USER MOD reduce.3.24.130724 H: found=0, std=0, add=377, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 375 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 Set 1.1: A 27 HIS :FLIP no HE2:sc= -3.28! C(o=-3.6!,f=-2!) USER MOD Set 1.2: A 47 THR OG1 : rot 70:sc= 1.25 USER MOD Set 2.1: A 7 ASN : amide:sc= -2.17 K(o=-1.7,f=-3.2) USER MOD Set 2.2: A 53 ASN : amide:sc= 0.513 K(o=-1.7,f=-6.6!) USER MOD Single : A 6 ASN :FLIP amide:sc= -2.35! F(o=-3.5,f=-2.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 61:sc= 0.3 USER MOD Single : A 15 THR OG1 : rot -76:sc= 1.26 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -4.07 K(o=-4.1,f=-9.3!) USER MOD Single : A 29 HIS : no HD1:sc= -0.155 X(o=-0.16,f=-0.14) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.736 X(o=-0.74,f=-1.1) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -123:sc=-0.00152 (180deg=-0.0391) USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 4 -1.557 6.842 -3.386 1.00 61.43 N ATOM 37 CA VAL A 4 -2.860 7.433 -3.665 1.00 12.01 C ATOM 38 C VAL A 4 -3.050 8.733 -2.892 1.00 12.23 C ATOM 39 O VAL A 4 -2.377 8.977 -1.891 1.00 71.13 O ATOM 40 CB VAL A 4 -4.004 6.465 -3.308 1.00 63.34 C ATOM 41 CG1 VAL A 4 -3.972 5.244 -4.215 1.00 71.11 C ATOM 42 CG2 VAL A 4 -3.918 6.055 -1.846 1.00 0.22 C ATOM 0 HA VAL A 4 -2.891 7.641 -4.735 1.00 12.01 H new ATOM 0 HB VAL A 4 -4.953 6.979 -3.462 1.00 63.34 H new ATOM 0 HG11 VAL A 4 -4.787 4.571 -3.948 1.00 71.11 H new ATOM 0 HG12 VAL A 4 -4.086 5.558 -5.252 1.00 71.11 H new ATOM 0 HG13 VAL A 4 -3.020 4.726 -4.095 1.00 71.11 H new ATOM 0 HG21 VAL A 4 -4.734 5.371 -1.611 1.00 0.22 H new ATOM 0 HG22 VAL A 4 -2.965 5.559 -1.663 1.00 0.22 H new ATOM 0 HG23 VAL A 4 -3.994 6.940 -1.215 1.00 0.22 H new ATOM 52 N GLY A 5 -3.973 9.566 -3.363 1.00 14.21 N ATOM 53 CA GLY A 5 -4.236 10.832 -2.703 1.00 73.15 C ATOM 54 C GLY A 5 -5.577 11.421 -3.093 1.00 54.12 C ATOM 55 O GLY A 5 -6.288 10.865 -3.929 1.00 63.25 O ATOM 0 H GLY A 5 -4.543 9.387 -4.190 1.00 14.21 H new ATOM 0 HA2 GLY A 5 -4.206 10.688 -1.623 1.00 73.15 H new ATOM 0 HA3 GLY A 5 -3.445 11.540 -2.953 1.00 73.15 H new ATOM 59 N ASN A 6 -5.926 12.550 -2.484 1.00 45.02 N ATOM 60 CA ASN A 6 -7.192 13.214 -2.771 1.00 30.02 C ATOM 61 C ASN A 6 -7.357 13.446 -4.270 1.00 14.45 C ATOM 62 O ASN A 6 -8.313 12.969 -4.880 1.00 64.22 O ATOM 63 CB ASN A 6 -7.273 14.547 -2.025 1.00 11.24 C ATOM 64 CG