USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 309 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+ 139:sc= 0.00755 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.268 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= -0.19 X(o=-0.19,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot -95:sc= 0.0231 USER MOD Single : A 34 ASN : amide:sc= -0.617 X(o=-0.62,f=-0.19) 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= -0.024 X(o=-0.024,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.661 -1.466 5.083 1.00 54.41 N ATOM 2 CA GLY A 1 -19.369 -0.806 5.039 1.00 32.05 C ATOM 3 C GLY A 1 -18.993 -0.180 6.367 1.00 43.54 C ATOM 4 O GLY A 1 -19.840 0.387 7.058 1.00 54.40 O ATOM 0 H1 GLY A 1 -21.182 -1.267 4.205 1.00 54.41 H new ATOM 0 H2 GLY A 1 -20.523 -2.492 5.179 1.00 54.41 H new ATOM 0 H3 GLY A 1 -21.204 -1.112 5.896 1.00 54.41 H new ATOM 0 HA2 GLY A 1 -18.605 -1.528 4.752 1.00 32.05 H new ATOM 0 HA3 GLY A 1 -19.384 -0.035 4.269 1.00 32.05 H new ATOM 8 N THR A 2 -17.716 -0.283 6.727 1.00 44.22 N ATOM 9 CA THR A 2 -17.229 0.276 7.981 1.00 72.35 C ATOM 10 C THR A 2 -15.722 0.099 8.113 1.00 21.41 C ATOM 11 O THR A 2 -15.195 -0.021 9.218 1.00 72.23 O ATOM 12 CB THR A 2 -17.918 -0.378 9.193 1.00 53.01 C ATOM 13 OG1 THR A 2 -18.508 -1.624 8.806 1.00 74.13 O ATOM 14 CG2 THR A 2 -18.987 0.539 9.768 1.00 15.13 C ATOM 0 H THR A 2 -17.002 -0.748 6.167 1.00 44.22 H new ATOM 0 HA THR A 2 -17.468 1.339 7.966 1.00 72.35 H new ATOM 0 HB THR A 2 -17.164 -0.556 9.960 1.00 53.01 H new ATOM 0 HG1 THR A 2 -18.943 -2.035 9.582 1.00 74.13 H new ATOM 0 HG21 THR A 2 -19.460 0.056 10.623 1.00 15.13 H new ATOM 0 HG22 THR A 2 -18.530 1.475 10.088 1.00 15.13 H new ATOM 0 HG23 THR A 2 -19.739 0.744 9.006 1.00 15.13 H new ATOM 22 N TRP A 3 -15.031 0.089 6.978 1.00 33.23 N ATOM 23 CA TRP A 3 -13.582 -0.072 6.967 1.00 64.25 C ATOM 24 C TRP A 3 -12.892 1.179 7.496 1.00 65.53 C ATOM 25 O TRP A 3 -11.776 1.113 8.015 1.00 12.12 O ATOM 26 CB TRP A 3 -13.092 -0.379 5.550 1.00 12.50 C ATOM 27 CG TRP A 3 -13.554 -1.710 5.039 1.00 34.14 C ATOM 28 CD1 TRP A 3 -14.534 -1.938 4.116 1.00 0.45 C ATOM 29 CD2 TRP A 3 -13.057 -2.996 5.424 1.00 23.22 C ATOM 30 NE1 TRP A 3 -14.675 -3.288 3.902 1.00 72.21 N ATOM 31 CE2 TRP A 3 -13.780 -3.959 4.693 1.00 43.22 C ATOM 32 CE3 TRP A 3 -12.069 -3.428 6.313 1.00 12.54 C ATOM 33 CZ2 TRP A 3 -13.545 -5.326 4.826 1.00 54.53 C ATOM 34 CZ3 TRP A 3 -11.838 -4.785 6.444 1.00 61.34 C ATOM 35 CH2 TRP A 3 -12.573 -5.720 5.705 1.00 13.40 C ATOM 0 H TRP A 3 -15.451 0.190 6.054 1.00 33.23 H new ATOM 0 HA TRP A 3 -13.330 -0.908 7.620 1.00 64.25 H new ATOM 0 HB2 TRP A 3 -13.441 0.403 4.875 1.00 12.50 H new ATOM 0 HB3 TRP A 3 -12.002 -0.350 5.535 1.00 12.50 H new ATOM 0 HD1 TRP A 3 -15.114 -1.170 3.626 1.00 0.45 H new ATOM 0 HE1 TRP A 3 -15.338 -3.720 3.259 1.00 72.21 H new ATOM 0 HE3 TRP A 3 -11.496 -2.715 6.887 1.00 12.54 H new ATOM 0 HZ2 TRP A 3 -14.110 -6.049 4.256 1.00 54.53 H new ATOM 0 HZ3 TRP A 3 -11.077 -5.130 7.129 1.00 61.34 H new ATOM 0 HH2 TRP A 3 -12.369 -6.773 5.831 1.00 13.40 H new ATOM 46 N ASP A 4 -13.560 2.320 7.361 1.00 34.31 N ATOM 47 CA ASP A 4 -13.009 3.589 7.827 1.00 73.10 C ATOM 48 C ASP A 4 -13.075 3.684 9.348 1.00 51.42 C ATOM 49 O ASP A 4 -12.120 4.115 9.993 1.00 55.12 O ATOM 50 CB ASP A 4 -13.768 4.760 7.198 1.00 44.23 C ATOM 51 CG ASP A 4 -13.845 4.654 5.687 1.00 54.03 C ATOM 52 OD1 ASP A 4 -12.995 3.956 5.096 1.00 54.00 O ATOM 53 OD2 ASP A 4 -14.757 5.269 5.096 1.00 71.21 O ATOM 0 H ASP A 4 -14.483 2.393 6.933 1.00 34.31 H new ATOM 0 HA ASP A 4 -11.964 3.637 7.522 1.00 73.10 H new ATOM 0 HB2 ASP A 4 -14.777 4.798 7.609 1.00 44.23 H new ATOM 0 HB3 ASP A 4 -13.278 5.695 7.469 1.00 44.23 H new ATOM 59 N ASP A 5 -14.206 3.276 9.913 1.00 23.13 N ATOM 60 CA ASP A 5 -14.397 3.316 11.359 1.00 4.54 C ATOM 61 C ASP A 5 -13.705 2.132 12.029 1.00 22.53 C ATOM 62 O ASP A 5 -13.041 2.287 13.055 1.00 23.52 O ATOM 63 CB ASP A 5 -15.887 3.312 11.700 1.00 44.20 C ATOM 64 CG ASP A 5 -16.142 3.079 13.176 1.00 25.12 C ATOM 65 OD1 ASP A 5 -16.375 1.917 13.563 1.00 32.41 O ATOM 66 OD2 ASP A 5 -16.109 4.064 13.944 1.00 41.32 O ATOM 0 H ASP A 5 -15.005 2.914 9.392 1.00 23.13 H new ATOM 0 HA ASP A 5 -13.951 4.237 11.735 1.00 4.54 H new ATOM 0 HB2 ASP A 5 -16.327 4.264 11.404 