USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 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+ 174:sc= 0 (180deg=-0.0457) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.00769 USER MOD Single : A 8 GLN : amide:sc= -0.0101 K(o=-0.01,f=-0.52) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -135:sc= 0.966 (180deg=0.0745) 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 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc=-0.00765 X(o=-0.0077,f=0) USER MOD Single : A 31 SER OG : rot -64:sc= 1.29 USER MOD Single : A 34 ASN : amide:sc= -1 K(o=-1,f=-0.049) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ -166:sc=-0.000552 (180deg=-0.124) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.481 -4.773 14.278 1.00 22.12 N ATOM 2 CA GLY A 1 -12.995 -4.823 12.920 1.00 65.44 C ATOM 3 C GLY A 1 -12.878 -3.488 12.209 1.00 13.12 C ATOM 4 O GLY A 1 -13.787 -3.082 11.484 1.00 73.31 O ATOM 0 H1 GLY A 1 -12.674 -5.676 14.756 1.00 22.12 H new ATOM 0 H2 GLY A 1 -11.455 -4.606 14.255 1.00 22.12 H new ATOM 0 H3 GLY A 1 -12.946 -4.001 14.797 1.00 22.12 H new ATOM 0 HA2 GLY A 1 -12.451 -5.581 12.356 1.00 65.44 H new ATOM 0 HA3 GLY A 1 -14.041 -5.130 12.941 1.00 65.44 H new ATOM 8 N THR A 2 -11.759 -2.803 12.418 1.00 44.34 N ATOM 9 CA THR A 2 -11.529 -1.507 11.794 1.00 63.53 C ATOM 10 C THR A 2 -11.548 -1.616 10.274 1.00 22.25 C ATOM 11 O THR A 2 -11.706 -0.616 9.572 1.00 41.44 O ATOM 12 CB THR A 2 -10.182 -0.901 12.235 1.00 75.31 C ATOM 13 OG1 THR A 2 -9.165 -1.908 12.224 1.00 35.21 O ATOM 14 CG2 THR A 2 -10.292 -0.299 13.629 1.00 53.04 C ATOM 0 H THR A 2 -10.997 -3.125 13.015 1.00 44.34 H new ATOM 0 HA THR A 2 -12.338 -0.853 12.119 1.00 63.53 H new ATOM 0 HB THR A 2 -9.916 -0.110 11.534 1.00 75.31 H new ATOM 0 HG1 THR A 2 -8.312 -1.515 12.504 1.00 35.21 H new ATOM 0 HG21 THR A 2 -9.330 0.123 13.920 1.00 53.04 H new ATOM 0 HG22 THR A 2 -11.047 0.487 13.627 1.00 53.04 H new ATOM 0 HG23 THR A 2 -10.578 -1.075 14.339 1.00 53.04 H new ATOM 22 N TRP A 3 -11.390 -2.835 9.771 1.00 52.43 N ATOM 23 CA TRP A 3 -11.390 -3.075 8.333 1.00 21.41 C ATOM 24 C TRP A 3 -12.612 -2.441 7.676 1.00 24.23 C ATOM 25 O TRP A 3 -12.569 -2.055 6.508 1.00 24.22 O ATOM 26 CB TRP A 3 -11.364 -4.576 8.045 1.00 42.44 C ATOM 27 CG TRP A 3 -10.246 -5.296 8.740 1.00 24.34 C ATOM 28 CD1 TRP A 3 -10.316 -5.971 9.923 1.00 34.03 C ATOM 29 CD2 TRP A 3 -8.889 -5.405 8.294 1.00 23.43 C ATOM 30 NE1 TRP A 3 -9.087 -6.496 10.240 1.00 42.52 N ATOM 31 CE2 TRP A 3 -8.194 -6.162 9.256 1.00 72.34 C ATOM 32 CE3 TRP A 3 -8.196 -4.936 7.174 1.00 40.35 C ATOM 33 CZ2 TRP A 3 -6.839 -6.461 9.131 1.00 74.13 C ATOM 34 CZ3 TRP A 3 -6.852 -5.234 7.052 1.00 51.11 C ATOM 35 CH2 TRP A 3 -6.186 -5.992 8.025 1.00 24.42 C ATOM 0 H TRP A 3 -11.260 -3.673 10.338 1.00 52.43 H new ATOM 0 HA TRP A 3 -10.495 -2.616 7.914 1.00 21.41 H new ATOM 0 HB2 TRP A 3 -12.314 -5.014 8.351 1.00 42.44 H new ATOM 0 HB3 TRP A 3 -11.273 -4.731 6.970 1.00 42.44 H new ATOM 0 HD1 TRP A 3 -11.208 -6.077 10.523 1.00 34.03 H new ATOM 0 HE1 TRP A 3 -8.874 -7.045 11.073 1.00 42.52 H new ATOM 0 HE3 TRP A 3 -8.701 -4.352 6.419 1.00 40.35 H new ATOM 0 HZ2 TRP A 3 -6.323 -7.042 9.881 1.00 74.13 H new ATOM 0 HZ3 TRP A 3 -6.305 -4.877 6.192 1.00 51.11 H new ATOM 0 HH2 TRP A 3 -5.136 -6.210 7.899 1.00 24.42 H new ATOM 46 N ASP A 4 -13.698 -2.337 8.433 1.00 2.15 N ATOM 47 CA ASP A 4 -14.932 -1.749 7.924 1.00 23.24 C ATOM 48 C ASP A 4 -14.716 -0.290 7.532 1.00 61.14 C ATOM 49 O ASP A 4 -15.089 0.129 6.437 1.00 23.44 O ATOM 50 CB ASP A 4 -16.040 -1.850 8.973 1.00 23.35 C ATOM 51 CG ASP A 4 -17.363 -2.285 8.374 1.00 41.43 C ATOM 52 OD1 ASP A 4 -18.399 -1.674 8.715 1.00 53.52 O ATOM 53 OD2 ASP A 4 -17.365 -3.236 7.566 1.00 25.02 O ATOM 0 H ASP A 4 -13.749 -2.652 9.402 1.00 2.15 H new ATOM 0 HA ASP A 4 -15.232 -2.305 7.036 1.00 23.24 H new ATOM 0 HB2 ASP A 4 -15.743 -2.560 9.745 1.00 23.35 H new ATOM 0 HB3 ASP A 4 -16.165 -0.883 9.460 1.00 23.35 H new ATOM 59 N ASP A 5 -14.113 0.477 8.434 1.00 75.42 N ATOM 60 CA ASP A 5 -13.848 1.888 8.183 1.00 12.05 C ATOM 61 C ASP A 5 -12.628 2.059 7.283 1.00 73.42 C ATOM 62 O ASP A 5 -12.649 2.849 6.338 1.00 22.14 O ATOM 63 CB ASP A 5 -13.633 2.631 9.503 1.00 34.42 C ATOM 64 CG ASP A 5 -14.759 3.598 9.813 1.00 43.11 C ATOM 65 OD1 ASP A 5 -15.810 3.145 10.314 1.00 45.30 