USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 364 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 Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= -0.772 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.485 USER MOD Single : A 36 GLN : amide:sc= -0.399 X(o=-0.4,f=-0.4) USER MOD Single : A 40 THR OG1 : rot 60:sc= -1.56 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 1.53 K(o=1.5,f=-7.6!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00752 USER MOD Single : A 58 GLN : amide:sc= -0.0576 K(o=-0.058,f=-1) USER MOD Single : A 61 GLN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.0336 X(o=-0.034,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.036 -1.176 -4.032 1.00 72.10 N ATOM 19 CA GLY A 20 0.896 -1.487 -5.443 1.00 11.33 C ATOM 20 C GLY A 20 -0.484 -1.156 -5.975 1.00 34.10 C ATOM 21 O GLY A 20 -0.972 -0.038 -5.806 1.00 42.02 O ATOM 0 HA2 GLY A 20 1.643 -0.932 -6.010 1.00 11.33 H new ATOM 0 HA3 GLY A 20 1.098 -2.546 -5.600 1.00 11.33 H new ATOM 25 N CYS A 21 -1.116 -2.130 -6.621 1.00 53.04 N ATOM 26 CA CYS A 21 -2.448 -1.937 -7.183 1.00 20.43 C ATOM 27 C CYS A 21 -3.473 -2.811 -6.464 1.00 44.43 C ATOM 28 O CYS A 21 -3.114 -3.723 -5.719 1.00 34.12 O ATOM 29 CB CYS A 21 -2.445 -2.260 -8.678 1.00 75.32 C ATOM 30 SG CYS A 21 -1.849 -0.899 -9.732 1.00 33.01 S ATOM 0 H CYS A 21 -0.727 -3.061 -6.768 1.00 53.04 H new ATOM 0 HA CYS A 21 -2.726 -0.892 -7.045 1.00 20.43 H new ATOM 0 HB2 CYS A 21 -1.821 -3.137 -8.848 1.00 75.32 H new ATOM 0 HB3 CYS A 21 -3.457 -2.525 -8.983 1.00 75.32 H new ATOM 35 N THR A 22 -4.751 -2.525 -6.694 1.00 5.31 N ATOM 36 CA THR A 22 -5.827 -3.282 -6.069 1.00 35.10 C ATOM 37 C THR A 22 -6.825 -3.780 -7.109 1.00 23.12 C ATOM 38 O THR A 22 -7.010 -3.156 -8.154 1.00 71.30 O ATOM 39 CB THR A 22 -6.575 -2.436 -5.021 1.00 51.34 C ATOM 40 OG1 THR A 22 -6.962 -1.180 -5.591 1.00 61.44 O ATOM 41 CG2 THR A 22 -5.704 -2.196 -3.798 1.00 2.23 C ATOM 0 H THR A 22 -5.065 -1.774 -7.309 1.00 5.31 H new ATOM 0 HA THR A 22 -5.365 -4.136 -5.573 1.00 35.10 H new ATOM 0 HB THR A 22 -7.465 -2.984 -4.712 1.00 51.34 H new ATOM 0 HG1 THR A 22 -7.438 -0.649 -4.919 1.00 61.44 H new ATOM 0 HG21 THR A 22 -6.253 -1.597 -3.072 1.00 2.23 H new ATOM 0 HG22 THR A 22 -5.435 -3.152 -3.350 1.00 2.23 H new ATOM 0 HG23 THR A 22 -4.798 -1.667 -4.094 1.00 2.23 H new ATOM 49 N TYR A 23 -7.465 -4.906 -6.816 1.00 22.54 N ATOM 50 CA TYR A 23 -8.443 -5.489 -7.727 1.00 23.22 C ATOM 51 C TYR A 23 -9.794 -5.660 -7.039 1.00 62.12 C ATOM 52 O TYR A 23 -9.869 -6.086 -5.886 1.00 65.11 O ATOM 53 CB TYR A 23 -7.947 -6.840 -8.244 1.00 63.54 C ATOM 54 CG TYR A 23 -8.986 -7.606 -9.032 1.00 13.14 C ATOM 55 CD1 TYR A 23 -9.889 -8.447 -8.393 1.00 21.41 C ATOM 56 CD2 TYR A 23 -9.065 -7.489 -10.414 1.00 13.43 C ATOM 57 CE1 TYR A 23 -10.840 -9.149 -9.108 1.00 30.41 C ATOM 58 CE2 TYR A 23 -10.014 -8.186 -11.137 1.00 10.55 C ATOM 59 CZ TYR A 23 -10.899 -9.015 -10.479 1.00 41.33 C ATOM 60 OH TYR A 23 -11.844 -9.712 -11.196 1.00 14.30 O ATOM 0 H TYR A 23 -7.324 -5.434 -5.955 1.00 22.54 H new ATOM 0 HA TYR A 23 -8.568 -4.809 -8.569 1.00 23.22 H new ATOM 0 HB2 TYR A 23 -7.072 -6.679 -8.873 1.00 63.54 H new ATOM 0 HB3 TYR A 23 -7.624 -7.447 -7.398 1.00 63.54 H new ATOM 0 HD1 TYR A 23 -9.847 -8.554 -7.319 1.00 21.41 H new ATOM 0 HD2 TYR A 23 -8.373 -6.842 -10.932 1.00 13.43 H new ATOM 0 HE1 TYR A 23 -11.534 -9.799 -8.596 1.00 30.41 H new ATOM 0 HE2 TYR A 23 -10.063 -8.082 -12.211 1.00 10.55 H new ATOM 0 HH TYR A 23 -11.750 -9.504 -12.149 1.00 14.30 H new ATOM 70 N THR A 24 -10.862 -5.325 -7.756 1.00 50.03 N ATOM 71 CA THR A 24 -12.211 -5.440 -7.217 1.00 72.13 C ATOM 72 C THR A 24 -12.822 -6.797 -7.548 1.00 64.22 C ATOM 73 O THR A 24 -13.103 -7.095 -8.709 1.00 54.24 O ATOM 74 CB THR A 24 -13.130 -4.330 -7.762 1.00 32.14 C ATOM 75 OG1 THR A 24 -12.449 -3.071 -7.730 1.00 51.11 O ATOM 76 CG2 THR A 24 -14.411 -4.240 -6.946 1.00 73.03 C ATOM 0 H THR A 24 -10.819 -4.972 -8.712 1.00 50.03 H new ATOM 0 HA THR A 24 -12.129 -5.336 -6.135 1.00 72.13 H new ATOM 0 HB THR A 24 -13.390 -4.576 -8.792 1.00 32.14 H new ATOM 0 HG1 THR A 24 -13.039 -2.371 -8.080 1.00 51.11 H new ATOM 0 HG21 THR A 24 -15.044 -3.450 -7.349 1.00 73.03 H new ATOM 0 HG22 THR A 24 -14.942 -5.191 -6.996 1.00 73.03 H new ATOM 0 HG23 THR A 24 -14.166 -4.015 -5.908 1.00 73.03 H new ATOM 84 N ILE A 25 -13.024 -7.616 -6.521 1.00 42.14 N ATOM 85 CA ILE A 25 -13.603 -8.941 -6.704 1.00 42.02 C ATOM 86 C ILE A 25 -15.124 -8.871 -6.775 1.00 15.01 C ATOM 87 O ILE A 25 -15.792 -8.649 -5.765 1.00 53.24 O ATOM 88 CB ILE A 25 -13.196 -9.895 -5.565 1.00 54.14 C ATOM 89 CG1 ILE A 25 -11.685 -9.832 -5.333 1.00 15.45 C ATOM 90 CG2 ILE A 25 -13.629 -11.318 -5.886 1.00 51.35 C ATOM 91 CD1 ILE A 25 -11.208 -10.733 -4.216 1.00 21.32 C ATOM 0 H ILE A 25 -12.795 -7.385 -5.554 1.00 42.14 H new ATOM 0 HA ILE A 25 -13.216 -9.328 -7.647 1.00 42.02 H new ATOM 0 HB ILE A 25 -13.699 -9.580 -4.650 1.00 54.14 H new ATOM 0 HG12 ILE A 25 -11.172 -10.107 -6.255 1.00 15.45 H new ATOM 0 HG13 ILE A 25 -11.403 -8.804 -5.105 1.00 15.45 H new ATOM 0 HG21 ILE A 25 -13.334 -11.980 -5.072 1.00 51.35 H new ATOM 0 HG22 ILE A 25 -14.712 -11.350 -6.006 1.00 51.35 H new ATOM 0 HG23 ILE A 25 -13.151 -11.644 -6.810 1.00 51.35 H new ATOM 0 HD11 ILE A 25 -10.128 -10.637 -4.108 