1.00 44.20 H new ATOM 0 HB3 ASP A 5 -16.387 2.536 11.121 1.00 44.20 H new ATOM 72 N ILE A 6 -13.866 0.951 11.444 1.00 1.33 N ATOM 73 CA ILE A 6 -13.259 -0.259 11.985 1.00 51.02 C ATOM 74 C ILE A 6 -11.762 -0.299 11.696 1.00 60.42 C ATOM 75 O ILE A 6 -10.948 -0.461 12.604 1.00 15.22 O ATOM 76 CB ILE A 6 -13.915 -1.527 11.407 1.00 21.21 C ATOM 77 CG1 ILE A 6 -15.407 -1.555 11.748 1.00 44.44 C ATOM 78 CG2 ILE A 6 -13.220 -2.770 11.938 1.00 3.54 C ATOM 79 CD1 ILE A 6 -16.160 -2.677 11.068 1.00 21.32 C ATOM 0 H ILE A 6 -14.412 0.806 10.595 1.00 1.33 H new ATOM 0 HA ILE A 6 -13.419 -0.237 13.063 1.00 51.02 H new ATOM 0 HB ILE A 6 -13.810 -1.512 10.322 1.00 21.21 H new ATOM 0 HG12 ILE A 6 -15.523 -1.652 12.827 1.00 44.44 H new ATOM 0 HG13 ILE A 6 -15.855 -0.603 11.463 1.00 44.44 H new ATOM 0 HG21 ILE A 6 -13.694 -3.658 11.521 1.00 3.54 H new ATOM 0 HG22 ILE A 6 -12.169 -2.751 11.649 1.00 3.54 H new ATOM 0 HG23 ILE A 6 -13.297 -2.794 13.025 1.00 3.54 H new ATOM 0 HD11 ILE A 6 -17.211 -2.636 11.355 1.00 21.32 H new ATOM 0 HD12 ILE A 6 -16.075 -2.570 9.987 1.00 21.32 H new ATOM 0 HD13 ILE A 6 -15.738 -3.635 11.372 1.00 21.32 H new ATOM 91 N GLY A 7 -11.405 -0.146 10.424 1.00 21.52 N ATOM 92 CA GLY A 7 -10.007 -0.164 10.038 1.00 1.24 C ATOM 93 C GLY A 7 -9.252 1.053 10.532 1.00 73.34 C ATOM 94 O GLY A 7 -8.116 0.942 10.990 1.00 3.11 O ATOM 0 H GLY A 7 -12.060 -0.010 9.654 1.00 21.52 H new ATOM 0 HA2 GLY A 7 -9.536 -1.064 10.433 1.00 1.24 H new ATOM 0 HA3 GLY A 7 -9.934 -0.216 8.952 1.00 1.24 H new ATOM 98 N GLN A 8 -9.885 2.217 10.436 1.00 50.23 N ATOM 99 CA GLN A 8 -9.264 3.461 10.876 1.00 25.54 C ATOM 100 C GLN A 8 -7.857 3.601 10.302 1.00 13.42 C ATOM 101 O GLN A 8 -6.870 3.543 11.033 1.00 53.34 O ATOM 102 CB GLN A 8 -9.212 3.520 12.404 1.00 11.31 C ATOM 103 CG GLN A 8 -8.841 4.889 12.949 1.00 2.14 C ATOM 104 CD GLN A 8 -8.100 4.812 14.268 1.00 13.42 C ATOM 105 OE1 GLN A 8 -6.922 5.158 14.353 1.00 52.35 O ATOM 106 NE2 GLN A 8 -8.789 4.354 15.308 1.00 14.32 N ATOM 0 H GLN A 8 -10.826 2.325 10.058 1.00 50.23 H new ATOM 0 HA GLN A 8 -9.871 4.288 10.509 1.00 25.54 H new ATOM 0 HB2 GLN A 8 -10.184 3.231 12.803 1.00 11.31 H new ATOM 0 HB3 GLN A 8 -8.489 2.787 12.763 1.00 11.31 H new ATOM 0 HG2 GLN A 8 -8.222 5.411 12.219 1.00 2.14 H new ATOM 0 HG3 GLN A 8 -9.747 5.481 13.080 1.00 2.14 H new ATOM 0 HE21 GLN A 8 -9.764 4.078 15.192 1.00 14.32 H new ATOM 0 HE22 GLN A 8 -8.343 4.278 16.222 1.00 14.32 H new ATOM 115 N GLY A 9 -7.774 3.783 8.988 1.00 74.34 N ATOM 116 CA GLY A 9 -6.484 3.925 8.339 1.00 20.22 C ATOM 117 C GLY A 9 -6.577 3.796 6.831 1.00 45.04 C ATOM 118 O GLY A 9 -6.110 4.669 6.098 1.00 14.41 O ATOM 0 H GLY A 9 -8.577 3.835 8.361 1.00 74.34 H new ATOM 0 HA2 GLY A 9 -6.058 4.896 8.592 1.00 20.22 H new ATOM 0 HA3 GLY A 9 -5.801 3.167 8.724 1.00 20.22 H new ATOM 122 N ILE A 10 -7.178 2.707 6.368 1.00 70.04 N ATOM 123 CA ILE A 10 -7.329 2.467 4.938 1.00 62.32 C ATOM 124 C ILE A 10 -7.954 3.671 4.242 1.00 53.42 C ATOM 125 O ILE A 10 -7.688 3.930 3.068 1.00 40.24 O ATOM 126 CB ILE A 10 -8.193 1.222 4.664 1.00 21.03 C ATOM 127 CG1 ILE A 10 -7.598 -0.003 5.360 1.00 12.24 C ATOM 128 CG2 ILE A 10 -8.316 0.982 3.167 1.00 0.44 C ATOM 129 CD1 ILE A 10 -8.561 -0.690 6.302 1.00 12.20 C ATOM 0 H ILE A 10 -7.569 1.976 6.962 1.00 70.04 H new ATOM 0 HA ILE A 10 -6.329 2.299 4.538 1.00 62.32 H new ATOM 0 HB ILE A 10 -9.191 1.395 5.067 1.00 21.03 H new ATOM 0 HG12 ILE A 10 -7.270 -0.717 4.604 1.00 12.24 H new ATOM 0 HG13 ILE A 10 -6.712 0.301 5.917 1.00 12.24 H new ATOM 0 HG21 ILE A 10 -8.929 0.099 2.989 1.00 0.44 H new ATOM 0 HG22 ILE A 10 -8.782 1.848 2.697 1.00 0.44 H new ATOM 0 HG23 ILE A 10 -7.325 0.827 2.741 1.00 0.44 H new ATOM 0 HD11 ILE A 10 -8.071 -1.550 6.760 1.00 12.20 H new ATOM 0 HD12 ILE A 10 -8.870 0.008 7.080 1.00 12.20 H new ATOM 0 HD13 ILE A 10 -9.437 -1.025 5.746 1.00 12.20 H new ATOM 141 N GLY A 11 -8.786 4.405 4.974 1.00 34.40 N ATOM 142 CA GLY A 11 -9.435 5.575 4.411 1.00 61.40 C ATOM 143 C GLY A 11 -8.450 6.665 4.045 1.00 4.30 C ATOM 144 O GLY A 11 -8.493 7.206 2.940 1.00 14.53 O ATOM 0 H GLY A 11 -9.022 4.211 5.947 1.00 34.40 H new ATOM 0 HA2 GLY A 11 -9.996 5.283 3.523 1.00 61.40 H new ATOM 0 HA3 GLY A 11 -10.156 5.967 5.128 1.00 61.40 H new ATOM 148 N ARG A 12 -7.557 6.992 4.974 