USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 305 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.297 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.066) USER MOD Single : A 29 GLN :FLIP amide:sc= -0.0517 F(o=-3.1!,f=-0.052) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.406 X(o=-0.41,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.835 3.466 -8.207 1.00 33.10 N ATOM 2 CA GLY A 1 3.341 2.290 -8.900 1.00 41.31 C ATOM 3 C GLY A 1 3.175 2.522 -10.389 1.00 11.22 C ATOM 4 O GLY A 1 4.157 2.683 -11.114 1.00 62.40 O ATOM 0 H1 GLY A 1 3.931 3.256 -7.193 1.00 33.10 H new ATOM 0 H2 GLY A 1 4.762 3.734 -8.595 1.00 33.10 H new ATOM 0 H3 GLY A 1 3.166 4.252 -8.336 1.00 33.10 H new ATOM 0 HA2 GLY A 1 4.030 1.461 -8.739 1.00 41.31 H new ATOM 0 HA3 GLY A 1 2.383 1.996 -8.472 1.00 41.31 H new ATOM 8 N THR A 2 1.927 2.539 -10.848 1.00 63.51 N ATOM 9 CA THR A 2 1.635 2.749 -12.260 1.00 45.33 C ATOM 10 C THR A 2 2.160 1.596 -13.108 1.00 45.43 C ATOM 11 O THR A 2 2.240 1.700 -14.332 1.00 43.23 O ATOM 12 CB THR A 2 2.249 4.067 -12.770 1.00 54.21 C ATOM 13 OG1 THR A 2 2.445 4.971 -11.677 1.00 42.10 O ATOM 14 CG2 THR A 2 1.351 4.714 -13.814 1.00 74.41 C ATOM 0 H THR A 2 1.102 2.410 -10.262 1.00 63.51 H new ATOM 0 HA THR A 2 0.550 2.801 -12.354 1.00 45.33 H new ATOM 0 HB THR A 2 3.210 3.840 -13.231 1.00 54.21 H new ATOM 0 HG1 THR A 2 2.837 5.806 -12.009 1.00 42.10 H new ATOM 0 HG21 THR A 2 1.805 5.643 -14.159 1.00 74.41 H new ATOM 0 HG22 THR A 2 1.227 4.035 -14.658 1.00 74.41 H new ATOM 0 HG23 THR A 2 0.377 4.928 -13.374 1.00 74.41 H new ATOM 22 N TRP A 3 2.516 0.499 -12.451 1.00 24.05 N ATOM 23 CA TRP A 3 3.033 -0.674 -13.145 1.00 64.55 C ATOM 24 C TRP A 3 1.908 -1.441 -13.832 1.00 11.43 C ATOM 25 O TRP A 3 2.106 -2.036 -14.891 1.00 31.11 O ATOM 26 CB TRP A 3 3.767 -1.591 -12.165 1.00 62.02 C ATOM 27 CG TRP A 3 5.156 -1.127 -11.844 1.00 70.55 C ATOM 28 CD1 TRP A 3 5.654 -0.825 -10.609 1.00 65.44 C ATOM 29 CD2 TRP A 3 6.223 -0.912 -12.774 1.00 4.50 C ATOM 30 NE1 TRP A 3 6.968 -0.435 -10.715 1.00 54.42 N ATOM 31 CE2 TRP A 3 7.341 -0.480 -12.032 1.00 55.24 C ATOM 32 CE3 TRP A 3 6.345 -1.043 -14.160 1.00 11.21 C ATOM 33 CZ2 TRP A 3 8.560 -0.178 -12.632 1.00 63.22 C ATOM 34 CZ3 TRP A 3 7.556 -0.743 -14.754 1.00 1.24 C ATOM 35 CH2 TRP A 3 8.651 -0.315 -13.991 1.00 30.53 C ATOM 0 H TRP A 3 2.456 0.397 -11.438 1.00 24.05 H new ATOM 0 HA TRP A 3 3.734 -0.333 -13.907 1.00 64.55 H new ATOM 0 HB2 TRP A 3 3.192 -1.659 -11.242 1.00 62.02 H new ATOM 0 HB3 TRP A 3 3.815 -2.596 -12.585 1.00 62.02 H new ATOM 0 HD1 TRP A 3 5.098 -0.884 -9.685 1.00 65.44 H new ATOM 0 HE1 TRP A 3 7.568 -0.157 -9.938 1.00 54.42 H new ATOM 0 HE3 TRP A 3 5.507 -1.373 -14.756 1.00 11.21 H new ATOM 0 HZ2 TRP A 3 9.405 0.153 -12.046 1.00 63.22 H new ATOM 0 HZ3 TRP A 3 7.661 -0.840 -15.825 1.00 1.24 H new ATOM 0 HH2 TRP A 3 9.585 -0.089 -14.485 1.00 30.53 H new ATOM 46 N ASP A 4 0.728 -1.421 -13.222 1.00 73.33 N ATOM 47 CA ASP A 4 -0.430 -2.114 -13.776 1.00 52.41 C ATOM 48 C ASP A 4 -0.198 -3.621 -13.807 1.00 35.10 C ATOM 49 O ASP A 4 -0.924 -4.357 -14.476 1.00 61.02 O ATOM 50 CB ASP A 4 -0.731 -1.602 -15.186 1.00 23.30 C ATOM 51 CG ASP A 4 -2.169 -1.849 -15.597 1.00 11.42 C ATOM 52 OD1 ASP A 4 -3.010 -2.084 -14.703 1.00 43.14 O ATOM 53 OD2 ASP A 4 -2.454 -1.805 -16.812 1.00 34.15 O ATOM 0 H ASP A 4 0.548 -0.933 -12.345 1.00 73.33 H new ATOM 0 HA ASP A 4 -1.286 -1.910 -13.133 1.00 52.41 H new ATOM 0 HB2 ASP A 4 -0.521 -0.534 -15.234 1.00 23.30 H new ATOM 0 HB3 ASP A 4 -0.064 -2.090 -15.897 1.00 23.30 H new ATOM 58 N ASP A 5 0.817 -4.073 -13.080 1.00 30.34 N ATOM 59 CA ASP A 5 1.145 -5.493 -13.023 1.00 73.25 C ATOM 60 C ASP A 5 0.217 -6.227 -12.060 1.00 70.34 C ATOM 61 O ASP A 5 0.185 -7.458 -12.031 1.00 11.10 O ATOM 62 CB ASP A 5 2.600 -5.686 -12.596 1.00 4.14 C ATOM 63 CG ASP A 5 3.552 -5.713 -13.775 1.00 71.05 C ATOM 64 OD1 ASP A 5 3.893 -4.626 -14.288 1.00 72.44 O ATOM 65 OD2 ASP A 5 3.957 -6.821 -14.185 1.00 55.25 O ATOM 0 H ASP A 5 1.428 -3.477 -12.521 1.00 30.34 H new ATOM 0 HA ASP A 5 1.009 -5.912 -14.020 1.00 73.25 H new ATOM 0 HB2 ASP A 5 2.887 -4.881 -11.920 1.00 4.14 H new ATOM 0 HB3 ASP A 5 2.691 -6.618 -12.038 1.00 4.14 H new ATOM 70 N ILE A 6 -0.535 -5.464 -11.274 1.00 62.40 N ATOM 71 CA ILE A 6 -1.463 -6.043 -10.310 1.00 43.21 C ATOM 72 C ILE A 6 -2.376 -7.068 -10.973 1.00 61.22 C ATOM 73 O ILE A 6 -2.815 -8.027 -10.339 1.00 3.54 O ATOM 74 CB