1.00 21.32 H new ATOM 0 HD12 ILE A 25 -11.693 -10.445 -3.284 1.00 21.32 H new ATOM 0 HD13 ILE A 25 -11.459 -11.767 -4.451 1.00 21.32 H new ATOM 103 N GLN A 26 -15.665 -9.064 -7.974 1.00 12.24 N ATOM 104 CA GLN A 26 -17.109 -9.024 -8.175 1.00 43.44 C ATOM 105 C GLN A 26 -17.654 -10.414 -8.486 1.00 41.33 C ATOM 106 O GLN A 26 -16.916 -11.328 -8.854 1.00 34.41 O ATOM 107 CB GLN A 26 -17.460 -8.060 -9.310 1.00 43.31 C ATOM 108 CG GLN A 26 -17.691 -6.631 -8.845 1.00 32.10 C ATOM 109 CD GLN A 26 -18.680 -5.886 -9.719 1.00 55.22 C ATOM 110 OE1 GLN A 26 -19.828 -6.305 -9.875 1.00 23.12 O ATOM 111 NE2 GLN A 26 -18.241 -4.773 -10.296 1.00 24.34 N ATOM 0 H GLN A 26 -15.126 -9.249 -8.820 1.00 12.24 H new ATOM 0 HA GLN A 26 -17.570 -8.671 -7.252 1.00 43.44 H new ATOM 0 HB2 GLN A 26 -16.655 -8.069 -10.045 1.00 43.31 H new ATOM 0 HB3 GLN A 26 -18.357 -8.418 -9.816 1.00 43.31 H new ATOM 0 HG2 GLN A 26 -18.056 -6.642 -7.818 1.00 32.10 H new ATOM 0 HG3 GLN A 26 -16.741 -6.096 -8.841 1.00 32.10 H new ATOM 0 HE21 GLN A 26 -17.282 -4.462 -10.140 1.00 24.34 H new ATOM 0 HE22 GLN A 26 -18.863 -4.230 -10.895 1.00 24.34 H new ATOM 120 N PRO A 27 -18.976 -10.578 -8.336 1.00 34.54 N ATOM 121 CA PRO A 27 -19.650 -11.854 -8.595 1.00 62.43 C ATOM 122 C PRO A 27 -19.238 -12.466 -9.930 1.00 21.11 C ATOM 123 O PRO A 27 -19.656 -12.004 -10.991 1.00 24.11 O ATOM 124 CB PRO A 27 -21.133 -11.475 -8.616 1.00 23.12 C ATOM 125 CG PRO A 27 -21.222 -10.250 -7.772 1.00 72.52 C ATOM 126 CD PRO A 27 -19.916 -9.532 -7.901 1.00 14.35 C ATOM 0 HA PRO A 27 -19.399 -12.606 -7.847 1.00 62.43 H new ATOM 0 HB2 PRO A 27 -21.478 -11.282 -9.632 1.00 23.12 H new ATOM 0 HB3 PRO A 27 -21.753 -12.278 -8.216 1.00 23.12 H new ATOM 0 HG2 PRO A 27 -22.045 -9.615 -8.100 1.00 72.52 H new ATOM 0 HG3 PRO A 27 -21.417 -10.512 -6.732 1.00 72.52 H new ATOM 0 HD2 PRO A 27 -19.976 -8.722 -8.628 1.00 14.35 H new ATOM 0 HD3 PRO A 27 -19.609 -9.088 -6.954 1.00 14.35 H new ATOM 134 N GLY A 28 -18.416 -13.509 -9.869 1.00 63.32 N ATOM 135 CA GLY A 28 -17.962 -14.167 -11.080 1.00 65.42 C ATOM 136 C GLY A 28 -16.458 -14.362 -11.106 1.00 14.33 C ATOM 137 O GLY A 28 -15.960 -15.324 -11.689 1.00 60.50 O ATOM 0 H GLY A 28 -18.056 -13.910 -9.003 1.00 63.32 H new ATOM 0 HA2 GLY A 28 -18.452 -15.136 -11.169 1.00 65.42 H new ATOM 0 HA3 GLY A 28 -18.264 -13.577 -11.945 1.00 65.42 H new ATOM 141 N ASP A 29 -15.734 -13.445 -10.473 1.00 53.15 N ATOM 142 CA ASP A 29 -14.279 -13.519 -10.426 1.00 63.33 C ATOM 143 C ASP A 29 -13.819 -14.513 -9.364 1.00 74.53 C ATOM 144 O ASP A 29 -14.492 -14.712 -8.352 1.00 23.52 O ATOM 145 CB ASP A 29 -13.685 -12.139 -10.141 1.00 12.21 C ATOM 146 CG ASP A 29 -14.338 -11.046 -10.965 1.00 65.53 C ATOM 147 OD1 ASP A 29 -14.460 -11.224 -12.196 1.00 31.14 O ATOM 148 OD2 ASP A 29 -14.726 -10.014 -10.380 1.00 74.31 O ATOM 0 H ASP A 29 -16.131 -12.642 -9.986 1.00 53.15 H new ATOM 0 HA ASP A 29 -13.927 -13.864 -11.398 1.00 63.33 H new ATOM 0 HB2 ASP A 29 -13.800 -11.909 -9.082 1.00 12.21 H new ATOM 0 HB3 ASP A 29 -12.615 -12.157 -10.349 1.00 12.21 H new ATOM 153 N THR A 30 -12.670 -15.137 -9.602 1.00 62.34 N ATOM 154 CA THR A 30 -12.122 -16.112 -8.668 1.00 64.54 C ATOM 155 C THR A 30 -10.635 -15.873 -8.433 1.00 64.13 C ATOM 156 O THR A 30 -9.966 -15.222 -9.236 1.00 1.40 O ATOM 157 CB THR A 30 -12.324 -17.552 -9.176 1.00 71.54 C ATOM 158 OG1 THR A 30 -11.980 -17.635 -10.564 1.00 31.41 O ATOM 159 CG2 THR A 30 -13.765 -17.998 -8.978 1.00 60.54 C ATOM 0 H THR A 30 -12.101 -14.984 -10.434 1.00 62.34 H new ATOM 0 HA THR A 30 -12.661 -15.987 -7.729 1.00 64.54 H new ATOM 0 HB THR A 30 -11.674 -18.211 -8.601 1.00 71.54 H new ATOM 0 HG1 THR A 30 -12.110 -18.554 -10.879 1.00 31.41 H new ATOM 0 HG21 THR A 30 -13.884 -19.018 -9.344 1.00 60.54 H new ATOM 0 HG22 THR A 30 -14.015 -17.962 -7.918 1.00 60.54 H new ATOM 0 HG23 THR A 30 -14.430 -17.334 -9.530 1.00 60.54 H new ATOM 167 N PHE A 31 -10.122 -16.404 -7.328 1.00 61.44 N ATOM 168 CA PHE A 31 -8.713 -16.248 -6.988 1.00 23.04 C ATOM 169 C PHE A 31 -7.821 -16.672 -8.151 1.00 54.13 C ATOM 170 O PHE A 31 -7.062 -15.867 -8.690 1.00 50.04 O ATOM 171 CB PHE A 31 -8.373 -17.071 -5.744 1.00 25.54 C ATOM 172 CG PHE A 31 -8.413 -16.277 -4.469 1.00 72.34 C ATOM 173 CD1 PHE A 31 -7.396 -16.388 -3.536 1.00 23.14 C ATOM 174 CD2 PHE A 31 -9.469 -15.420 -4.205 1.00 75.23 C ATOM 175 CE1 PHE A 31 -7.430 -15.658 -2.362 1.00 61.42 C ATOM 176 CE2 PHE A 31 -9.509 -14.688 -3.034 1.00 2.21 C ATOM 177 CZ PHE A 31 -8.489 -14.808 -2.111 1.00 5.13 C ATOM 0 H PHE A 31 -10.661 -16.946 -6.653 1.00 61.44 H new ATOM 0 HA PHE A 31 -8.531 -15.194 -6.780 1.00 23.04 H new ATOM 0 HB2 PHE A 31 -9.073 -17.903 -5.666 1.00 25.54 H new ATOM 0 HB3 PHE A 31 -7.379 -17.501 -5.864 1.00 25.54 H new ATOM 0 HD1 PHE A 31 -6.566 -17.053 -3.727 1.00 23.14 H new ATOM 0 HD2 PHE A 31 -10.270 -15.323 -4.923 1.00 75.23 H new ATOM 0 HE1 PHE A 31 -6.630 -15.752 -1.643 1.00 61.42 H new ATOM 0 HE2 PHE A 31 -10.337 -14.022 -2.841 1.00 2.21 H new ATOM 0 HZ PHE A 31 -8.519 -14.238 -1.194 1.00 5.13 H new ATOM 187 N TRP A 32 -7.920 -17.940 -8.532 1.00 22.40 N ATOM 188 CA TRP A 32 -7.122 -18.472 -9.631 1.00 73.33 C ATOM 189 C TRP A 32 -7.269 -17.608 -10.878 1.00 53.35 C ATOM 190 O TRP A 32 -6.279 -17.236 -11.508 1.00 21.45 O ATOM 191 CB TRP A 32 -7.539 -19.911 -9.941 