ASN A 6 -5.946 15.281 -2.006 1.00 20.24 C ATOM 65 OD1 ASN A 6 -5.127 14.995 -1.000 1.00 0.02 O flip ATOM 66 ND2 ASN A 6 -5.661 16.094 -2.885 1.00 42.51 N flip ATOM 0 H ASN A 6 -5.350 13.024 -1.789 1.00 45.02 H new ATOM 0 HA ASN A 6 -7.999 12.565 -2.431 1.00 30.02 H new ATOM 0 HB2 ASN A 6 -8.027 15.178 -2.495 1.00 11.24 H new ATOM 0 HB3 ASN A 6 -7.601 14.368 -1.001 1.00 11.24 H new ATOM 0 HD21 ASN A 6 -6.321 16.282 -3.639 1.00 42.51 H new ATOM 0 HD22 ASN A 6 -4.764 16.580 -2.859 1.00 42.51 H new ATOM 73 N ASN A 7 -6.419 14.183 -4.856 1.00 32.03 N ATOM 74 CA ASN A 7 -6.461 14.479 -6.283 1.00 64.01 C ATOM 75 C ASN A 7 -6.581 13.197 -7.101 1.00 63.23 C ATOM 76 O ASN A 7 -5.792 12.266 -6.937 1.00 33.45 O ATOM 77 CB ASN A 7 -5.207 15.249 -6.702 1.00 44.01 C ATOM 78 CG ASN A 7 -5.417 16.751 -6.683 1.00 21.24 C ATOM 79 OD1 ASN A 7 -6.407 17.257 -7.211 1.00 44.14 O ATOM 80 ND2 ASN A 7 -4.484 17.471 -6.071 1.00 24.31 N ATOM 0 H ASN A 7 -5.621 14.586 -4.365 1.00 32.03 H new ATOM 0 HA ASN A 7 -7.339 15.095 -6.475 1.00 64.01 H new ATOM 0 HB2 ASN A 7 -4.386 14.991 -6.034 1.00 44.01 H new ATOM 0 HB3 ASN A 7 -4.912 14.939 -7.704 1.00 44.01 H new ATOM 0 HD21 ASN A 7 -4.572 18.486 -6.025 1.00 24.31 H new ATOM 0 HD22 ASN A 7 -3.680 17.009 -5.647 1.00 24.31 H new ATOM 87 N LYS A 8 -7.572 13.156 -7.985 1.00 34.14 N ATOM 88 CA LYS A 8 -7.796 11.990 -8.831 1.00 32.11 C ATOM 89 C LYS A 8 -6.649 11.807 -9.820 1.00 13.13 C ATOM 90 O LYS A 8 -6.276 10.682 -10.153 1.00 33.35 O ATOM 91 CB LYS A 8 -9.119 12.130 -9.588 1.00 22.10 C ATOM 92 CG LYS A 8 -10.263 12.635 -8.726 1.00 4.32 C ATOM 93 CD LYS A 8 -11.610 12.369 -9.375 1.00 33.51 C ATOM 94 CE LYS A 8 -12.753 12.917 -8.534 1.00 5.24 C ATOM 95 NZ LYS A 8 -14.074 12.708 -9.188 1.00 23.20 N ATOM 0 H LYS A 8 -8.234 13.918 -8.134 1.00 34.14 H new ATOM 0 HA LYS A 8 -7.843 11.110 -8.189 1.00 32.11 H new ATOM 0 HB2 LYS A 8 -8.978 12.813 -10.426 1.00 22.10 H new ATOM 0 HB3 LYS A 8 -9.392 11.162 -10.008 1.00 22.10 H new ATOM 0 HG2 LYS A 8 -10.226 12.150 -7.751 1.00 4.32 H new ATOM 0 HG3 LYS A 8 -10.146 13.705 -8.555 1.00 4.32 H new ATOM 0 HD2 LYS A 8 -11.634 12.825 -10.365 1.00 33.51 H new ATOM 0 HD3 LYS A 8 -11.742 11.296 -9.515 1.00 33.51 H new ATOM 0 HE2 LYS A 8 -12.750 12.432 -7.558 1.00 5.24 H new ATOM 0 HE3 LYS A 8 -12.598 13.982 -8.361 1.00 5.24 H new ATOM 0 HZ1 LYS A 8 -14.826 13.095 -8.583 1.00 23.20 H new ATOM 0 HZ2 