O ATOM 66 OD2 ASP A 5 -14.588 4.809 9.556 1.00 0.22 O ATOM 0 H ASP A 5 -13.799 0.145 9.346 1.00 75.42 H new ATOM 0 HA ASP A 5 -14.714 2.311 7.675 1.00 12.05 H new ATOM 0 HB2 ASP A 5 -13.546 1.908 10.314 1.00 34.42 H new ATOM 0 HB3 ASP A 5 -12.691 3.177 9.460 1.00 34.42 H new ATOM 72 N ILE A 6 -11.568 1.319 7.585 1.00 45.13 N ATOM 73 CA ILE A 6 -10.338 1.391 6.804 1.00 14.24 C ATOM 74 C ILE A 6 -10.585 0.982 5.355 1.00 55.21 C ATOM 75 O ILE A 6 -9.894 1.437 4.444 1.00 25.22 O ATOM 76 CB ILE A 6 -9.239 0.491 7.399 1.00 71.40 C ATOM 77 CG1 ILE A 6 -9.011 0.837 8.872 1.00 5.53 C ATOM 78 CG2 ILE A 6 -7.949 0.638 6.608 1.00 31.21 C ATOM 79 CD1 ILE A 6 -8.133 -0.158 9.598 1.00 0.23 C ATOM 0 H ILE A 6 -11.535 0.662 8.365 1.00 45.13 H new ATOM 0 HA ILE A 6 -10.003 2.428 6.836 1.00 14.24 H new ATOM 0 HB ILE A 6 -9.564 -0.547 7.335 1.00 71.40 H new ATOM 0 HG12 ILE A 6 -8.557 1.826 8.938 1.00 5.53 H new ATOM 0 HG13 ILE A 6 -9.975 0.894 9.377 1.00 5.53 H new ATOM 0 HG21 ILE A 6 -7.182 -0.004 7.041 1.00 31.21 H new ATOM 0 HG22 ILE A 6 -8.123 0.348 5.572 1.00 31.21 H new ATOM 0 HG23 ILE A 6 -7.616 1.675 6.644 1.00 31.21 H new ATOM 0 HD11 ILE A 6 -8.015 0.151 10.637 1.00 0.23 H new ATOM 0 HD12 ILE A 6 -8.595 -1.144 9.563 1.00 0.23 H new ATOM 0 HD13 ILE A 6 -7.155 -0.198 9.118 1.00 0.23 H new ATOM 91 N GLY A 7 -11.576 0.118 5.149 1.00 62.31 N ATOM 92 CA GLY A 7 -11.897 -0.336 3.809 1.00 31.34 C ATOM 93 C GLY A 7 -12.704 0.681 3.029 1.00 34.25 C ATOM 94 O GLY A 7 -12.610 0.750 1.804 1.00 24.43 O ATOM 0 H GLY A 7 -12.161 -0.275 5.886 1.00 62.31 H new ATOM 0 HA2 GLY A 7 -10.974 -0.552 3.271 1.00 31.34 H new ATOM 0 HA3 GLY A 7 -12.456 -1.270 3.870 1.00 31.34 H new ATOM 98 N GLN A 8 -13.504 1.472 3.741 1.00 24.11 N ATOM 99 CA GLN A 8 -14.333 2.490 3.106 1.00 34.01 C ATOM 100 C GLN A 8 -13.496 3.697 2.694 1.00 52.25 C ATOM 101 O GLN A 8 -13.882 4.460 1.812 1.00 1.30 O ATOM 102 CB GLN A 8 -15.452 2.928 4.053 1.00 5.13 C ATOM 103 CG GLN A 8 -16.302 4.062 3.503 1.00 64.11 C ATOM 104 CD GLN A 8 -17.106 3.651 2.286 1.00 10.34 C ATOM 105 OE1 GLN A 8 -17.576 2.519 2.191 1.00 21.10 O ATOM 106 NE2 GLN A 8 -17.268 4.576 1.345 1.00 70.12 N ATOM 0 H GLN A 8 -13.595 1.427 4.756 1.00 24.11 H new ATOM 0 HA GLN A 8 -14.774 2.056 2.209 1.00 34.01 H new ATOM 0 HB2 GLN A 8 -16.094 2.073 4.264 1.00 5.13 H new ATOM 0 HB3 GLN A 8 -15.014 3.240 5.001 1.00 5.13 H new ATOM 0 HG2 GLN A 8 -16.981 4.412 4.281 1.00 64.11 H new ATOM 0 HG3 GLN A 8 -15.657 4.901 3.241 1.00 64.11 H new ATOM 0 HE21 GLN A 8 -16.860 5.503 1.466 1.00 70.12 H new ATOM 0 HE22 GLN A 8 -17.800 4.359 0.502 1.00 70.12 H new ATOM 115 N GLY A 9 -12.347 3.860 3.342 1.00 64.41 N ATOM 116 CA GLY A 9 -11.473 4.977 3.029 1.00 33.41 C ATOM 117 C GLY A 9 -10.368 4.596 2.065 1.00 31.31 C ATOM 118 O GLY A 9 -10.091 5.323 1.110 1.00 11.20 O ATOM 0 H GLY A 9 -12.006 3.240 4.077 1.00 64.41 H new ATOM 0 HA2 GLY A 9 -12.063 5.786 2.599 1.00 33.41 H new ATOM 0 HA3 GLY A 9 -11.032 5.358 3.950 1.00 33.41 H new ATOM 122 N ILE A 10 -9.735 3.456 2.313 1.00 40.12 N ATOM 123 CA ILE A 10 -8.653 2.980 1.459 1.00 60.20 C ATOM 124 C ILE A 10 -9.123 2.820 0.017 1.00 64.22 C ATOM 125 O ILE A 10 -8.314 2.782 -0.909 1.00 11.41 O ATOM 126 CB ILE A 10 -8.092 1.635 1.957 1.00 3.44 C ATOM 127 CG1 ILE A 10 -6.812 1.281 1.198 1.00 42.15 C ATOM 128 CG2 ILE A 10 -9.131 0.536 1.796 1.00 22.51 C ATOM 129 CD1 ILE A 10 -5.590 1.184 2.085 1.00 75.14 C ATOM 0 H ILE A 10 -9.952 2.843 3.099 1.00 40.12 H new ATOM 0 HA ILE A 10 -7.863 3.730 1.501 1.00 60.20 H new ATOM 0 HB ILE A 10 -7.851 1.727 3.016 1.00 3.44 H new ATOM 0 HG12 ILE A 10 -6.955 0.330 0.685 1.00 42.15 H new ATOM 0 HG13 ILE A 10 -6.635 2.034 0.430 1.00 42.15 H new ATOM 0 HG21 ILE A 10 -8.720 -0.409 2.152 1.00 22.51 H new ATOM 0 HG22 ILE A 10 -10.019 0.787 2.376 1.00 22.51 H new ATOM 0 HG23 ILE A 10 -9.400 0.441 0.744 1.00 22.51 H new ATOM 0 HD11 ILE A 10 -4.720 0.930 1.479 1.00 75.14 H new ATOM 0 HD12 ILE A 10 -5.422 2.141 2.578 1.00 75.14 H new ATOM 0 HD13 ILE A 10 -5.747 0.411 2.837 1.00 75.14 H new ATOM 141 N GLY A 11 -10.437 2.731 -0.166 1.00 3.42 N ATOM 142 CA GLY A 11 -10.991 2.579 -1.499 1.00 52.31 C ATOM 143 C GLY A 11 -10.486 3.635 -2.462 1.00 71.24 C ATOM 144 O GLY A 11 -10.480 3.427 -3.675 1.00 73.20 O ATOM 0 H GLY A 11 -11.127 2.761 0.584 1.00 3.42 H new ATOM 0 