1.00 13.34 N ATOM 149 CA ARG A 12 -6.558 8.027 4.745 1.00 24.12 C ATOM 150 C ARG A 12 -5.422 7.503 3.871 1.00 1.31 C ATOM 151 O ARG A 12 -4.843 8.243 3.074 1.00 15.13 O ATOM 152 CB ARG A 12 -6.000 8.531 6.076 1.00 42.02 C ATOM 153 CG ARG A 12 -7.066 9.054 7.025 1.00 14.13 C ATOM 154 CD ARG A 12 -7.726 10.312 6.485 1.00 64.32 C ATOM 155 NE ARG A 12 -8.748 10.827 7.393 1.00 22.01 N ATOM 156 CZ ARG A 12 -8.470 11.501 8.503 1.00 32.44 C ATOM 157 NH1 ARG A 12 -7.211 11.740 8.842 1.00 22.44 N ATOM 158 NH2 ARG A 12 -9.455 11.938 9.278 1.00 24.34 N ATOM 0 H ARG A 12 -7.506 6.554 5.894 1.00 13.34 H new ATOM 0 HA ARG A 12 -7.042 8.854 4.225 1.00 24.12 H new ATOM 0 HB2 ARG A 12 -5.458 7.720 6.563 1.00 42.02 H new ATOM 0 HB3 ARG A 12 -5.279 9.324 5.881 1.00 42.02 H new ATOM 0 HG2 ARG A 12 -7.822 8.285 7.184 1.00 14.13 H new ATOM 0 HG3 ARG A 12 -6.618 9.265 7.996 1.00 14.13 H new ATOM 0 HD2 ARG A 12 -6.968 11.078 6.321 1.00 64.32 H new ATOM 0 HD3 ARG A 12 -8.177 10.098 5.516 1.00 64.32 H new ATOM 0 HE ARG A 12 -9.727 10.660 7.162 1.00 22.01 H new ATOM 0 HH11 ARG A 12 -6.451 11.406 8.249 1.00 22.44 H new ATOM 0 HH12 ARG A 12 -7.002 12.258 9.695 1.00 22.44 H new ATOM 0 HH21 ARG A 12 -10.425 11.756 9.021 1.00 24.34 H new ATOM 0 HH22 ARG A 12 -9.242 12.456 10.131 1.00 24.34 H new ATOM 172 N VAL A 13 -5.106 6.220 4.027 1.00 32.44 N ATOM 173 CA VAL A 13 -4.040 5.595 3.251 1.00 73.51 C ATOM 174 C VAL A 13 -4.440 5.448 1.788 1.00 43.02 C ATOM 175 O VAL A 13 -3.633 5.677 0.888 1.00 2.12 O ATOM 176 CB VAL A 13 -3.676 4.209 3.815 1.00 41.53 C ATOM 177 CG1 VAL A 13 -2.589 3.559 2.973 1.00 25.23 C ATOM 178 CG2 VAL A 13 -3.239 4.324 5.268 1.00 5.23 C ATOM 0 H VAL A 13 -5.573 5.594 4.683 1.00 32.44 H new ATOM 0 HA VAL A 13 -3.170 6.248 3.322 1.00 73.51 H new ATOM 0 HB VAL A 13 -4.562 3.575 3.774 1.00 41.53 H new ATOM 0 HG11 VAL A 13 -2.345 2.581 3.387 1.00 25.23 H new ATOM 0 HG12 VAL A 13 -2.943 3.442 1.949 1.00 25.23 H new ATOM 0 HG13 VAL A 13 -1.699 4.188 2.979 1.00 25.23 H new ATOM 0 HG21 VAL A 13 -2.985 3.336 5.651 1.00 5.23 H new ATOM 0 HG22 VAL A 13 -2.367 4.974 5.335 1.00 5.23 H new ATOM 0 HG23 VAL A 13 -4.052 4.745 5.860 1.00 5.23 H new ATOM 188 N ALA A 14 -5.691 5.063 1.557 1.00 12.35 N ATOM 189 CA ALA A 14 -6.197 4.887 0.202 1.00 35.35 C ATOM 190 C ALA A 14 -5.968 6.139 -0.638 1.00 40.32 C ATOM 191 O ALA A 14 -5.756 6.056 -1.849 1.00 52.03 O ATOM 192 CB ALA A 14 -7.678 4.536 0.233 1.00 64.51 C ATOM 0 H ALA A 14 -6.372 4.867 2.291 1.00 12.35 H new ATOM 0 HA ALA A 14 -5.648 4.066 -0.259 1.00 35.35 H new ATOM 0 HB1 ALA A 14 -8.043 4.407 -0.786 1.00 64.51 H new ATOM 0 HB2 ALA A 14 -7.821 3.610 0.789 1.00 64.51 H new ATOM 0 HB3 ALA A 14 -8.232 5.339 0.718 1.00 64.51 H new ATOM 198 N TYR A 15 -6.010 7.298 0.011 1.00 73.32 N ATOM 199 CA TYR A 15 -5.809 8.568 -0.676 1.00 64.02 C ATOM 200 C TYR A 15 -4.342 8.757 -1.052 1.00 40.33 C ATOM 201 O TYR A 15 -4.024 9.419 -2.040 1.00 35.31 O ATOM 202 CB TYR A 15 -6.277 9.728 0.204 1.00 72.14 C ATOM 203 CG TYR A 15 -5.923 11.090 -0.351 1.00 52.33 C ATOM 204 CD1 TYR A 15 -6.538 11.573 -1.498 1.00 21.41 C ATOM 205 CD2 TYR A 15 -4.974 11.889 0.272 1.00 45.02 C ATOM 206 CE1 TYR A 15 -6.218 12.817 -2.009 1.00 21.03 C ATOM 207 CE2 TYR A 15 -4.648 13.135 -0.231 1.00 1.44 C ATOM 208 CZ TYR A 15 -5.272 13.594 -1.371 1.00 31.25 C ATOM 209 OH TYR A 15 -4.950 14.833 -1.876 1.00 2.34 O ATOM 0 H TYR A 15 -6.182 7.384 1.013 1.00 73.32 H new ATOM 0 HA TYR A 15 -6.401 8.555 -1.591 1.00 64.02 H new ATOM 0 HB2 TYR A 15 -7.358 9.665 0.329 1.00 72.14 H new ATOM 0 HB3 TYR A 15 -5.835 9.623 1.195 1.00 72.14 H new ATOM 0 HD1 TYR A 15 -7.278 10.967 -1.999 1.00 21.41 H new ATOM 0 HD2 TYR A 15 -4.482 11.531 1.164 1.00 45.02 H new ATOM 0 HE1 TYR A 15 -6.705 13.179 -2.902 1.00 21.03 H new ATOM 0 HE2 TYR A 15 -3.909 13.745 0.267 1.00 1.44 H new ATOM 0 HH TYR A 15 -4.268 15.250 -1.309 1.00 2.34 H new ATOM 219 N TRP A 16 -3.455 8.172 -0.256 1.00 64.21 N ATOM 220 CA TRP A 16 -2.021 8.276 -0.504 1.00 42.15 C ATOM 221 C TRP A 16 -1.591 7.326 -1.615 1.00 42.11 C ATOM 222 O TRP A 16 -0.826 7.701 -2.504 1.00 74.02 O ATOM 223 CB TRP A 16 -1.238 7.973 0.775 1.00 33.30 C ATOM 224 CG TRP A 16 -1.001 9.183 1.628 1.00 10.31 C ATOM 225 CD1 TRP A 16 -1.846 9.703 2.566 1.00 15.34 C ATOM 226 CD2 TRP A 16 0.157 10.023 