1.00 62.10 C ATOM 192 CG TRP A 32 -6.884 -20.468 -11.169 1.00 55.53 C ATOM 193 CD1 TRP A 32 -5.713 -21.167 -11.228 1.00 72.34 C ATOM 194 CD2 TRP A 32 -7.363 -20.369 -12.515 1.00 14.41 C ATOM 195 NE1 TRP A 32 -5.435 -21.509 -12.530 1.00 32.51 N ATOM 196 CE2 TRP A 32 -6.433 -21.032 -13.338 1.00 44.02 C ATOM 197 CE3 TRP A 32 -8.489 -19.786 -13.104 1.00 62.32 C ATOM 198 CZ2 TRP A 32 -6.594 -21.126 -14.718 1.00 32.31 C ATOM 199 CZ3 TRP A 32 -8.647 -19.881 -14.474 1.00 15.53 C ATOM 200 CH2 TRP A 32 -7.705 -20.547 -15.268 1.00 51.12 C ATOM 0 H TRP A 32 -8.544 -18.619 -8.097 1.00 22.40 H new ATOM 0 HA TRP A 32 -6.076 -18.462 -9.326 1.00 73.33 H new ATOM 0 HB2 TRP A 32 -7.294 -20.544 -9.088 1.00 62.10 H new ATOM 0 HB3 TRP A 32 -8.621 -19.949 -10.066 1.00 62.10 H new ATOM 0 HD1 TRP A 32 -5.096 -21.415 -10.377 1.00 72.34 H new ATOM 0 HE1 TRP A 32 -4.618 -22.033 -12.844 1.00 32.51 H new ATOM 0 HE3 TRP A 32 -9.222 -19.271 -12.500 1.00 62.32 H new ATOM 0 HZ2 TRP A 32 -5.868 -21.638 -15.332 1.00 32.31 H new ATOM 0 HZ3 TRP A 32 -9.512 -19.434 -14.940 1.00 15.53 H new ATOM 0 HH2 TRP A 32 -7.859 -20.605 -16.335 1.00 51.12 H new ATOM 211 N ALA A 33 -8.511 -17.290 -11.230 1.00 61.44 N ATOM 212 CA ALA A 33 -8.786 -16.467 -12.401 1.00 73.45 C ATOM 213 C ALA A 33 -7.970 -15.180 -12.372 1.00 13.55 C ATOM 214 O ALA A 33 -7.298 -14.837 -13.345 1.00 13.12 O ATOM 215 CB ALA A 33 -10.272 -16.151 -12.487 1.00 31.23 C ATOM 0 H ALA A 33 -9.342 -17.590 -10.721 1.00 61.44 H new ATOM 0 HA ALA A 33 -8.494 -17.031 -13.287 1.00 73.45 H new ATOM 0 HB1 ALA A 33 -10.463 -15.536 -13.366 1.00 31.23 H new ATOM 0 HB2 ALA A 33 -10.838 -17.080 -12.564 1.00 31.23 H new ATOM 0 HB3 ALA A 33 -10.582 -15.611 -11.592 1.00 31.23 H new ATOM 221 N ILE A 34 -8.034 -14.470 -11.250 1.00 31.11 N ATOM 222 CA ILE A 34 -7.300 -13.220 -11.094 1.00 75.32 C ATOM 223 C ILE A 34 -5.795 -13.455 -11.160 1.00 11.34 C ATOM 224 O ILE A 34 -5.058 -12.662 -11.745 1.00 10.34 O ATOM 225 CB ILE A 34 -7.644 -12.528 -9.762 1.00 25.32 C ATOM 226 CG1 ILE A 34 -9.145 -12.247 -9.680 1.00 52.41 C ATOM 227 CG2 ILE A 34 -6.849 -11.239 -9.614 1.00 64.53 C ATOM 228 CD1 ILE A 34 -9.637 -11.994 -8.272 1.00 61.21 C ATOM 0 H ILE A 34 -8.587 -14.739 -10.436 1.00 31.11 H new ATOM 0 HA ILE A 34 -7.600 -12.572 -11.918 1.00 75.32 H new ATOM 0 HB ILE A 34 -7.374 -13.195 -8.943 1.00 25.32 H new ATOM 0 HG12 ILE A 34 -9.378 -11.381 -10.299 1.00 52.41 H new ATOM 0 HG13 ILE A 34 -9.688 -13.094 -10.099 1.00 52.41 H new ATOM 0 HG21 ILE A 34 -7.103 -10.761 -8.668 1.00 64.53 H new ATOM 0 HG22 ILE A 34 -5.783 -11.465 -9.632 1.00 64.53 H new ATOM 0 HG23 ILE A 34 -7.091 -10.566 -10.437 1.00 64.53 H new ATOM 0 HD11 ILE A 34 -10.710 -11.802 -8.290 1.00 61.21 H new ATOM 0 HD12 ILE A 34 -9.435 -12.869 -7.653 1.00 61.21 H new ATOM 0 HD13 ILE A 34 -9.121 -11.129 -7.856 1.00 61.21 H new ATOM 240 N ALA A 35 -5.346 -14.550 -10.556 1.00 64.34 N ATOM 241 CA ALA A 35 -3.929 -14.892 -10.549 1.00 44.33 C ATOM 242 C ALA A 35 -3.387 -15.015 -11.969 1.00 64.53 C ATOM 243 O ALA A 35 -2.318 -14.492 -12.283 1.00 11.43 O ATOM 244 CB ALA A 35 -3.701 -16.185 -9.781 1.00 32.11 C ATOM 0 H ALA A 35 -5.943 -15.216 -10.065 1.00 64.34 H new ATOM 0 HA ALA A 35 -3.389 -14.087 -10.050 1.00 44.33 H new ATOM 0 HB1 ALA A 35 -2.638 -16.428 -9.784 1.00 32.11 H new ATOM 0 HB2 ALA A 35 -4.042 -16.063 -8.753 1.00 32.11 H new ATOM 0 HB3 ALA A 35 -4.259 -16.993 -10.255 1.00 32.11 H new ATOM 250 N GLN A 36 -4.130 -15.712 -12.823 1.00 11.11 N ATOM 251 CA GLN A 36 -3.722 -15.905 -14.209 1.00 71.04 C ATOM 252 C GLN A 36 -3.449 -14.567 -14.888 1.00 1.31 C ATOM 253 O GLN A 36 -2.361 -14.339 -15.418 1.00 32.11 O ATOM 254 CB GLN A 36 -4.801 -16.670 -14.979 1.00 3.42 C ATOM 255 CG GLN A 36 -4.926 -18.127 -14.564 1.00 52.24 C ATOM 256 CD GLN A 36 -3.594 -18.851 -14.566 1.00 13.32 C ATOM 257 OE1 GLN A 36 -2.993 -19.067 -15.619 1.00 13.14 O ATOM 258 NE2 GLN A 36 -3.125 -19.230 -13.383 1.00 0.11 N ATOM 0 H GLN A 36 -5.017 -16.152 -12.579 1.00 11.11 H new ATOM 0 HA GLN A 36 -2.801 -16.488 -14.212 1.00 71.04 H new ATOM 0 HB2 GLN A 36 -5.761 -16.175 -14.832 1.00 3.42 H new ATOM 0 HB3 GLN A 36 -4.578 -16.622 -16.045 1.00 3.42 H new ATOM 0 HG2 GLN A 36 -5.363 -18.181 -13.567 1.00 52.24 H new ATOM 0 HG3 GLN A 36 -5.613 -18.636 -15.240 1.00 52.24 H new ATOM 0 HE21 GLN A 36 -3.657 -19.030 -12.536 1.00 0.11 H new ATOM 0 HE22 GLN A 36 -2.233 -19.721 -13.321 1.00 0.11 H new ATOM 267 N ARG A 37 -4.443 -13.685 -14.868 1.00 0.11 N ATOM 268 CA ARG A 37 -4.310 -12.370 -15.483 1.00 10.34 C ATOM 269 C ARG A 37 -3.215 -11.557 -14.797 1.00 72.32 C ATOM 270 O ARG A 37 -2.290 -11.070 -15.448 1.00 34.42 O ATOM 271 CB ARG A 37 -5.639 -11.615 -15.414 1.00 42.43 C ATOM 272 CG ARG A 37 -6.529 -11.837 -16.626 1.00 43.02 C ATOM 273 CD ARG A 37 -7.710 -10.880 -16.633 1.00 15.04 C ATOM 274 NE ARG A 37 -8.396 -10.865 -17.922 1.00 64.03 N ATOM 275 CZ ARG A 37 -9.514 -10.187 -18.152 1.00 54.23 C ATOM 276 NH1 ARG A 37 -10.071 -9.472 -17.184 1.00 42.44 N ATOM 277 NH2 ARG A 37 -10.079 -10.223 -19.353 1.00 5.42 N ATOM 0 H ARG A 37 -5.349 -13.857 -14.433 1.00 0.11 H new ATOM 0 HA ARG A 37 -4.033 -12.511 -16.528 1.00 10.34 H new ATOM 0 HB2 ARG A 37 -6.177 -11.924 -14.518 1.00 42.43 H new ATOM 0 HB3 ARG A 37 -5.437 -10.549 -15.313 1.00 42.43 H new ATOM 0 HG2 ARG A 37 -5.945 -11.703 -17.537 1.00 43.02 H new ATOM 0 HG3 ARG A 37 -6.892 -12.865 -16.629 1.00 43.02 H new ATOM 0 HD2 ARG A 37 -8.414 -11.167 -15.852 1.00 15.04 H new ATOM 0 HD3 ARG A 37 -7.363 -9.874 -16.396 1.00 15.04 H new ATOM 0 HE ARG A 37 -7.994 -11.405 -18.688 1.00 64.03 H new ATOM 0 HH11 ARG A 37 -9.640 -9.442 -16.260 1.00 42.44 H new ATOM 0 HH12 ARG A 37 -10.930 -8.952 -17.364 1.00 42.44 H new ATOM 0 HH21 ARG A 37 -9.654 -10.772 -20.100 1.00 5.42 H new ATOM 0 HH22 ARG A 37 -10.938 -9.702 -19.528 1.00 5.42 H new ATOM 291 N ARG A 38 -3.328 -11.415 -13.481 1.00 25.04 N ATOM 292 CA ARG A 38 -2.349 -10.660 -12.707 1.00 64.45 C ATOM 293 C ARG A 38 -0.933 -11.149 -12.998 1.00 44.03 C ATOM 294 O ARG A 38 0.027 -10.383 -12.924 1.00 50.31 O ATOM 295 CB ARG A 38 -2.645 -10.783 -11.212 1.00 4.24 C ATOM 296 CG ARG A 38 -3.904 -10.050 -10.778 1.00 61.40 C ATOM 297 CD ARG A 38 -3.702 -8.543 -10.783 1.00 64.25 C ATOM 298 NE ARG A 38 -3.991 -7.957 -12.089 1.00 55.22 N ATOM 299 CZ ARG A 38 -5.216 -7.856 -12.594 1.00 10.10 C ATOM 300 NH1 ARG A 38 -6.259 -8.300 -11.906 1.00 1.40 N ATOM 301 NH2 ARG A 38 -5.399 -7.310 -13.789 1.00 53.33 N ATOM 0 H ARG A 38 -4.087 -11.812 -12.928 1.00 25.04 H new ATOM 0 HA ARG A 38 -2.421 -9.612 -12.999 1.00 64.45 H new ATOM 0 HB2 ARG A 38 -2.742 -11.838 -10.955 1.00 4.24 H new ATOM 0 HB3 ARG A 38 -1.796 -10.395 -10.649 1.00 4.24 H new ATOM 0 HG2 ARG A 38 -4.726 -10.310 -11.445 1.00 61.40 H new ATOM 0 HG3 ARG A 38 -4.190 -10.376 -9.778 1.00 61.40 H new ATOM 0 HD2 ARG A 38 -4.347 -8.088 -10.031 1.00 64.25 H new ATOM 0 HD3 ARG A 38 -2.674 -8.314 -10.502 1.00 64.25 H new ATOM 0 HE ARG A 38 -3.210 -7.606 -12.644 1.00 55.22 H new ATOM 0 HH11 ARG A 38 -6.122 -8.720 -10.987 1.00 1.40 H new ATOM 0 HH12 ARG A 38 -7.198 -8.221 -12.296 1.00 1.40 H new ATOM 0 HH21 ARG A 38 -4.599 -6.967 -14.321 1.00 53.33 H new ATOM 0 HH22 ARG A 38 -6.340 -7.233 -14.176 1.00 53.33 H new ATOM 315 N GLY A 39 -0.810 -12.431 -13.329 1.00 75.03 N ATOM 316 CA GLY A 39 0.491 -13.000 -13.626 1.00 3.15 C ATOM 317 C GLY A 39 1.108 -13.692 -12.426 1.00 42.31 C ATOM 318 O GLY A 39 2.319 -13.915 -12.382 1.00 54.33 O ATOM 0 H GLY A 39 -1.589 -13.086 -13.397 1.00 75.03 H new ATOM 0 HA2 GLY A 39 0.394 -13.714 -14.443 1.00 3.15 H new ATOM 0 HA3 GLY A 39 1.160 -12.211 -13.970 1.00 3.15 H new ATOM 322 N THR A 40 0.275 -14.032 -11.448 1.00 11.35 N ATOM 323 CA THR A 40 0.745 -14.699 -10.240 1.00 65.35 C ATOM 324 C THR A 40 -0.074 -15.952 -9.950 1.00 45.21 C ATOM 325 O THR A 40 -0.962 -16.318 -10.720 1.00 60.31 O ATOM 326 CB THR A 40 0.681 -13.763 -9.019 1.00 50.11 C ATOM 327 OG1 THR A 40 1.423 -14.325 -7.931 1.00 45.23 O ATOM 328 CG2 THR A 40 -0.760 -13.531 -8.590 1.00 70.42 C ATOM 0 H THR A 40 -0.730 -13.856 -11.469 1.00 11.35 H new ATOM 0 HA THR A 40 1.783 -14.980 -10.418 1.00 65.35 H new ATOM 0 HB THR A 40 1.119 -12.805 -9.300 1.00 50.11 H new ATOM 0 HG1 THR A 40 2.358 -14.443 -8.199 1.00 45.23 H new ATOM 0 HG21 THR A 40 -0.780 -12.867 -7.726 1.00 70.42 H new ATOM 0 HG22 THR A 40 -1.315 -13.076 -9.410 1.00 70.42 H new ATOM 0 HG23 THR A 40 -1.219 -14.484 -8.326 1.00 70.42 H new ATOM 336 N THR A 41 0.230 -16.606 -8.833 1.00 71.02 N ATOM 337 CA THR A 41 -0.478 -17.818 -8.441 1.00 60.22 C ATOM 338 C THR A 41 -1.371 -17.566 -7.232 1.00 34.40 C ATOM 339 O THR A 41 -1.276 -16.525 -6.583 1.00 51.51 O ATOM 340 CB THR A 41 0.502 -18.960 -8.112 1.00 44.30 C ATOM 341 OG1 THR A 41 1.346 -18.581 -7.019 1.00 3.10 O ATOM 342 CG2 THR A 41 1.356 -19.305 -9.322 1.00 65.45 C ATOM 0 H THR A 41 0.962 -16.316 -8.184 1.00 71.02 H new ATOM 0 HA THR A 41 -1.095 -18.112 -9.290 1.00 60.22 H new ATOM 0 HB THR A 41 -0.079 -19.839 -7.834 1.00 44.30 H new ATOM 0 HG1 THR A 41 1.965 -19.313 -6.815 1.00 3.10 H new ATOM 0 HG21 THR A 41 2.040 -20.114 -9.066 1.00 65.45 H new ATOM 0 HG22 THR A 41 0.713 -19.620 -10.143 1.00 65.45 H new ATOM 0 HG23 THR A 41 1.928 -18.428 -9.625 1.00 65.45 H new ATOM 350 N VAL A 42 -2.240 -18.528 -6.933 1.00 43.51 N ATOM 351 CA VAL A 42 -3.150 -18.411 -5.800 1.00 5.52 C ATOM 352 C VAL A 42 -2.388 -18.125 -4.511 1.00 25.45 C ATOM 353 O VAL A 42 -2.858 -17.380 -3.651 1.00 33.41 O ATOM 354 CB VAL A 42 -3.985 -19.691 -5.617 1.00 35.13 C ATOM 355 CG1 VAL A 42 -4.905 -19.561 -4.412 1.00 21.11 C ATOM 356 CG2 VAL A 42 -4.783 -19.991 -6.877 1.00 14.33 C ATOM 0 H VAL A 42 -2.332 -19.396 -7.460 1.00 43.51 H new ATOM 0 HA VAL A 42 -3.819 -17.578 -6.015 1.00 5.52 H new ATOM 0 HB VAL A 42 -3.306 -20.524 -5.437 1.00 35.13 H new ATOM 0 HG11 VAL A 42 -5.487 -20.475 -4.299 1.00 21.11 H new ATOM 0 HG12 VAL A 42 -4.308 -19.397 -3.515 1.00 21.11 H new ATOM 0 HG13 VAL A 42 -5.579 -18.717 -4.558 1.00 21.11 H new ATOM 0 HG21 VAL A 42 -5.367 -20.899 -6.730 1.00 14.33 H new ATOM 0 HG22 VAL A 42 -5.454 -19.158 -7.090 1.00 14.33 H new ATOM 0 HG23 VAL A 42 -4.100 -20.131 -7.715 1.00 14.33 H new ATOM 366 N ASP A 43 -1.208 -18.723 -4.383 1.00 2.42 N ATOM 367 CA ASP A 43 -0.378 -18.532 -3.199 1.00 15.25 C ATOM 368 C ASP A 43 -0.187 -17.048 -2.902 1.00 53.43 C ATOM 369 O ASP A 43 -0.272 -16.617 -1.752 1.00 34.40 O ATOM 370 CB ASP A 43 0.981 -19.206 -3.388 1.00 22.11 C ATOM 371 CG ASP A 43 0.974 -20.658 -2.950 1.00 53.51 C ATOM 372 OD1 ASP A 43 0.631 -21.526 -3.780 1.00 23.11 O ATOM 373 OD2 ASP A 43 1.311 -20.925 -1.778 1.00 70.01 O ATOM 0 