HA2 GLY A 11 -10.738 1.591 -1.883 1.00 52.31 H new ATOM 0 HA3 GLY A 11 -12.078 2.631 -1.445 1.00 52.31 H new ATOM 148 N ARG A 12 -10.061 4.773 -1.920 1.00 52.33 N ATOM 149 CA ARG A 12 -9.554 5.866 -2.740 1.00 43.53 C ATOM 150 C ARG A 12 -8.686 6.809 -1.912 1.00 2.44 C ATOM 151 O ARG A 12 -7.650 7.285 -2.378 1.00 11.30 O ATOM 152 CB ARG A 12 -10.714 6.641 -3.367 1.00 74.04 C ATOM 153 CG ARG A 12 -11.625 7.305 -2.347 1.00 74.54 C ATOM 154 CD ARG A 12 -12.810 7.984 -3.015 1.00 22.01 C ATOM 155 NE ARG A 12 -13.964 7.094 -3.120 1.00 45.02 N ATOM 156 CZ ARG A 12 -15.164 7.494 -3.525 1.00 14.32 C ATOM 157 NH1 ARG A 12 -15.366 8.760 -3.861 1.00 12.41 N ATOM 158 NH2 ARG A 12 -16.163 6.625 -3.594 1.00 14.44 N ATOM 0 H ARG A 12 -10.058 4.961 -0.917 1.00 52.33 H new ATOM 0 HA ARG A 12 -8.941 5.438 -3.533 1.00 43.53 H new ATOM 0 HB2 ARG A 12 -10.312 7.404 -4.033 1.00 74.04 H new ATOM 0 HB3 ARG A 12 -11.305 5.961 -3.981 1.00 74.04 H new ATOM 0 HG2 ARG A 12 -11.984 6.559 -1.639 1.00 74.54 H new ATOM 0 HG3 ARG A 12 -11.058 8.040 -1.776 1.00 74.54 H new ATOM 0 HD2 ARG A 12 -13.087 8.871 -2.446 1.00 22.01 H new ATOM 0 HD3 ARG A 12 -12.521 8.321 -4.010 1.00 22.01 H new ATOM 0 HE ARG A 12 -13.841 6.113 -2.869 1.00 45.02 H new ATOM 0 HH11 ARG A 12 -14.599 9.430 -3.809 1.00 12.41 H new ATOM 0 HH12 ARG A 12 -16.289 9.064 -4.172 1.00 12.41 H new ATOM 0 HH21 ARG A 12 -16.010 5.650 -3.336 1.00 14.44 H new ATOM 0 HH22 ARG A 12 -17.085 6.931 -3.905 1.00 14.44 H new ATOM 172 N VAL A 13 -9.115 7.075 -0.683 1.00 41.23 N ATOM 173 CA VAL A 13 -8.377 7.961 0.210 1.00 53.41 C ATOM 174 C VAL A 13 -6.906 7.566 0.283 1.00 5.10 C ATOM 175 O VAL A 13 -6.026 8.423 0.348 1.00 23.23 O ATOM 176 CB VAL A 13 -8.972 7.948 1.631 1.00 14.45 C ATOM 177 CG1 VAL A 13 -8.274 8.972 2.511 1.00 51.04 C ATOM 178 CG2 VAL A 13 -10.471 8.205 1.583 1.00 51.51 C ATOM 0 H VAL A 13 -9.970 6.690 -0.282 1.00 41.23 H new ATOM 0 HA VAL A 13 -8.460 8.967 -0.202 1.00 53.41 H new ATOM 0 HB VAL A 13 -8.810 6.962 2.066 1.00 14.45 H new ATOM 0 HG11 VAL A 13 -8.708 8.948 3.511 1.00 51.04 H new ATOM 0 HG12 VAL A 13 -7.211 8.737 2.571 1.00 51.04 H new ATOM 0 HG13 VAL A 13 -8.402 9.967 2.084 1.00 51.04 H new ATOM 0 HG21 VAL A 13 -10.875 8.192 2.595 1.00 51.51 H new ATOM 0 HG22 VAL A 13 -10.659 9.178 1.129 1.00 51.51 H new ATOM 0 HG23 VAL A 13 -10.954 7.429 0.990 1.00 51.51 H new ATOM 188 N ALA A 14 -6.648 6.262 0.271 1.00 41.03 N ATOM 189 CA ALA A 14 -5.283 5.753 0.334 1.00 52.31 C ATOM 190 C ALA A 14 -4.405 6.405 -0.727 1.00 61.32 C ATOM 191 O ALA A 14 -3.206 6.595 -0.525 1.00 40.11 O ATOM 192 CB ALA A 14 -5.276 4.240 0.170 1.00 54.13 C ATOM 0 H ALA A 14 -7.366 5.539 0.218 1.00 41.03 H new ATOM 0 HA ALA A 14 -4.873 6.004 1.312 1.00 52.31 H new ATOM 0 HB1 ALA A 14 -4.251 3.873 0.219 1.00 54.13 H new ATOM 0 HB2 ALA A 14 -5.863 3.785 0.968 1.00 54.13 H new ATOM 0 HB3 ALA A 14 -5.710 3.977 -0.795 1.00 54.13 H new ATOM 198 N TYR A 15 -5.009 6.750 -1.859 1.00 21.05 N ATOM 199 CA TYR A 15 -4.281 7.378 -2.954 1.00 62.41 C ATOM 200 C TYR A 15 -3.931 8.825 -2.616 1.00 54.11 C ATOM 201 O TYR A 15 -2.853 9.309 -2.961 1.00 73.12 O ATOM 202 CB TYR A 15 -5.110 7.331 -4.239 1.00 65.33 C ATOM 203 CG TYR A 15 -4.539 8.170 -5.359 1.00 22.41 C ATOM 204 CD1 TYR A 15 -3.188 8.118 -5.675 1.00 3.43 C ATOM 205 CD2 TYR A 15 -5.352 9.020 -6.102 1.00 72.51 C ATOM 206 CE1 TYR A 15 -2.661 8.884 -6.697 1.00 3.21 C ATOM 207 CE2 TYR A 15 -4.834 9.788 -7.125 1.00 10.34 C ATOM 208 CZ TYR A 15 -3.489 9.718 -7.420 1.00 52.34 C ATOM 209 OH TYR A 15 -2.969 10.483 -8.439 1.00 73.51 O ATOM 0 H TYR A 15 -6.002 6.605 -2.042 1.00 21.05 H new ATOM 0 HA TYR A 15 -3.355 6.824 -3.106 1.00 62.41 H new ATOM 0 HB2 TYR A 15 -5.187 6.297 -4.574 1.00 65.33 H new ATOM 0 HB3 TYR A 15 -6.122 7.672 -4.021 1.00 65.33 H new ATOM 0 HD1 TYR A 15 -2.537 7.466 -5.111 1.00 3.43 H new ATOM 0 HD2 TYR A 15 -6.406 9.080 -5.874 1.00 72.51 H new ATOM 0 HE1 TYR A 15 -1.607 8.830 -6.929 1.00 3.21 H new ATOM 0 HE2 TYR A 15 -5.480 10.442 -7.692 1.00 10.34 H new ATOM 0 HH TYR A 15 -3.685 11.013 -8.848 1.00 73.51 H new ATOM 219 N TRP A 16 -4.848 9.506 -1.939 1.00 73.12 N ATOM 220 CA TRP A 16 -4.637 10.894 -1.553 1.00 63.51 C ATOM 221 C TRP A 16 -3.565 11.004 -0.474 1.00 13.50 C ATOM 222 O TRP A 16 -2.684 11.861 -0.543 1.00 24.43 O ATOM 223 CB TRP A 16 -5.945 