1.618 1.00 63.54 C ATOM 227 NE1 TRP A 16 -1.283 10.816 3.140 1.00 42.02 N ATOM 228 CE2 TRP A 16 -0.054 11.035 2.576 1.00 73.32 C ATOM 229 CE3 TRP A 16 1.353 10.021 0.894 1.00 64.32 C ATOM 230 CZ2 TRP A 16 0.886 12.029 2.827 1.00 62.24 C ATOM 231 CZ3 TRP A 16 2.285 11.010 1.145 1.00 11.02 C ATOM 232 CH2 TRP A 16 2.048 12.003 2.105 1.00 61.01 C ATOM 0 H TRP A 16 -3.702 7.621 0.566 1.00 64.21 H new ATOM 0 HA TRP A 16 -1.805 9.296 -0.820 1.00 42.15 H new ATOM 0 HB2 TRP A 16 -1.781 7.228 1.357 1.00 33.30 H new ATOM 0 HB3 TRP A 16 -0.278 7.532 0.508 1.00 33.30 H new ATOM 0 HD1 TRP A 16 -2.815 9.298 2.819 1.00 15.34 H new ATOM 0 HE1 TRP A 16 -1.711 11.387 3.869 1.00 42.02 H new ATOM 0 HE3 TRP A 16 1.545 9.260 0.152 1.00 64.32 H new ATOM 0 HZ2 TRP A 16 0.705 12.795 3.566 1.00 62.24 H new ATOM 0 HZ3 TRP A 16 3.212 11.018 0.592 1.00 11.02 H new ATOM 0 HH2 TRP A 16 2.797 12.762 2.278 1.00 61.01 H new ATOM 243 N VAL A 17 -2.087 6.095 -1.560 1.00 52.53 N ATOM 244 CA VAL A 17 -1.754 5.089 -2.564 1.00 65.43 C ATOM 245 C VAL A 17 -2.341 5.455 -3.922 1.00 22.51 C ATOM 246 O VAL A 17 -1.740 5.189 -4.962 1.00 11.00 O ATOM 247 CB VAL A 17 -2.264 3.694 -2.153 1.00 21.43 C ATOM 248 CG1 VAL A 17 -3.778 3.706 -1.998 1.00 64.00 C ATOM 249 CG2 VAL A 17 -1.832 2.649 -3.170 1.00 21.10 C ATOM 0 H VAL A 17 -2.721 5.769 -0.831 1.00 52.53 H new ATOM 0 HA VAL A 17 -0.667 5.061 -2.637 1.00 65.43 H new ATOM 0 HB VAL A 17 -1.825 3.433 -1.190 1.00 21.43 H new ATOM 0 HG11 VAL A 17 -4.122 2.713 -1.708 1.00 64.00 H new ATOM 0 HG12 VAL A 17 -4.059 4.427 -1.230 1.00 64.00 H new ATOM 0 HG13 VAL A 17 -4.239 3.987 -2.945 1.00 64.00 H new ATOM 0 HG21 VAL A 17 -2.200 1.670 -2.864 1.00 21.10 H new ATOM 0 HG22 VAL A 17 -2.242 2.902 -4.148 1.00 21.10 H new ATOM 0 HG23 VAL A 17 -0.744 2.625 -3.228 1.00 21.10 H new ATOM 259 N GLY A 18 -3.522 6.066 -3.906 1.00 44.15 N ATOM 260 CA GLY A 18 -4.171 6.460 -5.142 1.00 15.43 C ATOM 261 C GLY A 18 -3.423 7.564 -5.865 1.00 34.13 C ATOM 262 O GLY A 18 -3.271 7.525 -7.085 1.00 1.14 O ATOM 0 H GLY A 18 -4.041 6.295 -3.058 1.00 44.15 H new ATOM 0 HA2 GLY A 18 -4.254 5.593 -5.797 1.00 15.43 H new ATOM 0 HA3 GLY A 18 -5.185 6.795 -4.925 1.00 15.43 H new ATOM 266 N LYS A 19 -2.958 8.552 -5.109 1.00 1.42 N ATOM 267 CA LYS A 19 -2.224 9.674 -5.683 1.00 44.54 C ATOM 268 C LYS A 19 -0.824 9.245 -6.111 1.00 52.40 C ATOM 269 O LYS A 19 -0.279 9.756 -7.088 1.00 23.35 O ATOM 270 CB LYS A 19 -2.130 10.819 -4.673 1.00 23.52 C ATOM 271 CG LYS A 19 -1.358 10.462 -3.416 1.00 41.31 C ATOM 272 CD LYS A 19 -1.174 11.668 -2.512 1.00 42.33 C ATOM 273 CE LYS A 19 0.234 11.725 -1.937 1.00 75.32 C ATOM 274 NZ LYS A 19 1.101 12.674 -2.687 1.00 44.45 N ATOM 0 H LYS A 19 -3.076 8.599 -4.097 1.00 1.42 H new ATOM 0 HA LYS A 19 -2.766 10.018 -6.564 1.00 44.54 H new ATOM 0 HB2 LYS A 19 -1.653 11.675 -5.151 1.00 23.52 H new ATOM 0 HB3 LYS A 19 -3.137 11.130 -4.394 1.00 23.52 H new ATOM 0 HG2 LYS A 19 -1.886 9.678 -2.874 1.00 41.31 H new ATOM 0 HG3 LYS A 19 -0.383 10.059 -3.689 1.00 41.31 H new ATOM 0 HD2 LYS A 19 -1.376 12.580 -3.074 1.00 42.33 H new ATOM 0 HD3 LYS A 19 -1.899 11.628 -1.699 1.00 42.33 H new ATOM 0 HE2 LYS A 19 0.187 12.026 -0.890 1.00 75.32 H new ATOM 0 HE3 LYS A 19 0.678 10.730 -1.963 1.00 75.32 H new ATOM 0 HZ1 LYS A 19 2.051 12.684 -2.265 1.00 44.45 H new ATOM 0 HZ2 LYS A 19 1.167 12.373 -3.680 1.00 44.45 H new ATOM 0 HZ3 LYS A 19 0.692 13.629 -2.641 1.00 44.45 H new ATOM 288 N ALA A 20 -0.248 8.302 -5.374 1.00 55.51 N ATOM 289 CA ALA A 20 1.087 7.801 -5.679 1.00 50.50 C ATOM 290 C ALA A 20 1.102 7.053 -7.008 1.00 14.42 C ATOM 291 O ALA A 20 2.103 7.061 -7.726 1.00 12.12 O ATOM 292 CB ALA A 20 1.582 6.899 -4.558 1.00 51.23 C ATOM 0 H ALA A 20 -0.685 7.869 -4.560 1.00 55.51 H new ATOM 0 HA ALA A 20 1.758 8.656 -5.765 1.00 50.50 H new ATOM 0 HB1 ALA A 20 2.580 6.532 -4.800 1.00 51.23 H new ATOM 0 HB2 ALA A 20 1.619 7.463 -3.626 1.00 51.23 H new ATOM 0 HB3 ALA A 20 0.903 6.054 -4.444 1.00 51.23 H new ATOM 298 N LEU A 21 -0.013 6.406 -7.330 1.00 52.04 N ATOM 299 CA LEU A 21 -0.128 5.651 -8.573 1.00 23.14 C ATOM 300 C LEU A 21 -0.232 6.590 -9.771 1.00 11.12 C ATOM 301 O LEU A 21 0.118 6.221 -10.893 1.00 60.12 O ATOM 302 CB LEU A 21 -1.350 4.733 -8.525 1.00 61.23 C ATOM 303 CG LEU A 21 -1.059 3.232 -8.483 1.00 