LYS A 8 -14.086 13.192 -10.108 1.00 23.20 H new ATOM 0 HZ3 LYS A 8 -14.234 11.690 -9.330 1.00 23.20 H new ATOM 109 N CYS A 9 -6.092 12.920 -10.285 1.00 53.12 N ATOM 110 CA CYS A 9 -4.987 12.883 -11.235 1.00 40.31 C ATOM 111 C CYS A 9 -5.422 12.246 -12.552 1.00 11.33 C ATOM 112 O CYS A 9 -5.279 11.039 -12.746 1.00 14.12 O ATOM 113 CB CYS A 9 -3.807 12.108 -10.646 1.00 43.02 C ATOM 114 SG CYS A 9 -2.266 12.255 -11.608 1.00 14.43 S ATOM 0 H CYS A 9 -6.388 13.859 -10.019 1.00 53.12 H new ATOM 0 HA CYS A 9 -4.677 13.909 -11.433 1.00 40.31 H new ATOM 0 HB2 CYS A 9 -3.624 12.461 -9.631 1.00 43.02 H new ATOM 0 HB3 CYS A 9 -4.078 11.055 -10.573 1.00 43.02 H new ATOM 119 N TRP A 10 -5.952 13.066 -13.452 1.00 15.02 N ATOM 120 CA TRP A 10 -6.408 12.583 -14.750 1.00 73.04 C ATOM 121 C TRP A 10 -5.226 12.292 -15.669 1.00 13.15 C ATOM 122 O TRP A 10 -4.077 12.278 -15.230 1.00 23.13 O ATOM 123 CB TRP A 10 -7.336 13.610 -15.402 1.00 61.55 C ATOM 124 CG TRP A 10 -8.664 13.041 -15.802 1.00 30.05 C ATOM 125 CD1 TRP A 10 -9.675 12.658 -14.968 1.00 35.13 C ATOM 126 CD2 TRP A 10 -9.123 12.790 -17.134 1.00 72.12 C ATOM 127 NE1 TRP A 10 -10.736 12.184 -15.702 1.00 22.42 N ATOM 128 CE2 TRP A 10 -10.422 12.255 -17.033 1.00 74.13 C ATOM 129 CE3 TRP A 10 -8.564 12.967 -18.403 1.00 34.23 C ATOM 130 CZ2 TRP A 10 -11.168 11.895 -18.153 1.00 10.42 C ATOM 131 CZ3 TRP A 10 -9.306 12.609 -19.513 1.00 4.12 C ATOM 132 CH2 TRP A 10 -10.596 12.079 -19.382 1.00 52.24 C ATOM 0 H TRP A 10 -6.077 14.068 -13.307 1.00 15.02 H new ATOM 0 HA TRP A 10 -6.958 11.655 -14.592 1.00 73.04 H new ATOM 0 HB2 TRP A 10 -7.496 14.436 -14.709 1.00 61.55 H new ATOM 0 HB3 TRP A 10 -6.846 14.024 -16.283 1.00 61.55 H new ATOM 0 HD1 TRP A 10 -9.645 12.719 -13.890 1.00 35.13 H new ATOM 0 HE1 TRP A 10 -11.614 11.836 -15.318 1.00 22.42 H new ATOM 0 HE3 TRP A 10 -7.571 13.376 -18.514 1.00 34.23 H new ATOM 0 HZ2 TRP A 10 -12.162 11.485 -18.055 1.00 10.42 H new ATOM 0 HZ3 TRP A 10 -8.884 12.740 -20.498 1.00 4.12 H new ATOM 0 HH2 TRP A 10 -11.150 11.810 -20.269 1.00 52.24 H new ATOM 143 N ALA A 11 -5.517 12.061 -16.945 1.00 24.13 N ATOM 144 CA ALA A 11 -4.477 11.773 -17.925 1.00 23.35 C ATOM 145 C ALA A 11 -3.749 13.046 -18.343 1.00 70.43 C ATOM 146 O ALA A 11 -4.373 14.011 -18.786 1.00 5.04 O ATOM 147 CB ALA A 11 -5.074 11.080 -19.140 1.00 74.22 C ATOM 0 H ALA A 11 -6.464 12.068 -17.324 1.00 24.13 H new ATOM 0 