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 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.05 K(o=-1,f=-5.2!) USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0209 USER MOD Single : A 36 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.029) USER MOD Single : A 40 THR OG1 : rot 43:sc= -0.158 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.665 USER MOD Single : A 46 GLN : amide:sc=-0.00214 X(o=-0.0021,f=0) USER MOD Single : A 47 SER OG : rot -43:sc= 0.895 USER MOD Single : A 49 ASN : amide:sc= 1.12 K(o=1.1,f=-7.9!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 58 GLN : amide:sc=-0.00308 X(o=-0.0031,f=-0.49) USER MOD Single : A 61 GLN : amide:sc=-0.00112 X(o=-0.0011,f=0) USER MOD Single : A 64 ASN : amide:sc= -0.158 K(o=-0.16,f=-0.7) USER MOD ----------------------------------------------------------------- ATOM 18 N GLY A 20 1.633 -0.691 -3.661 1.00 70.40 N ATOM 19 CA GLY A 20 1.099 -1.701 -4.556 1.00 64.23 C ATOM 20 C GLY A 20 -0.239 -1.303 -5.147 1.00 63.52 C ATOM 21 O GLY A 20 -0.650 -0.147 -5.050 1.00 45.33 O ATOM 0 HA2 GLY A 20 1.810 -1.880 -5.362 1.00 64.23 H new ATOM 0 HA3 GLY A 20 0.988 -2.640 -4.014 1.00 64.23 H new ATOM 25 N CYS A 21 -0.921 -2.263 -5.763 1.00 65.40 N ATOM 26 CA CYS A 21 -2.219 -2.008 -6.374 1.00 71.04 C ATOM 27 C CYS A 21 -3.308 -2.844 -5.708 1.00 10.11 C ATOM 28 O CYS A 21 -3.033 -3.895 -5.128 1.00 61.24 O ATOM 29 CB CYS A 21 -2.170 -2.315 -7.872 1.00 72.34 C ATOM 30 SG CYS A 21 -1.530 -0.948 -8.891 1.00 42.24 S ATOM 0 H CYS A 21 -0.595 -3.226 -5.852 1.00 65.40 H new ATOM 0 HA CYS A 21 -2.458 -0.954 -6.233 1.00 71.04 H new ATOM 0 HB2 CYS A 21 -1.547 -3.195 -8.031 1.00 72.34 H new ATOM 0 HB3 CYS A 21 -3.174 -2.569 -8.213 1.00 72.34 H new ATOM 35 N THR A 22 -4.547 -2.369 -5.794 1.00 61.33 N ATOM 36 CA THR A 22 -5.677 -3.071 -5.200 1.00 34.14 C ATOM 37 C THR A 22 -6.653 -3.548 -6.269 1.00 50.14 C ATOM 38 O THR A 22 -6.931 -2.833 -7.233 1.00 24.40 O ATOM 39 CB THR A 22 -6.430 -2.176 -4.197 1.00 22.01 C ATOM 40 OG1 THR A 22 -6.990 -1.045 -4.874 1.00 23.21 O ATOM 41 CG2 THR A 22 -5.499 -1.702 -3.091 1.00 14.32 C ATOM 0 H THR A 22 -4.793 -1.501 -6.270 1.00 61.33 H new ATOM 0 HA THR A 22 -5.270 -3.934 -4.673 1.00 34.14 H new ATOM 0 HB THR A 22 -7.231 -2.764 -3.749 1.00 22.01 H new ATOM 0 HG1 THR A 22 -7.468 -0.482 -4.230 1.00 23.21 H new ATOM 0 HG21 THR A 22 -6.052 -1.072 -2.395 1.00 14.32 H new ATOM 0 HG22 THR A 22 -5.097 -2.564 -2.559 1.00 14.32 H new ATOM 0 HG23 THR A 22 -4.679 -1.130 -3.526 1.00 14.32 H new ATOM 49 N TYR A 23 -7.171 -4.758 -6.094 1.00 20.32 N ATOM 50 CA TYR A 23 -8.115 -5.331 -7.046 1.00 31.22 C ATOM 51 C TYR A 23 -9.481 -5.541 -6.399 1.00 60.23 C ATOM 52 O TYR A 23 -9.578 -5.901 -5.225 1.00 43.43 O ATOM 53 CB TYR A 23 -7.584 -6.660 -7.586 1.00 32.34 C ATOM 54 CG TYR A 23 -8.585 -7.413 -8.432 1.00 74.24 C ATOM 55 CD1 TYR A 23 -9.465 -8.323 -7.859 1.00 11.15 C ATOM 56 CD2 TYR A 23 -8.651 -7.216 -9.806 1.00 52.30 C ATOM 57 CE1 TYR A 23 -10.381 -9.014 -8.628 1.00 51.32 C ATOM 58 CE2 TYR A 23 -9.565 -7.901 -10.583 1.00 42.22 C ATOM 59 CZ TYR A 23 -10.427 -8.799 -9.990 1.00 14.22 C ATOM 60 OH TYR A 23 -11.338 -9.484 -10.761 1.00 30.42 O ATOM 0 H TYR A 23 -6.953 -5.362 -5.301 1.00 20.32 H new ATOM 0 HA TYR A 23 -8.229 -4.630 -7.873 1.00 31.22 H new ATOM 0 HB2 TYR A 23 -6.690 -6.470 -8.179 1.00 32.34 H new ATOM 0 HB3 TYR A 23 -7.283 -7.289 -6.748 1.00 32.34 H new ATOM 0 HD1 TYR A 23 -9.432 -8.493 -6.793 1.00 11.15 H new ATOM 0 HD2 TYR A 23 -7.976 -6.515 -10.275 1.00 52.30 H new ATOM 0 HE1 TYR A 23 -11.057 -9.718 -8.166 1.00 51.32 H new ATOM 0 HE2 TYR A 23 -9.604 -7.734 -11.649 1.00 42.22 H new ATOM 0 HH TYR A 23 -11.240 -9.216 -11.699 1.00 30.42 H new ATOM 70 N THR A 24 -10.537 -5.315 -7.175 1.00 3.31 N ATOM 71 CA THR A 24 -11.898 -5.478 -6.680 1.00 2.10 C ATOM 72 C THR A 24 -12.526 -6.761 -7.212 1.00 11.11 C ATOM 73 O THR A 24 -12.733 -6.908 -8.417 1.00 31.32 O ATOM 74 CB THR A 24 -12.786 -4.283 -7.074 1.00 50.23 C ATOM 75 OG1 THR A 24 -12.008 -3.081 -7.099 1.00 22.14 O ATOM 76 CG2 THR A 24 -13.943 -4.124 -6.100 1.00 13.02 C ATOM 0 H THR A 24 -10.475 -5.018 -8.149 1.00 3.31 H new ATOM 0 HA THR A 24 -11.835 -5.531 -5.593 1.00 2.10 H new ATOM 0 HB THR A 24 -13.192 -4.473 -8.068 1.00 50.23 H new ATOM 0 HG1 THR A 24 -12.580 -2.326 -7.352 1.00 22.14 H new ATOM 0 HG21 THR A 24 -14.556 -3.274 -6.399 1.00 13.02 H new ATOM 0 HG22 THR A 24 -14.550 -5.029 -6.106 1.00 13.02 H new ATOM 0 HG23 THR A 24 -13.553 -3.955 -5.096 1.00 13.02 H new ATOM 84 N ILE A 25 -12.828 -7.686 -6.307 1.00 0.30 N ATOM 85 CA ILE A 25 -13.435 -8.956 -6.686 1.00 42.43 C ATOM 86 C ILE A 25 -14.927 -8.793 -6.956 1.00 62.02 C ATOM 87 O ILE A 25 -15.737 -8.784 -6.030 1.00 50.10 O ATOM 88 CB ILE A 25 -13.235 -10.023 -5.594 1.00 74.23 C ATOM 89 CG1 ILE A 25 -11.771 -10.067 -5.155 1.00 5.15 C ATOM 90 CG2 ILE A 25 -13.684 -11.387 -6.099 1.00 4.24 C ATOM 91 CD1 ILE A 25 -11.498 -11.075 -4.060 1.00 60.13 C ATOM 0 H ILE A 25 -12.662 -7.580 -5.306 1.00 0.30 H new ATOM 0 HA ILE A 25 -12.937 -9.284 -7.598 1.00 42.43 H new ATOM 0 HB ILE A 25 -13.845 -9.757 -4.731 1.00 74.23 H new ATOM 0 HG12 ILE A 25 -11.148 -10.303 -6.018 1.00 5.15 H new ATOM 0 HG13 ILE A 25 -11.474 -9.077 -4.809 1.00 5.15 H new ATOM 0 HG21 ILE A 25 -13.537 -12.131 -5.316 1.00 4.24 H new ATOM 0 HG22 ILE