64.21 C ATOM 304 CD1 LEU A 21 -0.658 2.803 -7.080 1.00 1.14 C ATOM 305 CD2 LEU A 21 -2.269 2.441 -8.959 1.00 23.25 C ATOM 0 H LEU A 21 -0.850 6.389 -6.748 1.00 52.04 H new ATOM 0 HA LEU A 21 0.770 5.044 -8.685 1.00 23.14 H new ATOM 0 HB2 LEU A 21 -1.941 4.993 -7.647 1.00 61.23 H new ATOM 0 HB3 LEU A 21 -1.969 4.939 -9.398 1.00 61.23 H new ATOM 0 HG LEU A 21 -0.226 3.025 -9.155 1.00 64.21 H new ATOM 0 HD11 LEU A 21 -0.455 1.732 -7.071 1.00 1.14 H new ATOM 0 HD12 LEU A 21 0.238 3.345 -6.776 1.00 1.14 H new ATOM 0 HD13 LEU A 21 -1.469 3.025 -6.386 1.00 1.14 H new ATOM 0 HD21 LEU A 21 -2.044 1.375 -8.923 1.00 23.25 H new ATOM 0 HD22 LEU A 21 -3.120 2.655 -8.313 1.00 23.25 H new ATOM 0 HD23 LEU A 21 -2.510 2.726 -9.983 1.00 23.25 H new ATOM 317 N GLY A 22 -0.713 7.805 -9.525 1.00 21.35 N ATOM 318 CA GLY A 22 -0.851 8.778 -10.593 1.00 21.13 C ATOM 319 C GLY A 22 0.460 9.055 -11.300 1.00 60.34 C ATOM 320 O GLY A 22 0.840 8.336 -12.223 1.00 21.40 O ATOM 0 H GLY A 22 -1.009 8.133 -8.606 1.00 21.35 H new ATOM 0 HA2 GLY A 22 -1.581 8.416 -11.317 1.00 21.13 H new ATOM 0 HA3 GLY A 22 -1.243 9.709 -10.183 1.00 21.13 H new ATOM 324 N ASN A 23 1.155 10.101 -10.865 1.00 5.43 N ATOM 325 CA ASN A 23 2.431 10.474 -11.465 1.00 60.13 C ATOM 326 C ASN A 23 3.595 10.044 -10.576 1.00 12.32 C ATOM 327 O ASN A 23 4.396 10.872 -10.138 1.00 3.34 O ATOM 328 CB ASN A 23 2.488 11.983 -11.702 1.00 35.41 C ATOM 329 CG ASN A 23 1.142 12.556 -12.106 1.00 4.35 C ATOM 330 OD1 ASN A 23 0.709 13.583 -11.585 1.00 30.00 O ATOM 331 ND2 ASN A 23 0.474 11.890 -13.041 1.00 54.21 N ATOM 0 H ASN A 23 0.856 10.705 -10.099 1.00 5.43 H new ATOM 0 HA ASN A 23 2.517 9.960 -12.423 1.00 60.13 H new ATOM 0 HB2 ASN A 23 2.833 12.478 -10.794 1.00 35.41 H new ATOM 0 HB3 ASN A 23 3.220 12.199 -12.480 1.00 35.41 H new ATOM 0 HD21 ASN A 23 -0.437 12.226 -13.354 1.00 54.21 H new ATOM 0 HD22 ASN A 23 0.872 11.042 -13.446 1.00 54.21 H new ATOM 338 N LEU A 24 3.683 8.745 -10.313 1.00 12.13 N ATOM 339 CA LEU A 24 4.749 8.204 -9.478 1.00 41.41 C ATOM 340 C LEU A 24 4.773 6.680 -9.546 1.00 53.13 C ATOM 341 O LEU A 24 4.293 6.000 -8.640 1.00 52.53 O ATOM 342 CB LEU A 24 4.567 8.656 -8.028 1.00 21.22 C ATOM 343 CG LEU A 24 5.358 9.896 -7.609 1.00 5.41 C ATOM 344 CD1 LEU A 24 4.427 10.956 -7.042 1.00 52.12 C ATOM 345 CD2 LEU A 24 6.431 9.528 -6.595 1.00 61.03 C ATOM 0 H LEU A 24 3.029 8.047 -10.666 1.00 12.13 H new ATOM 0 HA LEU A 24 5.699 8.583 -9.855 1.00 41.41 H new ATOM 0 HB2 LEU A 24 3.508 8.851 -7.859 1.00 21.22 H new ATOM 0 HB3 LEU A 24 4.848 7.831 -7.373 1.00 21.22 H new ATOM 0 HG LEU A 24 5.848 10.306 -8.492 1.00 5.41 H new ATOM 0 HD11 LEU A 24 5.007 11.831 -6.749 1.00 52.12 H new ATOM 0 HD12 LEU A 24 3.697 11.242 -7.799 1.00 52.12 H new ATOM 0 HD13 LEU A 24 3.908 10.556 -6.171 1.00 52.12 H new ATOM 0 HD21 LEU A 24 6.983 10.423 -6.309 1.00 61.03 H new ATOM 0 HD22 LEU A 24 5.963 9.092 -5.712 1.00 61.03 H new ATOM 0 HD23 LEU A 24 7.116 8.805 -7.037 1.00 61.03 H new ATOM 357 N SER A 25 5.339 6.148 -10.626 1.00 21.44 N ATOM 358 CA SER A 25 5.426 4.707 -10.813 1.00 3.32 C ATOM 359 C SER A 25 6.762 4.172 -10.306 1.00 1.12 C ATOM 360 O SER A 25 6.854 3.033 -9.850 1.00 73.11 O ATOM 361 CB SER A 25 5.249 4.352 -12.291 1.00 13.11 C ATOM 362 OG SER A 25 5.009 2.966 -12.458 1.00 14.40 O ATOM 0 H SER A 25 5.744 6.696 -11.385 1.00 21.44 H new ATOM 0 HA SER A 25 4.627 4.242 -10.236 1.00 3.32 H new ATOM 0 HB2 SER A 25 4.418 4.921 -12.708 1.00 13.11 H new ATOM 0 HB3 SER A 25 6.142 4.639 -12.846 1.00 13.11 H new ATOM 0 HG SER A 25 4.898 2.766 -13.411 1.00 14.40 H new ATOM 368 N ASP A 26 7.795 5.003 -10.391 1.00 64.42 N ATOM 369 CA ASP A 26 9.126 4.615 -9.941 1.00 64.11 C ATOM 370 C ASP A 26 9.100 4.176 -8.480 1.00 44.13 C ATOM 371 O ASP A 26 9.794 3.239 -8.090 1.00 42.21 O ATOM 372 CB ASP A 26 10.107 5.776 -10.120 1.00 34.31 C ATOM 373 CG ASP A 26 10.361 6.099 -11.580 1.00 63.54 C ATOM 374 OD1 ASP A 26 10.680 7.269 -11.882 1.00 74.33 O ATOM 375 OD2 ASP A 26 10.244 5.184 -12.418 1.00 53.14 O ATOM 0 H ASP A 26 7.736 5.949 -10.767 1.00 64.42 H new ATOM 0 HA ASP A 26 9.456 3.773 -10.549 1.00 64.11 H new ATOM 0 HB2 ASP A 26 9.714 6.660 -9.618 1.00 34.31 H new ATOM 0 HB3 ASP A 26 11.052 5.528 -9.636 1.00 34.31 H new ATOM 381 N VAL A 27 8.295 4.865 -7.676 1.00 64.44 N