H ASP A 43 -0.805 -19.344 -5.085 1.00 2.42 H new ATOM 0 HA ASP A 43 -0.887 -18.991 -2.352 1.00 15.25 H new ATOM 0 HB2 ASP A 43 1.269 -19.148 -4.438 1.00 22.11 H new ATOM 0 HB3 ASP A 43 1.735 -18.662 -2.820 1.00 22.11 H new ATOM 378 N VAL A 44 0.073 -16.269 -3.948 1.00 74.31 N ATOM 379 CA VAL A 44 0.276 -14.833 -3.800 1.00 61.13 C ATOM 380 C VAL A 44 -1.054 -14.100 -3.672 1.00 14.03 C ATOM 381 O VAL A 44 -1.209 -13.217 -2.828 1.00 3.24 O ATOM 382 CB VAL A 44 1.057 -14.251 -4.994 1.00 21.24 C ATOM 383 CG1 VAL A 44 1.427 -12.799 -4.733 1.00 31.02 C ATOM 384 CG2 VAL A 44 2.299 -15.084 -5.274 1.00 72.12 C ATOM 0 H VAL A 44 0.148 -16.609 -4.907 1.00 74.31 H new ATOM 0 HA VAL A 44 0.857 -14.688 -2.889 1.00 61.13 H new ATOM 0 HB VAL A 44 0.418 -14.285 -5.876 1.00 21.24 H new ATOM 0 HG11 VAL A 44 1.978 -12.405 -5.587 1.00 31.02 H new ATOM 0 HG12 VAL A 44 0.520 -12.213 -4.585 1.00 31.02 H new ATOM 0 HG13 VAL A 44 2.049 -12.737 -3.840 1.00 31.02 H new ATOM 0 HG21 VAL A 44 2.839 -14.659 -6.120 1.00 72.12 H new ATOM 0 HG22 VAL A 44 2.943 -15.083 -4.395 1.00 72.12 H new ATOM 0 HG23 VAL A 44 2.006 -16.107 -5.508 1.00 72.12 H new ATOM 394 N ILE A 45 -2.013 -14.472 -4.514 1.00 25.35 N ATOM 395 CA ILE A 45 -3.331 -13.851 -4.493 1.00 1.03 C ATOM 396 C ILE A 45 -3.950 -13.921 -3.101 1.00 22.42 C ATOM 397 O ILE A 45 -4.733 -13.054 -2.715 1.00 71.12 O ATOM 398 CB ILE A 45 -4.284 -14.520 -5.501 1.00 13.54 C ATOM 399 CG1 ILE A 45 -3.736 -14.384 -6.922 1.00 45.54 C ATOM 400 CG2 ILE A 45 -5.673 -13.907 -5.402 1.00 54.24 C ATOM 401 CD1 ILE A 45 -3.673 -12.954 -7.412 1.00 0.43 C ATOM 0 H ILE A 45 -1.901 -15.201 -5.219 1.00 25.35 H new ATOM 0 HA ILE A 45 -3.193 -12.807 -4.774 1.00 1.03 H new ATOM 0 HB ILE A 45 -4.358 -15.581 -5.261 1.00 13.54 H new ATOM 0 HG12 ILE A 45 -2.736 -14.817 -6.960 1.00 45.54 H new ATOM 0 HG13 ILE A 45 -4.361 -14.965 -7.601 1.00 45.54 H new ATOM 0 HG21 ILE A 45 -6.336 -14.390 -6.120 1.00 54.24 H new ATOM 0 HG22 ILE A 45 -6.063 -14.051 -4.394 1.00 54.24 H new ATOM 0 HG23 ILE A 45 -5.616 -12.841 -5.620 1.00 54.24 H new ATOM 0 HD11 ILE A 45 -3.275 -12.934 -8.426 1.00 0.43 H new ATOM 0 HD12 ILE A 45 -4.674 -12.523 -7.407 1.00 0.43 H new ATOM 0 HD13 ILE A 45 -3.025 -12.373 -6.756 1.00 0.43 H new ATOM 413 N GLN A 46 -3.591 -14.959 -2.352 1.00 12.15 N ATOM 414 CA GLN A 46 -4.111 -15.142 -1.001 1.00 41.55 C ATOM 415 C GLN A 46 -3.149 -14.568 0.034 1.00 34.02 C ATOM 416 O GLN A 46 -3.569 -13.920 0.993 1.00 23.12 O ATOM 417 CB GLN A 46 -4.354 -16.626 -0.722 1.00 51.33 C ATOM 418 CG GLN A 46 -5.082 -16.887 0.586 1.00 31.33 C ATOM 419 CD GLN A 46 -4.724 -18.229 1.195 1.00 12.32 C ATOM 420 OE1 GLN A 46 -4.226 -18.300 2.319 1.00 20.20 O ATOM 421 NE2 GLN A 46 -4.977 -19.302 0.455 1.00 52.41 N ATOM 0 H GLN A 46 -2.943 -15.685 -2.657 1.00 12.15 H new ATOM 0 HA GLN A 46 -5.058 -14.607 -0.927 1.00 41.55 H new ATOM 0 HB2 GLN A 46 -4.933 -17.051 -1.542 1.00 51.33 H new ATOM 0 HB3 GLN A 46 -3.396 -17.146 -0.705 1.00 51.33 H new ATOM 0 HG2 GLN A 46 -4.842 -16.095 1.295 1.00 31.33 H new ATOM 0 HG3 GLN A 46 -6.157 -16.846 0.413 1.00 31.33 H new ATOM 0 HE21 GLN A 46 -5.391 -19.197 -0.471 1.00 52.41 H new ATOM 0 HE22 GLN A 46 -4.758 -20.232 0.813 1.00 52.41 H new ATOM 430 N SER A 47 -1.858 -14.811 -0.166 1.00 30.11 N ATOM 431 CA SER A 47 -0.837 -14.322 0.753 1.00 21.31 C ATOM 432 C SER A 47 -0.955 -12.813 0.943 1.00 24.12 C ATOM 433 O SER A 47 -0.696 -12.290 2.028 1.00 32.00 O ATOM 434 CB SER A 47 0.558 -14.675 0.233 1.00 21.14 C ATOM 435 OG SER A 47 1.564 -14.034 0.998 1.00 64.01 O ATOM 0 H SER A 47 -1.494 -15.344 -0.956 1.00 30.11 H new ATOM 0 HA SER A 47 -0.990 -14.805 1.718 1.00 21.31 H new ATOM 0 HB2 SER A 47 0.701 -15.755 0.270 1.00 21.14 H new ATOM 0 HB3 SER A 47 0.646 -14.378 -0.812 1.00 21.14 H new ATOM 0 HG SER A 47 2.446 -14.277 0.647 1.00 64.01 H new ATOM 441 N LEU A 48 -1.346 -12.118 -0.119 1.00 72.42 N ATOM 442 CA LEU A 48 -1.499 -10.668 -0.071 1.00 61.34 C ATOM 443 C LEU A 48 -2.798 -10.280 0.628 1.00 61.43 C ATOM 444 O LEU A 48 -2.929 -9.171 1.143 1.00 34.23 O ATOM 445 CB LEU A 48 -1.474 -10.086 -1.486 1.00 20.23 C ATOM 446 CG LEU A 48 -0.089 -9.857 -2.093 1.00 14.12 C ATOM 447 CD1 LEU A 48 -0.201 -9.561 -3.580 1.00 52.13 C ATOM 448 CD2 LEU A 48 0.627 -8.723 -1.374 1.00 20.11 C ATOM 0 H LEU A 48 -1.563 -12.535 -1.024 1.00 72.42 H new ATOM 0 HA LEU A 48 -0.665 -10.258 0.499 1.00 61.34 H new ATOM 0 HB2 LEU A 48 -2.030 -10.755 -2.142 1.00 20.23 H new ATOM 0 HB3 LEU A 48 -2.006 -9.135 -1.476 1.00 20.23 H new ATOM 0 HG LEU A 48 0.497 -10.767 -1.968 1.00 14.12 H new ATOM 0 HD11 LEU A 48 0.794 -9.401 -3.995 1.00 52.13 H new ATOM 0 HD12 LEU A 48 -0.673 -10.404 -4.084 1.00 52.13 H new ATOM 0 HD13 LEU A 48 -0.804 -8.665 -3.728 1.00 52.13 H new ATOM 0 HD21 LEU A 48 1.611 -8.574 -1.819 1.00 20.11 H new ATOM 0 HD22 LEU A 48 0.044 -7.807 -1.468 1.00 20.11 H new ATOM 0 HD23 LEU A 48 0.740 -8.975 -0.320 1.00 20.11 H new ATOM 460 N ASN A 49 -3.754 -11.203 0.642 1.00 34.14 N ATOM 461 CA ASN A 49 -5.043 -10.958 1.280 1.00 70.01 C ATOM 462 C ASN A 49 -5.456 -12.145 2.146 1.00 51.55 C ATOM 463 O ASN A 49 -6.349 -12.917 1.798 1.00 34.20 O ATOM 464 CB ASN A 49 -6.115 -10.686 0.223 1.00 70.03 C ATOM 465 CG ASN A 49 -5.646 -9.710 -0.839 1.00 2.34 C ATOM 466 OD1 ASN A 49 -5.763 -8.495 -0.676 1.00 24.03 O