0.93 H new ATOM 0 HA2 GLY A 25 7.812 7.506 -7.850 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.351 6.998 -7.182 1.00 1.10 H new ATOM 369 N TYR A 26 6.726 5.172 -6.453 1.00 0.71 N ATOM 370 CA TYR A 26 6.152 3.828 -6.497 1.00 0.50 C ATOM 371 C TYR A 26 5.980 3.370 -7.938 1.00 0.49 C ATOM 372 O TYR A 26 5.346 4.052 -8.746 1.00 0.71 O ATOM 373 CB TYR A 26 4.807 3.791 -5.772 1.00 0.51 C ATOM 374 CG TYR A 26 4.897 4.187 -4.320 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.468 3.335 -3.384 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.401 5.406 -3.884 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.538 3.687 -2.052 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.470 5.768 -2.555 1.00 2.02 C ATOM 379 CZ TYR A 26 5.092 4.929 -1.654 1.00 2.61 C ATOM 380 OH TYR A 26 5.103 5.262 -0.319 1.00 3.45 O ATOM 0 H TYR A 26 6.209 5.829 -5.869 1.00 0.71 H new ATOM 0 HA TYR A 26 6.838 3.149 -5.991 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.111 4.458 -6.280 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.393 2.785 -5.841 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.863 2.382 -3.704 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.953 6.083 -4.597 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.939 2.995 -1.327 1.00 2.35 H new ATOM 0 HE2 TYR A 26 4.040 6.701 -2.222 1.00 2.02 H new ATOM 0 HH TYR A 26 6.029 5.372 -0.017 1.00 3.45 H new ATOM 390 N THR A 27 6.535 2.215 -8.251 1.00 0.41 N ATOM 391 CA THR A 27 6.638 1.778 -9.630 1.00 0.53 C ATOM 392 C THR A 27 5.648 0.651 -9.928 1.00 0.45 C ATOM 393 O THR A 27 5.531 0.191 -11.063 1.00 0.67 O ATOM 394 CB THR A 27 8.073 1.306 -9.928 1.00 0.66 C ATOM 395 OG1 THR A 27 9.008 2.095 -9.171 1.00 1.18 O ATOM 396 CG2 THR A 27 8.398 1.428 -11.410 1.00 1.33 C ATOM 0 H THR A 27 6.922 1.562 -7.569 1.00 0.41 H new ATOM 0 HA THR A 27 6.394 2.625 -10.272 1.00 0.53 H new ATOM 0 HB THR A 27 8.150 0.257 -9.643 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.921 1.792 -9.361 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.418 1.087 -11.588 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.705 0.815 -11.986 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.304 2.469 -11.718 1.00 1.33 H new ATOM 404 N GLY A 28 4.942 0.211 -8.900 1.00 0.29 N ATOM 405 CA GLY A 28 3.956 -0.830 -9.074 1.00 0.31 C ATOM 406 C GLY A 28 2.805 -0.675 -8.109 1.00 0.29 C ATOM 407 O GLY A 28 2.947 -0.036 -7.064 1.00 0.35 O ATOM 0 H GLY A 28 5.035 0.558 -7.945 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.579 -0.807 -10.097 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.425 -1.803 -8.928 1.00 0.31 H new ATOM 411 N SER A 29 1.668 -1.262 -8.446 1.00 0.31 N ATOM 412 CA SER A 29 0.482 -1.132 -7.623 1.00 0.34 C ATOM 413 C SER A 29 -0.255 -2.460 -7.479 1.00 0.37 C ATOM 414 O SER A 29 -0.387 -3.224 -8.438 1.00 0.52 O ATOM 415 CB SER A 29 -0.446 -0.088 -8.235 1.00 0.43 C ATOM 416 OG SER A 29 -0.740 -0.396 -9.590 1.00 0.96 O ATOM 0 H SER A 29 1.544 -1.832 -9.283 1.00 0.31 H new ATOM 0 HA SER A 29 0.793 -0.818 -6.627 1.00 0.34 H new ATOM 0 HB2 SER A 29 -1.371 -0.039 -7.661 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.019 0.896 -8.175 1.00 0.43 H new ATOM 0 HG SER A 29 -1.338 0.287 -9.959 1.00 0.96 H new ATOM 422 N CYS A 30 -0.717 -2.730 -6.270 1.00 0.34 N ATOM 423 CA CYS A 30 -1.570 -3.878 -6.002 1.00 0.40 C ATOM 424 C CYS A 30 -2.896 -3.393 -5.425 1.00 0.37 C ATOM 425 O CYS A 30 -2.934 -2.810 -4.339 1.00 0.43 O ATOM 