ATOM 382 CA VAL A 27 8.178 4.547 -6.257 1.00 51.23 C ATOM 383 C VAL A 27 7.539 3.178 -6.052 1.00 14.22 C ATOM 384 O VAL A 27 7.784 2.510 -5.048 1.00 34.15 O ATOM 385 CB VAL A 27 7.345 5.606 -5.511 1.00 0.13 C ATOM 386 CG1 VAL A 27 8.118 6.911 -5.400 1.00 62.42 C ATOM 387 CG2 VAL A 27 6.012 5.825 -6.211 1.00 20.20 C ATOM 0 H VAL A 27 7.715 5.646 -7.983 1.00 64.44 H new ATOM 0 HA VAL A 27 9.189 4.538 -5.850 1.00 51.23 H new ATOM 0 HB VAL A 27 7.145 5.242 -4.503 1.00 0.13 H new ATOM 0 HG11 VAL A 27 7.514 7.648 -4.870 1.00 62.42 H new ATOM 0 HG12 VAL A 27 9.045 6.740 -4.852 1.00 62.42 H new ATOM 0 HG13 VAL A 27 8.350 7.282 -6.398 1.00 62.42 H new ATOM 0 HG21 VAL A 27 5.436 6.576 -5.670 1.00 20.20 H new ATOM 0 HG22 VAL A 27 6.188 6.167 -7.231 1.00 20.20 H new ATOM 0 HG23 VAL A 27 5.455 4.888 -6.234 1.00 20.20 H new ATOM 397 N ASN A 28 6.718 2.763 -7.013 1.00 22.23 N ATOM 398 CA ASN A 28 6.042 1.474 -6.938 1.00 44.21 C ATOM 399 C ASN A 28 7.029 0.329 -7.156 1.00 71.54 C ATOM 400 O ASN A 28 6.950 -0.704 -6.492 1.00 1.41 O ATOM 401 CB ASN A 28 4.922 1.400 -7.978 1.00 2.43 C ATOM 402 CG ASN A 28 3.934 0.286 -7.684 1.00 42.12 C ATOM 403 OD1 ASN A 28 3.246 0.306 -6.665 1.00 70.35 O ATOM 404 ND2 ASN A 28 3.861 -0.691 -8.580 1.00 62.12 N ATOM 0 H ASN A 28 6.506 3.302 -7.853 1.00 22.23 H new ATOM 0 HA ASN A 28 5.611 1.376 -5.942 1.00 44.21 H new ATOM 0 HB2 ASN A 28 4.393 2.353 -8.007 1.00 2.43 H new ATOM 0 HB3 ASN A 28 5.356 1.246 -8.966 1.00 2.43 H new ATOM 0 HD21 ASN A 28 3.214 -1.467 -8.437 1.00 62.12 H new ATOM 0 HD22 ASN A 28 4.452 -0.666 -9.411 1.00 62.12 H new ATOM 411 N GLN A 29 7.956 0.525 -8.088 1.00 60.44 N ATOM 412 CA GLN A 29 8.958 -0.490 -8.392 1.00 41.05 C ATOM 413 C GLN A 29 10.070 -0.488 -7.348 1.00 0.21 C ATOM 414 O GLN A 29 10.726 -1.505 -7.124 1.00 60.43 O ATOM 415 CB GLN A 29 9.549 -0.253 -9.782 1.00 33.14 C ATOM 416 CG GLN A 29 10.345 1.036 -9.894 1.00 45.14 C ATOM 417 CD GLN A 29 11.221 1.077 -11.131 1.00 51.11 C ATOM 418 OE1 GLN A 29 12.433 1.276 -11.042 1.00 23.42 O ATOM 419 NE2 GLN A 29 10.610 0.888 -12.295 1.00 22.15 N ATOM 0 H GLN A 29 8.034 1.376 -8.645 1.00 60.44 H new ATOM 0 HA GLN A 29 8.468 -1.464 -8.373 1.00 41.05 H new ATOM 0 HB2 GLN A 29 10.195 -1.092 -10.041 1.00 33.14 H new ATOM 0 HB3 GLN A 29 8.741 -0.235 -10.513 1.00 33.14 H new ATOM 0 HG2 GLN A 29 9.658 1.882 -9.912 1.00 45.14 H new ATOM 0 HG3 GLN A 29 10.969 1.151 -9.008 1.00 45.14 H new ATOM 0 HE21 GLN A 29 9.603 0.726 -12.322 1.00 22.15 H new ATOM 0 HE22 GLN A 29 11.148 0.904 -13.162 1.00 22.15 H new ATOM 428 N ALA A 30 10.276 0.661 -6.712 1.00 40.21 N ATOM 429 CA ALA A 30 11.307 0.794 -5.689 1.00 5.35 C ATOM 430 C ALA A 30 11.023 -0.118 -4.501 1.00 11.52 C ATOM 431 O ALA A 30 11.941 -0.540 -3.798 1.00 73.52 O ATOM 432 CB ALA A 30 11.414 2.241 -5.233 1.00 33.13 C ATOM 0 H ALA A 30 9.743 1.513 -6.887 1.00 40.21 H new ATOM 0 HA ALA A 30 12.259 0.491 -6.126 1.00 5.35 H new ATOM 0 HB1 ALA A 30 12.187 2.326 -4.469 1.00 33.13 H new ATOM 0 HB2 ALA A 30 11.673 2.872 -6.083 1.00 33.13 H new ATOM 0 HB3 ALA A 30 10.459 2.564 -4.819 1.00 33.13 H new ATOM 438 N SER A 31 9.747 -0.418 -4.283 1.00 63.24 N ATOM 439 CA SER A 31 9.343 -1.278 -3.176 1.00 63.50 C ATOM 440 C SER A 31 10.053 -2.625 -3.247 1.00 11.43 C ATOM 441 O SER A 31 10.197 -3.317 -2.239 1.00 14.14 O ATOM 442 CB SER A 31 7.827 -1.485 -3.191 1.00 33.50 C ATOM 443 OG SER A 31 7.475 -2.617 -3.966 1.00 61.53 O ATOM 0 H SER A 31 8.975 -0.079 -4.857 1.00 63.24 H new ATOM 0 HA SER A 31 9.626 -0.787 -2.245 1.00 63.50 H new ATOM 0 HB2 SER A 31 7.464 -1.611 -2.171 1.00 33.50 H new ATOM 0 HB3 SER A 31 7.340 -0.598 -3.595 1.00 33.50 H new ATOM 0 HG SER A 31 7.256 -2.334 -4.878 1.00 61.53 H new ATOM 449 N ARG A 32 10.493 -2.992 -4.447 1.00 54.25 N ATOM 450 CA ARG A 32 11.187 -4.259 -4.651 1.00 64.23 C ATOM 451 C ARG A 32 12.564 -4.236 -3.993 1.00 12.24 C ATOM 452 O ARG A 32 13.177 -5.282 -3.781 1.00 71.22 O ATOM 453 CB ARG A 32 11.328 -4.550 -6.146 1.00 43.55 C ATOM 454 CG ARG A 32 10.010 -4.867 -6.833 1.00 70.55 C ATOM 455 CD ARG A 32 10.230 -5.471 -8.210 1.00 31.41 C ATOM 456 NE ARG A 32 9.572 -6.768 -8.351 1.00 22.43 N ATOM 457 CZ ARG A 32 9.465 -7.417 -9.505 1.00 42.03 C ATOM 458 NH1 ARG A 32 9.970 -6.893 -10.613 1.00 51.34 N ATOM 459 NH2 ARG A 32 8.851 -8.593 -9.553 1.00 24.32 N ATOM 0 H ARG A 32 10.381 -2.431 -5.291 1.00 54.25 H new ATOM 0 HA ARG A 32 10.596 -5.049 -4.188 1.00 64.23 H new ATOM 0 HB2 ARG A 32 11.784 -3.688 -6.634 1.00 43.55 H new ATOM 0 HB3 ARG A 32 12.009 -5.390 -6.281 1.00 43.55 H new ATOM 0 HG2 ARG A 32 9.436 -5.560 -6.218 1.00 70.55 H new ATOM 0 HG3 ARG A 32 9.418 -3.956 -6.924 1.00 70.55 H new ATOM 0 HD2 ARG A 32 9.851 -4.788 -8.970 1.00 31.41 H new ATOM 0 HD3 ARG A 32 11.299 -5.586 -8.389 1.00 31.41 H new ATOM 0 HE ARG A 32 9.173 -7.199 -7.517 1.00 22.43 H new ATOM 0 HH11 ARG A 32 10.442 -5.989 -10.581 1.00 51.34 H new ATOM 0 HH12 ARG A 32 9.887 -7.393 -11.498 1.00 51.34 H new ATOM 0 HH21 ARG A 32 8.461 -9.000 -8.703 1.00 24.32 H new ATOM 0 HH22 ARG A 32 8.770 -9.090 -10.440 1.00 24.32 H new ATOM 473 N ILE A 33 13.042 -3.038 -3.674 1.00 51.44 N ATOM 474 CA ILE A 33 14.345 -2.881 -3.039 1.00 62.40 C ATOM 475 C ILE A 33 14.289 -1.851 -1.916 1.00 3.40 C ATOM 476 O ILE A 33 15.321 -1.392 -1.430 1.00 64.04 O ATOM 477 CB ILE A 33 15.420 -2.455 -4.058 1.00 34.24 C ATOM 478 CG1 ILE A 33 15.223 -3.201 -5.380 1.00 14.14 C ATOM 479 CG2 ILE A 33 16.810 -2.713 -3.500 1.00 63.23 C ATOM 480 CD1 ILE A 33 14.346 -2.461 -6.367 1.00 52.00 C ATOM 0 H ILE A 33 12.547 -2.163 -3.845 1.00 51.44 H new ATOM 0 HA ILE A 33 14.613 -3.853 -2.624 1.00 62.40 H new ATOM 0 HB ILE A 33 15.319 -1.386 -4.246 1.00 34.24 H new ATOM 0 HG12 ILE A 33 16.197 -3.380 -5.835 1.00 14.14 H new ATOM 0 HG13 ILE A 33 14.782 -4.177 -5.175 1.00 14.14 H new ATOM 0 HG21 ILE A 33 17.558 -2.407 -4.231 1.00 63.23 H new ATOM 0 HG22 ILE A 33 16.945 -2.142 -2.582 1.00 63.23 H new ATOM 0 HG23 ILE A 33 16.925 -3.776 -3.286 1.00 63.23 H new ATOM 0 HD11 ILE A 33 14.250 -3.048 -7.280 1.00 52.00 H new ATOM 0 HD12 ILE A 33 13.359 -2.305 -5.931 1.00 52.00 H new ATOM 0 HD13 ILE A 33 14.796 -1.496 -6.601 1.00 52.00 H new ATOM 492 N ASN A 34 13.076 -1.495 -1.507 1.00 61.05 N ATOM 493 CA ASN A 34 12.885 -0.521 -0.439 1.00 75.40 C ATOM 494 C ASN A 34 12.289 -1.181 0.801 1.00 31.02 C ATOM 495 O ASN A 34 12.474 -0.704 1.920 1.00 73.32 O ATOM 496 CB ASN A 34 11.974 0.615 -0.913 1.00 12.23 C ATOM 497 CG ASN A 34 12.755 1.839 -1.348 1.00 65.44 C ATOM 498 OD1 ASN A 34 12.739 2.869 -0.675 1.00 63.13 O ATOM 499 ND2 ASN A 34 13.445 1.730 -2.477 1.00 24.13 N ATOM 0 H ASN A 34 12.211 -1.866 -1.899 1.00 61.05 H new ATOM 0 HA ASN A 34 13.861 -0.111 -0.177 1.00 75.40 H new ATOM 0 HB2 ASN A 34 11.362 0.264 -1.744 1.00 12.23 H new ATOM 0 HB3 ASN A 34 11.292 0.890 -0.108 1.00 12.23 H new ATOM 0 HD21 ASN A 34 13.991 2.520 -2.819 1.00 24.13 H new ATOM 0 HD22 ASN A 34 13.429 0.856 -3.002 1.00 24.13 H new ATOM 506 N ARG A 35 11.576 -2.282 0.592 1.00 53.34 N ATOM 507 CA ARG A 35 10.953 -3.009 1.692 1.00 1.50 C ATOM 508 C ARG A 35 12.000 -3.459 2.707 1.00 12.44 C ATOM 509 O ARG A 35 11.697 -3.645 3.886 1.00 41.14 O ATOM 510 CB ARG A 35 10.186 -4.222 1.162 1.00 44.30 C ATOM 511 CG ARG A 35 9.106 -4.721 2.107 1.00 61.22 C ATOM 512 CD ARG A 35 8.835 -6.205 1.909 1.00 22.22 C ATOM 513 NE ARG A 35 8.018 -6.760 2.986 1.00 1.12 N ATOM 514 CZ ARG A 35 7.895 -8.062 3.218 1.00 34.03 C ATOM 515 NH1 ARG A 35 8.531 -8.938 2.452 1.00 73.31 N ATOM 516 NH2 ARG A 35 7.134 -8.490 4.216 1.00 52.40 N ATOM 0 H ARG A 35 11.415 -2.691 -0.329 1.00 53.34 H new ATOM 0 HA ARG A 35 10.254 -2.336 2.189 1.00 1.50 H new ATOM 0 HB2 ARG A 35 9.729 -3.963 0.207 1.00 44.30 H new ATOM 0 HB3 ARG A 35 10.891 -5.031 0.970 1.00 44.30 H new ATOM 0 HG2 ARG A 35 9.411 -4.540 3.138 1.00 61.22 H new ATOM 0 HG3 ARG A 35 8.188 -4.157 1.942 1.00 61.22 H new ATOM 0 HD2 ARG A 35 8.330 -6.357 0.955 1.00 22.22 H new ATOM 0 HD3 ARG A 35 9.782 -6.743 1.858 1.00 22.22 H new ATOM 0 HE ARG A 35 7.515 -6.112 3.593 1.00 1.12 H new ATOM 0 HH11 ARG A 35 9.116 -8.612 1.683 1.00 73.31 H new ATOM 0 HH12 ARG A 35 8.435 -9.937 2.632 1.00 73.31 H new ATOM 0 HH21 ARG A 35 6.642 -7.819 4.806 1.00 52.40 H new ATOM 0 HH22 ARG A 35 7.040 -9.490 4.393 1.00 52.40 H new ATOM 530 N LYS A 36 13.231 -3.634 2.242 1.00 12.53 N ATOM 531 CA LYS A 36 14.324 -4.062 3.107 1.00 54.20 C ATOM 532 C LYS A 36 15.662 -3.542 2.593 1.00 13.14 C ATOM 533 O LYS A 36 16.468 -4.300 2.052 1.00 30.34 O ATOM 534 CB LYS A 36 14.359 -5.591 3.200 1.00 61.13 C ATOM 535 CG LYS A 36 14.281 -6.284 1.852 1.00 3.14 C