A 25 -14.740 -11.346 -6.367 1.00 4.24 H new ATOM 0 HG23 ILE A 25 -13.097 -11.662 -6.976 1.00 4.24 H new ATOM 0 HD11 ILE A 25 -10.440 -11.051 -3.799 1.00 60.13 H new ATOM 0 HD12 ILE A 25 -12.094 -10.828 -3.181 1.00 60.13 H new ATOM 0 HD13 ILE A 25 -11.763 -12.073 -4.410 1.00 60.13 H new ATOM 103 N GLN A 26 -15.282 -8.667 -8.231 1.00 4.12 N ATOM 104 CA GLN A 26 -16.677 -8.506 -8.622 1.00 61.05 C ATOM 105 C GLN A 26 -17.299 -9.850 -8.985 1.00 61.44 C ATOM 106 O GLN A 26 -16.604 -10.833 -9.245 1.00 75.41 O ATOM 107 CB GLN A 26 -16.789 -7.543 -9.806 1.00 3.14 C ATOM 108 CG GLN A 26 -16.720 -6.078 -9.406 1.00 43.20 C ATOM 109 CD GLN A 26 -18.046 -5.548 -8.897 1.00 70.53 C ATOM 110 OE1 GLN A 26 -18.614 -6.079 -7.942 1.00 1.40 O ATOM 111 NE2 GLN A 26 -18.548 -4.497 -9.534 1.00 43.05 N ATOM 0 H GLN A 26 -14.623 -8.673 -9.010 1.00 4.12 H new ATOM 0 HA GLN A 26 -17.221 -8.092 -7.773 1.00 61.05 H new ATOM 0 HB2 GLN A 26 -15.988 -7.756 -10.514 1.00 3.14 H new ATOM 0 HB3 GLN A 26 -17.730 -7.726 -10.325 1.00 3.14 H new ATOM 0 HG2 GLN A 26 -15.962 -5.952 -8.633 1.00 43.20 H new ATOM 0 HG3 GLN A 26 -16.402 -5.486 -10.264 1.00 43.20 H new ATOM 0 HE21 GLN A 26 -18.043 -4.089 -10.321 1.00 43.05 H new ATOM 0 HE22 GLN A 26 -19.438 -4.098 -9.237 1.00 43.05 H new ATOM 120 N PRO A 27 -18.639 -9.897 -9.004 1.00 73.12 N ATOM 121 CA PRO A 27 -19.384 -11.116 -9.334 1.00 54.42 C ATOM 122 C PRO A 27 -18.942 -11.725 -10.660 1.00 44.42 C ATOM 123 O PRO A 27 -19.060 -11.098 -11.712 1.00 74.54 O ATOM 124 CB PRO A 27 -20.834 -10.631 -9.426 1.00 24.34 C ATOM 125 CG PRO A 27 -20.876 -9.402 -8.585 1.00 41.02 C ATOM 126 CD PRO A 27 -19.531 -8.764 -8.705 1.00 44.32 C ATOM 0 HA PRO A 27 -19.228 -11.901 -8.595 1.00 54.42 H new ATOM 0 HB2 PRO A 27 -21.115 -10.415 -10.457 1.00 24.34 H new ATOM 0 HB3 PRO A 27 -21.528 -11.386 -9.058 1.00 24.34 H new ATOM 0 HG2 PRO A 27 -21.659 -8.725 -8.926 1.00 41.02 H new ATOM 0 HG3 PRO A 27 -21.098 -9.649 -7.547 1.00 41.02 H new ATOM 0 HD2 PRO A 27 -19.510 -8.017 -9.498 1.00 44.32 H new ATOM 0 HD3 PRO A 27 -19.243 -8.258 -7.783 1.00 44.32 H new ATOM 134 N GLY A 28 -18.431 -12.951 -10.602 1.00 4.21 N ATOM 135 CA GLY A 28 -17.978 -13.624 -11.805 1.00 52.13 C ATOM 136 C GLY A 28 -16.475 -13.814 -11.833 1.00 44.20 C ATOM 137 O GLY A 28 -15.962 -14.655 -12.571 1.00 21.30 O ATOM 0 H GLY A 28 -18.323 -13.490 -9.743 1.00 4.21 H new ATOM 0 HA2 GLY A 28 -18.465 -14.596 -11.879 1.00 52.13 H new ATOM 0 HA3 GLY A 28 -18.284 -13.047 -12.677 1.00 52.13 H new ATOM 141 N ASP A 29 -15.766 -13.029 -11.029 1.00 30.24 N ATOM 142 CA ASP A 29 -14.312 -13.114 -10.964 1.00 64.31 C ATOM 143 C ASP A 29 -13.874 -14.251 -10.046 1.00 20.22 C ATOM 144 O ASP A 29 -14.541 -14.557 -9.057 1.00 20.42 O ATOM 145 CB ASP A 29 -13.723 -11.791 -10.473 1.00 52.55 C ATOM 146 CG ASP A 29 -14.218 -10.604 -11.277 1.00 15.14 C ATOM 147 OD1 ASP A 29 -14.480 -10.773 -12.486 1.00 63.12 O ATOM 148 OD2 ASP A 29 -14.346 -9.506 -10.695 1.00 64.23 O ATOM 0 H ASP A 29 -16.175 -12.326 -10.413 1.00 30.24 H new ATOM 0 HA ASP A 29 -13.940 -13.318 -11.968 1.00 64.31 H new ATOM 0 HB2 ASP A 29 -13.981 -11.649 -9.424 1.00 52.55 H new ATOM 0 HB3 ASP A 29 -12.635 -11.837 -10.530 1.00 52.55 H new ATOM 153 N THR A 30 -12.749 -14.875 -10.380 1.00 23.41 N ATOM 154 CA THR A 30 -12.223 -15.980 -9.587 1.00 40.34 C ATOM 155 C THR A 30 -10.728 -15.815 -9.338 1.00 12.42 C ATOM 156 O THR A 30 -10.004 -15.280 -10.178 1.00 2.15 O ATOM 157 CB THR A 30 -12.470 -17.334 -10.278 1.00 30.21 C ATOM 158 OG1 THR A 30 -12.424 -17.175 -11.700 1.00 55.42 O ATOM 159 CG2 THR A 30 -13.817 -17.912 -9.870 1.00 50.32 C ATOM 0 H THR A 30 -12.184 -14.634 -11.194 1.00 23.41 H new ATOM 0 HA THR A 30 -12.751 -15.965 -8.634 1.00 40.34 H new ATOM 0 HB THR A 30 -11.686 -18.024 -9.965 1.00 30.21 H new ATOM 0 HG1 THR A 30 -12.580 -18.041 -12.131 1.00 55.42 H new ATOM 0 HG21 THR A 30 -13.969 -18.868 -10.371 1.00 50.32 H new ATOM 0 HG22 THR A 30 -13.837 -18.060 -8.790 1.00 50.32 H new ATOM 0 HG23 THR A 30 -14.611 -17.222 -10.156 1.00 50.32 H new ATOM 167 N PHE A 31 -10.272 -16.277 -8.179 1.00 20.43 N ATOM 168 CA PHE A 31 -8.862 -16.181 -7.818 1.00 52.45 C ATOM 169 C PHE A 31 -7.978 -16.756 -8.921 1.00 74.30 C ATOM 170 O PHE A 31 -7.096 -16.075 -9.443 1.00 23.04 O ATOM 171 CB PHE A 31 -8.599 -16.915 -6.502 1.00 63.03 C ATOM 172 CG PHE A 31 -8.828 -16.065 -5.285 1.00 75.43 C ATOM 173 CD1 PHE A 31 -7.900 -16.039 -4.257 1.00 51.01 C ATOM 174 CD2 PHE A 31 -9.973 -15.293 -5.169 1.00 73.42 C ATOM 175 CE1 PHE A 31 -8.108 -15.258 -3.136 1.00 13.11 C ATOM 176 CE2 PHE A 31 -10.187 -14.510 -4.051 1.00 24.13 C ATOM 177 CZ PHE A 31 -9.254 -14.493 -3.032 1.00 63.33 C ATOM 0 H PHE A 31 -10.858 -16.722 -7.473 1.00 20.43 H new ATOM 0 HA PHE A 31 -8.616 -15.127 -7.692 1.00 52.45 H new ATOM 0 HB2 PHE A 31 -9.244 -17.792 -6.449 1.00 63.03 H new ATOM 0 HB3 PHE A 31 -7.570 -17.275 -6.495 1.00 63.03 H new ATOM 0 HD1 PHE A 31 -7.003 -16.636 -4.332 1.00 51.01 H new ATOM 0 HD2 PHE A 31 -10.706 -15.304 -5.962 1.00 73.42 H new ATOM 0 HE1 PHE A 31 -7.376 -15.246 -2.342 1.00 13.11 H new ATOM 0 HE2 PHE A 31 -11.083 -13.912 -3.974 1.00 24.13 H new ATOM 0 HZ PHE A 31 -9.420 -13.883 -2.156 1.00 63.33 H new ATOM 187 N TRP A 32 -8.222 -18.014 -9.270 1.00 32.34 N ATOM 188 CA TRP A 32 -7.448 -18.683 -10.310 1.00 14.23 C ATOM 189 C TRP A 32 -7.416 -17.848 -11.585 1.00 73.44 C ATOM 190 O TRP A 32 -6.346 -17.529 -12.102 1.00 72.55 O ATOM 191 CB TRP A 32 -8.036 -20.064 -10.603 1.00 54.14 C ATOM 192 CG TRP A 32 -7.030 -21.036 -11.140 1.00 23.23 C ATOM 193 CD1 TRP A 32 -5.798 -21.312 -10.618 1.00 41.35 C ATOM 194 CD2 TRP A 32 -7.169 -21.860 -12.303 1.00 2.33 C ATOM 195 NE1 TRP A 32 -5.163 -22.257 -11.387 1.00 43.15 N ATOM 196 CE2 TRP A 32 -5.983 -22.610 -12.426 1.00 40.01 C ATOM 197 CE3 TRP A 32 -8.180 -22.038 -13.250 1.00 51.14 C ATOM 198 CZ2 TRP A 32 -5.783 -23.521 -13.460 1.00 33.34 C ATOM 199 CZ3 TRP A 32 -7.980 -22.942 -14.276 1.00 33.53 C ATOM 200 CH2 TRP A 32 -6.790 -23.676 -14.374 1.00 11.55 C ATOM 0 H TRP A 32 -8.949 -18.591 -8.848 1.00 32.34 H new ATOM 0 HA TRP A 32 -6.426 -18.801 -9.950 1.00 14.23 H new ATOM 0 HB2 TRP A 32 -8.469 -20.468 -9.688 1.00 54.14 H new ATOM 0 HB3 TRP A 32 -8.849 -19.960 -11.321 1.00 54.14 H new ATOM 0 HD1 TRP A 32 -5.384 -20.855 -9.731 1.00 41.35 H new ATOM 0 HE1 TRP A 32 -4.232 -22.635 -11.213 1.00 43.15 H new ATOM 0 HE3 TRP A 32 -9.102 -21.479 -13.182 1.00 51.14 H new ATOM 0 HZ2 TRP A 32 -4.866 -24.085 -13.538 1.00 33.34 H new ATOM 0 HZ3 TRP A 32 -8.754 -23.085 -15.015 1.00 33.53 H new ATOM 0 HH2 TRP A 32 -6.665 -24.377 -15.186 1.00 11.55 H new ATOM 211 N ALA A 33 -8.596 -17.498 -12.088 1.00 3.11 N ATOM 212 CA ALA A 33 -8.701 -16.698 -13.302 1.00 75.51 C ATOM 213 C ALA A 33 -7.848 -15.439 -13.206 1.00 42.41 C ATOM 214 O ALA A 33 -6.985 -15.197 -14.050 1.00 45.23 O ATOM 215 CB ALA A 33 -10.154 -16.335 -13.570 1.00 15.35 C ATOM 0 H ALA A 33 -9.492 -17.756 -11.674 1.00 3.11 H new ATOM 0 HA ALA A 33 -8.327 -17.295 -14.134 1.00 75.51 H new ATOM 0 HB1 ALA A 33 -10.218 -15.738 -14.479 1.00 15.35 H new ATOM 0 HB2 ALA A 33 -10.740 -17.246 -13.692 1.00 15.35 H new ATOM 0 HB3 ALA A 33 -10.546 -15.761 -12.731 1.00 15.35 H new ATOM 221 N ILE A 34 -8.095 -14.639 -12.174 1.00 21.42 N ATOM 222 CA ILE A 34 -7.348 -13.405 -11.968 1.00 40.34 C ATOM 223 C ILE A 34 -5.849 -13.675 -11.894 1.00 50.22 C ATOM 224 O ILE A 34 -5.038 -12.848 -12.311 1.00 22.44 O ATOM 225 CB ILE A 34 -7.793 -12.685 -10.681 1.00 61.14 C ATOM 226 CG1 ILE A 34 -9.288 -12.367 -10.740 1.00 14.01 C ATOM 227 CG2 ILE A 34 -6.983 -11.413 -10.479 1.00 22.44 C ATOM 228 CD1 ILE A 34 -9.900 -12.085 -9.385 1.00 44.13 C ATOM 0 H ILE A 34 -8.807 -14.824 -11.467 1.00 21.42 H new ATOM 0 HA ILE A 34 -7.557 -12.764 -12.824 1.00 40.34 H new ATOM 0 HB ILE A 34 -7.614 -13.345 -9.832 1.00 61.14 H new ATOM 0 HG12 ILE A 34 -9.442 -11.503 -11.386 1.00 14.01 H new ATOM 0 HG13 ILE A 34 -9.812 -13.206 -11.199 1.00 14.01 H new ATOM 0 HG21 ILE A 34 -7.309 -10.915 -9.566 1.00 22.44 H new ATOM 0 HG22 ILE A 34 -5.925 -11.664 -10.398 1.00 22.44 H new ATOM 0 HG23 ILE A 34 -7.134 -10.747 -11.329 1.00 22.44 H new ATOM 0 HD11 ILE A 34 -10.962 -11.868 -9.503 1.00 44.13 H new ATOM 0 HD12 ILE A 34 -9.778 -12.957 -8.742 1.00 44.13 H new ATOM 0 HD13 ILE A 34 -9.402 -11.227 -8.932 1.00 44.13 H new ATOM 240 N ALA A 35 -5.489 -14.838 -11.363 1.00 24.25 N ATOM 241 CA ALA A 35 -4.087 -15.220 -11.237 1.00 53.54 C ATOM 242 C ALA A 35 -3.443 -15.401 -12.608 1.00 11.54 C ATOM 243 O ALA A 35 -2.434 -14.768 -12.917 1.00 10.42 O ATOM 244 CB ALA A 35 -3.959 -16.496 -10.419 1.00 3.42 C ATOM 0 H ALA A 35 -6.148 -15.533 -11.013 1.00 24.25 H new ATOM 0 HA ALA A 35 -3.562 -14.417 -10.720 1.00 53.54 H new ATOM 0 HB1 ALA A 35 -2.907 -16.769 -10.333 1.00 3.42 H new ATOM 0 HB2 ALA A 35 -4.374 -16.334 -9.424 1.00 3.42 H new ATOM 0 HB3 ALA A 35 -4.504 -17.301 -10.913 1.00 3.42 H new ATOM 250 N GLN A 36 -4.033 -16.268 -13.424 1.00 23.34 N ATOM 251 CA GLN A 36 -3.514 -16.533 -14.760 1.00 51.24 C ATOM 252 C GLN A 36 -3.567 -15.276 -15.623 1.00 62.32 C ATOM 253 O GLN A 36 -2.785 -15.123 -16.561 1.00 43.44 O ATOM 254 CB GLN A 36 -4.310 -17.657 -15.426 1.00 52.31 C ATOM 255 CG GLN A 36 -4.392 -18.923 -14.589 1.00 11.33 C ATOM 256 CD GLN A 36 -5.281 -19.980 -15.214 1.00 41.31 C ATOM 257 OE1 GLN A 36 -4.819 -20.815 -15.992 1.00 24.13 O ATOM 258 NE2 GLN A 36 -6.565 -19.949 -14.877 1.00 41.22 N ATOM 0 H GLN A 36 -4.870 -16.799 -13.183 1.00 23.34 H new ATOM 0 HA GLN A 36 -2.473 -16.843 -14.664 1.00 51.24 H new ATOM 0 HB2 GLN A 36 -5.320 -17.302 -15.633 1.00 52.31 H new ATOM 0 HB3 GLN A 36 -3.853 -17.895 -16.386 1.00 52.31 H new ATOM 0 HG2 GLN A 36 -3.390 -19.330 -14.454 1.00 11.33 H new ATOM 0 HG3 GLN A 36 -4.771 -18.675 -13.598 1.00 11.33 H new ATOM 0 HE21 GLN A 36 -6.905 -19.239 -14.228 1.00 41.22 H new ATOM 0 HE22 GLN A 36 -7.211 -20.635 -15.267 1.00 41.22 H new ATOM 267 N ARG A 37 -4.494 -14.381 -15.300 1.00 1.24 N ATOM 268 CA ARG A 37 -4.650 -13.138 -16.046 1.00 64.32 C ATOM 269 C ARG A 37 -3.588 -12.121 -15.637 1.00 20.50 C ATOM 270 O ARG A 37 -2.683 -11.808 -16.411 1.00 33.20 O ATOM 271 CB ARG A 37 -6.045 -12.554 -15.820 1.00 10.31 C ATOM 272 CG ARG A 37 -7.080 -13.043 -16.820 1.00 1.02 C ATOM 273 CD ARG A 37 -8.222 -12.050 -16.971 1.00 24.01 C ATOM 274 NE ARG A 37 -9.374 -12.639 -17.648 1.00 65.32 N ATOM 275 CZ ARG A 37 -10.486 -11.968 -17.925 1.00 31.24 C ATOM 276 NH1 ARG A 37 -10.596 -10.692 -17.584 1.00 11.41 N ATOM 277 NH2 ARG A 37 -11.491 -12.574 -18.544 1.00 13.03 N ATOM 0 H ARG A 37 -5.149 -14.493 -14.526 1.00 1.24 H new ATOM 0 HA ARG A 37 -4.525 -13.362 -17.105 1.00 64.32 H new ATOM 0 HB2 ARG A 37 -6.377 -12.808 -14.813 1.00 10.31 H new ATOM 0 HB3 ARG A 37 -5.987 -11.467 -15.872 1.00 10.31 H new ATOM 0 HG2 ARG A 37 -6.605 -13.203 -17.788 1.00 1.02 H new ATOM 0 HG3 ARG A 37 -7.474 -14.006 -16.496 1.00 1.02 H new ATOM 0 HD2 ARG A 37 -8.524 -11.693 -15.987 1.00 24.01 H new ATOM 0 HD3 ARG A 37 -7.876 -11.182 -17.533 1.00 24.01 H new ATOM 0 HE ARG A 37 -9.322 -13.620 -17.923 1.00 65.32 H new ATOM 0 HH11 ARG A 37 -9.825 -10.223 -17.108 1.00 11.41 H new ATOM 0 HH12 ARG A 37 -11.451 -10.179 -17.798 1.00 11.41 H new ATOM 0 HH21 ARG A 37 -11.410 -13.556 -18.807 1.00 13.03 H new ATOM 0 HH22 ARG A 37 -12.345 -12.058 -18.756 1.00 13.03 H new ATOM 291 N ARG A 38 -3.706 -11.610 -14.416 1.00 43.42 N ATOM 292 CA ARG A 38 -2.758 -10.627 -13.905 1.00 24.10 C ATOM 293 C ARG A 38 -1.324 -11.131 -14.046 1.00 10.53 C ATOM 294 O ARG A 38 -0.391 -10.343 -14.201 1.00 33.54 O ATOM 295 CB ARG A 38 -3.057 -10.313 -12.438 1.00 54.21 C ATOM 296 CG ARG A 38 -4.427 -9.692 -12.216 1.00 21.22 C ATOM 297 CD ARG A 38 -4.479 -8.261 -12.726 1.00 54.24 C ATOM 298 NE ARG A 38 -3.794 -7.334 -11.830 1.00 25.32 N ATOM 299 CZ ARG A 38 -3.524 -6.072 -12.144 1.00 23.05 C ATOM 300 NH1 ARG A 38 -3.880 -5.588 -13.325 1.00 73.44 N ATOM 301 NH2 ARG A 38 -2.896 -5.291 -11.274 1.00 12.51 N ATOM 0 H ARG A 38 -4.448 -11.860 -13.762 1.00 43.42 H new ATOM 0 HA ARG A 38 -2.865 -9.716 -14.494 1.00 24.10 H new ATOM 0 HB2 ARG A 38 -2.985 -11.232 -11.856 1.00 54.21 H new ATOM 0 HB3 ARG A 38 -2.294 -9.634 -12.057 1.00 54.21 H new ATOM 0 HG2 ARG A 38 -5.185 -10.288 -12.724 1.00 21.22 H new ATOM 0 HG3 ARG A 38 -4.668 -9.710 -11.153 1.00 21.22 H new ATOM 0 HD2 ARG A 38 -4.023 -8.212 -13.715 1.00 54.24 H new ATOM 0 HD3 ARG A 38 -5.519 -7.954 -12.839 1.00 54.24 H new ATOM 0 HE ARG A 38 -3.507 -7.674 -10.912 1.00 25.32 H new ATOM 0 HH11 ARG A 38 -4.363 -6.185 -13.996 1.00 73.44 H new ATOM 0 HH12 ARG A 38 -3.671 -4.618 -13.563 1.00 73.44 H new ATOM 0 HH21 ARG A 38 -2.620 -5.660 -10.364 1.00 12.51 H new ATOM 0 HH22 ARG A 38 -2.689 -4.322 -11.516 1.00 12.51 H new ATOM 315 N GLY A 39 -1.157 -12.448 -13.990 1.00 63.51 N ATOM 316 CA GLY A 39 0.165 -13.034 -14.112 1.00 64.23 C ATOM 317 C GLY A 39 0.732 -13.471 -12.776 1.00 12.12 C ATOM 318 O GLY A 39 1.947 -13.592 -12.617 1.00 1.32 O ATOM 0 H GLY A 39 -1.914 -13.120 -13.862 1.00 63.51 H new ATOM 0 HA2 GLY A 39 0.118 -13.893 -14.781 1.00 64.23 H new ATOM 0 HA3 GLY A 39 0.839 -12.310 -14.570 1.00 64.23 H new ATOM 322 N THR A 40 -0.150 -13.707 -11.810 1.00 33.44 N ATOM 323 CA THR A 40 0.268 -14.130 -10.479 1.00 63.12 C ATOM 324 C THR A 40 -0.313 -15.495 -10.128 1.00 3.13 C ATOM 325 O THR A 40 -1.127 -16.045 -10.870 1.00 12.01 O ATOM 326 CB THR A 40 -0.159 -13.111 -9.406 1.00 24.33 C ATOM 327 OG1 THR A 40 0.445 -13.441 -8.150 1.00 33.23 O ATOM 328 CG2 THR A 40 -1.672 -13.085 -9.256 1.00 32.22 C ATOM 0 H THR A 40 -1.159 -13.612 -11.925 1.00 33.44 H new ATOM 0 HA THR A 40 1.356 -14.195 -10.495 1.00 63.12 H new ATOM 0 HB THR A 40 0.175 -12.123 -9.721 1.00 24.33 H new ATOM 0 HG1 THR A 40 1.382 -13.690 -8.293 1.00 33.23 H new ATOM 0 HG21 THR A 40 -1.950 -12.358 -8.493 1.00 32.22 H new ATOM 0 HG22 THR A 40 -2.127 -12.805 -10.206 1.00 32.22 H new ATOM 0 HG23 THR A 40 -2.025 -14.073 -8.961 1.00 32.22 H new ATOM 336 N THR A 41 0.110 -16.038 -8.990 1.00 63.14 N ATOM 337 CA THR A 41 -0.368 -17.339 -8.541 1.00 22.34 C ATOM 338 C THR A 41 -1.379 -17.193 -7.409 1.00 4.41 C ATOM 339 O THR A 41 -1.278 -16.281 -6.588 1.00 32.04 O ATOM 340 CB THR A 41 0.794 -18.231 -8.063 1.00 43.43 C ATOM 341 OG1 THR A 41 1.844 -17.420 -7.525 1.00 3.45 O ATOM 342 CG2 THR A 41 1.335 -19.074 -9.208 1.00 72.10 C ATOM 0 H THR A 41 0.783 -15.596 -8.363 1.00 63.14 H new ATOM 0 HA THR A 41 -0.850 -17.810 -9.397 1.00 22.34 H new ATOM 0 HB THR A 41 0.416 -18.898 -7.288 1.00 43.43 H new ATOM 0 HG1 THR A 41 2.578 -17.994 -7.222 1.00 3.45 H new ATOM 0 HG21 THR A 41 2.154 -19.695 -8.847 1.00 72.10 H new ATOM 0 HG22 THR A 41 0.541 -19.711 -9.598 1.00 72.10 H new ATOM 0 HG23 THR A 41 1.698 -18.420 -10.001 1.00 72.10 H new ATOM 350 N VAL A 42 -2.353 -18.096 -7.371 1.00 23.32 N ATOM 351 CA VAL A 42 -3.381 -18.068 -6.338 1.00 34.30 C ATOM 352 C VAL A 42 -2.762 -17.998 -4.947 1.00 3.11 C ATOM 353 O VAL A 42 -3.280 -17.321 -4.059 1.00 34.44 O ATOM 354 CB VAL A 42 -4.293 -19.307 -6.420 1.00 22.31 C ATOM 355 CG1 VAL A 42 -3.469 -20.583 -6.328 1.00 74.02 C ATOM 356 CG2 VAL A 42 -5.349 -19.265 -5.326 1.00 3.33 C ATOM 0 H VAL A 42 -2.452 -18.856 -8.044 1.00 23.32 H new ATOM 0 HA VAL A 42 -3.979 -17.173 -6.511 1.00 34.30 H new ATOM 0 HB VAL A 42 -4.801 -19.299 -7.384 1.00 22.31 H new ATOM 0 HG11 VAL A 42 -4.130 -21.448 -6.388 1.00 74.02 H new ATOM 0 HG12 VAL A 42 -2.754 -20.615 -7.151 1.00 74.02 H new ATOM 0 HG13 VAL A 42 -2.932 -20.602 -5.380 1.00 74.02 H new ATOM 0 HG21 VAL A 42 -5.984 -20.148 -5.399 1.00 3.33 H new ATOM 0 HG22 VAL A 42 -4.862 -19.248 -4.351 1.00 3.33 H new ATOM 0 HG23 VAL A 42 -5.958 -18.369 -5.443 1.00 3.33 H new ATOM 366 N ASP A 43 -1.649 -18.700 -4.765 1.00 31.43 N ATOM 367 CA ASP A 43 -0.957 -18.717 -3.481 1.00 44.35 C ATOM 368 C ASP A 43 -0.603 -17.301 -3.037 1.00 14.14 C ATOM 369 O ASP A 43 -0.832 -16.925 -1.887 1.00 14.21 O ATOM 370 CB ASP A 43 0.311 -19.567 -3.573 1.00 24.22 C ATOM 371 CG ASP A 43 0.972 -19.768 -2.223 1.00 43.23 C ATOM 372 OD1 ASP A 