ILE A 6 -2.328 -4.958 -9.641 1.00 23.41 C ATOM 75 CG1 ILE A 6 -1.440 -3.927 -8.942 1.00 11.42 C ATOM 76 CG2 ILE A 6 -3.296 -5.589 -8.651 1.00 70.35 C ATOM 77 CD1 ILE A 6 -1.639 -2.516 -9.449 1.00 53.42 C ATOM 0 H ILE A 6 -0.520 -4.444 -11.286 1.00 62.40 H new ATOM 0 HA ILE A 6 -0.860 -6.537 -9.548 1.00 43.21 H new ATOM 0 HB ILE A 6 -2.907 -4.449 -10.411 1.00 23.41 H new ATOM 0 HG12 ILE A 6 -1.642 -3.952 -7.871 1.00 11.42 H new ATOM 0 HG13 ILE A 6 -0.396 -4.209 -9.076 1.00 11.42 H new ATOM 0 HG21 ILE A 6 -3.900 -4.810 -8.186 1.00 70.35 H new ATOM 0 HG22 ILE A 6 -3.947 -6.289 -9.175 1.00 70.35 H new ATOM 0 HG23 ILE A 6 -2.735 -6.120 -7.882 1.00 70.35 H new ATOM 0 HD11 ILE A 6 -0.978 -1.839 -8.909 1.00 53.42 H new ATOM 0 HD12 ILE A 6 -1.409 -2.476 -10.514 1.00 53.42 H new ATOM 0 HD13 ILE A 6 -2.675 -2.215 -9.290 1.00 53.42 H new ATOM 89 N GLY A 7 -2.657 -6.860 -12.256 1.00 72.41 N ATOM 90 CA GLY A 7 -3.515 -7.776 -12.985 1.00 54.11 C ATOM 91 C GLY A 7 -2.765 -8.549 -14.051 1.00 71.41 C ATOM 92 O GLY A 7 -3.365 -9.045 -15.005 1.00 10.43 O ATOM 0 H GLY A 7 -2.306 -6.074 -12.803 1.00 72.41 H new ATOM 0 HA2 GLY A 7 -3.971 -8.477 -12.285 1.00 54.11 H new ATOM 0 HA3 GLY A 7 -4.327 -7.216 -13.450 1.00 54.11 H new ATOM 96 N GLN A 8 -1.450 -8.652 -13.890 1.00 43.12 N ATOM 97 CA GLN A 8 -0.617 -9.369 -14.849 1.00 1.33 C ATOM 98 C GLN A 8 0.637 -9.918 -14.176 1.00 71.24 C ATOM 99 O GLN A 8 1.630 -10.215 -14.840 1.00 34.23 O ATOM 100 CB GLN A 8 -0.227 -8.448 -16.007 1.00 34.14 C ATOM 101 CG GLN A 8 -0.710 -8.938 -17.362 1.00 55.12 C ATOM 102 CD GLN A 8 0.430 -9.331 -18.281 1.00 54.50 C ATOM 103 OE1 GLN A 8 0.728 -8.634 -19.252 1.00 34.31 O ATOM 104 NE2 GLN A 8 1.075 -10.451 -17.979 1.00 33.21 N ATOM 0 H GLN A 8 -0.938 -8.249 -13.105 1.00 43.12 H new ATOM 0 HA GLN A 8 -1.195 -10.207 -15.239 1.00 1.33 H new ATOM 0 HB2 GLN A 8 -0.634 -7.454 -15.823 1.00 34.14 H new ATOM 0 HB3 GLN A 8 0.858 -8.348 -16.032 1.00 34.14 H new ATOM 0 HG2 GLN A 8 -1.369 -9.794 -17.220 1.00 55.12 H new ATOM 0 HG3 GLN A 8 -1.302 -8.156 -17.837 1.00 55.12 H new ATOM 0 HE21 GLN A 8 0.794 -10.998 -17.165 1.00 33.21 H new ATOM 0 HE22 GLN A 8 1.851 -10.765 -18.561 1.00 33.21 H new ATOM 113 N GLY A 9 0.584 -10.050 -12.854 1.00 63.44 N ATOM 114 CA GLY A 9 1.722 -10.563 -12.114 1.00 63.43 C ATOM 115 C GLY A 9 1.664 -10.208 -10.642 1.00 4.11 C ATOM 116 O GLY A 9 2.244 -9.209 -10.215 1.00 14.32 O ATOM 0 H GLY A 9 -0.226 -9.811 -12.283 1.00 63.44 H new ATOM 0 HA2 GLY A 9 1.763 -11.647 -12.222 1.00 63.43 H new ATOM 0 HA3 GLY A 9 2.641 -10.165 -12.545 1.00 63.43 H new ATOM 120 N ILE A 10 0.963 -11.026 -9.865 1.00 12.24 N ATOM 121 CA ILE A 10 0.831 -10.792 -8.432 1.00 2.51 C ATOM 122 C ILE A 10 0.314 -12.035 -7.717 1.00 21.02 C ATOM 123 O ILE A 10 0.722 -12.334 -6.595 1.00 43.14 O ATOM 124 CB ILE A 10 -0.116 -9.613 -8.139 1.00 32.21 C ATOM 125 CG1 ILE A 10 -0.029 -9.215 -6.664 1.00 50.11 C ATOM 126 CG2 ILE A 10 -1.546 -9.978 -8.511 1.00 44.42 C ATOM 127 CD1 ILE A 10 1.135 -8.300 -6.353 1.00 71.31 C ATOM 0 H ILE A 10 0.478 -11.857 -10.203 1.00 12.24 H new ATOM 0 HA ILE A 10 1.826 -10.549 -8.059 1.00 2.51 H new ATOM 0 HB ILE A 10 0.191 -8.760 -8.745 1.00 32.21 H new ATOM 0 HG12 ILE A 10 -0.956 -8.721 -6.374 1.00 50.11 H new ATOM 0 HG13 ILE A 10 0.056 -10.116 -6.057 1.00 50.11 H new ATOM 0 HG21 ILE A 10 -2.204 -9.135 -8.298 1.00 44.42 H new ATOM 0 HG22 ILE A 10 -1.596 -10.218 -9.573 1.00 44.42 H new ATOM 0 HG23 ILE A 10 -1.864 -10.842 -7.928 1.00 44.42 H new ATOM 0 HD11 ILE A 10 1.134 -8.059 -5.290 1.00 71.31 H new ATOM 0 HD12 ILE A 10 2.069 -8.799 -6.612 1.00 71.31 H new ATOM 0 HD13 ILE A 10 1.041 -7.382 -6.933 1.00 71.31 H new ATOM 139 N GLY A 11 -0.587 -12.758 -8.375 1.00 61.31 N ATOM 140 CA GLY A 11 -1.144 -13.963 -7.788 1.00 11.43 C ATOM 141 C GLY A 11 -2.180 -14.617 -8.680 1.00 15.32 C ATOM 142 O GLY A 11 -2.349 -15.836 -8.656 1.00 63.13 O ATOM 0 H GLY A 11 -0.941 -12.531 -9.304 1.00 61.31 H new ATOM 0 HA2 GLY A 11 -0.340 -14.672 -7.590 1.00 11.43 H new ATOM 0 HA3 GLY A 11 -1.598 -13.719 -6.827 1.00 11.43 H new ATOM 146 N ARG A 12 -2.878 -13.805 -9.467 1.00 53.13 N ATOM 147 CA ARG A 12 -3.906 -14.312 -10.369 1.00 1.23 C ATOM 148 C ARG A 12 -3.278 -15.008 -11.572 1.00 63.33 C ATOM 149 O ARG A 12 -3.886 -15.889 -12.181 1.00 12.22 O ATOM 150 CB ARG A 12 -4.809 -13.171 -10.840 1.00 42.54 C ATOM 151 CG ARG A 12 -6.292 -13.464 -10.686 1.00 12.23 C ATOM 152 CD ARG A 12 -7.118 -12.187 -10.714 1.00 33.43 C ATOM 153 NE ARG A 12 -7.382 -11.736 -12.077 1.00 44.43 N ATOM 154 CZ ARG A 12 -7.916 -10.555 -12.370 1.00 71.41 C ATOM 155 NH1 ARG A 12 -8.242 -9.713 -11.400 1.00 51.50 N ATOM 156 NH2 ARG A 12 -8.125 -10.216 -13.636 1.00 11.02 N ATOM 0 H ARG A 12 -2.751 -12.793 -9.499 1.00 53.13 H new ATOM 0 HA ARG A 12 -4.507 -15.039 -9.823 1.00 1.23 H new ATOM 0 HB2 ARG A 12 -4.565 -12.270 -10.277 1.00 42.54 H new ATOM 0 HB3 ARG A 12 -4.596 -12.960 -11.888 1.00 42.54 H new ATOM 0 HG2 ARG A 12 -6.618 -14.127 -11.487 1.00 12.23 H new ATOM 0 HG3 ARG A 12 -6.465 -13.990 -9.747 1.00 12.23 H new ATOM 0 HD2 ARG A 12 -8.063 -12.355 -10.198 1.00 33.43 H new ATOM 0 HD3 ARG A 12 -6.593 -11.403 -10.168 1.00 33.43 H new ATOM 0 HE ARG A 12 -7.144 -12.362 -12.847 1.00 44.43 H new ATOM 0 HH11 ARG A 12 -8.083 -9.971 -10.426 1.00 51.50 H new ATOM 0 HH12 ARG A 12 -8.652 -8.807 -11.627 1.00 51.50 H new ATOM 0 HH21 ARG A 12 -7.876 -10.862 -14.385 1.00 11.02 H new ATOM 0 HH22 ARG A 12 -8.535 -9.309 -13.860 1.00 11.02 H new ATOM 170 N VAL A 13 -2.056 -14.607 -11.911 1.00 34.32 N ATOM 171 CA VAL A 13 -1.345 -15.193 -13.041 1.00 13.11 C ATOM 172 C VAL A 13 -1.027 -16.662 -12.788 1.00 71.34 C ATOM 173 O VAL A 13 -0.900 -17.450 -13.725 1.00 62.20 O ATOM 174 CB VAL A 13 -0.035 -14.438 -13.332 1.00 3.24 C ATOM 175 CG1 VAL A 13 0.564 -14.895 -14.653 1.00 33.50 C ATOM 176 CG2 VAL A 13 -0.276 -12.936 -13.338 1.00 2.21 C ATOM 0 H VAL A 13 -1.538 -13.879 -11.419 1.00 34.32 H new ATOM 0 HA VAL A 13 -2.003 -15.111 -13.906 1.00 13.11 H new ATOM 0 HB VAL A 13 0.678 -14.666 -12.540 1.00 3.24 H new ATOM 0 HG11 VAL A 13 1.489 -14.350 -14.841 1.00 33.50 H new ATOM 0 HG12 VAL A 13 0.775 -15.963 -14.606 1.00 33.50 H new ATOM 0 HG13 VAL A 13 -0.142 -14.700 -15.460 1.00 33.50 H new ATOM 0 HG21 VAL A 13 0.660 -12.418 -13.545 1.00 2.21 H new ATOM 0 HG22 VAL A 13 -1.006 -12.688 -14.108 1.00 2.21 H new ATOM 0 HG23 VAL A 13 -0.655 -12.624 -12.365 1.00 2.21 H new ATOM 186 N ALA A 14 -0.900 -17.024 -11.516 1.00 33.31 N ATOM 187 CA ALA A 14 -0.599 -18.400 -11.139 1.00 55.05 C ATOM 188 C ALA A 14 -1.733 -19.339 -11.538 1.00 52.32 C ATOM 189 O ALA A 14 -1.535 -20.271 -12.317 1.00 60.41 O ATOM 190 CB ALA A 14 -0.337 -18.492 -9.644 1.00 25.43 C ATOM 0 H ALA A 14 -1.001 -16.384 -10.729 1.00 33.31 H new ATOM 0 HA ALA A 14 0.299 -18.709 -11.674 1.00 55.05 H new ATOM 0 HB1 ALA A 14 -0.114 -19.525 -9.377 1.00 25.43 H new ATOM 0 HB2 ALA A 14 0.511 -17.858 -9.384 1.00 25.43 H new ATOM 0 HB3 ALA A 14 -1.220 -18.159 -9.099 1.00 25.43 H new ATOM 196 N TYR A 15 -2.921 -19.087 -10.999 1.00 43.41 N ATOM 197 CA TYR A 15 -4.086 -19.912 -11.296 1.00 43.55 C ATOM 198 C TYR A 15 -4.437 -19.844 -12.780 1.00 23.13 C ATOM 199 O TYR A 15 -5.035 -20.769 -13.330 1.00 13.53 O ATOM 200 CB TYR A 15 -5.283 -19.462 -10.457 1.00 23.22 C ATOM 201 CG TYR A 15 -6.025 -20.604 -9.801 1.00 31.41 C ATOM 202 CD1 TYR A 15 -5.393 -21.434 -8.883 1.00 10.00 C ATOM 203 CD2 TYR A 15 -7.359 -20.853 -10.099 1.00 34.44 C ATOM 204 CE1 TYR A 15 -6.067 -22.479 -8.282 1.00 74.10 C ATOM 205 CE2 TYR A 15 -8.042 -21.895 -9.501 1.00 71.33 C ATOM 206 CZ TYR A 15 -7.392 -22.706 -8.594 1.00 43.42 C ATOM 207 OH TYR A 15 -8.067 -23.745 -7.997 1.00 14.13 O ATOM 0 H TYR A 15 -3.102 -18.318 -10.354 1.00 43.41 H new ATOM 0 HA TYR A 15 -3.842 -20.944 -11.045 1.00 43.55 H new ATOM 0 HB2 TYR A 15 -4.937 -18.774 -9.686 1.00 23.22 H new ATOM 0 HB3 TYR A 15 -5.974 -18.908 -11.092 1.00 23.22 H new ATOM 0 HD1 TYR A 15 -4.357 -21.259 -8.635 1.00 10.00 H new ATOM 0 HD2 TYR A 15 -7.871 -20.222 -10.810 1.00 34.44 H new ATOM 0 HE1 TYR A 15 -5.560 -23.115 -7.572 1.00 74.10 H new ATOM 0 HE2 TYR A 15 -9.079 -22.073 -9.743 1.00 71.33 H new ATOM 0 HH TYR A 15 -8.990 -23.766 -8.325 1.00 14.13 H new ATOM 217 N TRP A 16 -4.059 -18.744 -13.420 1.00 51.05 N ATOM 218 CA TRP A 16 -4.333 -18.555 -14.841 1.00 1.24 C ATOM 219 C TRP A 16 -3.382 -19.387 -15.694 1.00 31.12 C ATOM 220 O TRP A 16 -3.815 -20.228 -16.482 1.00 45.45 O ATOM 221 CB TRP A 16 -4.210 -17.076 -15.212 1.00 63.22 C ATOM 222 CG TRP A 16 -5.533 -16.392 -15.374 1.00 34.04 C ATOM 223 CD1 TRP A 16 -6.381 -16.002 -14.377 1.00 11.35 C ATOM 224 CD2 TRP A 16 -6.161 -16.020 -16.605 1.00 50.43 C ATOM 225 NE1 TRP A 16 -7.498 -15.409 -14.914 1.00 71.14 N ATOM 226 CE2 TRP A 16 -7.387 -15.407 -16.280 1.00 1.14 C ATOM 227 CE3 TRP A 16 -5.806 -16.142 -17.951 1.00 70.03 C ATOM 228 CZ2 TRP A 16 -8.257 -14.921 -17.252 