11.511 -1.052 1.00 51.20 C ATOM 224 CG TRP A 16 -6.933 11.778 -2.148 1.00 5.41 C ATOM 225 CD1 TRP A 16 -7.902 10.930 -2.600 1.00 32.23 C ATOM 226 CD2 TRP A 16 -7.045 12.970 -2.929 1.00 21.33 C ATOM 227 NE1 TRP A 16 -8.612 11.524 -3.615 1.00 1.25 N ATOM 228 CE2 TRP A 16 -8.105 12.778 -3.836 1.00 62.05 C ATOM 229 CE3 TRP A 16 -6.354 14.187 -2.950 1.00 14.11 C ATOM 230 CZ2 TRP A 16 -8.488 13.754 -4.753 1.00 61.12 C ATOM 231 CZ3 TRP A 16 -6.735 15.153 -3.860 1.00 33.30 C ATOM 232 CH2 TRP A 16 -7.795 14.934 -4.751 1.00 1.31 C ATOM 0 H TRP A 16 -5.745 9.118 -1.646 1.00 73.12 H new ATOM 0 HA TRP A 16 -4.298 11.440 -2.433 1.00 63.51 H new ATOM 0 HB2 TRP A 16 -6.397 10.842 -0.320 1.00 51.20 H new ATOM 0 HB3 TRP A 16 -5.724 12.445 -0.536 1.00 51.20 H new ATOM 0 HD1 TRP A 16 -8.084 9.937 -2.216 1.00 32.23 H new ATOM 0 HE1 TRP A 16 -9.390 11.101 -4.122 1.00 1.25 H new ATOM 0 HE3 TRP A 16 -5.537 14.367 -2.267 1.00 14.11 H new ATOM 0 HZ2 TRP A 16 -9.303 13.585 -5.441 1.00 61.12 H new ATOM 0 HZ3 TRP A 16 -6.207 16.095 -3.886 1.00 33.30 H new ATOM 0 HH2 TRP A 16 -8.070 15.711 -5.449 1.00 1.31 H new ATOM 243 N VAL A 17 -3.644 10.128 0.524 1.00 2.15 N ATOM 244 CA VAL A 17 -2.679 10.125 1.617 1.00 33.04 C ATOM 245 C VAL A 17 -1.297 9.710 1.128 1.00 71.52 C ATOM 246 O VAL A 17 -0.280 10.200 1.620 1.00 13.44 O ATOM 247 CB VAL A 17 -3.117 9.179 2.751 1.00 12.24 C ATOM 248 CG1 VAL A 17 -3.217 7.749 2.242 1.00 32.41 C ATOM 249 CG2 VAL A 17 -2.155 9.271 3.924 1.00 11.14 C ATOM 0 H VAL A 17 -4.366 9.412 0.597 1.00 2.15 H new ATOM 0 HA VAL A 17 -2.634 11.144 2.002 1.00 33.04 H new ATOM 0 HB VAL A 17 -4.104 9.486 3.097 1.00 12.24 H new ATOM 0 HG11 VAL A 17 -3.528 7.094 3.056 1.00 32.41 H new ATOM 0 HG12 VAL A 17 -3.950 7.700 1.437 1.00 32.41 H new ATOM 0 HG13 VAL A 17 -2.245 7.427 1.868 1.00 32.41 H new ATOM 0 HG21 VAL A 17 -2.481 8.596 4.715 1.00 11.14 H new ATOM 0 HG22 VAL A 17 -1.154 8.990 3.596 1.00 11.14 H new ATOM 0 HG23 VAL A 17 -2.140 10.293 4.303 1.00 11.14 H new ATOM 259 N GLY A 18 -1.267 8.802 0.157 1.00 25.25 N ATOM 260 CA GLY A 18 -0.004 8.337 -0.384 1.00 53.34 C ATOM 261 C GLY A 18 0.729 9.413 -1.160 1.00 53.24 C ATOM 262 O GLY A 18 1.944 9.562 -1.034 1.00 64.21 O ATOM 0 H GLY A 18 -2.095 8.381 -0.264 1.00 25.25 H new ATOM 0 HA2 GLY A 18 0.629 7.987 0.431 1.00 53.34 H new ATOM 0 HA3 GLY A 18 -0.185 7.483 -1.037 1.00 53.34 H new ATOM 266 N LYS A 19 -0.011 10.166 -1.967 1.00 70.32 N ATOM 267 CA LYS A 19 0.573 11.234 -2.767 1.00 53.13 C ATOM 268 C LYS A 19 0.956 12.424 -1.892 1.00 51.12 C ATOM 269 O LYS A 19 1.933 13.118 -2.166 1.00 3.31 O ATOM 270 CB LYS A 19 -0.408 11.681 -3.853 1.00 14.24 C ATOM 271 CG LYS A 19 -1.691 12.282 -3.303 1.00 4.13 C ATOM 272 CD LYS A 19 -2.569 12.836 -4.414 1.00 64.52 C ATOM 273 CE LYS A 19 -2.873 14.310 -4.202 1.00 31.10 C ATOM 274 NZ LYS A 19 -3.785 14.844 -5.250 1.00 44.42 N ATOM 0 H LYS A 19 -1.018 10.055 -2.084 1.00 70.32 H new ATOM 0 HA LYS A 19 1.476 10.847 -3.239 1.00 53.13 H new ATOM 0 HB2 LYS A 19 0.082 12.414 -4.494 1.00 14.24 H new ATOM 0 HB3 LYS A 19 -0.657 10.825 -4.481 1.00 14.24 H new ATOM 0 HG2 LYS A 19 -2.241 11.522 -2.748 1.00 4.13 H new ATOM 0 HG3 LYS A 19 -1.448 13.078 -2.599 1.00 4.13 H new ATOM 0 HD2 LYS A 19 -2.071 12.701 -5.374 1.00 64.52 H new ATOM 0 HD3 LYS A 19 -3.502 12.274 -4.457 1.00 64.52 H new ATOM 0 HE2 LYS A 19 -3.326 14.450 -3.221 1.00 31.10 H new ATOM 0 HE3 LYS A 19 -1.942 14.877 -4.207 1.00 31.10 H new ATOM 0 HZ1 LYS A 19 -3.429 15.762 -5.585 1.00 44.42 H new ATOM 0 HZ2 LYS A 19 -3.826 14.177 -6.047 1.00 44.42 H new ATOM 0 HZ3 LYS A 19 -4.738 14.966 -4.852 1.00 44.42 H new ATOM 288 N ALA A 20 0.181 12.649 -0.836 1.00 20.55 N ATOM 289 CA ALA A 20 0.441 13.750 0.081 1.00 34.51 C ATOM 290 C ALA A 20 1.686 13.486 0.919 1.00 13.42 C ATOM 291 O ALA A 20 2.355 14.417 1.369 1.00 63.22 O ATOM 292 CB ALA A 20 -0.764 13.984 0.980 1.00 62.42 C ATOM 0 H ALA A 20 -0.632 12.083 -0.595 1.00 20.55 H new ATOM 0 HA ALA A 20 0.619 14.648 -0.511 1.00 34.51 H new ATOM 0 HB1 ALA A 20 -0.556 14.810 1.660 1.00 62.42 H new ATOM 0 HB2 ALA A 20 -1.632 14.228 0.368 1.00 62.42 H new ATOM 0 HB3 ALA A 20 -0.969 13.082 1.556 1.00 62.42 H new ATOM 298 N LEU A 21 1.993 12.211 1.126 1.00 52.42 N ATOM 299 CA LEU A 21 3.158 11.821 1.912 1.00 13.21 C ATOM 300 C LEU A 21 4.435 11.930 1.083 1.00 22.40 