426 CB CYS A 30 -0.880 -4.852 -5.041 1.00 0.55 C ATOM 427 SG CYS A 30 0.606 -5.654 -5.736 1.00 1.01 S ATOM 0 H CYS A 30 -0.513 -2.162 -5.448 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.759 -4.412 -6.933 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.600 -4.315 -4.135 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.593 -5.623 -4.748 1.00 0.55 H new ATOM 432 N GLY A 31 -3.974 -3.595 -6.180 1.00 0.39 N ATOM 433 CA GLY A 31 -5.288 -3.133 -5.762 1.00 0.40 C ATOM 434 C GLY A 31 -5.741 -3.739 -4.449 1.00 0.40 C ATOM 435 O GLY A 31 -5.500 -4.918 -4.184 1.00 0.49 O ATOM 0 H GLY A 31 -3.960 -4.074 -7.080 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.272 -2.047 -5.668 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.015 -3.375 -6.537 1.00 0.40 H new ATOM 439 N TYR A 32 -6.399 -2.935 -3.625 1.00 0.38 N ATOM 440 CA TYR A 32 -6.887 -3.393 -2.335 1.00 0.42 C ATOM 441 C TYR A 32 -8.293 -2.854 -2.089 1.00 0.42 C ATOM 442 O TYR A 32 -8.803 -2.076 -2.892 1.00 0.41 O ATOM 443 CB TYR A 32 -5.939 -2.933 -1.227 1.00 0.47 C ATOM 444 CG TYR A 32 -5.467 -4.045 -0.318 1.00 0.63 C ATOM 445 CD1 TYR A 32 -6.213 -4.437 0.785 1.00 0.97 C ATOM 446 CD2 TYR A 32 -4.271 -4.704 -0.568 1.00 1.00 C ATOM 447 CE1 TYR A 32 -5.779 -5.453 1.615 1.00 1.30 C ATOM 448 CE2 TYR A 32 -3.832 -5.721 0.255 1.00 1.29 C ATOM 449 CZ TYR A 32 -4.588 -6.091 1.344 1.00 1.34 C ATOM 450 OH TYR A 32 -4.157 -7.109 2.162 1.00 1.75 O ATOM 0 H TYR A 32 -6.607 -1.958 -3.830 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.926 -4.482 -2.333 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -5.070 -2.456 -1.681 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.441 -2.175 -0.626 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -7.148 -3.940 0.998 1.00 0.97 H new ATOM 0 HD2 TYR A 32 -3.674 -4.416 -1.421 1.00 1.00 H new ATOM 0 HE1 TYR A 32 -6.370 -5.745 2.471 1.00 1.30 H new ATOM 0 HE2 TYR A 32 -2.900 -6.224 0.046 1.00 1.29 H new ATOM 0 HH TYR A 32 -3.301 -7.453 1.832 1.00 1.75 H new ATOM 460 N PHE A 33 -8.900 -3.269 -0.978 1.00 0.48 N ATOM 461 CA PHE A 33 -10.273 -2.879 -0.637 1.00 0.54 C ATOM 462 C PHE A 33 -10.432 -1.360 -0.580 1.00 0.56 C ATOM 463 O PHE A 33 -10.090 -0.733 0.424 1.00 1.24 O ATOM 464 CB PHE A 33 -10.676 -3.485 0.712 1.00 0.64 C ATOM 465 CG PHE A 33 -10.632 -4.986 0.745 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.722 -5.734 0.334 1.00 1.18 C ATOM 467 CD2 PHE A 33 -9.502 -5.646 1.198 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.685 -7.114 0.372 1.00 1.63 C ATOM 469 CE2 PHE A 33 -9.457 -7.026 1.238 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.550 -7.761 0.825 1.00 1.96 C ATOM 0 H PHE A 33 -8.460 -3.881 -0.291 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.925 -3.261 -1.423 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -10.015 -3.095 1.486 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.685 -3.156 0.960 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -12.611 -5.233 -0.020 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.645 -5.075 1.524 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.541 -7.687 0.048 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -8.569 -7.529 1.592 1.00 1.86 H new ATOM 0 HZ PHE A 33 -10.519 -8.840 0.856 1.00 1.96 H new ATOM 480 N LEU A 34 -10.946 -0.785 -1.666 1.00 0.56 N ATOM 481 CA LEU A 34 -11.160 0.662 -1.775 1.00 0.53 C ATOM 482 C LEU A 34 -9.845 1.427 -1.635 1.00 0.43 C ATOM 483 O LEU A 34 -9.835 2.635 -1.386 1.00 0.49 O ATOM 484 CB LEU A 34 -12.167 1.148 -0.727 1.00 0.63 C ATOM 485 CG LEU A 34 -13.559 0.519 -0.818 1.00 0.92 C ATOM 486 CD1 LEU A 34 -14.457 1.064 0.279 1.00 1.75 C ATOM 487 CD2 LEU A 34 -14.175 0.768 -2.188 1.00 1.57 C ATOM 0 H LEU A 34 -11.227 -1.307 -2.496 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.568 0.859 -2.766 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.760 0.948 0.264 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -12.268 2.229 -0.818 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.460 -0.558 -0.682 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -15.444 0.608 0.202 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -14.025 0.831 1.252 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.548 2.145 0.171 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -15.164 0.312 -2.230 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.262 1.841 -2.358 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.540 0.329 -2.958 1.00 1.57 H new ATOM 499 N GLY A 35 -8.740 0.724 -1.822 1.00 0.34 N ATOM 500 CA GLY A 35 -7.439 1.330 -1.670 1.00 0.34 C ATOM 501 C GLY A 35 -6.433 0.756 -2.641 1.00 0.28 C ATOM 502 O GLY A 35 -6.784 -0.055 -3.503 1.00 0.33 O ATOM 0 H GLY A 35 -8.723 -0.263 -2.078 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.519 2.406 -1.824 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -7.086 1.180 -0.650 1.00 0.34 H new ATOM 506 N ILE A 36 -5.186 1.163 -2.504 1.00 0.24 N ATOM 507 CA ILE A 36 -4.143 0.711 -3.402 1.00 0.23 C ATOM 508 C ILE A 36 -2.827 0.527 -2.650 1.00 0.22 C ATOM 509 O ILE A 36 -2.367 1.419 -1.942 1.00 0.26 O ATOM 510 CB ILE A 36 -3.965 1.695 -4.587 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.905 1.190 -5.564 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.616 3.094 -4.090 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.760 2.057 -6.796 1.00 0.37 C ATOM 0 H ILE A 36 -4.871 1.807 -1.778 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.443 -0.255 -3.809 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.916 1.751 -5.117 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.945 1.137 -5.051 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.159 0.175 -5.871 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.497 3.764 -4.942 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.416 3.462 -3.448 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.685 3.057 -3.524 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.991 1.640 -7.446 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.709 2.090 -7.332 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.476 3.067 -6.499 1.00 0.37 H new ATOM 525 N CYS A 37 -2.242 -0.651 -2.776 1.00 0.24 N ATOM 526 CA CYS A 37 -0.974 -0.931 -2.131 1.00 0.27 C ATOM 527 C CYS A 37 0.149 -0.723 -3.136 1.00 0.24 C ATOM 528 O CYS A 37 0.327 -1.518 -4.058 1.00 0.33 O ATOM 529 CB CYS A 37 -0.955 -2.360 -1.583 1.00 0.37 C ATOM 530 SG CYS A 37 0.302 -2.637 -0.291 1.00 1.11 S ATOM 0 H CYS A 37 -2.624 -1.426 -3.318 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.835 -0.252 -1.290 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.938 -2.596 -1.176 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.775 -3.052 -2.406 1.00 0.37 H new ATOM 535 N CYS A 38 0.883 0.362 -2.976 1.00 0.23 N ATOM 536 CA CYS A 38 1.899 0.740 -3.943 1.00 0.25 C ATOM 537 C CYS A 38 3.281 0.284 -3.501 1.00 0.20 C ATOM 538 O CYS A 38 3.659 0.436 -2.340 1.00 0.21 O