HA ALA A 11 -3.750 11.106 -17.462 1.00 23.35 H new ATOM 0 HB1 ALA A 11 -4.286 10.871 -19.863 1.00 74.22 H new ATOM 0 HB2 ALA A 11 -5.541 10.145 -18.832 1.00 74.22 H new ATOM 0 HB3 ALA A 11 -5.823 11.727 -19.596 1.00 74.22 H new ATOM 153 N ILE A 12 -2.428 13.041 -18.200 1.00 71.35 N ATOM 154 CA ILE A 12 -1.616 14.195 -18.565 1.00 15.44 C ATOM 155 C ILE A 12 -1.798 14.553 -20.036 1.00 11.02 C ATOM 156 O ILE A 12 -1.457 13.771 -20.922 1.00 52.13 O ATOM 157 CB ILE A 12 -0.122 13.942 -18.290 1.00 53.41 C ATOM 158 CG1 ILE A 12 0.080 13.463 -16.851 1.00 63.24 C ATOM 159 CG2 ILE A 12 0.685 15.205 -18.552 1.00 65.31 C ATOM 160 CD1 ILE A 12 1.532 13.255 -16.483 1.00 25.15 C ATOM 0 H ILE A 12 -1.897 12.251 -17.834 1.00 71.35 H new ATOM 0 HA ILE A 12 -1.955 15.027 -17.947 1.00 15.44 H new ATOM 0 HB ILE A 12 0.230 13.162 -18.965 1.00 53.41 H new ATOM 0 HG12 ILE A 12 -0.359 14.191 -16.169 1.00 63.24 H new ATOM 0 HG13 ILE A 12 -0.460 12.527 -16.709 1.00 63.24 H new ATOM 0 HG21 ILE A 12 1.739 15.011 -18.353 1.00 65.31 H new ATOM 0 HG22 ILE A 12 0.561 15.507 -19.592 1.00 65.31 H new ATOM 0 HG23 ILE A 12 0.334 16.003 -17.898 1.00 65.31 H new ATOM 0 HD11 ILE A 12 1.600 12.916 -15.449 1.00 25.15 H new ATOM 0 HD12 ILE A 12 1.970 12.505 -17.141 1.00 25.15 H new ATOM 0 HD13 ILE A 12 2.073 14.195 -16.593 1.00 25.15 H new ATOM 172 N GLY A 13 -2.337 15.742 -20.288 1.00 44.32 N ATOM 173 CA GLY A 13 -2.553 16.184 -21.654 1.00 3.15 C ATOM 174 C GLY A 13 -4.014 16.457 -21.950 1.00 60.33 C ATOM 175 O GLY A 13 -4.340 17.193 -22.882 1.00 60.34 O ATOM 0 H GLY A 13 -2.628 16.407 -19.571 1.00 44.32 H new ATOM 0 HA2 GLY A 13 -1.973 17.089 -21.836 1.00 3.15 H new ATOM 0 HA3 GLY A 13 -2.182 15.424 -22.342 1.00 3.15 H new ATOM 179 N THR A 14 -4.899 15.861 -21.157 1.00 23.22 N ATOM 180 CA THR A 14 -6.333 16.041 -21.341 1.00 33.44 C ATOM 181 C THR A 14 -6.880 17.102 -20.393 1.00 33.10 C ATOM 182 O THR A 14 -6.271 17.408 -19.368 1.00 4.14 O ATOM 183 CB THR A 14 -7.098 14.723 -21.114 1.00 32.10 C ATOM 184 OG1 THR A 14 -6.222 13.737 -20.557 1.00 45.02 O ATOM 185 CG2 THR A 14 -7.686 14.207 -22.419 1.00 11.22 C ATOM 0 H THR A 14 -4.647 15.249 -20.381 1.00 23.22 H new ATOM 0 HA THR A 14 -6.481 16.366 -22.371 1.00 33.44 H new ATOM 0 HB THR A 14 -7.914 14.918 -20.418 1.00 32.10 H new ATOM 0 HG1 THR A 14 -5.885 14.050 -19.692 1.00 45.02 H new ATOM 0 HG21 THR A 14 -8.221 13.276 -22.234 1.00 