ATOM 467 ND2 ASN A 49 -5.112 -10.238 -1.934 1.00 3.04 N ATOM 0 H ASN A 49 -3.661 -12.127 0.219 1.00 34.14 H new ATOM 0 HA ASN A 49 -4.943 -10.082 1.920 1.00 70.01 H new ATOM 0 HB2 ASN A 49 -6.400 -11.625 -0.251 1.00 70.03 H new ATOM 0 HB3 ASN A 49 -7.007 -10.290 0.708 1.00 70.03 H new ATOM 0 HD21 ASN A 49 -4.779 -9.631 -2.683 1.00 3.04 H new ATOM 0 HD22 ASN A 49 -5.035 -11.251 -2.026 1.00 3.04 H new ATOM 474 N PRO A 50 -4.792 -12.294 3.301 1.00 5.41 N ATOM 475 CA PRO A 50 -5.073 -13.383 4.241 1.00 2.32 C ATOM 476 C PRO A 50 -6.425 -13.222 4.926 1.00 35.05 C ATOM 477 O PRO A 50 -6.952 -14.167 5.512 1.00 25.25 O ATOM 478 CB PRO A 50 -3.939 -13.271 5.263 1.00 1.33 C ATOM 479 CG PRO A 50 -3.516 -11.843 5.205 1.00 33.34 C ATOM 480 CD PRO A 50 -3.715 -11.410 3.779 1.00 22.21 C ATOM 0 HA PRO A 50 -5.121 -14.351 3.742 1.00 2.32 H new ATOM 0 HB2 PRO A 50 -4.279 -13.543 6.262 1.00 1.33 H new ATOM 0 HB3 PRO A 50 -3.114 -13.939 5.014 1.00 1.33 H new ATOM 0 HG2 PRO A 50 -4.110 -11.232 5.885 1.00 33.34 H new ATOM 0 HG3 PRO A 50 -2.474 -11.732 5.505 1.00 33.34 H new ATOM 0 HD2 PRO A 50 -3.999 -10.360 3.714 1.00 22.21 H new ATOM 0 HD3 PRO A 50 -2.805 -11.531 3.191 1.00 22.21 H new ATOM 488 N GLY A 51 -6.984 -12.018 4.848 1.00 13.03 N ATOM 489 CA GLY A 51 -8.271 -11.756 5.465 1.00 34.14 C ATOM 490 C GLY A 51 -9.385 -12.588 4.860 1.00 24.12 C ATOM 491 O GLY A 51 -10.249 -13.096 5.575 1.00 63.33 O ATOM 0 H GLY A 51 -6.568 -11.219 4.368 1.00 13.03 H new ATOM 0 HA2 GLY A 51 -8.207 -11.962 6.533 1.00 34.14 H new ATOM 0 HA3 GLY A 51 -8.513 -10.698 5.359 1.00 34.14 H new ATOM 495 N VAL A 52 -9.366 -12.727 3.538 1.00 1.12 N ATOM 496 CA VAL A 52 -10.382 -13.503 2.837 1.00 43.55 C ATOM 497 C VAL A 52 -9.893 -14.918 2.551 1.00 24.04 C ATOM 498 O VAL A 52 -8.713 -15.135 2.275 1.00 23.02 O ATOM 499 CB VAL A 52 -10.782 -12.832 1.509 1.00 60.21 C ATOM 500 CG1 VAL A 52 -9.560 -12.616 0.630 1.00 45.40 C ATOM 501 CG2 VAL A 52 -11.828 -13.667 0.785 1.00 1.33 C ATOM 0 H VAL A 52 -8.658 -12.313 2.931 1.00 1.12 H new ATOM 0 HA VAL A 52 -11.253 -13.548 3.491 1.00 43.55 H new ATOM 0 HB VAL A 52 -11.217 -11.857 1.731 1.00 60.21 H new ATOM 0 HG11 VAL A 52 -9.863 -12.141 -0.303 1.00 45.40 H new ATOM 0 HG12 VAL A 52 -8.847 -11.975 1.149 1.00 45.40 H new ATOM 0 HG13 VAL A 52 -9.093 -13.577 0.414 1.00 45.40 H new ATOM 0 HG21 VAL A 52 -12.099 -13.179 -0.151 1.00 1.33 H new ATOM 0 HG22 VAL A 52 -11.422 -14.656 0.574 1.00 1.33 H new ATOM 0 HG23 VAL A 52 -12.714 -13.765 1.413 1.00 1.33 H new ATOM 511 N VAL A 53 -10.808 -15.880 2.620 1.00 50.55 N ATOM 512 CA VAL A 53 -10.471 -17.275 2.367 1.00 22.40 C ATOM 513 C VAL A 53 -11.300 -17.842 1.220 1.00 64.02 C ATOM 514 O VAL A 53 -12.388 -17.357 0.909 1.00 62.43 O ATOM 515 CB VAL A 53 -10.691 -18.142 3.621 1.00 3.34 C ATOM 516 CG1 VAL A 53 -9.549 -17.951 4.609 1.00 75.12 C ATOM 517 CG2 VAL A 53 -12.027 -17.812 4.269 1.00 53.24 C ATOM 0 H VAL A 53 -11.789 -15.718 2.849 1.00 50.55 H new ATOM 0 HA VAL A 53 -9.415 -17.301 2.096 1.00 22.40 H new ATOM 0 HB VAL A 53 -10.708 -19.189 3.319 1.00 3.34 H new ATOM 0 HG11 VAL A 53 -9.721 -18.571 5.489 1.00 75.12 H new ATOM 0 HG12 VAL A 53 -8.609 -18.241 4.139 1.00 75.12 H new ATOM 0 HG13 VAL A 53 -9.498 -16.904 4.908 1.00 75.12 H new ATOM 0 HG21 VAL A 53 -12.166 -18.434 5.153 1.00 53.24 H new ATOM 0 HG22 VAL A 53 -12.041 -16.761 4.558 1.00 53.24 H new ATOM 0 HG23 VAL A 53 -12.832 -18.004 3.560 1.00 53.24 H new ATOM 527 N PRO A 54 -10.775 -18.894 0.574 1.00 30.33 N ATOM 528 CA PRO A 54 -11.450 -19.551 -0.549 1.00 35.33 C ATOM 529 C PRO A 54 -12.694 -20.316 -0.110 1.00 33.34 C ATOM 530 O PRO A 54 -13.650 -20.461 -0.873 1.00 44.43 O ATOM 531 CB PRO A 54 -10.390 -20.517 -1.085 1.00 13.44 C ATOM 532 CG PRO A 54 -9.504 -20.790 0.081 1.00 65.43 C ATOM 533 CD PRO A 54 -9.482 -19.524 0.891 1.00 32.14 C ATOM 0 HA PRO A 54 -11.804 -18.832 -1.288 1.00 35.33 H new ATOM 0 HB2 PRO A 54 -10.844 -21.434 -1.461 1.00 13.44 H new ATOM 0 HB3 PRO A 54 -9.833 -20.075 -1.911 1.00 13.44 H new ATOM 0 HG2 PRO A 54 -9.882 -21.624 0.672 1.00 65.43 H new ATOM 0 HG3 PRO A 54 -8.500 -21.061 -0.247 1.00 65.43 H new ATOM 0 HD2 PRO A 54 -9.386 -19.731 1.957 1.00 32.14 H new ATOM 0 HD3 PRO A 54 -8.644 -18.884 0.614 1.00 32.14 H new ATOM 541 N THR A 55 -12.677 -20.806 1.126 1.00 12.55 N ATOM 542 CA THR A 55 -13.803 -21.556 1.667 1.00 72.51 C ATOM 543 C THR A 55 -15.084 -20.730 1.629 1.00 22.51 C ATOM 544 O THR A 55 -16.179 -21.272 1.477 1.00 62.32 O ATOM 545 CB THR A 55 -13.537 -22.003 3.117 1.00 64.12 C ATOM 546 OG1 THR A 55 -12.193 -22.482 3.243 1.00 41.13 O ATOM 547 CG2 THR A 55 -14.510 -23.095 3.535 1.00 54.54 C ATOM 0 H THR A 55 -11.895 -20.696 1.771 1.00 12.55 H new ATOM 0 HA THR A 55 -13.924 -22.439 1.039 1.00 72.51 H new ATOM 0 HB THR A 55 -13.679 -21.142 3.770 1.00 64.12 H new ATOM 0 HG1 THR A 55 -12.031 -22.763 4.168 1.00 41.13 H new ATOM 0 HG21 THR A 55 -14.302 -23.394 4.562 1.00 54.54 H new ATOM 0 HG22 THR A 55 -15.531 -22.719 3.466 1.00 54.54 H new ATOM 0 HG23 THR A 55 -14.395 -23.956 2.876 1.00 54.54 H new ATOM 555 N ARG A 56 -14.939 -19.417 1.768 1.00 54.32 N ATOM 556 CA ARG A 56 -16.086 -18.516 1.750 1.00 44.11 C ATOM 557 C ARG A 56 -15.722 -17.187 1.095 1.00 53.34 C ATOM 558 O ARG A 56 -15.426 -16.206 1.778 1.00 13.41 O ATOM 559 CB ARG A 56 -16.593 -18.274 