C ATOM 301 O LEU A 21 5.519 12.153 1.620 1.00 12.40 O ATOM 302 CB LEU A 21 2.995 10.392 2.432 1.00 2.53 C ATOM 303 CG LEU A 21 2.982 10.229 3.952 1.00 14.43 C ATOM 304 CD1 LEU A 21 1.761 9.437 4.393 1.00 10.51 C ATOM 305 CD2 LEU A 21 4.259 9.550 4.426 1.00 45.43 C ATOM 0 H LEU A 21 1.451 11.428 0.760 1.00 52.42 H new ATOM 0 HA LEU A 21 3.237 12.501 2.760 1.00 13.21 H new ATOM 0 HB2 LEU A 21 2.065 9.986 2.035 1.00 2.53 H new ATOM 0 HB3 LEU A 21 3.805 9.785 2.028 1.00 2.53 H new ATOM 0 HG LEU A 21 2.931 11.219 4.404 1.00 14.43 H new ATOM 0 HD11 LEU A 21 1.768 9.331 5.478 1.00 10.51 H new ATOM 0 HD12 LEU A 21 0.856 9.962 4.086 1.00 10.51 H new ATOM 0 HD13 LEU A 21 1.782 8.450 3.932 1.00 10.51 H new ATOM 0 HD21 LEU A 21 4.233 9.442 5.510 1.00 45.43 H new ATOM 0 HD22 LEU A 21 4.340 8.566 3.965 1.00 45.43 H new ATOM 0 HD23 LEU A 21 5.120 10.155 4.142 1.00 45.43 H new ATOM 317 N GLY A 22 4.297 11.772 -0.229 1.00 14.14 N ATOM 318 CA GLY A 22 5.445 11.858 -1.111 1.00 1.40 C ATOM 319 C GLY A 22 5.328 10.935 -2.308 1.00 20.42 C ATOM 320 O GLY A 22 4.531 10.000 -2.302 1.00 24.24 O ATOM 0 H GLY A 22 3.410 11.586 -0.697 1.00 14.14 H new ATOM 0 HA2 GLY A 22 5.556 12.885 -1.458 1.00 1.40 H new ATOM 0 HA3 GLY A 22 6.348 11.611 -0.552 1.00 1.40 H new ATOM 324 N ASN A 23 6.123 11.201 -3.340 1.00 73.45 N ATOM 325 CA ASN A 23 6.104 10.389 -4.550 1.00 32.32 C ATOM 326 C ASN A 23 7.052 9.201 -4.424 1.00 43.13 C ATOM 327 O ASN A 23 7.939 9.010 -5.256 1.00 63.24 O ATOM 328 CB ASN A 23 6.490 11.236 -5.765 1.00 74.33 C ATOM 329 CG ASN A 23 5.572 12.431 -5.951 1.00 42.34 C ATOM 330 OD1 ASN A 23 5.845 13.521 -5.446 1.00 52.13 O ATOM 331 ND2 ASN A 23 4.479 12.232 -6.678 1.00 54.31 N ATOM 0 H ASN A 23 6.789 11.974 -3.362 1.00 73.45 H new ATOM 0 HA ASN A 23 5.091 10.010 -4.686 1.00 32.32 H new ATOM 0 HB2 ASN A 23 7.517 11.584 -5.651 1.00 74.33 H new ATOM 0 HB3 ASN A 23 6.461 10.616 -6.661 1.00 74.33 H new ATOM 0 HD21 ASN A 23 3.826 12.999 -6.837 1.00 54.31 H new ATOM 0 HD22 ASN A 23 4.293 11.312 -7.077 1.00 54.31 H new ATOM 338 N LEU A 24 6.857 8.405 -3.378 1.00 3.33 N ATOM 339 CA LEU A 24 7.694 7.235 -3.143 1.00 13.42 C ATOM 340 C LEU A 24 7.149 6.398 -1.988 1.00 13.43 C ATOM 341 O LEU A 24 7.911 5.795 -1.232 1.00 44.44 O ATOM 342 CB LEU A 24 9.131 7.663 -2.845 1.00 54.53 C ATOM 343 CG LEU A 24 9.346 8.427 -1.538 1.00 63.52 C ATOM 344 CD1 LEU A 24 10.722 8.127 -0.962 1.00 21.22 C ATOM 345 CD2 LEU A 24 9.175 9.923 -1.763 1.00 71.44 C ATOM 0 H LEU A 24 6.127 8.549 -2.680 1.00 3.33 H new ATOM 0 HA LEU A 24 7.684 6.624 -4.046 1.00 13.42 H new ATOM 0 HB2 LEU A 24 9.758 6.772 -2.829 1.00 54.53 H new ATOM 0 HB3 LEU A 24 9.482 8.285 -3.668 1.00 54.53 H new ATOM 0 HG LEU A 24 8.596 8.098 -0.819 1.00 63.52 H new ATOM 0 HD11 LEU A 24 10.856 8.680 -0.032 1.00 21.22 H new ATOM 0 HD12 LEU A 24 10.809 7.059 -0.764 1.00 21.22 H new ATOM 0 HD13 LEU A 24 11.489 8.427 -1.676 1.00 21.22 H new ATOM 0 HD21 LEU A 24 9.331 10.452 -0.823 1.00 71.44 H new ATOM 0 HD22 LEU A 24 9.903 10.266 -2.498 1.00 71.44 H new ATOM 0 HD23 LEU A 24 8.168 10.123 -2.129 1.00 71.44 H new ATOM 357 N SER A 25 5.826 6.366 -1.861 1.00 70.03 N ATOM 358 CA SER A 25 5.180 5.608 -0.797 1.00 15.30 C ATOM 359 C SER A 25 4.942 4.162 -1.228 1.00 22.00 C ATOM 360 O SER A 25 5.124 3.232 -0.445 1.00 41.21 O ATOM 361 CB SER A 25 3.852 6.260 -0.408 1.00 30.04 C ATOM 362 OG SER A 25 4.028 7.177 0.658 1.00 34.42 O ATOM 0 H SER A 25 5.182 6.856 -2.481 1.00 70.03 H new ATOM 0 HA SER A 25 5.843 5.608 0.068 1.00 15.30 H new ATOM 0 HB2 SER A 25 3.430 6.776 -1.270 1.00 30.04 H new ATOM 0 HB3 SER A 25 3.137 5.491 -0.116 1.00 30.04 H new ATOM 0 HG SER A 25 3.165 7.582 0.887 1.00 34.42 H new ATOM 368 N ASP A 26 4.535 3.985 -2.480 1.00 21.45 N ATOM 369 CA ASP A 26 4.271 2.655 -3.019 1.00 61.21 C ATOM 370 C ASP A 26 5.575 1.947 -3.374 1.00 72.24 C ATOM 371 O ASP A 26 5.677 0.724 -3.268 1.00 62.43 O ATOM 372 CB ASP A 26 3.375 2.752 -4.254 1.00 14.35 C ATOM 373 CG ASP A 26 2.639 1.456 -4.536 1.00 75.40 C ATOM 374 OD1 ASP A 26 2.827 0.893 -5.635 1.00 33.25 O ATOM 375 OD2 ASP A 26 1.877 1.003 -3.656 1.00 14.23 O ATOM 0 H ASP A 26 4.380 4.746 -3.141 1.00 21.45 H new ATOM 0 HA ASP A 26 3.758 2.072 -2.254 1.00 61.21 H new ATOM 0 HB2 ASP A 26 2.651 3.555 -4.113 1.00 14.35 H new ATOM 0 HB3 ASP A 26 3.981 3.018 -5.120 