11.22 H new ATOM 0 HG22 THR A 14 -8.375 14.947 -22.825 1.00 11.22 H new ATOM 0 HG23 THR A 14 -6.883 14.028 -23.134 1.00 11.22 H new ATOM 193 N THR A 15 -8.035 17.661 -20.741 1.00 50.32 N ATOM 194 CA THR A 15 -8.664 18.689 -19.922 1.00 13.13 C ATOM 195 C THR A 15 -9.089 18.130 -18.569 1.00 21.13 C ATOM 196 O THR A 15 -9.319 16.929 -18.426 1.00 71.43 O ATOM 197 CB THR A 15 -9.895 19.292 -20.624 1.00 52.33 C ATOM 198 OG1 THR A 15 -9.681 19.331 -22.040 1.00 34.03 O ATOM 199 CG2 THR A 15 -10.178 20.696 -20.110 1.00 62.15 C ATOM 0 H THR A 15 -8.554 17.419 -21.585 1.00 50.32 H new ATOM 0 HA THR A 15 -7.921 19.472 -19.772 1.00 13.13 H new ATOM 0 HB THR A 15 -10.756 18.661 -20.404 1.00 52.33 H new ATOM 0 HG1 THR A 15 -9.077 20.071 -22.259 1.00 34.03 H new ATOM 0 HG21 THR A 15 -11.052 21.101 -20.620 1.00 62.15 H new ATOM 0 HG22 THR A 15 -10.369 20.659 -19.037 1.00 62.15 H new ATOM 0 HG23 THR A 15 -9.316 21.335 -20.303 1.00 62.15 H new ATOM 207 N CYS A 16 -9.192 19.008 -17.577 1.00 3.13 N ATOM 208 CA CYS A 16 -9.589 18.603 -16.234 1.00 32.41 C ATOM 209 C CYS A 16 -11.104 18.678 -16.069 1.00 54.30 C ATOM 210 O CYS A 16 -11.772 19.477 -16.727 1.00 24.15 O ATOM 211 CB CYS A 16 -8.907 19.487 -15.189 1.00 24.15 C ATOM 212 SG CYS A 16 -9.262 21.264 -15.371 1.00 55.13 S ATOM 0 H CYS A 16 -9.006 20.006 -17.678 1.00 3.13 H new ATOM 0 HA CYS A 16 -9.275 17.570 -16.086 1.00 32.41 H new ATOM 0 HB2 CYS A 16 -9.221 19.165 -14.196 1.00 24.15 H new ATOM 0 HB3 CYS A 16 -7.829 19.335 -15.248 1.00 24.15 H new ATOM 217 N SER A 17 -11.641 17.842 -15.186 1.00 64.54 N ATOM 218 CA SER A 17 -13.077 17.811 -14.937 1.00 60.41 C ATOM 219 C SER A 17 -13.401 18.377 -13.558 1.00 33.20 C ATOM 220 O SER A 17 -14.429 18.048 -12.966 1.00 15.20 O ATOM 221 CB SER A 17 -13.605 16.379 -15.050 1.00 50.23 C ATOM 222 OG SER A 17 -12.695 15.555 -15.758 1.00 35.40 O ATOM 0 H SER A 17 -11.103 17.177 -14.631 1.00 64.54 H new ATOM 0 HA SER A 17 -13.565 18.431 -15.689 1.00 60.41 H new ATOM 0 HB2 SER A 17 -13.772 15.970 -14.054 1.00 50.23 H new ATOM 0 HB3 SER A 17 -14.569 16.382 -15.559 1.00 50.23 H new ATOM 0 HG SER A 17 -13.054 14.645 -15.815 1.00 35.40 H new ATOM 228 N ASP A 18 -12.517 19.229 -13.053 1.00 3.43 N ATOM 229 CA ASP A 18 -12.708 19.843 -11.744 1.00 3.23 C ATOM 230 C ASP A 18 -12.698 18.788 -10.642 1.00 70.11 C ATOM 231 O ASP A 18 -12.311 17.642 -10.870 1.00 71.32 O ATOM 232 CB ASP A 