1.00 11.43 C ATOM 229 CZ3 TRP A 16 -6.671 -15.659 -18.915 1.00 21.21 C ATOM 230 CH2 TRP A 16 -7.884 -15.054 -18.562 1.00 13.14 C ATOM 0 H TRP A 16 -3.562 -17.970 -12.979 1.00 51.05 H new ATOM 0 HA TRP A 16 -5.352 -18.888 -15.037 1.00 1.24 H new ATOM 0 HB2 TRP A 16 -3.635 -16.562 -14.441 1.00 63.22 H new ATOM 0 HB3 TRP A 16 -3.647 -16.988 -16.141 1.00 63.22 H new ATOM 0 HD1 TRP A 16 -6.200 -16.140 -13.321 1.00 11.35 H new ATOM 0 HE1 TRP A 16 -8.282 -15.032 -14.382 1.00 71.14 H new ATOM 0 HE3 TRP A 16 -4.872 -16.606 -18.233 1.00 70.03 H new ATOM 0 HZ2 TRP A 16 -9.193 -14.455 -16.982 1.00 11.43 H new ATOM 0 HZ3 TRP A 16 -6.407 -15.750 -19.958 1.00 21.21 H new ATOM 0 HH2 TRP A 16 -8.538 -14.685 -19.339 1.00 13.14 H new ATOM 241 N VAL A 17 -2.085 -19.148 -15.531 1.00 24.31 N ATOM 242 CA VAL A 17 -1.072 -19.877 -16.286 1.00 35.42 C ATOM 243 C VAL A 17 -1.171 -21.377 -16.031 1.00 20.23 C ATOM 244 O VAL A 17 -1.085 -22.182 -16.957 1.00 65.11 O ATOM 245 CB VAL A 17 0.347 -19.399 -15.928 1.00 63.21 C ATOM 246 CG1 VAL A 17 1.390 -20.206 -16.687 1.00 32.33 C ATOM 247 CG2 VAL A 17 0.497 -17.913 -16.218 1.00 22.34 C ATOM 0 H VAL A 17 -1.710 -18.455 -14.883 1.00 24.31 H new ATOM 0 HA VAL A 17 -1.259 -19.677 -17.341 1.00 35.42 H new ATOM 0 HB VAL A 17 0.506 -19.556 -14.861 1.00 63.21 H new ATOM 0 HG11 VAL A 17 2.387 -19.854 -16.421 1.00 32.33 H new ATOM 0 HG12 VAL A 17 1.296 -21.260 -16.425 1.00 32.33 H new ATOM 0 HG13 VAL A 17 1.236 -20.083 -17.759 1.00 32.33 H new ATOM 0 HG21 VAL A 17 1.506 -17.592 -15.959 1.00 22.34 H new ATOM 0 HG22 VAL A 17 0.318 -17.729 -17.277 1.00 22.34 H new ATOM 0 HG23 VAL A 17 -0.226 -17.352 -15.625 1.00 22.34 H new ATOM 257 N GLY A 18 -1.353 -21.746 -14.766 1.00 72.44 N ATOM 258 CA GLY A 18 -1.461 -23.149 -14.411 1.00 71.45 C ATOM 259 C GLY A 18 -2.499 -23.879 -15.241 1.00 31.12 C ATOM 260 O GLY A 18 -2.352 -25.067 -15.529 1.00 31.24 O ATOM 0 H GLY A 18 -1.427 -21.098 -13.981 1.00 72.44 H new ATOM 0 HA2 GLY A 18 -0.492 -23.630 -14.543 1.00 71.45 H new ATOM 0 HA3 GLY A 18 -1.719 -23.235 -13.355 1.00 71.45 H new ATOM 264 N LYS A 19 -3.553 -23.168 -15.626 1.00 14.15 N ATOM 265 CA LYS A 19 -4.621 -23.754 -16.427 1.00 34.15 C ATOM 266 C LYS A 19 -4.192 -23.899 -17.883 1.00 53.01 C ATOM 267 O LYS A 19 -4.424 -24.934 -18.508 1.00 3.50 O ATOM 268 CB LYS A 19 -5.884 -22.893 -16.339 1.00 22.31 C ATOM 269 CG LYS A 19 -7.110 -23.658 -15.872 1.00 73.25 C ATOM 270 CD LYS A 19 -6.895 -24.273 -14.500 1.00 34.04 C ATOM 271 CE LYS A 19 -8.203 -24.391 -13.731 1.00 64.51 C ATOM 272 NZ LYS A 19 -8.329 -23.338 -12.686 1.00 70.11 N ATOM 0 H LYS A 19 -3.691 -22.184 -15.396 1.00 14.15 H new ATOM 0 HA LYS A 19 -4.837 -24.746 -16.030 1.00 34.15 H new ATOM 0 HB2 LYS A 19 -5.701 -22.064 -15.656 1.00 22.31 H new ATOM 0 HB3 LYS A 19 -6.087 -22.460 -17.318 1.00 22.31 H new ATOM 0 HG2 LYS A 19 -7.968 -22.987 -15.840 1.00 73.25 H new ATOM 0 HG3 LYS A 19 -7.346 -24.443 -16.591 1.00 73.25 H new ATOM 0 HD2 LYS A 19 -6.445 -25.260 -14.609 1.00 34.04 H new ATOM 0 HD3 LYS A 19 -6.192 -23.663 -13.933 1.00 34.04 H new ATOM 0 HE2 LYS A 19 -9.040 -24.316 -14.425 1.00 64.51 H new ATOM 0 HE3 LYS A 19 -8.263 -25.374 -13.265 1.00 64.51 H new ATOM 0 HZ1 LYS A 19 -9.233 -23.453 -12.185 1.00 70.11 H new ATOM 0 HZ2 LYS A 19 -7.544 -23.425 -12.009 1.00 70.11 H new ATOM 0 HZ3 LYS A 19 -8.298 -22.400 -13.133 1.00 70.11 H new ATOM 286 N ALA A 20 -3.565 -22.856 -18.417 1.00 31.00 N ATOM 287 CA ALA A 20 -3.101 -22.869 -19.799 1.00 24.25 C ATOM 288 C ALA A 20 -2.084 -23.983 -20.025 1.00 41.13 C ATOM 289 O ALA A 20 -2.039 -24.587 -21.098 1.00 23.33 O ATOM 290 CB ALA A 20 -2.500 -21.521 -20.166 1.00 42.43 C ATOM 0 H ALA A 20 -3.367 -21.991 -17.914 1.00 31.00 H new ATOM 0 HA ALA A 20 -3.959 -23.059 -20.443 1.00 24.25 H new ATOM 0 HB1 ALA A 20 -2.158 -21.545 -21.201 1.00 42.43 H new ATOM 0 HB2 ALA A 20 -3.255 -20.743 -20.051 1.00 42.43 H new ATOM 0 HB3 ALA A 20 -1.656 -21.308 -19.509 1.00 42.43 H new ATOM 296 N LEU A 21 -1.269 -24.249 -19.011 1.00 32.35 N ATOM 297 CA LEU A 21 -0.252 -25.291 -19.099 1.00 44.24 C ATOM 298 C LEU A 21 -0.861 -26.609 -19.565 1.00 31.44 C ATOM 299 O LEU A 21 -0.201 -27.412 -20.223 1.00 30.22 O ATOM 300 CB LEU A 21 0.431 -25.481 -17.744 1.00 30.52 C ATOM 301 CG LEU A 21 1.588 -24.531 -17.435 1.00 41.33 C ATOM 302 CD1 LEU A 21 1.982 -24.628 -15.970 1.00 4.43 C ATOM 303 CD2 LEU A 21 2.780 -24.833 -18.331 1.00 63.24 C ATOM 0 H LEU A 21 -1.292 -23.757 -18.118 1.00 32.35 H new ATOM 0 HA LEU A 21 0.491 -24.977 -19.832 1.00 44.24 H new ATOM 0 HB2 LEU A 21 -0.321 -25.372 -16.962 1.00 30.52 H new ATOM 0 HB3 LEU A 21 0.803 -26.504 -17.688 1.00 30.52 H new ATOM 0 HG LEU A 21 1.258 -23.511 -17.634 1.00 41.33 H new ATOM 0 HD11 LEU A 21 2.807 -23.945 -15.769 1.00 4.43 H new ATOM 0 HD12 LEU A 21 1.129 -24.361 -15.345 1.00 4.43 H new ATOM 0 HD13 LEU A 21 2.292 -25.648 -15.743 1.00 4.43 H new ATOM 0 HD21 LEU A 21 3.594 -24.147 -18.097 1.00 63.24 H new ATOM 0 HD22 LEU A 21 3.110 -25.858 -18.164 1.00 63.24 H new ATOM 0 HD23 LEU A 21 2.491 -24.710 -19.375 1.00 63.24 H new ATOM 315 N GLY A 22 -2.127 -26.825 -19.219 1.00 61.01 N ATOM 316 CA GLY A 22 -2.805 -28.047 -19.611 1.00 52.55 C ATOM 317 C GLY A 22 -4.157 -27.781 -20.245 1.00 24.52 C ATOM 318 O GLY A 22 -5.182 -28.251 -19.754 1.00 12.22 O ATOM 0 H GLY A 22 -2.695 -26.176 -18.674 1.00 61.01 H new ATOM 0 HA2 GLY A 22 -2.179 -28.597 -20.314 1.00 52.55 H new ATOM 0 HA3 GLY A 22 -2.936 -28.683 -18.736 1.00 52.55 H new ATOM 322 N ASN A 23 -4.158 -27.025 -21.338 1.00 31.41 N ATOM 323 CA ASN A 23 -5.394 -26.697 -22.038 1.00 54.50 C ATOM 324 C ASN A 23 -5.102 -26.155 -23.434 1.00 65.21 C ATOM 325 O ASN A 23 -5.804 -26.472 -24.395 1.00 31.31 O ATOM 326 CB ASN A 23 -6.200 -25.670 -21.239 1.00 43.43 C ATOM 327 CG ASN A 23 -7.658 -26.060 -21.100 1.00 74.22 C ATOM 328 OD1 ASN A 23 -8.404 -26.077 -22.080 1.00 12.44 O ATOM 329 ND2 ASN A 23 -8.072 -26.377 -19.879 1.00 11.12 N ATOM 0 H ASN A 23 -3.317 -26.628 -21.758 1.00 31.41 H new ATOM 0 HA ASN A 23 -5.979 -27.611 -22.138 1.00 54.50 H new ATOM 0 HB2 ASN A 23 -5.760 -25.559 -20.248 1.00 43.43 H new ATOM 0 HB3 ASN A 23 -6.132 -24.698 -21.728 1.00 43.43 H new ATOM 0 HD21 ASN A 23 -9.043 -26.648 -19.724 1.00 11.12 H new ATOM 0 HD22 ASN A 23 -7.419 -26.349 -19.096 1.00 11.12 H new ATOM 336 N LEU A 24 -4.060 -25.338 -23.539 1.00 2.41 N ATOM 337 CA LEU A 24 -3.672 -24.752 -24.818 1.00 34.13 C ATOM 338 C LEU A 24 -2.275 -24.147 -24.738 1.00 43.52 C ATOM 339 O LEU A 24 -1.955 -23.202 -25.460 1.00 24.20 O ATOM 340 CB LEU A 24 -4.681 -23.682 -25.237 1.00 53.43 C ATOM 341 CG LEU A 24 -4.675 -22.394 -24.413 1.00 54.31 C ATOM 342 CD1 LEU A 24 -4.611 -21.177 -25.324 1.00 31.43 C ATOM 343 CD2 LEU A 24 -5.904 -22.328 -23.518 1.00 12.31 C ATOM 0 H LEU A 24 -3.468 -25.066 -22.754 1.00 2.41 H new ATOM 0 HA LEU A 24 -3.661 -25.545 -25.565 1.00 34.13 H new ATOM 0 HB2 LEU A 24 -4.494 -23.424 -26.279 1.00 53.43 H new ATOM 0 HB3 LEU A 24 -5.680 -24.115 -25.190 1.00 53.43 H new ATOM 0 HG LEU A 24 -3.788 -22.395 -23.780 1.00 54.31 H new ATOM 0 HD11 LEU A 24 -4.608 -20.270 -24.720 1.00 31.43 H new ATOM 0 HD12 LEU A 24 -3.701 -21.218 -25.922 1.00 31.43 H new ATOM 0 HD13 LEU A 24 -5.479 -21.170 -25.984 1.00 31.43 H new ATOM 0 HD21 LEU A 24 -5.883 -21.405 -22.939 1.00 12.31 H new ATOM 0 HD22 LEU A 24 -6.804 -22.350 -24.133 1.00 12.31 H new ATOM 0 HD23 LEU A 24 -5.907 -23.182 -22.840 1.00 12.31 H new ATOM 355 N SER A 25 -1.446 -24.698 -23.858 1.00 3.14 N ATOM 356 CA SER A 25 -0.082 -24.211 -23.683 1.00 33.14 C ATOM 357 C SER A 25 0.779 -24.562 -24.892 1.00 23.22 C ATOM 358 O SER A 25 1.607 -23.763 -25.331 1.00 75.44 O ATOM 359 CB SER A 25 0.534 -24.803 -22.414 1.00 22.13 C ATOM 360 OG SER A 25 1.898 -25.133 -22.615 1.00 14.40 O ATOM 0 H SER A 25 -1.694 -25.482 -23.255 1.00 3.14 H new ATOM 0 HA SER A 25 -0.119 -23.126 -23.588 1.00 33.14 H new ATOM 0 HB2 SER A 25 0.446 -24.088 -21.596 1.00 22.13 H new ATOM 0 HB3 SER A 25 -0.019 -25.695 -22.119 1.00 22.13 H new ATOM 0 HG SER A 25 2.269 -25.508 -21.789 1.00 14.40 H new ATOM 366 N ASP A 26 0.579 -25.763 -25.424 1.00 53.54 N ATOM 367 CA ASP A 26 1.336 -26.221 -26.584 1.00 13.24 C ATOM 368 C ASP A 26 1.138 -25.280 -27.768 1.00 73.43 C ATOM 369 O ASP A 26 2.103 -24.823 -28.380 1.00 24.32 O ATOM 370 CB ASP A 26 0.913 -27.640 -26.967 1.00 2.12 C ATOM 371 CG ASP A 26 1.058 -28.617 -25.817 1.00 73.40 C ATOM 372 OD1 ASP A 26 2.193 -29.071 -25.564 1.00 30.31 O ATOM 373 OD2 ASP A 26 0.035 -28.929 -25.171 1.00 23.32 O ATOM 0 H ASP A 26 -0.100 -26.437 -25.071 1.00 53.54 H new ATOM 0 HA ASP A 26 2.393 -26.225 -26.319 1.00 13.24 H new ATOM 0 HB2 ASP A 26 -0.124 -27.629 -27.302 1.00 2.12 H new ATOM 0 HB3 ASP A 26 1.516 -27.981 -27.808 1.00 2.12 H new ATOM 378 N VAL A 27 -0.121 -24.996 -28.088 1.00 20.21 N ATOM 379 CA VAL A 27 -0.446 -24.110 -29.199 1.00 72.34 C ATOM 380 C VAL A 27 0.202 -22.742 -29.020 