1.00 14.35 H new ATOM 381 N VAL A 27 6.568 2.721 -3.796 1.00 3.33 N ATOM 382 CA VAL A 27 7.866 2.168 -4.166 1.00 10.22 C ATOM 383 C VAL A 27 8.588 1.599 -2.950 1.00 0.30 C ATOM 384 O VAL A 27 9.341 0.632 -3.059 1.00 62.21 O ATOM 385 CB VAL A 27 8.761 3.232 -4.830 1.00 3.52 C ATOM 386 CG1 VAL A 27 9.195 4.276 -3.814 1.00 55.30 C ATOM 387 CG2 VAL A 27 9.969 2.578 -5.484 1.00 13.20 C ATOM 0 H VAL A 27 6.499 3.734 -3.891 1.00 3.33 H new ATOM 0 HA VAL A 27 7.677 1.367 -4.880 1.00 10.22 H new ATOM 0 HB VAL A 27 8.183 3.734 -5.606 1.00 3.52 H new ATOM 0 HG11 VAL A 27 9.826 5.018 -4.302 1.00 55.30 H new ATOM 0 HG12 VAL A 27 8.315 4.766 -3.397 1.00 55.30 H new ATOM 0 HG13 VAL A 27 9.755 3.793 -3.013 1.00 55.30 H new ATOM 0 HG21 VAL A 27 10.590 3.344 -5.948 1.00 13.20 H new ATOM 0 HG22 VAL A 27 10.549 2.048 -4.729 1.00 13.20 H new ATOM 0 HG23 VAL A 27 9.634 1.873 -6.244 1.00 13.20 H new ATOM 397 N ASN A 28 8.352 2.204 -1.791 1.00 4.35 N ATOM 398 CA ASN A 28 8.980 1.759 -0.554 1.00 4.01 C ATOM 399 C ASN A 28 8.590 0.319 -0.234 1.00 65.21 C ATOM 400 O ASN A 28 9.403 -0.457 0.268 1.00 72.35 O ATOM 401 CB ASN A 28 8.583 2.674 0.604 1.00 73.32 C ATOM 402 CG ASN A 28 9.465 2.484 1.823 1.00 71.43 C ATOM 403 OD1 ASN A 28 10.664 2.762 1.785 1.00 11.15 O ATOM 404 ND2 ASN A 28 8.873 2.007 2.912 1.00 21.22 N ATOM 0 H ASN A 28 7.729 3.005 -1.683 1.00 4.35 H new ATOM 0 HA ASN A 28 10.061 1.804 -0.689 1.00 4.01 H new ATOM 0 HB2 ASN A 28 8.639 3.713 0.278 1.00 73.32 H new ATOM 0 HB3 ASN A 28 7.545 2.481 0.876 1.00 73.32 H new ATOM 0 HD21 ASN A 28 9.415 1.857 3.763 1.00 21.22 H new ATOM 0 HD22 ASN A 28 7.876 1.791 2.897 1.00 21.22 H new ATOM 411 N GLN A 29 7.343 -0.030 -0.532 1.00 4.22 N ATOM 412 CA GLN A 29 6.846 -1.377 -0.276 1.00 34.13 C ATOM 413 C GLN A 29 7.330 -2.348 -1.347 1.00 42.53 C ATOM 414 O GLN A 29 7.519 -3.535 -1.083 1.00 70.15 O ATOM 415 CB GLN A 29 5.317 -1.376 -0.222 1.00 12.34 C ATOM 416 CG GLN A 29 4.747 -0.521 0.897 1.00 44.34 C ATOM 417 CD GLN A 29 4.287 -1.345 2.084 1.00 40.34 C ATOM 418 OE1 GLN A 29 3.089 -1.475 2.337 1.00 64.31 O ATOM 419 NE2 GLN A 29 5.238 -1.906 2.820 1.00 5.31 N ATOM 0 H GLN A 29 6.659 0.600 -0.950 1.00 4.22 H new ATOM 0 HA GLN A 29 7.236 -1.705 0.687 1.00 34.13 H new ATOM 0 HB2 GLN A 29 4.929 -1.018 -1.175 1.00 12.34 H new ATOM 0 HB3 GLN A 29 4.966 -2.401 -0.100 1.00 12.34 H new ATOM 0 HG2 GLN A 29 5.503 0.192 1.226 1.00 44.34 H new ATOM 0 HG3 GLN A 29 3.907 0.059 0.514 1.00 44.34 H new ATOM 0 HE21 GLN A 29 6.219 -1.772 2.574 1.00 5.31 H new ATOM 0 HE22 GLN A 29 4.988 -2.471 3.632 1.00 5.31 H new ATOM 428 N ALA A 30 7.526 -1.835 -2.558 1.00 40.40 N ATOM 429 CA ALA A 30 7.990 -2.658 -3.669 1.00 74.42 C ATOM 430 C ALA A 30 9.379 -3.223 -3.392 1.00 1.34 C ATOM 431 O ALA A 30 9.730 -4.299 -3.876 1.00 34.35 O ATOM 432 CB ALA A 30 7.993 -1.849 -4.958 1.00 2.42 C ATOM 0 H ALA A 30 7.371 -0.855 -2.794 1.00 40.40 H new ATOM 0 HA ALA A 30 7.303 -3.497 -3.780 1.00 74.42 H new ATOM 0 HB1 ALA A 30 8.341 -2.475 -5.780 1.00 2.42 H new ATOM 0 HB2 ALA A 30 6.983 -1.500 -5.171 1.00 2.42 H new ATOM 0 HB3 ALA A 30 8.657 -0.992 -4.848 1.00 2.42 H new ATOM 438 N SER A 31 10.166 -2.490 -2.611 1.00 21.44 N ATOM 439 CA SER A 31 11.520 -2.916 -2.276 1.00 71.44 C ATOM 440 C SER A 31 11.508 -4.298 -1.630 1.00 53.33 C ATOM 441 O SER A 31 12.509 -5.016 -1.657 1.00 21.25 O ATOM 442 CB SER A 31 12.175 -1.905 -1.332 1.00 2.13 C ATOM 443 OG SER A 31 11.560 -1.924 -0.056 1.00 74.41 O ATOM 0 H SER A 31 9.890 -1.599 -2.199 1.00 21.44 H new ATOM 0 HA SER A 31 12.098 -2.969 -3.198 1.00 71.44 H new ATOM 0 HB2 SER A 31 13.236 -2.132 -1.231 1.00 2.13 H new ATOM 0 HB3 SER A 31 12.103 -0.905 -1.759 1.00 2.13 H new ATOM 0 HG SER A 31 10.627 -1.635 -0.138 1.00 74.41 H new ATOM 449 N ARG A 32 10.371 -4.664 -1.048 1.00 71.35 N ATOM 450 CA ARG A 32 10.230 -5.959 -0.393 1.00 1.24 C ATOM 451 C ARG A 32 10.240 -7.089 -1.418 1.00 52.33 C ATOM 452 O ARG A 32 10.413 -8.257 -1.066 1.00 2.43 O ATOM 453 CB ARG A 32 8.933 -6.004 0.419 1.00 61.02 C ATOM 454 CG ARG A 32 8.764 -7.284 1.223 1.00 61.32 C ATOM 455 CD ARG A 32 7.584 -7.188 2.178 1.00 53.21 C ATOM 456 NE ARG A 32 8.012 -6.985 3.560 1.00 1.22 N ATOM 457 CZ ARG A 32 7.238 -7.226 4.612 1.00 62.42 C ATOM 458 NH1 ARG A 32 6.002 -7.674 4.441 1.00 64.31 N ATOM 459 NH2 ARG A 32 7.699 -7.016 5.838 