43 1.977 -19.079 -1.946 1.00 31.31 O ATOM 373 OD2 ASP A 43 0.485 -20.613 -1.444 1.00 53.20 O ATOM 0 H ASP A 43 -1.207 -19.265 -5.490 1.00 31.43 H new ATOM 0 HA ASP A 43 -1.626 -19.155 -2.740 1.00 44.35 H new ATOM 0 HB2 ASP A 43 0.064 -20.538 -4.001 1.00 24.22 H new ATOM 0 HB3 ASP A 43 1.017 -19.089 -4.252 1.00 24.22 H new ATOM 378 N VAL A 44 -0.043 -16.520 -3.955 1.00 10.12 N ATOM 379 CA VAL A 44 0.342 -15.145 -3.657 1.00 62.55 C ATOM 380 C VAL A 44 -0.884 -14.261 -3.462 1.00 32.22 C ATOM 381 O VAL A 44 -0.947 -13.469 -2.521 1.00 31.31 O ATOM 382 CB VAL A 44 1.216 -14.552 -4.779 1.00 34.31 C ATOM 383 CG1 VAL A 44 1.742 -13.183 -4.378 1.00 1.30 C ATOM 384 CG2 VAL A 44 2.361 -15.495 -5.117 1.00 11.14 C ATOM 0 H VAL A 44 0.154 -16.816 -4.911 1.00 10.12 H new ATOM 0 HA VAL A 44 0.918 -15.171 -2.732 1.00 62.55 H new ATOM 0 HB VAL A 44 0.601 -14.431 -5.670 1.00 34.31 H new ATOM 0 HG11 VAL A 44 2.357 -12.780 -5.182 1.00 1.30 H new ATOM 0 HG12 VAL A 44 0.904 -12.512 -4.191 1.00 1.30 H new ATOM 0 HG13 VAL A 44 2.343 -13.275 -3.473 1.00 1.30 H new ATOM 0 HG21 VAL A 44 2.968 -15.060 -5.911 1.00 11.14 H new ATOM 0 HG22 VAL A 44 2.978 -15.650 -4.232 1.00 11.14 H new ATOM 0 HG23 VAL A 44 1.958 -16.451 -5.450 1.00 11.14 H new ATOM 394 N ILE A 45 -1.857 -14.402 -4.356 1.00 1.10 N ATOM 395 CA ILE A 45 -3.083 -13.617 -4.280 1.00 44.25 C ATOM 396 C ILE A 45 -3.727 -13.735 -2.903 1.00 50.54 C ATOM 397 O ILE A 45 -4.173 -12.741 -2.330 1.00 32.42 O ATOM 398 CB ILE A 45 -4.100 -14.057 -5.350 1.00 43.41 C ATOM 399 CG1 ILE A 45 -3.494 -13.920 -6.748 1.00 44.33 C ATOM 400 CG2 ILE A 45 -5.376 -13.236 -5.237 1.00 45.52 C ATOM 401 CD1 ILE A 45 -4.283 -14.636 -7.822 1.00 2.02 C ATOM 0 H ILE A 45 -1.820 -15.052 -5.141 1.00 1.10 H new ATOM 0 HA ILE A 45 -2.805 -12.579 -4.460 1.00 44.25 H new ATOM 0 HB ILE A 45 -4.349 -15.105 -5.184 1.00 43.41 H new ATOM 0 HG12 ILE A 45 -3.425 -12.863 -7.003 1.00 44.33 H new ATOM 0 HG13 ILE A 45 -2.477 -14.311 -6.734 1.00 44.33 H new ATOM 0 HG21 ILE A 45 -6.085 -13.558 -6.000 1.00 45.52 H new ATOM 0 HG22 ILE A 45 -5.815 -13.380 -4.250 1.00 45.52 H new ATOM 0 HG23 ILE A 45 -5.144 -12.181 -5.381 1.00 45.52 H new ATOM 0 HD11 ILE A 45 -3.795 -14.496 -8.787 1.00 2.02 H new ATOM 0 HD12 ILE A 45 -4.330 -15.700 -7.591 1.00 2.02 H new ATOM 0 HD13 ILE A 45 -5.293 -14.229 -7.864 1.00 2.02 H new ATOM 413 N GLN A 46 -3.770 -14.955 -2.379 1.00 11.12 N ATOM 414 CA GLN A 46 -4.359 -15.202 -1.068 1.00 1.01 C ATOM 415 C GLN A 46 -3.420 -14.749 0.045 1.00 44.11 C ATOM 416 O GLN A 46 -3.852 -14.151 1.030 1.00 3.41 O ATOM 417 CB GLN A 46 -4.684 -16.688 -0.903 1.00 55.54 C ATOM 418 CG GLN A 46 -5.323 -17.026 0.434 1.00 23.01 C ATOM 419 CD GLN A 46 -5.420 -18.520 0.673 1.00 41.11 C ATOM 420 OE1 GLN A 46 -4.851 -19.046 1.630 1.00 2.51 O ATOM 421 NE2 GLN A 46 -6.144 -19.213 -0.198 1.00 63.12 N ATOM 0 H GLN A 46 -3.404 -15.787 -2.841 1.00 11.12 H new ATOM 0 HA GLN A 46 -5.281 -14.625 -0.998 1.00 1.01 H new ATOM 0 HB2 GLN A 46 -5.355 -16.996 -1.705 1.00 55.54 H new ATOM 0 HB3 GLN A 46 -3.767 -17.267 -1.015 1.00 55.54 H new ATOM 0 HG2 GLN A 46 -4.742 -16.571 1.236 1.00 23.01 H new ATOM 0 HG3 GLN A 46 -6.321 -16.590 0.476 1.00 23.01 H new ATOM 0 HE21 GLN A 46 -6.599 -18.736 -0.977 1.00 63.12 H new ATOM 0 HE22 GLN A 46 -6.246 -20.222 -0.088 1.00 63.12 H new ATOM 430 N SER A 47 -2.133 -15.039 -0.119 1.00 42.50 N ATOM 431 CA SER A 47 -1.133 -14.665 0.874 1.00 45.50 C ATOM 432 C SER A 47 -1.206 -13.172 1.183 1.00 22.45 C ATOM 433 O SER A 47 -1.065 -12.757 2.335 1.00 63.43 O ATOM 434 CB SER A 47 0.269 -15.026 0.378 1.00 10.22 C ATOM 435 OG SER A 47 0.715 -14.108 -0.605 1.00 13.52 O ATOM 0 H SER A 47 -1.759 -15.532 -0.930 1.00 42.50 H new ATOM 0 HA SER A 47 -1.341 -15.219 1.789 1.00 45.50 H new ATOM 0 HB2 SER A 47 0.965 -15.031 1.217 1.00 10.22 H new ATOM 0 HB3 SER A 47 0.263 -16.034 -0.037 1.00 10.22 H new ATOM 0 HG SER A 47 -0.014 -13.921 -1.232 1.00 13.52 H new ATOM 441 N LEU A 48 -1.427 -12.370 0.148 1.00 34.21 N ATOM 442 CA LEU A 48 -1.520 -10.923 0.307 1.00 21.05 C ATOM 443 C LEU A 48 -2.755 -10.542 1.117 1.00 32.21 C ATOM 444 O LEU A 48 -2.788 -9.496 1.763 1.00 4.30 O ATOM 445 CB LEU A 48 -1.563 -10.241 -1.061 1.00 60.22 C ATOM 446 CG LEU A 48 -0.211 -9.850 -1.659 1.00 70.32 C ATOM 447 CD1 LEU A 48 -0.382 -9.356 -3.087 1.00 41.21 C ATOM 448 CD2 LEU A 48 0.464 -8.789 -0.803 1.00 23.34 C ATOM 0 H LEU A 48 -1.545 -12.697 -0.811 1.00 34.21 H new ATOM 0 HA LEU A 48 -0.636 -10.585 0.847 1.00 21.05 H new ATOM 0 HB2 LEU A 48 -2.068 -10.907 -1.761 1.00 60.22 H new ATOM 0 HB3 LEU A 48 -2.174 -9.342 -0.978 1.00 60.22 H new ATOM 0 HG LEU A 48 0.426 -10.734 -1.676 1.00 70.32 H new ATOM 0 HD11 LEU A 48 0.590 -9.082 -3.496 1.00 41.21 H new ATOM 0 HD12 LEU A 48 -0.822 -10.146 -3.695 1.00 41.21 H new ATOM 0 HD13 LEU A 48 -1.037 -8.485 -3.095 1.00 41.21 H new ATOM 0 HD21 LEU A 48 1.425 -8.523 -1.244 1.00 23.34 H new ATOM 0 HD22 LEU A 48 -0.170 -7.904 -0.754 1.00 23.34 H new ATOM 0 HD23 LEU A 48 0.622 -9.179 0.203 1.00 23.34 H new ATOM 460 N ASN A 49 -3.769 -11.401 1.079 1.00 52.52 N ATOM 461 CA ASN A 49 -5.007 -11.155 1.811 1.00 44.25 C ATOM 462 C ASN A 49 -5.298 -12.293 2.784 1.00 75.14 C ATOM 463 O ASN A 49 -6.189 -13.115 2.567 1.00 15.33 O ATOM 464 CB ASN A 49 -6.175 -10.989 0.837 1.00 71.13 C ATOM 465 CG ASN A 49 -5.924 -9.899 -0.187 1.00 53.20 C ATOM 466 OD1 ASN A 49 -6.311 -8.747 0.009 1.00 2.45 O ATOM 467 ND2 ASN A 49 -5.274 -10.259 -1.288 1.00 33.04 N ATOM 0 H ASN A 49 -3.758 -12.273 0.550 1.00 52.52 H new ATOM 0 HA ASN A 49 -4.886 -10.235 2.382 1.00 44.25 H new ATOM 0 HB2 ASN A 49 -6.352 -11.933 0.322 1.00 71.13 H new ATOM 0 HB3 ASN A 49 -7.081 -10.756 1.397 1.00 71.13 H new ATOM 0 HD21 ASN A 49 -5.077 -9.569 -2.013 1.00 33.04 H new ATOM 0 HD22 ASN A 49 -4.972 -11.226 -1.409 1.00 33.04 H new ATOM 474 N PRO A 50 -4.531 -12.344 3.882 1.00 3.22 N ATOM 475 CA PRO A 50 -4.689 -13.376 4.911 1.00 5.23 C ATOM 476 C PRO A 50 -5.981 -13.212 5.703 1.00 33.01 C ATOM 477 O PRO A 50 -6.492 -14.170 6.281 1.00 33.32 O ATOM 478 CB PRO A 50 -3.475 -13.160 5.819 1.00 62.33 C ATOM 479 CG PRO A 50 -3.112 -11.727 5.632 1.00 20.53 C ATOM 480 CD PRO A 50 -3.450 -11.397 4.205 1.00 61.12 C ATOM 0 HA PRO A 50 -4.745 -14.376 4.480 1.00 5.23 H new ATOM 0 HB2 PRO A 50 -3.716 -13.375 6.860 1.00 62.33 H new ATOM 0 HB3 PRO A 50 -2.651 -13.817 5.541 1.00 62.33 H new ATOM 0 HG2 PRO A 50 -3.667 -11.091 6.322 1.00 20.53 H new ATOM 0 HG3 PRO A 50 -2.053 -11.564 5.830 1.00 20.53 H new ATOM 0 HD2 PRO A 50 -3.777 -10.363 4.098 1.00 61.12 H new ATOM 0 HD3 PRO A 50 -2.591 -11.529 3.548 1.00 61.12 H new ATOM 488 N GLY A 51 -6.506 -11.991 5.725 1.00 53.54 N ATOM 489 CA GLY A 51 -7.736 -11.724 6.448 1.00 24.14 C ATOM 490 C GLY A 51 -8.924 -12.463 5.865 1.00 42.54 C ATOM 491 O GLY A 51 -9.797 -12.926 6.598 1.00 54.02 O ATOM 0 H GLY A 51 -6.101 -11.181 5.255 1.00 53.54 H new ATOM 0 HA2 GLY A 51 -7.610 -12.012 7.492 1.00 24.14 H new ATOM 0 HA3 GLY A 51 -7.936 -10.653 6.435 1.00 24.14 H new ATOM 495 N VAL A 52 -8.958 -12.571 4.540 1.00 34.52 N ATOM 496 CA VAL A 52 -10.049 -13.258 3.858 1.00 63.21 C ATOM 497 C VAL A 52 -9.645 -14.674 3.463 1.00 65.03 C ATOM 498 O VAL A 52 -8.470 -14.951 3.221 1.00 63.24 O ATOM 499 CB VAL A 52 -10.493 -12.492 2.598 1.00 60.24 C ATOM 500 CG1 VAL A 52 -11.008 -11.110 2.967 1.00 54.42 C ATOM 501 CG2 VAL A 52 -9.347 -12.395 1.602 1.00 3.33 C ATOM 0 H VAL A 52 -8.244 -12.192 3.918 1.00 34.52 H new ATOM 0 HA VAL A 52 -10.882 -13.304 4.559 1.00 63.21 H new ATOM 0 HB VAL A 52 -11.307 -13.043 2.127 1.00 60.24 H new ATOM 0 HG11 VAL A 52 -11.317 -10.584 2.064 1.00 54.42 H new ATOM 0 HG12 VAL A 52 -11.860 -11.207 3.640 1.00 54.42 H new ATOM 0 HG13 VAL A 52 -10.217 -10.547 3.462 1.00 54.42 H new ATOM 0 HG21 VAL A 52 -9.679 -11.851 0.718 1.00 3.33 H new ATOM 0 HG22 VAL A 52 -8.510 -11.868 2.060 1.00 3.33 H new ATOM 0 HG23 VAL A 52 -9.030 -13.397 1.313 1.00 3.33 H new ATOM 511 N VAL A 53 -10.626 -15.568 3.399 1.00 54.22 N ATOM 512 CA VAL A 53 -10.374 -16.956 3.031 1.00 1.11 C ATOM 513 C VAL A 53 -11.103 -17.325 1.744 1.00 0.11 C ATOM 514 O VAL A 53 -12.105 -16.714 1.372 1.00 44.44 O ATOM 515 CB VAL A 53 -10.810 -17.921 4.150 1.00 45.03 C ATOM 516 CG1 VAL A 53 -9.783 -17.935 5.273 1.00 75.25 C ATOM 517 CG2 VAL A 53 -12.184 -17.538 4.677 1.00 31.54 C ATOM 0 H VAL A 53 -11.604 -15.356 3.597 1.00 54.22 H new ATOM 0 HA VAL A 53 -9.299 -17.052 2.876 1.00 1.11 H new ATOM 0 HB VAL A 53 -10.873 -18.927 3.735 1.00 45.03 H new ATOM 0 HG11 VAL A 53 -10.108 -18.622 6.054 1.00 75.25 H new ATOM 0 HG12 VAL A 53 -8.820 -18.261 4.881 1.00 75.25 H new ATOM 0 HG13 VAL A 53 -9.685 -16.932 5.689 1.00 75.25 H new ATOM 0 HG21 VAL A 53 -12.477 -18.230 5.467 1.00 31.54 H new ATOM 0 HG22 VAL A 53 -12.151 -16.524 5.076 1.00 31.54 H new ATOM 0 HG23 VAL A 53 -12.911 -17.585 3.866 1.00 31.54 H new ATOM 527 N PRO A 54 -10.591 -18.350 1.047 1.00 45.32 N ATOM 528 CA PRO A 54 -11.178 -18.825 -0.210 1.00 1.35 C ATOM 529 C PRO A 54 -12.522 -19.513 0.003 1.00 62.33 C ATOM 530 O PRO A 54 -13.381 -19.506 -0.879 1.00 74.22 O ATOM 531 CB PRO A 54 -10.142 -19.824 -0.730 1.00 45.43 C ATOM 532 CG PRO A 54 -9.424 -20.294 0.487 1.00 21.34 C ATOM 533 CD PRO A 54 -9.399 -19.124 1.431 1.00 24.25 C ATOM 0 HA PRO A 54 -11.384 -18.006 -0.900 1.00 1.35 H new ATOM 0 HB2 PRO A 54 -10.619 -20.653 -1.253 1.00 45.43 H new ATOM 0 HB3 PRO A 54 -9.458 -19.353 -1.436 1.00 45.43 H new ATOM 0 HG2 PRO A 54 -9.934 -21.147 0.936 1.00 21.34 H new ATOM 0 HG3 PRO A 54 -8.413 -20.620 0.242 1.00 21.34 H new ATOM 0 HD2 PRO A 54 -9.447 -19.446 2.471 1.00 24.25 H new ATOM 0 HD3 PRO A 54 -8.487 -18.538 1.320 1.00 24.25 H new ATOM 541 N THR A 55 -12.698 -20.108 1.179 1.00 41.13 N ATOM 542 CA THR A 55 -13.937 -20.802 1.506 1.00 0.44 C ATOM 543 C THR A 55 -15.083 -19.816 1.703 1.00 74.33 C ATOM 544 O THR A 55 -16.191 -20.033 1.211 1.00 12.43 O ATOM 545 CB THR A 55 -13.784 -21.654 2.780 1.00 3.34 C ATOM 546 OG1 THR A 55 -12.567 -21.313 3.454 1.00 21.11 O ATOM 547 CG2 THR A 55 -13.784 -23.137 2.443 1.00 52.04 C ATOM 0 H THR A 55 -11.998 -20.123 1.921 1.00 41.13 H new ATOM 0 HA THR A 55 -14.164 -21.457 0.665 1.00 0.44 H new ATOM 0 HB THR A 55 -14.632 -21.446 3.433 1.00 3.34 H new ATOM 0 HG1 THR A 55 -12.478 -21.858 4.264 1.00 21.11 H new ATOM 0 HG21 THR A 55 -13.675 -23.718 3.359 1.00 52.04 H new ATOM 0 HG22 THR A 55 -14.723 -23.400 1.956 1.00 52.04 H new ATOM 0 HG23 THR A 55 -12.954 -23.358 1.772 1.00 52.04 H new ATOM 555 N ARG A 56 -14.810 -18.733 2.423 1.00 31.52 N ATOM 556 CA ARG A 56 -15.820 -17.715 2.684 1.00 3.25 C ATOM 557 C ARG A 56 -15.664 -16.537 1.727 1.00 11.21 C ATOM 558 O ARG A 56 -15.715 -15.377 2.139 1.00 