ATOM 536 CD LYS A 36 15.402 -7.296 1.677 1.00 71.30 C ATOM 537 CE LYS A 36 15.209 -8.129 0.420 1.00 62.10 C ATOM 538 NZ LYS A 36 16.334 -9.082 0.210 1.00 64.03 N ATOM 0 H LYS A 36 13.498 -3.486 1.269 1.00 12.53 H new ATOM 0 HA LYS A 36 14.152 -3.647 4.100 1.00 54.20 H new ATOM 0 HB2 LYS A 36 15.277 -5.895 3.703 1.00 61.13 H new ATOM 0 HB3 LYS A 36 13.529 -5.928 3.821 1.00 61.13 H new ATOM 0 HG2 LYS A 36 13.318 -6.786 1.756 1.00 3.14 H new ATOM 0 HG3 LYS A 36 14.334 -5.541 1.057 1.00 3.14 H new ATOM 0 HD2 LYS A 36 16.359 -6.776 1.627 1.00 71.30 H new ATOM 0 HD3 LYS A 36 15.441 -7.952 2.547 1.00 71.30 H new ATOM 0 HE2 LYS A 36 14.272 -8.682 0.491 1.00 62.10 H new ATOM 0 HE3 LYS A 36 15.125 -7.470 -0.444 1.00 62.10 H new ATOM 0 HZ1 LYS A 36 16.166 -9.632 -0.657 1.00 64.03 H new ATOM 0 HZ2 LYS A 36 17.224 -8.553 0.117 1.00 64.03 H new ATOM 0 HZ3 LYS A 36 16.398 -9.728 1.023 1.00 64.03 H new ATOM 552 N LYS A 37 15.894 -2.246 2.766 1.00 30.33 N ATOM 553 CA LYS A 37 17.136 -1.624 2.322 1.00 41.11 C ATOM 554 C LYS A 37 17.231 -0.184 2.817 1.00 3.04 C ATOM 555 O LYS A 37 17.753 0.688 2.123 1.00 11.33 O ATOM 556 CB LYS A 37 17.228 -1.656 0.794 1.00 10.32 C ATOM 557 CG LYS A 37 18.653 -1.583 0.271 1.00 3.04 C ATOM 558 CD LYS A 37 19.389 -2.896 0.469 1.00 63.01 C ATOM 559 CE LYS A 37 19.694 -3.571 -0.860 1.00 22.23 C ATOM 560 NZ LYS A 37 20.566 -4.767 -0.687 1.00 24.33 N ATOM 0 H LYS A 37 15.238 -1.605 3.211 1.00 30.33 H new ATOM 0 HA LYS A 37 17.967 -2.190 2.743 1.00 41.11 H new ATOM 0 HB2 LYS A 37 16.762 -2.571 0.429 1.00 10.32 H new ATOM 0 HB3 LYS A 37 16.656 -0.822 0.386 1.00 10.32 H new ATOM 0 HG2 LYS A 37 18.640 -1.329 -0.789 1.00 3.04 H new ATOM 0 HG3 LYS A 37 19.189 -0.784 0.783 1.00 3.04 H new ATOM 0 HD2 LYS A 37 20.319 -2.715 1.008 1.00 63.01 H new ATOM 0 HD3 LYS A 37 18.787 -3.562 1.087 1.00 63.01 H new ATOM 0 HE2 LYS A 37 18.761 -3.868 -1.339 1.00 22.23 H new ATOM 0 HE3 LYS A 37 20.182 -2.859 -1.526 1.00 22.23 H new ATOM 0 HZ1 LYS A 37 20.751 -5.199 -1.615 1.00 24.33 H new ATOM 0 HZ2 LYS A 37 21.466 -4.480 -0.253 1.00 24.33 H new ATOM 0 HZ3 LYS A 37 20.090 -5.458 -0.072 1.00 24.33 H new ATOM 574 N LYS A 38 16.723 0.056 4.020 1.00 50.04 N ATOM 575 CA LYS A 38 16.753 1.391 4.610 1.00 51.21 C ATOM 576 C LYS A 38 18.179 1.788 4.984 1.00 23.42 C ATOM 577 O LYS A 38 18.524 2.970 4.979 1.00 13.30 O ATOM 578 CB LYS A 38 15.858 1.442 5.850 1.00 61.20 C ATOM 579 CG LYS A 38 14.776 2.506 5.776 1.00 12.34 C ATOM 580 CD LYS A 38 14.229 2.842 7.152 1.00 72.34 C ATOM 581 CE LYS A 38 13.127 3.888 7.075 1.00 25.31 C ATOM 582 NZ LYS A 38 12.172 3.774 8.211 1.00 55.00 N ATOM 0 H LYS A 38 16.286 -0.655 4.606 1.00 50.04 H new ATOM 0 HA LYS A 38 16.379 2.098 3.869 1.00 51.21 H new ATOM 0 HB2 LYS A 38 15.389 0.468 5.990 1.00 61.20 H new ATOM 0 HB3 LYS A 38 16.478 1.626 6.728 1.00 61.20 H new ATOM 0 HG2 LYS A 38 15.181 3.407 5.315 1.00 12.34 H new ATOM 0 HG3 LYS A 38 13.965 2.158 5.136 1.00 12.34 H new ATOM 0 HD2 LYS A 38 13.841 1.938 7.621 1.00 72.34 H new ATOM 0 HD3 LYS A 38 15.036 3.209 7.786 1.00 72.34 H new ATOM 0 HE2 LYS A 38 13.571 4.883 7.073 1.00 25.31 H new ATOM 0 HE3 LYS A 38 12.587 3.778 6.135 1.00 25.31 H new ATOM 0 HZ1 LYS A 38 11.437 4.504 8.121 1.00 55.00 H new ATOM 0 HZ2 LYS A 38 11.729 2.833 8.199 1.00 55.00 H new ATOM 0 HZ3 LYS A 38 12.682 3.905 9.108 1.00 55.00 H new ATOM 596 N HIS A 39 19.002 0.794 5.303 1.00 33.22 N ATOM 597 CA HIS A 39 20.389 1.041 5.675 1.00 64.13 C ATOM 598 C HIS A 39 20.472 1.995 6.864 1.00 64.40 C ATOM 599 O HIS A 39 20.891 1.607 7.956 1.00 62.40 O ATOM 600 CB HIS A 39 21.163 1.620 4.490 1.00 30.20 C ATOM 601 CG HIS A 39 22.638 1.370 4.558 1.00 51.12 C ATOM 602 ND1 HIS A 39 23.579 2.365 4.380 1.00 72.21 N ATOM 603 CD2 HIS A 39 23.335 0.234 4.789 1.00 14.35 C ATOM 604 CE1 HIS A 39 24.788 1.849 4.497 1.00 14.44 C ATOM 605 NE2 HIS A 39 24.669 0.556 4.745 1.00 42.01 N ATOM 0 H HIS A 39 18.732 -0.190 5.311 1.00 33.22 H new ATOM 0 HA HIS A 39 20.836 0.089 5.962 1.00 64.13 H new ATOM 0 HB2 HIS A 39 20.772 1.191 3.567 1.00 30.20 H new ATOM 0 HB3 HIS A 39 20.987 2.695 4.442 1.00 30.20 H new ATOM 0 HD2 HIS A 39 22.919 -0.745 4.974 1.00 14.35 H new ATOM 0 HE1 HIS A 39 25.717 2.391 4.406 1.00 14.44 H new ATOM 0 HE2 HIS A 39 25.442 -0.096 4.881 1.00 42.01 H new TER 614 HIS A 39