ATOM 539 CB CYS A 38 1.884 2.251 -4.155 1.00 0.35 C ATOM 540 SG CYS A 38 0.330 2.876 -4.866 1.00 1.14 S ATOM 0 H CYS A 38 0.795 0.999 -2.184 1.00 0.23 H new ATOM 0 HA CYS A 38 1.669 0.244 -4.886 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.060 2.745 -3.199 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.710 2.525 -4.812 1.00 0.35 H new ATOM 545 N TYR A 39 4.034 -0.265 -4.439 1.00 0.21 N ATOM 546 CA TYR A 39 5.369 -0.750 -4.159 1.00 0.21 C ATOM 547 C TYR A 39 6.360 -0.182 -5.168 1.00 0.25 C ATOM 548 O TYR A 39 5.969 0.281 -6.244 1.00 0.29 O ATOM 549 CB TYR A 39 5.398 -2.286 -4.170 1.00 0.24 C ATOM 550 CG TYR A 39 4.913 -2.927 -5.455 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.786 -3.192 -6.504 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.583 -3.287 -5.606 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.344 -3.793 -7.668 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.133 -3.890 -6.764 1.00 0.41 C ATOM 555 CZ TYR A 39 4.016 -4.141 -7.791 1.00 0.46 C ATOM 556 OH TYR A 39 3.561 -4.739 -8.947 1.00 0.57 O ATOM 0 H TYR A 39 3.738 -0.385 -5.408 1.00 0.21 H new ATOM 0 HA TYR A 39 5.661 -0.413 -3.164 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.419 -2.616 -3.980 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.786 -2.652 -3.346 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.828 -2.924 -6.408 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.886 -3.092 -4.804 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.034 -3.988 -8.475 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.093 -4.164 -6.864 1.00 0.41 H new ATOM 0 HH TYR A 39 2.601 -4.919 -8.866 1.00 0.57 H new ATOM 566 N PRO A 40 7.655 -0.182 -4.833 1.00 0.28 N ATOM 567 CA PRO A 40 8.151 -0.649 -3.544 1.00 0.27 C ATOM 568 C PRO A 40 8.228 0.471 -2.512 1.00 0.31 C ATOM 569 O PRO A 40 8.282 1.652 -2.866 1.00 0.48 O ATOM 570 CB PRO A 40 9.547 -1.152 -3.900 1.00 0.45 C ATOM 571 CG PRO A 40 9.992 -0.306 -5.051 1.00 0.46 C ATOM 572 CD PRO A 40 8.753 0.260 -5.704 1.00 0.36 C ATOM 0 HA PRO A 40 7.504 -1.399 -3.088 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.228 -1.054 -3.054 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.527 -2.207 -4.173 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.645 0.496 -4.707 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.564 -0.899 -5.764 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.798 1.347 -5.769 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.631 -0.115 -6.720 1.00 0.36 H new ATOM 580 N VAL A 41 8.197 0.099 -1.238 1.00 0.32 N ATOM 581 CA VAL A 41 8.405 1.059 -0.162 1.00 0.50 C ATOM 582 C VAL A 41 9.884 1.435 -0.108 1.00 0.62 C ATOM 583 O VAL A 41 10.634 0.964 0.752 1.00 0.74 O ATOM 584 CB VAL A 41 7.964 0.498 1.212 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.018 1.578 2.282 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.569 -0.091 1.124 1.00 1.13 C ATOM 0 H VAL A 41 8.030 -0.858 -0.926 1.00 0.32 H new ATOM 0 HA VAL A 41 7.793 1.936 -0.371 1.00 0.50 H new ATOM 0 HB VAL A 41 8.658 -0.294 1.492 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.704 1.159 3.238 1.00 1.31 H new ATOM 0 HG12 VAL A 41 9.037 1.954 2.368 1.00 1.31 H new ATOM 0 HG13 VAL A 41 7.352 2.396 2.008 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.276 -0.480 2.099 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.866 0.683 0.816 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.561 -0.900 0.393 1.00 1.13 H new