3.173 1.00 51.55 C ATOM 560 CG ARG A 56 -15.499 -17.877 4.150 1.00 20.02 C ATOM 561 CD ARG A 56 -15.417 -18.847 5.318 1.00 31.42 C ATOM 562 NE ARG A 56 -16.454 -18.593 6.315 1.00 42.02 N ATOM 563 CZ ARG A 56 -16.614 -19.324 7.412 1.00 22.50 C ATOM 564 NH1 ARG A 56 -15.809 -20.350 7.652 1.00 24.13 N ATOM 565 NH2 ARG A 56 -17.581 -19.030 8.272 1.00 64.31 N ATOM 0 H ARG A 56 -14.040 -18.953 1.894 1.00 54.32 H new ATOM 0 HA ARG A 56 -16.877 -18.985 1.165 1.00 44.11 H new ATOM 0 HB2 ARG A 56 -17.351 -17.491 3.151 1.00 51.55 H new ATOM 0 HB3 ARG A 56 -17.081 -19.179 3.535 1.00 51.55 H new ATOM 0 HG2 ARG A 56 -14.540 -17.847 3.632 1.00 20.02 H new ATOM 0 HG3 ARG A 56 -15.691 -16.871 4.524 1.00 20.02 H new ATOM 0 HD2 ARG A 56 -15.512 -19.868 4.948 1.00 31.42 H new ATOM 0 HD3 ARG A 56 -14.436 -18.768 5.787 1.00 31.42 H new ATOM 0 HE ARG A 56 -17.090 -17.811 6.160 1.00 42.02 H new ATOM 0 HH11 ARG A 56 -15.065 -20.579 6.993 1.00 24.13 H new ATOM 0 HH12 ARG A 56 -15.934 -20.910 8.495 1.00 24.13 H new ATOM 0 HH21 ARG A 56 -18.202 -18.242 8.091 1.00 64.31 H new ATOM 0 HH22 ARG A 56 -17.703 -19.592 9.114 1.00 64.31 H new ATOM 579 N LEU A 57 -15.746 -17.162 -0.233 1.00 53.34 N ATOM 580 CA LEU A 57 -15.419 -15.953 -0.982 1.00 30.11 C ATOM 581 C LEU A 57 -16.607 -14.997 -1.019 1.00 21.02 C ATOM 582 O LEU A 57 -17.706 -15.373 -1.426 1.00 23.54 O ATOM 583 CB LEU A 57 -14.994 -16.312 -2.407 1.00 1.40 C ATOM 584 CG LEU A 57 -13.923 -15.417 -3.033 1.00 32.30 C ATOM 585 CD1 LEU A 57 -14.349 -13.958 -2.981 1.00 72.34 C ATOM 586 CD2 LEU A 57 -12.588 -15.610 -2.328 1.00 74.21 C ATOM 0 H LEU A 57 -15.988 -17.965 -0.814 1.00 53.34 H new ATOM 0 HA LEU A 57 -14.591 -15.455 -0.477 1.00 30.11 H new ATOM 0 HB2 LEU A 57 -14.627 -17.338 -2.408 1.00 1.40 H new ATOM 0 HB3 LEU A 57 -15.877 -16.289 -3.045 1.00 1.40 H new ATOM 0 HG LEU A 57 -13.804 -15.702 -4.078 1.00 32.30 H new ATOM 0 HD11 LEU A 57 -13.575 -13.337 -3.431 1.00 72.34 H new ATOM 0 HD12 LEU A 57 -15.281 -13.831 -3.531 1.00 72.34 H new ATOM 0 HD13 LEU A 57 -14.497 -13.659 -1.943 1.00 72.34 H new ATOM 0 HD21 LEU A 57 -11.838 -14.966 -2.786 1.00 74.21 H new ATOM 0 HD22 LEU A 57 -12.693 -15.352 -1.274 1.00 74.21 H new ATOM 0 HD23 LEU A 57 -12.276 -16.651 -2.418 1.00 74.21 H new ATOM 598 N GLN A 58 -16.377 -13.759 -0.593 1.00 60.12 N ATOM 599 CA GLN A 58 -17.428 -12.749 -0.579 1.00 54.12 C ATOM 600 C GLN A 58 -17.431 -11.948 -1.877 1.00 2.31 C ATOM 601 O GLN A 58 -16.432 -11.323 -2.235 1.00 14.44 O ATOM 602 CB GLN A 58 -17.246 -11.809 0.614 1.00 72.21 C ATOM 603 CG GLN A 58 -18.299 -10.716 0.693 1.00 11.43 C ATOM 604 CD GLN A 58 -19.703 -11.267 0.848 1.00 62.03 C ATOM 605 OE1 GLN A 58 -19.894 -12.380 1.338 1.00 75.21 O ATOM 606 NE2 GLN A 58 -20.694 -10.489 0.429 1.00 12.13 N ATOM 0 H GLN A 58 -15.473 -13.432 -0.253 1.00 60.12 H new ATOM 0 HA GLN A 58 -18.386 -13.260 -0.487 1.00 54.12 H new ATOM 0 HB2 GLN A 58 -17.271 -12.394 1.534 1.00 72.21 H new ATOM 0 HB3 GLN A 58 -16.260 -11.348 0.556 1.00 72.21 H new ATOM 0 HG2 GLN A 58 -18.075 -10.061 1.535 1.00 11.43 H new ATOM 0 HG3 GLN A 58 -18.250 -10.104 -0.208 1.00 11.43 H new ATOM 0 HE21 GLN A 58 -20.489 -9.573 0.029 1.00 12.13 H new ATOM 0 HE22 GLN A 58 -21.660 -10.807 0.507 1.00 12.13 H new ATOM 615 N VAL A 59 -18.559 -11.971 -2.579 1.00 14.10 N ATOM 616 CA VAL A 59 -18.692 -11.246 -3.837 1.00 72.10 C ATOM 617 C VAL A 59 -18.867 -9.751 -3.594 1.00 61.22 C ATOM 618 O VAL A 59 -19.652 -9.338 -2.742 1.00 51.42 O ATOM 619 CB VAL A 59 -19.886 -11.764 -4.660 1.00 75.41 C ATOM 620 CG1 VAL A 59 -19.734 -13.251 -4.945 1.00 42.32 C ATOM 621 CG2 VAL A 59 -21.194 -11.484 -3.935 1.00 52.34 C ATOM 0 H VAL A 59 -19.395 -12.484 -2.298 1.00 14.10 H new ATOM 0 HA VAL A 59 -17.773 -11.415 -4.398 1.00 72.10 H new ATOM 0 HB VAL A 59 -19.904 -11.235 -5.613 1.00 75.41 H new ATOM 0 HG11 VAL A 59 -20.587 -13.599 -5.527 1.00 42.32 H new ATOM 0 HG12 VAL A 59 -18.816 -13.422 -5.508 1.00 42.32 H new ATOM 0 HG13 VAL A 59 -19.689 -13.799 -4.004 1.00 42.32 H new ATOM 0 HG21 VAL A 59 -22.027 -11.857 -4.531 1.00 52.34 H new ATOM 0 HG22 VAL A 59 -21.188 -11.985 -2.967 1.00 52.34 H new ATOM 0 HG23 VAL A 59 -21.305 -10.410 -3.787 1.00 52.34 H new ATOM 631 N GLY A 60 -18.129 -8.944 -4.350 1.00 41.14 N ATOM 632 CA GLY A 60 -18.217 -7.503 -4.202 1.00 50.15 C ATOM 633 C GLY A 60 -17.257 -6.967 -3.159 1.00 64.42 C ATOM 634 O GLY A 60 -17.615 -6.099 -2.365 1.00 15.23 O ATOM 0 H GLY A 60 -17.472 -9.262 -5.062 1.00 41.14 H new ATOM 0 HA2 GLY A 60 -18.008 -7.029 -5.161 1.00 50.15 H new ATOM 0 HA3 GLY A 60 -19.236 -7.231 -3.927 1.00 50.15 H new ATOM 638 N GLN A 61 -16.034 -7.488 -3.161 1.00 5.44 N ATOM 639 CA GLN A 61 -15.020 -7.057 -2.205 1.00 22.32 C ATOM 640 C GLN A 61 -13.702 -6.753 -2.909 1.00 42.03 C ATOM 641 O GLN A 61 -13.266 -7.501 -3.784 1.00 75.35 O ATOM 642 CB GLN A 61 -14.805 -8.132 -1.138 1.00 73.52 C ATOM 643 CG GLN A 61 -13.999 -7.651 0.057 1.00 24.21 C ATOM 644 CD GLN A 61 -13.519 -8.791 0.935 1.00 55.43 C ATOM 645 OE1 GLN A 61 -14.259 -9.288 1.784 1.00 22.34 O ATOM 646 NE2 GLN A 61 -12.276 -9.211 0.733 1.00 1.35 N ATOM 0 H GLN A 61 -15.722 -8.208 -3.813 1.00 5.44 H new ATOM 0 HA GLN A 61 -15.374 -6.144 -1.726 1.00 22.32 H new ATOM 0 HB2 GLN A 61 -15.775 -8.487 -0.792 1.00 73.52 H new ATOM 0 HB3 GLN A 61 -14.296 -8.984 -1.590 