1.00 62.14 N ATOM 0 H ARG A 32 9.534 -4.082 -1.017 1.00 71.35 H new ATOM 0 HA ARG A 32 11.077 -6.093 0.280 1.00 1.24 H new ATOM 0 HB2 ARG A 32 8.909 -5.152 1.098 1.00 61.02 H new ATOM 0 HB3 ARG A 32 8.086 -5.895 -0.258 1.00 61.02 H new ATOM 0 HG2 ARG A 32 8.618 -8.125 0.545 1.00 61.32 H new ATOM 0 HG3 ARG A 32 9.675 -7.484 1.787 1.00 61.32 H new ATOM 0 HD2 ARG A 32 6.938 -6.364 1.874 1.00 53.21 H new ATOM 0 HD3 ARG A 32 6.990 -8.100 2.113 1.00 53.21 H new ATOM 0 HE ARG A 32 8.957 -6.639 3.726 1.00 1.22 H new ATOM 0 HH11 ARG A 32 5.643 -7.834 3.500 1.00 64.31 H new ATOM 0 HH12 ARG A 32 5.410 -7.858 5.251 1.00 64.31 H new ATOM 0 HH21 ARG A 32 8.649 -6.669 5.973 1.00 62.14 H new ATOM 0 HH22 ARG A 32 7.104 -7.201 6.645 1.00 62.14 H new ATOM 473 N ILE A 33 10.054 -6.735 -2.685 1.00 62.45 N ATOM 474 CA ILE A 33 10.044 -7.721 -3.759 1.00 35.23 C ATOM 475 C ILE A 33 10.868 -7.244 -4.950 1.00 52.55 C ATOM 476 O ILE A 33 10.887 -7.885 -6.000 1.00 64.51 O ATOM 477 CB ILE A 33 8.608 -8.024 -4.231 1.00 41.04 C ATOM 478 CG1 ILE A 33 7.658 -8.091 -3.033 1.00 42.24 C ATOM 479 CG2 ILE A 33 8.573 -9.326 -5.017 1.00 51.03 C ATOM 480 CD1 ILE A 33 7.029 -6.761 -2.685 1.00 61.52 C ATOM 0 H ILE A 33 9.908 -5.774 -2.993 1.00 62.45 H new ATOM 0 HA ILE A 33 10.486 -8.632 -3.356 1.00 35.23 H new ATOM 0 HB ILE A 33 8.278 -7.218 -4.887 1.00 41.04 H new ATOM 0 HG12 ILE A 33 6.869 -8.812 -3.245 1.00 42.24 H new ATOM 0 HG13 ILE A 33 8.205 -8.463 -2.166 1.00 42.24 H new ATOM 0 HG21 ILE A 33 7.553 -9.527 -5.344 1.00 51.03 H new ATOM 0 HG22 ILE A 33 9.223 -9.243 -5.888 1.00 51.03 H new ATOM 0 HG23 ILE A 33 8.918 -10.143 -4.383 1.00 51.03 H new ATOM 0 HD11 ILE A 33 6.368 -6.884 -1.827 1.00 61.52 H new ATOM 0 HD12 ILE A 33 7.811 -6.042 -2.441 1.00 61.52 H new ATOM 0 HD13 ILE A 33 6.454 -6.397 -3.536 1.00 61.52 H new ATOM 492 N ASN A 34 11.551 -6.117 -4.776 1.00 34.50 N ATOM 493 CA ASN A 34 12.379 -5.555 -5.837 1.00 64.34 C ATOM 494 C ASN A 34 13.844 -5.502 -5.412 1.00 45.52 C ATOM 495 O ASN A 34 14.709 -6.093 -6.059 1.00 23.34 O ATOM 496 CB ASN A 34 11.892 -4.150 -6.203 1.00 70.44 C ATOM 497 CG ASN A 34 10.990 -4.151 -7.422 1.00 74.30 C ATOM 498 OD1 ASN A 34 11.457 -4.252 -8.555 1.00 45.13 O ATOM 499 ND2 ASN A 34 9.687 -4.037 -7.192 1.00 74.50 N ATOM 0 H ASN A 34 11.547 -5.576 -3.912 1.00 34.50 H new ATOM 0 HA ASN A 34 12.295 -6.201 -6.711 1.00 64.34 H new ATOM 0 HB2 ASN A 34 11.354 -3.723 -5.357 1.00 70.44 H new ATOM 0 HB3 ASN A 34 12.752 -3.508 -6.391 1.00 70.44 H new ATOM 0 HD21 ASN A 34 9.030 -4.031 -7.972 1.00 74.50 H new ATOM 0 HD22 ASN A 34 9.343 -3.956 -6.235 1.00 74.50 H new ATOM 506 N ARG A 35 14.114 -4.791 -4.322 1.00 21.33 N ATOM 507 CA ARG A 35 15.474 -4.661 -3.811 1.00 22.15 C ATOM 508 C ARG A 35 16.364 -3.941 -4.818 1.00 63.23 C ATOM 509 O ARG A 35 17.592 -3.970 -4.710 1.00 64.23 O ATOM 510 CB ARG A 35 16.055 -6.041 -3.493 1.00 22.22 C ATOM 511 CG ARG A 35 15.135 -6.910 -2.653 1.00 13.14 C ATOM 512 CD ARG A 35 15.026 -6.391 -1.227 1.00 23.15 C ATOM 513 NE ARG A 35 14.013 -7.109 -0.460 1.00 34.14 N ATOM 514 CZ ARG A 35 13.740 -6.856 0.816 1.00 25.44 C ATOM 515 NH1 ARG A 35 14.401 -5.905 1.462 1.00 3.11 N ATOM 516 NH2 ARG A 35 12.802 -7.551 1.447 1.00 22.04 N ATOM 0 H ARG A 35 13.409 -4.296 -3.776 1.00 21.33 H new ATOM 0 HA ARG A 35 15.439 -4.070 -2.896 1.00 22.15 H new ATOM 0 HB2 ARG A 35 16.275 -6.557 -4.427 1.00 22.22 H new ATOM 0 HB3 ARG A 35 17.002 -5.915 -2.968 1.00 22.22 H new ATOM 0 HG2 ARG A 35 14.145 -6.939 -3.108 1.00 13.14 H new ATOM 0 HG3 ARG A 35 15.510 -7.933 -2.641 1.00 13.14 H new ATOM 0 HD2 ARG A 35 15.992 -6.487 -0.731 1.00 23.15 H new ATOM 0 HD3 ARG A 35 14.782 -5.329 -1.245 1.00 23.15 H new ATOM 0 HE ARG A 35 13.486 -7.845 -0.929 1.00 34.14 H new ATOM 0 HH11 ARG A 35 15.120 -5.366 0.980 1.00 3.11 H new ATOM 0 HH12 ARG A 35 14.190 -5.712 2.441 1.00 3.11 H new ATOM 0 HH21 ARG A 35 12.289 -8.281 0.953 1.00 22.04 H new ATOM 0 HH22 ARG A 35 12.594 -7.355 2.426 1.00 22.04 H new ATOM 530 N LYS A 36 15.741 -3.294 -5.797 1.00 12.42 N ATOM 531 CA LYS A 36 16.476 -2.565 -6.823 1.00 2.45 C ATOM 532 C LYS A 36 17.125 -1.313 -6.243 1.00 1.40 C ATOM 533 O LYS A 36 18.191 -0.888 -6.691 1.00 71.03 O ATOM 534 CB LYS A 36 15.542 -2.182 -7.974 1.00 44.42 C ATOM 535 CG LYS A 36 14.311 -1.415 -7.527 1.00 34.24 C ATOM 536 CD LYS A 36 