1.00 25.42 C ATOM 381 O VAL A 27 0.571 -22.087 -29.993 1.00 44.31 O ATOM 382 CB VAL A 27 -1.969 -23.929 -29.346 1.00 23.13 C ATOM 383 CG1 VAL A 27 -2.295 -23.160 -30.617 1.00 73.50 C ATOM 384 CG2 VAL A 27 -2.669 -25.280 -29.335 1.00 10.54 C ATOM 0 H VAL A 27 -0.932 -25.367 -27.593 1.00 20.21 H new ATOM 0 HA VAL A 27 -0.054 -24.579 -30.102 1.00 72.34 H new ATOM 0 HB VAL A 27 -2.333 -23.350 -28.497 1.00 23.13 H new ATOM 0 HG11 VAL A 27 -3.375 -23.042 -30.704 1.00 73.50 H new ATOM 0 HG12 VAL A 27 -1.824 -22.178 -30.579 1.00 73.50 H new ATOM 0 HG13 VAL A 27 -1.919 -23.709 -31.481 1.00 73.50 H new ATOM 0 HG21 VAL A 27 -3.744 -25.134 -29.440 1.00 10.54 H new ATOM 0 HG22 VAL A 27 -2.303 -25.886 -30.164 1.00 10.54 H new ATOM 0 HG23 VAL A 27 -2.462 -25.789 -28.394 1.00 10.54 H new ATOM 394 N ASN A 28 0.339 -22.318 -27.768 1.00 32.03 N ATOM 395 CA ASN A 28 0.943 -21.027 -27.460 1.00 24.12 C ATOM 396 C ASN A 28 2.376 -20.959 -27.981 1.00 54.12 C ATOM 397 O ASN A 28 2.767 -19.984 -28.623 1.00 35.30 O ATOM 398 CB ASN A 28 0.926 -20.779 -25.950 1.00 61.50 C ATOM 399 CG ASN A 28 0.105 -19.561 -25.573 1.00 62.43 C ATOM 400 OD1 ASN A 28 -0.685 -19.599 -24.630 1.00 21.02 O ATOM 401 ND2 ASN A 28 0.289 -18.473 -26.311 1.00 51.15 N ATOM 0 H ASN A 28 0.040 -22.850 -26.950 1.00 32.03 H new ATOM 0 HA ASN A 28 0.357 -20.253 -27.955 1.00 24.12 H new ATOM 0 HB2 ASN A 28 0.522 -21.656 -25.445 1.00 61.50 H new ATOM 0 HB3 ASN A 28 1.948 -20.649 -25.594 1.00 61.50 H new ATOM 0 HD21 ASN A 28 -0.235 -17.623 -26.105 1.00 51.15 H new ATOM 0 HD22 ASN A 28 0.955 -18.487 -27.084 1.00 51.15 H new ATOM 408 N GLN A 29 3.152 -22.001 -27.701 1.00 12.21 N ATOM 409 CA GLN A 29 4.540 -22.059 -28.142 1.00 5.33 C ATOM 410 C GLN A 29 4.625 -22.214 -29.657 1.00 33.14 C ATOM 411 O GLN A 29 5.413 -21.538 -30.317 1.00 24.44 O ATOM 412 CB GLN A 29 5.267 -23.218 -27.457 1.00 41.41 C ATOM 413 CG GLN A 29 6.006 -22.810 -26.193 1.00 21.34 C ATOM 414 CD GLN A 29 5.166 -22.987 -24.943 1.00 51.21 C ATOM 415 OE1 GLN A 29 3.969 -22.411 -24.948 1.00 33.23 O flip ATOM 416 NE2 GLN A 29 5.588 -23.633 -23.984 1.00 22.31 N flip ATOM 0 H GLN A 29 2.843 -22.816 -27.171 1.00 12.21 H new ATOM 0 HA GLN A 29 5.022 -21.122 -27.864 1.00 5.33 H new ATOM 0 HB2 GLN A 29 4.543 -23.995 -27.210 1.00 41.41 H new ATOM 0 HB3 GLN A 29 5.978 -23.656 -28.158 1.00 41.41 H new ATOM 0 HG2 GLN A 29 6.916 -23.403 -26.101 1.00 21.34 H new ATOM 0 HG3 GLN A 29 6.312 -21.767 -26.276 1.00 21.34 H new ATOM 0 HE21 GLN A 29 6.514 -24.059 -24.024 1.00 22.31 H new ATOM 0 HE22 GLN A 29 5.012 -23.743 -23.150 1.00 22.31 H new ATOM 425 N ALA A 30 3.807 -23.109 -30.201 1.00 52.00 N ATOM 426 CA ALA A 30 3.788 -23.352 -31.638 1.00 51.21 C ATOM 427 C ALA A 30 3.300 -22.122 -32.396 1.00 42.14 C ATOM 428 O ALA A 30 3.586 -21.959 -33.583 1.00 14.34 O ATOM 429 CB ALA A 30 2.912 -24.554 -31.959 1.00 13.32 C ATOM 0 H ALA A 30 3.149 -23.678 -29.668 1.00 52.00 H new ATOM 0 HA ALA A 30 4.808 -23.564 -31.959 1.00 51.21 H new ATOM 0 HB1 ALA A 30 2.907 -24.724 -33.036 1.00 13.32 H new ATOM 0 HB2 ALA A 30 3.306 -25.436 -31.454 1.00 13.32 H new ATOM 0 HB3 ALA A 30 1.895 -24.364 -31.617 1.00 13.32 H new ATOM 435 N SER A 31 2.563 -21.260 -31.704 1.00 54.41 N ATOM 436 CA SER A 31 2.031 -20.046 -32.314 1.00 22.30 C ATOM 437 C SER A 31 3.139 -19.022 -32.541 1.00 21.21 C ATOM 438 O SER A 31 3.057 -18.193 -33.447 1.00 61.44 O ATOM 439 CB SER A 31 0.937 -19.443 -31.431 1.00 30.51 C ATOM 440 OG SER A 31 -0.350 -19.709 -31.961 1.00 51.43 O ATOM 0 H SER A 31 2.320 -21.379 -30.720 1.00 54.41 H new ATOM 0 HA SER A 31 1.602 -20.312 -33.280 1.00 22.30 H new ATOM 0 HB2 SER A 31 1.011 -19.853 -30.424 1.00 30.51 H new ATOM 0 HB3 SER A 31 1.084 -18.366 -31.348 1.00 30.51 H new ATOM 0 HG SER A 31 -1.032 -19.315 -31.378 1.00 51.43 H new ATOM 446 N ARG A 32 4.175 -19.086 -31.710 1.00 73.43 N ATOM 447 CA ARG A 32 5.299 -18.165 -31.818 1.00 40.34 C ATOM 448 C ARG A 32 6.251 -18.596 -32.930 1.00 60.51 C ATOM 449 O ARG A 32 6.755 -17.766 -33.686 1.00 51.45 O ATOM 450 CB ARG A 32 6.052 -18.087 -30.489 1.00 61.11 C ATOM 451 CG ARG A 32 7.361 -17.319 -30.574 1.00 71.14 C ATOM 452 CD ARG A 32 8.540 -18.252 -30.803 1.00 41.44 C ATOM 453 NE ARG A 32 9.093 -18.753 -29.548 1.00 72.43 N ATOM 454 CZ ARG A 32 10.249 -19.402 -29.462 1.00 0.35 C ATOM 455 NH1 ARG A 32 10.971 -19.625 -30.551 1.00 31.10 N ATOM 456 NH2 ARG A 32 10.686 -19.828 -28.283 1.00 55.51 N ATOM 0 H ARG A 32 4.258 -19.766 -30.955 1.00 73.43 H new ATOM 0 HA ARG A 32 4.905 -17.179 -32.063 1.00 40.34 H new ATOM 0 HB2 ARG A 32 5.411 -17.614 -29.745 1.00 61.11 H new ATOM 0 HB3 ARG A 32 6.256 -19.098 -30.137 1.00 61.11 H new ATOM 0 HG2 ARG A 32 7.307 -16.594 -31.386 1.00 71.14 H new ATOM 0 HG3 ARG A 32 7.514 -16.756 -29.653 1.00 71.14 H new ATOM 0 HD2 ARG A 32 8.223 -19.092 -31.420 1.00 41.44 H new ATOM 0 HD3 ARG A 32 9.317 -17.725 -31.357 1.00 41.44 H new ATOM 0 HE ARG A 32 8.563 -18.596 -28.691 1.00 72.43 H new ATOM 0 HH11 ARG A 32 10.639 -19.298 -31.459 1.00 31.10 H new ATOM 0 HH12 ARG A 32 11.858 -20.124 -30.481 1.00 31.10 H new ATOM 0 HH21 ARG A 32 10.134 -19.657 -27.442 1.00 55.51 H new ATOM 0 HH22 ARG A 32 11.574 -20.326 -28.218 1.00 55.51 H new ATOM 470 N ILE A 33 6.493 -19.900 -33.022 1.00 14.20 N ATOM 471 CA ILE A 33 7.383 -20.441 -34.041 1.00 22.10 C ATOM 472 C ILE A 33 6.783 -20.285 -35.434 1.00 63.43 C ATOM 473 O ILE A 33 7.505 -20.221 -36.428 1.00 44.31 O ATOM 474 CB ILE A 33 7.688 -21.930 -33.789 1.00 2.50 C ATOM 475 CG1 ILE A 33 8.313 -22.117 -32.405 1.00 60.40 C ATOM 476 CG2 ILE A 33 8.611 -22.472 -34.871 1.00 14.34 C ATOM 477 CD1 ILE A 33 8.327 -23.556 -31.939 1.00 22.33 C ATOM 0 H ILE A 33 6.085 -20.601 -32.403 1.00 14.20 H new ATOM 0 HA ILE A 33 8.312 -19.873 -33.983 1.00 22.10 H new ATOM 0 HB ILE A 33 6.753 -22.489 -33.823 1.00 2.50 H new ATOM 0 HG12 ILE A 33 9.335 -21.739 -32.423 1.00 60.40 H new ATOM 0 HG13 ILE A 33 7.763 -21.515 -31.682 1.00 60.40 H new ATOM 0 HG21 ILE A 33 8.817 -23.525 -34.679 1.00 14.34 H new ATOM 0 HG22 ILE A 33 8.131 -22.368 -35.844 1.00 14.34 H new ATOM 0 HG23 ILE A 33 9.546 -21.912 -34.865 1.00 14.34 H new ATOM 0 HD11 ILE A 33 8.784 -23.614 -30.951 1.00 22.33 H new ATOM 0 HD12 ILE A 33 7.305 -23.932 -31.889 1.00 22.33 H new ATOM 0 HD13 ILE A 33 8.902 -24.160 -32.641 1.00 22.33 H new ATOM 489 N ASN A 34 5.457 -20.224 -35.498 1.00 62.21 N ATOM 490 CA ASN A 34 4.759 -20.075 -36.770 1.00 3.40 C ATOM 491 C ASN A 34 5.023 -18.700 -37.377 1.00 12.45 C ATOM 492 O ASN A 34 5.465 -18.589 -38.520 1.00 54.22 O ATOM 493 CB ASN A 34 3.255 -20.280 -36.578 1.00 4.25 C ATOM 494 CG ASN A 34 2.731 -21.475 -37.350 1.00 44.34 C ATOM 495 OD1 ASN A 34 2.004 -21.323 -38.332 1.00 43.32 O ATOM 496 ND2 ASN A 34 3.099 -22.672 -36.909 1.00 62.03 N ATOM 0 H ASN A 34 4.844 -20.275 -34.684 1.00 62.21 H new ATOM 0 HA ASN A 34 5.137 -20.834 -37.455 1.00 3.40 H new ATOM 0 HB2 ASN A 34 3.042 -20.414 -35.517 1.00 4.25 H new ATOM 0 HB3 ASN A 34 2.725 -19.383 -36.899 1.00 4.25 H new ATOM 0 HD21 ASN A 34 2.778 -23.513 -37.388 1.00 62.03 H new ATOM 0 HD22 ASN A 34 3.703 -22.751 -36.091 1.00 62.03 H new ATOM 503 N ARG A 35 4.749 -17.655 -36.602 1.00 0.01 N ATOM 504 CA ARG A 35 4.956 -16.287 -37.063 1.00 32.34 C ATOM 505 C ARG A 35 6.436 -16.016 -37.313 1.00 3.21 C ATOM 506 O ARG A 35 6.794 -15.159 -38.121 1.00 52.05 O ATOM 507 CB ARG A 35 4.410 -15.293 -36.036 1.00 44.21 C ATOM 508 CG ARG A 35 5.037 -15.434 -34.659 1.00 21.14 C ATOM 509 CD ARG A 35 4.516 -14.376 -33.699 1.00 5.05 C ATOM 510 NE ARG A 35 5.381 -13.200 -33.659 1.00 42.30 N ATOM 511 CZ ARG A 35 5.325 -12.278 -32.704 1.00 50.02 C ATOM 512 NH1 ARG A 35 4.450 -12.396 -31.715 1.00 22.01 N ATOM 513 NH2 ARG A 35 6.145 -11.236 -32.737 1.00 45.34 N ATOM 0 H ARG A 35 4.383 -17.730 -35.653 1.00 0.01 H new ATOM 0 HA ARG A 35 4.418 -16.161 -38.003 1.00 32.34 H new ATOM 0 HB2 ARG A 35 4.577 -14.279 -36.400 1.00 44.21 H new ATOM 0 HB3 ARG A 35 3.332 -15.427 -35.950 1.00 44.21 H new ATOM 0 HG2 ARG A 35 4.823 -16.426 -34.260 1.00 21.14 H new ATOM 0 HG3 ARG A 35 6.121 -15.350 -34.741 1.00 21.14 H new ATOM 0 HD2 ARG A 35 3.512 -14.077 -33.999 1.00 5.05 H new ATOM 0 HD3 ARG A 35 4.436 -14.802 -32.699 1.00 5.05 H new ATOM 0 HE ARG A 35 6.066 -13.080 -34.405 1.00 42.30 H new ATOM 0 HH11 ARG A 35 3.818 -13.196 -31.686 1.00 22.01 H new ATOM 0 HH12 ARG A 35 4.409 -11.687 -30.983 1.00 22.01 H new ATOM 0 HH21 ARG A 35 6.820 -11.142 -33.496 1.00 45.34 H new ATOM 0 HH22 ARG A 35 6.101 -10.529 -32.003 1.00 45.34 H new ATOM 527 N LYS A 36 7.294 -16.751 -36.613 1.00 72.12 N ATOM 528 CA LYS A 36 8.736 -16.592 -36.759 1.00 12.52 C ATOM 529 C LYS A 36 9.201 -17.077 -38.128 1.00 4.21 C ATOM 530 O LYS A 36 10.186 -16.578 -38.673 1.00 23.20 O ATOM 531 CB LYS A 36 9.469 -17.360 -35.657 1.00 75.50 C ATOM 532 CG LYS A 36 10.211 -16.465 -34.681 1.00 44.40 C ATOM 533 CD LYS A 36 11.677 -16.852 -34.573 1.00 34.45 C