1.00 73.52 H new ATOM 0 HG2 GLN A 61 -13.139 -7.082 -0.295 1.00 24.21 H new ATOM 0 HG3 GLN A 61 -14.609 -6.971 0.652 1.00 24.21 H new ATOM 0 HE21 GLN A 61 -11.698 -8.769 0.018 1.00 1.35 H new ATOM 0 HE22 GLN A 61 -11.899 -9.975 1.293 1.00 1.35 H new ATOM 655 N VAL A 62 -13.071 -5.649 -2.522 1.00 64.01 N ATOM 656 CA VAL A 62 -11.802 -5.246 -3.116 1.00 4.21 C ATOM 657 C VAL A 62 -10.627 -5.912 -2.408 1.00 72.10 C ATOM 658 O VAL A 62 -10.691 -6.197 -1.212 1.00 12.23 O ATOM 659 CB VAL A 62 -11.618 -3.717 -3.064 1.00 30.41 C ATOM 660 CG1 VAL A 62 -11.482 -3.245 -1.625 1.00 4.54 C ATOM 661 CG2 VAL A 62 -10.410 -3.298 -3.888 1.00 54.24 C ATOM 0 H VAL A 62 -13.418 -5.018 -1.800 1.00 64.01 H new ATOM 0 HA VAL A 62 -11.824 -5.567 -4.157 1.00 4.21 H new ATOM 0 HB VAL A 62 -12.503 -3.247 -3.493 1.00 30.41 H new ATOM 0 HG11 VAL A 62 -11.353 -2.163 -1.608 1.00 4.54 H new ATOM 0 HG12 VAL A 62 -12.380 -3.512 -1.068 1.00 4.54 H new ATOM 0 HG13 VAL A 62 -10.615 -3.721 -1.166 1.00 4.54 H new ATOM 0 HG21 VAL A 62 -10.295 -2.215 -3.840 1.00 54.24 H new ATOM 0 HG22 VAL A 62 -9.515 -3.776 -3.490 1.00 54.24 H new ATOM 0 HG23 VAL A 62 -10.554 -3.602 -4.925 1.00 54.24 H new ATOM 671 N ILE A 63 -9.556 -6.157 -3.154 1.00 63.54 N ATOM 672 CA ILE A 63 -8.366 -6.789 -2.598 1.00 2.15 C ATOM 673 C ILE A 63 -7.096 -6.173 -3.174 1.00 44.21 C ATOM 674 O ILE A 63 -7.154 -5.241 -3.975 1.00 10.43 O ATOM 675 CB ILE A 63 -8.355 -8.305 -2.866 1.00 71.43 C ATOM 676 CG1 ILE A 63 -8.426 -8.579 -4.370 1.00 31.41 C ATOM 677 CG2 ILE A 63 -9.512 -8.979 -2.144 1.00 73.44 C ATOM 678 CD1 ILE A 63 -7.731 -9.857 -4.785 1.00 22.23 C ATOM 0 H ILE A 63 -9.488 -5.927 -4.145 1.00 63.54 H new ATOM 0 HA ILE A 63 -8.393 -6.619 -1.522 1.00 2.15 H new ATOM 0 HB ILE A 63 -7.423 -8.720 -2.483 1.00 71.43 H new ATOM 0 HG12 ILE A 63 -9.472 -8.629 -4.673 1.00 31.41 H new ATOM 0 HG13 ILE A 63 -7.979 -7.741 -4.905 1.00 31.41 H new ATOM 0 HG21 ILE A 63 -9.491 -10.050 -2.343 1.00 73.44 H new ATOM 0 HG22 ILE A 63 -9.421 -8.808 -1.071 1.00 73.44 H new ATOM 0 HG23 ILE A 63 -10.455 -8.563 -2.499 1.00 73.44 H new ATOM 0 HD11 ILE A 63 -7.822 -9.987 -5.863 1.00 22.23 H new ATOM 0 HD12 ILE A 63 -6.677 -9.803 -4.513 1.00 22.23 H new ATOM 0 HD13 ILE A 63 -8.193 -10.704 -4.278 1.00 22.23 H new ATOM 690 N ASN A 64 -5.948 -6.702 -2.762 1.00 71.13 N ATOM 691 CA ASN A 64 -4.663 -6.205 -3.239 1.00 25.10 C ATOM 692 C ASN A 64 -4.032 -7.184 -4.225 1.00 35.10 C ATOM 693 O ASN A 64 -4.165 -8.399 -4.080 1.00 63.41 O ATOM 694 CB ASN A 64 -3.715 -5.969 -2.061 1.00 61.31 C ATOM 695 CG ASN A 64 -3.694 -4.519 -1.617 1.00 65.35 C ATOM 696 OD1 ASN A 64 -3.103 -3.665 -2.279 1.00 14.12 O ATOM 697 ND2 ASN A 64 -4.339 -4.235 -0.492 1.00 61.51 N ATOM 0 H ASN A 64 -5.882 -7.474 -2.099 1.00 71.13 H new ATOM 0 HA ASN A 64 -4.836 -5.260 -3.753 1.00 25.10 H new ATOM 0 HB2 ASN A 64 -4.017 -6.598 -1.224 1.00 61.31 H new ATOM 0 HB3 ASN A 64 -2.707 -6.275 -2.342 1.00 61.31 H new ATOM 0 HD21 ASN A 64 -4.359 -3.277 -0.143 1.00 61.51 H new ATOM 0 HD22 ASN A 64 -4.815 -4.975 0.024 1.00 61.51 H new ATOM 704 N VAL A 65 -3.346 -6.646 -5.228 1.00 51.21 N ATOM 705 CA VAL A 65 -2.694 -7.471 -6.238 1.00 23.14 C ATOM 706 C VAL A 65 -1.405 -6.822 -6.729 1.00 2.10 C ATOM 707 O VAL A 65 -1.223 -5.607 -6.649 1.00 4.02 O ATOM 708 CB VAL A 65 -3.621 -7.722 -7.442 1.00 25.42 C ATOM 709 CG1 VAL A 65 -4.653 -8.788 -7.108 1.00 15.24 C ATOM 710 CG2 VAL A 65 -4.296 -6.429 -7.872 1.00 73.34 C ATOM 0 H VAL A 65 -3.227 -5.642 -5.363 1.00 51.21 H new ATOM 0 HA VAL A 65 -2.460 -8.425 -5.765 1.00 23.14 H new ATOM 0 HB VAL A 65 -3.018 -8.084 -8.275 1.00 25.42 H new ATOM 0 HG11 VAL A 65 -5.299 -8.952 -7.970 1.00 15.24 H new ATOM 0 HG12 VAL A 65 -4.146 -9.718 -6.853 1.00 15.24 H new ATOM 0 HG13 VAL A 65 -5.255 -8.459 -6.261 1.00 15.24 H new ATOM 0 HG21 VAL A 65 -4.947 -6.624 -8.724 1.00 73.34 H new ATOM 0 HG22 VAL A 65 -4.888 -6.035 -7.046 1.00 73.34 H new ATOM 0 HG23 VAL A 65 -3.537 -5.699 -8.155 1.00 73.34 H new ATOM 720 N PRO A 66 -0.487 -7.649 -7.251 1.00 73.41 N ATOM 721 CA PRO A 66 0.801 -7.178 -7.767 1.00 63.13 C ATOM 722 C PRO A 66 0.651 -6.374 -9.054 1.00 61.23 C ATOM 723 O PRO A 66 0.363 -6.929 -10.115 1.00 75.20 O ATOM 724 CB PRO A 66 1.572 -8.474 -8.033 1.00 3.52 C ATOM 725 CG PRO A 66 0.518 -9.503 -8.256 1.00 4.42 C ATOM 726 CD PRO A 66 -0.637 -9.109 -7.378 1.00 53.32 C ATOM 0 HA PRO A 66 1.299 -6.505 -7.068 1.00 63.13 H new ATOM 0 HB2 PRO A 66 2.221 -8.377 -8.903 1.00 3.52 H new ATOM 0 HB3 PRO A 66 2.209 -8.736 -7.188 1.00 3.52 H new ATOM 0 HG2 PRO A 66 0.219 -9.535 -9.304 1.00 4.42 H new ATOM 0 HG3 PRO A 66 0.883 -10.497 -7.998 1.00 4.42 H new ATOM 0 HD2 PRO A 66 -1.593 -9.377 -7.828 1.00 53.32 H new ATOM 0 HD3 PRO A 66 -0.591 -9.604 -6.408 1.00 53.32 H new ATOM 734 N CYS A 67 0.849 -5.064 -8.955 1.00 21.04 N ATOM 735 CA CYS A 67 0.736 -4.183 -10.111 1.00 11.14 C ATOM 736 C CYS A 67 1.927 -4.359 -11.047 1.00 45.14 C ATOM 737 O CYS A 67 2.162 -3.534 -11.931 1.00 33.02 O ATOM 738 CB CYS A 67 0.639 -2.724 -9.659 1.00 23.42 C ATOM 739 SG CYS A 67 -0.297 -1.654 -10.797 1.00 14.11 S ATOM 0 H CYS A 67 1.089 -4.589 -8.085 1.00 21.04 H new ATOM 0 HA CYS A 67 -0.172 -4.450 -10.653 1.00 11.14 H new ATOM 0 HB2 CYS A 67 0.169 -2.690 -8.676 1.00 23.42 H new ATOM 0 HB3 CYS A 67 1.646 -2.322 -9.545 1.00 23.42 H new