23.11 O ATOM 559 CB ARG A 56 -15.720 -17.227 4.131 1.00 50.31 C ATOM 560 CG ARG A 56 -15.633 -18.352 5.149 1.00 63.22 C ATOM 561 CD ARG A 56 -16.335 -17.985 6.447 1.00 61.13 C ATOM 562 NE ARG A 56 -15.751 -18.669 7.597 1.00 21.14 N ATOM 563 CZ ARG A 56 -15.891 -19.970 7.828 1.00 43.21 C ATOM 564 NH1 ARG A 56 -16.591 -20.723 6.991 1.00 22.33 N ATOM 565 NH2 ARG A 56 -15.329 -20.519 8.897 1.00 21.41 N ATOM 0 H ARG A 56 -13.898 -18.538 2.836 1.00 31.52 H new ATOM 0 HA ARG A 56 -16.801 -18.163 2.525 1.00 3.25 H new ATOM 0 HB2 ARG A 56 -14.841 -16.590 4.231 1.00 50.31 H new ATOM 0 HB3 ARG A 56 -16.589 -16.609 4.358 1.00 50.31 H new ATOM 0 HG2 ARG A 56 -16.082 -19.255 4.734 1.00 63.22 H new ATOM 0 HG3 ARG A 56 -14.587 -18.580 5.352 1.00 63.22 H new ATOM 0 HD2 ARG A 56 -16.277 -16.907 6.598 1.00 61.13 H new ATOM 0 HD3 ARG A 56 -17.392 -18.240 6.372 1.00 61.13 H new ATOM 0 HE ARG A 56 -15.205 -18.118 8.260 1.00 21.14 H new ATOM 0 HH11 ARG A 56 -17.023 -20.304 6.168 1.00 22.33 H new ATOM 0 HH12 ARG A 56 -16.697 -21.721 7.170 1.00 22.33 H new ATOM 0 HH21 ARG A 56 -14.789 -19.942 9.542 1.00 21.41 H new ATOM 0 HH22 ARG A 56 -15.437 -21.518 9.074 1.00 21.41 H new ATOM 579 N LEU A 57 -15.474 -16.842 0.448 1.00 11.12 N ATOM 580 CA LEU A 57 -15.310 -15.809 -0.569 1.00 14.34 C ATOM 581 C LEU A 57 -16.651 -15.452 -1.203 1.00 2.21 C ATOM 582 O LEU A 57 -17.368 -16.324 -1.692 1.00 42.05 O ATOM 583 CB LEU A 57 -14.332 -16.277 -1.647 1.00 24.22 C ATOM 584 CG LEU A 57 -14.045 -15.281 -2.771 1.00 63.42 C ATOM 585 CD1 LEU A 57 -13.306 -14.066 -2.232 1.00 63.35 C ATOM 586 CD2 LEU A 57 -13.244 -15.946 -3.881 1.00 25.40 C ATOM 0 H LEU A 57 -15.430 -17.796 0.091 1.00 11.12 H new ATOM 0 HA LEU A 57 -14.909 -14.918 -0.086 1.00 14.34 H new ATOM 0 HB2 LEU A 57 -13.388 -16.534 -1.166 1.00 24.22 H new ATOM 0 HB3 LEU A 57 -14.723 -17.193 -2.091 1.00 24.22 H new ATOM 0 HG LEU A 57 -14.996 -14.947 -3.186 1.00 63.42 H new ATOM 0 HD11 LEU A 57 -13.110 -13.368 -3.046 1.00 63.35 H new ATOM 0 HD12 LEU A 57 -13.916 -13.576 -1.473 1.00 63.35 H new ATOM 0 HD13 LEU A 57 -12.361 -14.382 -1.790 1.00 63.35 H new ATOM 0 HD21 LEU A 57 -13.049 -15.222 -4.673 1.00 25.40 H new ATOM 0 HD22 LEU A 57 -12.298 -16.309 -3.480 1.00 25.40 H new ATOM 0 HD23 LEU A 57 -13.811 -16.784 -4.287 1.00 25.40 H new ATOM 598 N GLN A 58 -16.981 -14.164 -1.192 1.00 23.32 N ATOM 599 CA GLN A 58 -18.235 -13.693 -1.768 1.00 5.53 C ATOM 600 C GLN A 58 -17.977 -12.660 -2.861 1.00 33.53 C ATOM 601 O GLN A 58 -16.875 -12.125 -2.976 1.00 42.12 O ATOM 602 CB GLN A 58 -19.125 -13.090 -0.680 1.00 2.53 C ATOM 603 CG GLN A 58 -18.420 -12.048 0.175 1.00 75.30 C ATOM 604 CD GLN A 58 -19.372 -11.304 1.091 1.00 72.30 C ATOM 605 OE1 GLN A 58 -20.474 -10.929 0.688 1.00 22.43 O ATOM 606 NE2 GLN A 58 -18.952 -11.087 2.331 1.00 5.35 N ATOM 0 H GLN A 58 -16.398 -13.429 -0.791 1.00 23.32 H new ATOM 0 HA GLN A 58 -18.745 -14.547 -2.213 1.00 5.53 H new ATOM 0 HB2 GLN A 58 -19.998 -12.634 -1.147 1.00 2.53 H new ATOM 0 HB3 GLN A 58 -19.490 -13.890 -0.036 1.00 2.53 H new ATOM 0 HG2 GLN A 58 -17.651 -12.535 0.775 1.00 75.30 H new ATOM 0 HG3 GLN A 58 -17.913 -11.334 -0.474 1.00 75.30 H new ATOM 0 HE21 GLN A 58 -18.031 -11.415 2.622 1.00 5.35 H new ATOM 0 HE22 GLN A 58 -19.550 -10.592 2.993 1.00 5.35 H new ATOM 615 N VAL A 59 -19.002 -12.386 -3.662 1.00 11.14 N ATOM 616 CA VAL A 59 -18.887 -11.417 -4.745 1.00 73.33 C ATOM 617 C VAL A 59 -18.973 -9.990 -4.218 1.00 13.43 C ATOM 618 O VAL A 59 -19.747 -9.699 -3.307 1.00 14.22 O ATOM 619 CB VAL A 59 -19.985 -11.628 -5.805 1.00 62.32 C ATOM 620 CG1 VAL A 59 -19.947 -13.053 -6.337 1.00 44.34 C ATOM 621 CG2 VAL A 59 -21.353 -11.303 -5.226 1.00 74.13 C ATOM 0 H VAL A 59 -19.921 -12.821 -3.581 1.00 11.14 H new ATOM 0 HA VAL A 59 -17.912 -11.572 -5.206 1.00 73.33 H new ATOM 0 HB VAL A 59 -19.797 -10.950 -6.637 1.00 62.32 H new ATOM 0 HG11 VAL A 59 -20.730 -13.183 -7.084 1.00 44.34 H new ATOM 0 HG12 VAL A 59 -18.975 -13.246 -6.792 1.00 44.34 H new ATOM 0 HG13 VAL A 59 -20.109 -13.752 -5.517 1.00 44.34 H new ATOM 0 HG21 VAL A 59 -22.117 -11.457 -5.988 1.00 74.13 H new ATOM 0 HG22 VAL A 59 -21.552 -11.955 -4.375 1.00 74.13 H new ATOM 0 HG23 VAL A 59 -21.372 -10.263 -4.899 1.00 74.13 H new ATOM 631 N GLY A 60 -18.172 -9.101 -4.797 1.00 51.25 N ATOM 632 CA GLY A 60 -18.173 -7.713 -4.373 1.00 32.01 C ATOM 633 C GLY A 60 -17.279 -7.473 -3.173 1.00 64.10 C ATOM 634 O GLY A 60 -17.697 -6.858 -2.193 1.00 0.21 O ATOM 0 H GLY A 60 -17.522 -9.317 -5.553 1.00 51.25 H new ATOM 0 HA2 GLY A 60 -17.843 -7.084 -5.200 1.00 32.01 H new ATOM 0 HA3 GLY A 60 -19.192 -7.411 -4.129 1.00 32.01 H new ATOM 638 N GLN A 61 -16.045 -7.961 -3.250 1.00 22.54 N ATOM 639 CA GLN A 61 -15.090 -7.798 -2.160 1.00 32.54 C ATOM 640 C GLN A 61 -13.747 -7.301 -2.682 1.00 42.35 C ATOM 641 O GLN A 61 -13.161 -7.897 -3.586 1.00 23.52 O ATOM 642 CB GLN A 61 -14.903 -9.122 -1.416 1.00 3.35 C ATOM 643 CG GLN A 61 -13.991 -9.014 -0.204 1.00 33.43 C ATOM 644 CD GLN A 61 -13.940 -10.297 0.603 1.00 2.22 C ATOM 645 OE1 GLN A 61 -14.367 -10.335 1.757 1.00 31.15 O ATOM 646 NE2 GLN A 61 -13.415 -11.356 -0.001 1.00 72.33 N ATOM 0 H GLN A 61 -15.683 -8.472 -4.055 1.00 22.54 H new ATOM 0 HA GLN A 61 -15.488 -7.054 -1.470 1.00 32.54 H new ATOM 0 HB2 GLN A 61 -15.878 -9.490 -1.096 1.00 3.35 H new ATOM 0 HB3 GLN A 61 -14.493 -9.861 -2.104 1.00 3.35 H new ATOM 0 HG2 GLN A 61 -12.984 -8.756 -0.533 1.00 33.43 H new ATOM 0 HG3 GLN A 61 -14.336 -8.201 0.435 1.00 33.43 H new ATOM 0 HE21 GLN A 61 -13.073 -11.279 -0.959 1.00 72.33 H new ATOM 0 HE22 GLN A 61 -13.353 -12.246 0.493 1.00 72.33 H new ATOM 655 N VAL A 62 -13.264 -6.203 -2.109 1.00 21.12 N ATOM 656 CA VAL A 62 -11.989 -5.625 -2.516 1.00 61.14 C ATOM 657 C VAL A 62 -10.823 -6.330 -1.833 1.00 45.21 C ATOM 658 O VAL A 62 -10.949 -6.812 -0.707 1.00 73.33 O ATOM 659 CB VAL A 62 -11.926 -4.120 -2.193 1.00 62.42 C ATOM 660 CG1 VAL A 62 -11.952 -3.896 -0.689 1.00 45.31 C ATOM 661 CG2 VAL A 62 -10.686 -3.494 -2.813 1.00 63.30 C ATOM 0 H VAL A 62 -13.737 -5.696 -1.361 1.00 21.12 H new ATOM 0 HA VAL A 62 -11.910 -5.761 -3.595 1.00 61.14 H new ATOM 0 HB VAL A 62 -12.803 -3.636 -2.623 1.00 62.42 H new ATOM 0 HG11 VAL A 62 -11.907 -2.827 -0.479 1.00 45.31 H new ATOM 0 HG12 VAL A 62 -12.872 -4.308 -0.276 1.00 45.31 H new ATOM 0 HG13 VAL A 62 -11.095 -4.392 -0.232 1.00 45.31 H new ATOM 0 HG21 VAL A 62 -10.657 -2.431 -2.575 1.00 63.30 H new ATOM 0 HG22 VAL A 62 -9.795 -3.979 -2.414 1.00 63.30 H new ATOM 0 HG23 VAL A 62 -10.716 -3.623 -3.895 1.00 63.30 H new ATOM 671 N ILE A 63 -9.687 -6.385 -2.521 1.00 21.13 N ATOM 672 CA ILE A 63 -8.497 -7.030 -1.979 1.00 50.41 C ATOM 673 C ILE A 63 -7.227 -6.389 -2.528 1.00 2.33 C ATOM 674 O ILE A 63 -7.285 -5.478 -3.353 1.00 74.52 O ATOM 675 CB ILE A 63 -8.478 -8.536 -2.299 1.00 21.03 C ATOM 676 CG1 ILE A 63 -8.541 -8.760 -3.811 1.00 44.51 C ATOM 677 CG2 ILE A 63 -9.635 -9.239 -1.605 1.00 72.34 C ATOM 678 CD1 ILE A 63 -7.998 -10.103 -4.246 1.00 52.24 C ATOM 0 H ILE A 63 -9.566 -5.991 -3.454 1.00 21.13 H new ATOM 0 HA ILE A 63 -8.530 -6.897 -0.898 1.00 50.41 H new ATOM 0 HB ILE A 63 -7.545 -8.960 -1.927 1.00 21.03 H new ATOM 0 HG12 ILE A 63 -9.576 -8.672 -4.140 1.00 44.51 H new ATOM 0 HG13 ILE A 63 -7.979 -7.971 -4.311 1.00 44.51 H new ATOM 0 HG21 ILE A 63 -9.608 -10.303 -1.841 1.00 72.34 H new ATOM 0 HG22 ILE A 63 -9.549 -9.104 -0.527 1.00 72.34 H new ATOM 0 HG23 ILE A 63 -10.578 -8.815 -1.950 1.00 72.34 H new ATOM 0 HD11 ILE A 63 -8.074 -10.193 -5.330 1.00 52.24 H new ATOM 0 HD12 ILE A 63 -6.953 -10.187 -3.948 1.00 52.24 H new ATOM 0 HD13 ILE A 63 -8.575 -10.899 -3.775 1.00 52.24 H new ATOM 690 N ASN A 64 -6.079 -6.872 -2.064 1.00 62.10 N ATOM 691 CA ASN A 64 -4.793 -6.347 -2.509 1.00 70.33 C ATOM 692 C ASN A 64 -4.124 -7.307 -3.489 1.00 3.51 C ATOM 693 O ASN A 64 -4.203 -8.525 -3.333 1.00 62.24 O ATOM 694 CB ASN A 64 -3.875 -6.103 -1.310 1.00 33.03 C ATOM 695 CG ASN A 64 -4.050 -4.716 -0.721 1.00 64.33 C ATOM 696 OD1 ASN A 64 -3.455 -3.749 -1.197 1.00 10.22 O ATOM 697 ND2 ASN A 64 -4.868 -4.614 0.319 1.00 12.13 N ATOM 0 H ASN A 64 -6.013 -7.626 -1.380 1.00 62.10 H new ATOM 0 HA ASN A 64 -4.972 -5.400 -3.019 1.00 70.33 H new ATOM 0 HB2 ASN A 64 -4.079 -6.849 -0.542 1.00 33.03 H new ATOM 0 HB3 ASN A 64 -2.838 -6.236 -1.617 1.00 33.03 H new ATOM 0 HD21 ASN A 64 -5.025 -3.706 0.757 1.00 12.13 H new ATOM 0 HD22 ASN A 64 -5.340 -5.443 0.680 1.00 12.13 H new ATOM 704 N VAL A 65 -3.464 -6.748 -4.498 1.00 42.35 N ATOM 705 CA VAL A 65 -2.779 -7.553 -5.503 1.00 2.42 C ATOM 706 C VAL A 65 -1.467 -6.902 -5.927 1.00 60.12 C ATOM 707 O VAL A 65 -1.279 -5.691 -5.809 1.00 22.13 O ATOM 708 CB VAL A 65 -3.660 -7.765 -6.748 1.00 70.31 C ATOM 709 CG1 VAL A 65 -4.713 -8.831 -6.482 1.00 3.52 C ATOM 710 CG2 VAL A 65 -4.309 -6.456 -7.171 1.00 33.23 C ATOM 0 H VAL A 65 -3.389 -5.741 -4.641 1.00 42.35 H new ATOM 0 HA VAL A 65 -2.570 -8.520 -5.046 1.00 2.42 H new ATOM 0 HB VAL A 65 -3.027 -8.110 -7.565 1.00 70.31 H new ATOM 0 HG11 VAL A 65 -5.326 -8.967 -7.373 1.00 3.52 H new ATOM 0 HG12 VAL A 65 -4.223 -9.772 -6.231 1.00 3.52 H new ATOM 0 HG13 VAL A 65 -5.345 -8.519 -5.651 1.00 3.52 H new ATOM 0 HG21 VAL A 65 -4.928 -6.625 -8.052 1.00 33.23 H new ATOM 0 HG22 VAL A 65 -4.930 -6.078 -6.359 1.00 33.23 H new ATOM 0 HG23 VAL A 65 -3.535 -5.725 -7.406 1.00 33.23 H new ATOM 720 N PRO A 66 -0.536 -7.724 -6.435 1.00 12.32 N ATOM 721 CA PRO A 66 0.775 -7.250 -6.889 1.00 31.44 C ATOM 722 C PRO A 66 0.681 -6.413 -8.159 1.00 52.42 C ATOM 723 O PRO A 66 0.287 -6.909 -9.215 1.00 21.40 O ATOM 724 CB PRO A 66 1.546 -8.545 -7.158 1.00 32.24 C ATOM 725 CG PRO A 66 0.494 -9.559 -7.448 1.00 33.23 C ATOM 726 CD PRO A 66 -0.692 -9.178 -6.605 1.00 52.04 C ATOM 0 HA PRO A 66 1.250 -6.599 -6.155 1.00 31.44 H new ATOM 0 HB2 PRO A 66 2.229 -8.431 -8.000 1.00 32.24 H new ATOM 0 HB3 PRO A 66 2.147 -8.834 -6.296 1.00 32.24 H new ATOM 0 HG2 PRO A 66 0.236 -9.561 -8.507 1.00 33.23 H new ATOM 0 HG3 PRO A 66 0.841 -10.563 -7.202 1.00 33.23 H new ATOM 0 HD2 PRO A 66 -1.632 -9.426 -7.098 1.00 52.04 H new ATOM 0 HD3 PRO A 66 -0.688 -9.697 -5.647 1.00 52.04 H new ATOM 734 N CYS A 67 1.045 -5.139 -8.051 1.00 60.31 N ATOM 735 CA CYS A 67 1.002 -4.232 -9.191 1.00 50.32 C ATOM 736 C CYS A 67 2.213 -4.438 -10.096 1.00 40.45 C ATOM 737 O CYS A 67 3.301 -3.935 -9.817 1.00 44.52 O ATOM 738 CB CYS A 67 0.951 -2.780 -8.712 1.00 53.41 C ATOM 739 SG CYS A 67 0.104 -1.647 -9.861 1.00 31.14 S ATOM 0 H CYS A 67 1.373 -4.712 -7.185 1.00 60.31 H new ATOM 0 HA CYS A 67 0.101 -4.451 -9.764 1.00 50.32 H new ATOM 0 HB2 CYS A 67 0.447 -2.745 -7.746 1.00 53.41 H new ATOM 0 HB3 CYS A 67 1.969 -2.425 -8.553 1.00 53.41 H new