ATOM 534 CE LYS A 36 12.292 -16.349 -33.276 1.00 11.31 C ATOM 535 NZ LYS A 36 13.566 -15.616 -33.515 1.00 23.24 N ATOM 0 H LYS A 36 7.015 -17.463 -35.938 1.00 72.12 H new ATOM 0 HA LYS A 36 8.970 -15.531 -36.671 1.00 12.52 H new ATOM 0 HB2 LYS A 36 8.748 -17.965 -35.106 1.00 75.50 H new ATOM 0 HB3 LYS A 36 10.178 -18.049 -36.116 1.00 75.50 H new ATOM 0 HG2 LYS A 36 10.131 -15.427 -35.004 1.00 44.40 H new ATOM 0 HG3 LYS A 36 9.743 -16.530 -33.699 1.00 44.40 H new ATOM 0 HD2 LYS A 36 11.773 -17.936 -34.626 1.00 34.45 H new ATOM 0 HD3 LYS A 36 12.226 -16.442 -35.420 1.00 34.45 H new ATOM 0 HE2 LYS A 36 11.585 -15.693 -32.769 1.00 11.31 H new ATOM 0 HE3 LYS A 36 12.477 -17.192 -32.611 1.00 11.31 H new ATOM 0 HZ1 LYS A 36 13.954 -15.289 -32.607 1.00 23.24 H new ATOM 0 HZ2 LYS A 36 14.250 -16.250 -33.976 1.00 23.24 H new ATOM 0 HZ3 LYS A 36 13.385 -14.796 -34.129 1.00 23.24 H new ATOM 549 N LYS A 37 8.486 -18.051 -38.680 1.00 24.33 N ATOM 550 CA LYS A 37 8.824 -18.603 -39.987 1.00 11.33 C ATOM 551 C LYS A 37 8.366 -17.672 -41.105 1.00 14.23 C ATOM 552 O LYS A 37 9.139 -17.332 -42.000 1.00 43.11 O ATOM 553 CB LYS A 37 8.184 -19.982 -40.162 1.00 53.41 C ATOM 554 CG LYS A 37 9.037 -20.951 -40.962 1.00 55.34 C ATOM 555 CD LYS A 37 8.402 -22.330 -41.027 1.00 54.33 C ATOM 556 CE LYS A 37 8.568 -22.956 -42.403 1.00 41.35 C ATOM 557 NZ LYS A 37 8.450 -24.439 -42.356 1.00 30.41 N ATOM 0 H LYS A 37 7.668 -18.475 -38.242 1.00 24.33 H new ATOM 0 HA LYS A 37 9.908 -18.703 -40.043 1.00 11.33 H new ATOM 0 HB2 LYS A 37 7.988 -20.410 -39.179 1.00 53.41 H new ATOM 0 HB3 LYS A 37 7.220 -19.866 -40.657 1.00 53.41 H new ATOM 0 HG2 LYS A 37 9.177 -20.566 -41.972 1.00 55.34 H new ATOM 0 HG3 LYS A 37 10.026 -21.026 -40.510 1.00 55.34 H new ATOM 0 HD2 LYS A 37 8.855 -22.976 -40.275 1.00 54.33 H new ATOM 0 HD3 LYS A 37 7.342 -22.255 -40.786 1.00 54.33 H new ATOM 0 HE2 LYS A 37 7.813 -22.553 -43.079 1.00 41.35 H new ATOM 0 HE3 LYS A 37 9.541 -22.682 -42.812 1.00 41.35 H new ATOM 0 HZ1 LYS A 37 8.569 -24.827 -43.313 1.00 30.41 H new ATOM 0 HZ2 LYS A 37 9.186 -24.826 -41.731 1.00 30.41 H new ATOM 0 HZ3 LYS A 37 7.512 -24.701 -41.990 1.00 30.41 H new ATOM 571 N LYS A 38 7.103 -17.261 -41.046 1.00 63.24 N ATOM 572 CA LYS A 38 6.542 -16.367 -42.052 1.00 11.00 C ATOM 573 C LYS A 38 6.970 -14.925 -41.798 1.00 65.32 C ATOM 574 O LYS A 38 6.604 -14.018 -42.545 1.00 43.55 O ATOM 575 CB LYS A 38 5.015 -16.463 -42.054 1.00 75.30 C ATOM 576 CG LYS A 38 4.371 -15.951 -40.777 1.00 40.53 C ATOM 577 CD LYS A 38 2.862 -16.128 -40.803 1.00 62.21 C ATOM 578 CE LYS A 38 2.157 -15.021 -40.034 1.00 64.13 C ATOM 579 NZ LYS A 38 0.677 -15.181 -40.064 1.00 41.31 N ATOM 0 H LYS A 38 6.449 -17.533 -40.312 1.00 63.24 H new ATOM 0 HA LYS A 38 6.921 -16.674 -43.027 1.00 11.00 H new ATOM 0 HB2 LYS A 38 4.625 -15.897 -42.900 1.00 75.30 H new ATOM 0 HB3 LYS A 38 4.725 -17.503 -42.206 1.00 75.30 H new ATOM 0 HG2 LYS A 38 4.786 -16.483 -39.921 1.00 40.53 H new ATOM 0 HG3 LYS A 38 4.612 -14.896 -40.644 1.00 40.53 H new ATOM 0 HD2 LYS A 38 2.513 -16.134 -41.836 1.00 62.21 H new ATOM 0 HD3 LYS A 38 2.601 -17.095 -40.373 1.00 62.21 H new ATOM 0 HE2 LYS A 38 2.501 -15.021 -39.000 1.00 64.13 H new ATOM 0 HE3 LYS A 38 2.427 -14.054 -40.460 1.00 64.13 H new ATOM 0 HZ1 LYS A 38 0.233 -14.407 -39.529 1.00 41.31 H new ATOM 0 HZ2 LYS A 38 0.345 -15.156 -41.049 1.00 41.31 H new ATOM 0 HZ3 LYS A 38 0.418 -16.092 -39.635 1.00 41.31 H new ATOM 593 N HIS A 39 7.749 -14.722 -40.740 1.00 44.45 N ATOM 594 CA HIS A 39 8.230 -13.390 -40.390 1.00 13.31 C ATOM 595 C HIS A 39 7.070 -12.404 -40.283 1.00 73.52 C ATOM 596 O HIS A 39 6.175 -12.572 -39.454 1.00 20.04 O ATOM 597 CB HIS A 39 9.238 -12.898 -41.429 1.00 73.11 C ATOM 598 CG HIS A 39 9.911 -11.615 -41.050 1.00 63.21 C ATOM 599 ND1 HIS A 39 11.250 -11.534 -40.728 1.00 73.52 N ATOM 600 CD2 HIS A 39 9.424 -10.357 -40.944 1.00 52.14 C ATOM 601 CE1 HIS A 39 11.556 -10.282 -40.439 1.00 71.31 C ATOM 602 NE2 HIS A 39 10.465 -9.547 -40.563 1.00 65.41 N ATOM 0 H HIS A 39 8.060 -15.462 -40.111 1.00 44.45 H new ATOM 0 HA HIS A 39 8.722 -13.453 -39.419 1.00 13.31 H new ATOM 0 HB2 HIS A 39 9.997 -13.666 -41.579 1.00 73.11 H new ATOM 0 HB3 HIS A 39 8.728 -12.763 -42.383 1.00 73.11 H new ATOM 0 HD2 HIS A 39 8.405 -10.048 -41.125 1.00 52.14 H new ATOM 0 HE1 HIS A 39 12.532 -9.921 -40.150 1.00 71.31 H new ATOM 0 HE2 HIS A 39 10.406 -8.542 -40.402 1.00 65.41 H new TER 610 HIS A 39