14.253 -0.036 -8.161 1.00 72.05 C ATOM 537 CE LYS A 36 12.824 0.366 -8.494 1.00 24.01 C ATOM 538 NZ LYS A 36 12.417 -0.109 -9.846 1.00 1.43 N ATOM 0 H LYS A 36 14.727 -3.260 -5.901 1.00 12.42 H new ATOM 0 HA LYS A 36 17.263 -3.217 -7.203 1.00 2.45 H new ATOM 0 HB2 LYS A 36 16.095 -1.578 -8.694 1.00 44.42 H new ATOM 0 HB3 LYS A 36 15.227 -3.088 -8.492 1.00 44.42 H new ATOM 0 HG2 LYS A 36 13.415 -1.976 -7.792 1.00 34.24 H new ATOM 0 HG3 LYS A 36 14.316 -1.317 -6.441 1.00 34.24 H new ATOM 0 HD2 LYS A 36 14.689 0.696 -7.482 1.00 72.05 H new ATOM 0 HD3 LYS A 36 14.856 -0.027 -9.069 1.00 72.05 H new ATOM 0 HE2 LYS A 36 12.147 -0.045 -7.745 1.00 24.01 H new ATOM 0 HE3 LYS A 36 12.731 1.451 -8.447 1.00 24.01 H new ATOM 0 HZ1 LYS A 36 11.438 0.184 -10.037 1.00 1.43 H new ATOM 0 HZ2 LYS A 36 13.048 0.303 -10.563 1.00 1.43 H new ATOM 0 HZ3 LYS A 36 12.481 -1.146 -9.883 1.00 1.43 H new ATOM 552 N LYS A 37 16.477 -0.728 -5.242 1.00 43.25 N ATOM 553 CA LYS A 37 16.993 0.474 -4.596 1.00 1.24 C ATOM 554 C LYS A 37 18.242 0.160 -3.776 1.00 32.33 C ATOM 555 O LYS A 37 19.107 1.016 -3.592 1.00 55.43 O ATOM 556 CB LYS A 37 15.921 1.094 -3.697 1.00 14.44 C ATOM 557 CG LYS A 37 16.052 2.599 -3.543 1.00 40.51 C ATOM 558 CD LYS A 37 15.837 3.316 -4.865 1.00 34.31 C ATOM 559 CE LYS A 37 14.503 4.049 -4.892 1.00 44.51 C ATOM 560 NZ LYS A 37 13.361 3.128 -4.639 1.00 14.35 N ATOM 0 H LYS A 37 15.594 -1.066 -4.860 1.00 43.25 H new ATOM 0 HA LYS A 37 17.263 1.187 -5.375 1.00 1.24 H new ATOM 0 HB2 LYS A 37 14.938 0.863 -4.107 1.00 14.44 H new ATOM 0 HB3 LYS A 37 15.973 0.631 -2.712 1.00 14.44 H new ATOM 0 HG2 LYS A 37 15.326 2.955 -2.813 1.00 40.51 H new ATOM 0 HG3 LYS A 37 17.041 2.841 -3.153 1.00 40.51 H new ATOM 0 HD2 LYS A 37 16.647 4.026 -5.031 1.00 34.31 H new ATOM 0 HD3 LYS A 37 15.874 2.595 -5.681 1.00 34.31 H new ATOM 0 HE2 LYS A 37 14.507 4.838 -4.140 1.00 44.51 H new ATOM 0 HE3 LYS A 37 14.373 4.532 -5.861 1.00 44.51 H new ATOM 0 HZ1 LYS A 37 12.471 3.600 -4.896 1.00 14.35 H new ATOM 0 HZ2 LYS A 37 13.475 2.268 -5.213 1.00 14.35 H new ATOM 0 HZ3 LYS A 37 13.339 2.871 -3.631 1.00 14.35 H new ATOM 574 N LYS A 38 18.326 -1.073 -3.288 1.00 41.54 N ATOM 575 CA LYS A 38 19.469 -1.502 -2.489 1.00 31.12 C ATOM 576 C LYS A 38 19.686 -0.569 -1.304 1.00 61.01 C ATOM 577 O LYS A 38 20.808 -0.414 -0.821 1.00 73.43 O ATOM 578 CB LYS A 38 20.731 -1.549 -3.352 1.00 44.52 C ATOM 579 CG LYS A 38 21.806 -2.472 -2.807 1.00 54.14 C ATOM 580 CD LYS A 38 23.048 -2.461 -3.684 1.00 41.24 C ATOM 581 CE LYS A 38 24.177 -1.672 -3.041 1.00 25.53 C ATOM 582 NZ LYS A 38 25.249 -2.562 -2.515 1.00 25.22 N ATOM 0 H LYS A 38 17.617 -1.792 -3.431 1.00 41.54 H new ATOM 0 HA LYS A 38 19.259 -2.501 -2.108 1.00 31.12 H new ATOM 0 HB2 LYS A 38 20.462 -1.873 -4.357 1.00 44.52 H new ATOM 0 HB3 LYS A 38 21.139 -0.542 -3.440 1.00 44.52 H new ATOM 0 HG2 LYS A 38 22.071 -2.166 -1.795 1.00 54.14 H new ATOM 0 HG3 LYS A 38 21.415 -3.487 -2.740 1.00 54.14 H new ATOM 0 HD2 LYS A 38 23.376 -3.485 -3.866 1.00 41.24 H new ATOM 0 HD3 LYS A 38 22.806 -2.027 -4.654 1.00 41.24 H new ATOM 0 HE2 LYS A 38 24.602 -0.985 -3.773 1.00 25.53 H new ATOM 0 HE3 LYS A 38 23.778 -1.065 -2.228 1.00 25.53 H new ATOM 0 HZ1 LYS A 38 26.000 -1.985 -2.085 1.00 25.22 H new ATOM 0 HZ2 LYS A 38 24.849 -3.200 -1.798 1.00 25.22 H new ATOM 0 HZ3 LYS A 38 25.648 -3.123 -3.294 1.00 25.22 H new ATOM 596 N HIS A 39 18.604 0.052 -0.839 1.00 62.14 N ATOM 597 CA HIS A 39 18.677 0.970 0.293 1.00 62.34 C ATOM 598 C HIS A 39 19.615 2.135 -0.012 1.00 52.31 C ATOM 599 O HIS A 39 19.190 3.162 -0.540 1.00 45.12 O ATOM 600 CB HIS A 39 19.153 0.233 1.546 1.00 2.21 C ATOM 601 CG HIS A 39 18.380 0.588 2.779 1.00 43.14 C ATOM 602 ND1 HIS A 39 18.843 1.477 3.727 1.00 2.44 N ATOM 603 CD2 HIS A 39 17.169 0.171 3.216 1.00 44.52 C ATOM 604 CE1 HIS A 39 17.951 1.589 4.695 1.00 23.11 C ATOM 605 NE2 HIS A 39 16.926 0.806 4.409 1.00 32.34 N ATOM 0 H HIS A 39 17.668 -0.064 -1.228 1.00 62.14 H new ATOM 0 HA HIS A 39 17.678 1.367 0.471 1.00 62.34 H new ATOM 0 HB2 HIS A 39 19.078 -0.841 1.376 1.00 2.21 H new ATOM 0 HB3 HIS A 39 20.207 0.457 1.711 1.00 2.21 H new ATOM 0 HD2 HIS A 39 16.515 -0.531 2.719 1.00 44.52 H new ATOM 0 HE1 HIS A 39 18.044 2.214 5.571 1.00 23.11 H new ATOM 0 HE2 HIS A 39 16.090 0.692 4.982 1.00 32.34 H new TER 614 HIS A 39