18 -14.023 20.622 -11.709 1.00 54.32 C ATOM 233 CG ASP A 18 -14.238 21.452 -12.960 1.00 2.13 C ATOM 234 OD1 ASP A 18 -13.569 22.498 -13.100 1.00 74.11 O ATOM 235 OD2 ASP A 18 -15.073 21.055 -13.798 1.00 54.45 O ATOM 0 H ASP A 18 -11.661 19.511 -13.530 1.00 3.43 H new ATOM 0 HA ASP A 18 -11.882 20.532 -11.570 1.00 3.23 H new ATOM 0 HB2 ASP A 18 -14.852 19.924 -11.592 1.00 54.32 H new ATOM 0 HB3 ASP A 18 -14.032 21.276 -10.837 1.00 54.32 H new ATOM 240 N ASP A 19 -13.125 19.183 -9.448 1.00 0.12 N ATOM 241 CA ASP A 19 -13.166 18.271 -8.310 1.00 44.52 C ATOM 242 C ASP A 19 -11.793 17.657 -8.057 1.00 65.22 C ATOM 243 O ASP A 19 -11.677 16.463 -7.779 1.00 64.23 O ATOM 244 CB ASP A 19 -14.196 17.167 -8.551 1.00 0.11 C ATOM 245 CG ASP A 19 -15.619 17.647 -8.342 1.00 3.12 C ATOM 246 OD1 ASP A 19 -16.108 18.433 -9.179 1.00 53.32 O ATOM 247 OD2 ASP A 19 -16.242 17.237 -7.340 1.00 54.32 O ATOM 0 H ASP A 19 -13.448 20.129 -9.242 1.00 0.12 H new ATOM 0 HA ASP A 19 -13.457 18.842 -7.428 1.00 44.52 H new ATOM 0 HB2 ASP A 19 -14.089 16.790 -9.568 1.00 0.11 H new ATOM 0 HB3 ASP A 19 -13.995 16.333 -7.879 1.00 0.11 H new ATOM 252 N CYS A 20 -10.754 18.480 -8.156 1.00 51.01 N ATOM 253 CA CYS A 20 -9.388 18.018 -7.940 1.00 13.32 C ATOM 254 C CYS A 20 -9.089 16.788 -8.792 1.00 5.33 C ATOM 255 O CYS A 20 -8.269 15.948 -8.420 1.00 73.32 O ATOM 256 CB CYS A 20 -9.165 17.695 -6.461 1.00 72.11 C ATOM 257 SG CYS A 20 -8.339 19.022 -5.526 1.00 51.21 S ATOM 0 H CYS A 20 -10.832 19.471 -8.385 1.00 51.01 H new ATOM 0 HA CYS A 20 -8.709 18.817 -8.237 1.00 13.32 H new ATOM 0 HB2 CYS A 20 -10.128 17.484 -5.997 1.00 72.11 H new ATOM 0 HB3 CYS A 20 -8.568 16.786 -6.385 1.00 72.11 H new ATOM 262 N ASP A 21 -9.757 16.690 -9.935 1.00 54.53 N ATOM 263 CA ASP A 21 -9.562 15.565 -10.841 1.00 72.53 C ATOM 264 C ASP A 21 -8.145 15.560 -11.405 1.00 25.45 C ATOM 265 O ASP A 21 -7.682 14.553 -11.942 1.00 71.12 O ATOM 266 CB ASP A 21 -10.578 15.620 -11.983 1.00 61.55 C ATOM 267 CG ASP A 21 -11.900 14.976 -11.614 1.00 61.32 C ATOM 268 OD1 ASP A 21 -12.297 15.069 -10.434 1.00 4.55 O ATOM 269 OD2 ASP A 21 -12.538 14.379 -12.506 1.00 32.20 O ATOM 0 H ASP A 21 -10.439 17.377 -10.257 1.00 54.53 H new ATOM 0 HA ASP A 21 -9.712 14.645 -10.275 1.00 72.53 H new ATOM 0 HB2 ASP A 21 -10.749 16.659 -12.263 1.00 61.55 H new ATOM 0 HB3 ASP A 21 -10.164 15.118 -12.858 1.00 61.55 H new ATOM 274 N CYS A 22 -7.459 16.691 -11.279 1.00 14.24 N ATOM 275 CA CYS A 22 -6.095 16.819 -11.776 1.00 20.01 C ATOM 276 C CYS A 22 -5.087 16.382 -10.717 1.00 61.21 C ATOM 277 O CYS A 22 -5.428 16.234 -9.543 1.00 64.31 O ATOM 278 CB CYS A 22 -5.816 18.264 -12.196 1.00 31.42 C ATOM 279 SG CYS A 22 -4.601 18.425 -13.544 1.00 34.23 S ATOM 0 H CYS A 22 -7.826 17.533 -10.836 1.00 14.24 H new ATOM 0 HA CYS A 22 -5.989 16.168 -12.644 1.00 20.01 H new ATOM 0 HB2 CYS A 22 -6.752 18.728 -12.508 1.00 31.42 H new ATOM 0 HB3 CYS A 22 -5.458 18.820 -11.330 1.00 31.42 H new ATOM 284 N CYS A 23 -3.844 16.177 -11.140 1.00 50.13 N ATOM 285 CA CYS A 23 -2.785 15.757 -10.230 1.00 73.14 C ATOM 286 C CYS A 23 -2.334 16.917 -9.348 1.00 15.14 C ATOM 287 O CYS A 23 -2.470 18.088 -9.702 1.00 12.43 O ATOM 288 CB CYS A 23 -1.594 15.209 -11.019 1.00 32.21 C ATOM 289 SG CYS A 23 -2.054 14.077 -12.370 1.00 34.32 S ATOM 0 H CYS A 23 -3.545 16.295 -12.108 1.00 50.13 H new ATOM 0 HA CYS A 23 -3.182 14.969 -9.589 1.00 73.14 H new ATOM 0 HB2 CYS A 23 -1.032 16.045 -11.435 1.00 32.21 H new ATOM 0 HB3 CYS A 23 -0.927 14.687 -10.333 1.00 32.21 H new ATOM 294 N PRO A 24 -1.785 16.586 -8.170 1.00 64.50 N ATOM 295 CA PRO A 24 -1.302 17.585 -7.212 1.00 63.14 C ATOM 296 C PRO A 24 -0.050 18.303 -7.706 1.00 13.23 C ATOM 297 O PRO A 24 0.190 19.459 -7.358 1.00 23.45 O ATOM 298 CB PRO A 24 -0.986 16.757 -5.964 1.00 71.23 C ATOM 299 CG PRO A 24 -0.708 15.387 -6.479 1.00 61.21 C ATOM 300 CD PRO A 24 -1.591 15.209 -7.683 1.00 14.41 C ATOM 0 HA PRO A 24 -2.034 18.374 -7.042 1.00 63.14 H new ATOM 0 HB2 PRO A 24 -0.127 17.160 -5.428 1.00 71.23 H new ATOM 0 HB3 PRO A 24 -1.824 16.756 -5.267 1.00 71.23 H new ATOM 0 HG2 PRO A 24 0.343 15.277 -6.746 1.00 61.21 H new ATOM 0 HG3 PRO A 24 -0.925 14.634 -5.721 1.00 61.21 H new ATOM 0 HD2 PRO A 24 -1.120 14.579 -8.437 1.00 14.41 H new ATOM 0 HD3 PRO A 24 -2.538 14.738 -7.421 1.00 14.41 H new ATOM 308 N GLU A 25 0.742 17.611 -8.518 1.00 43.11 N ATOM 309 CA GLU A 25 1.969 18.185 -9.058 1.00 63.43 C ATOM 310 C GLU A 25 1.741 18.731 -10.465 1.00 24.21 C ATOM 311 O GLU A 25 2.687 19.114 -11.155 1.00 14.11 O ATOM 312 CB GLU A 25 3.082 17.135 -9.081 1.00 63.21 C ATOM 313 CG GLU A 25 4.026 17.222 -7.893 1.00 53.12 C ATOM 314 CD GLU A 25 5.481 17.312 -8.309 1.00 41.14 C ATOM 315 OE1 GLU A 25 5.947 18.433 -8.603 1.00 34.12 O ATOM 316 OE2 GLU A 25 6.154 16.261 -8.341 1.00 64.33 O ATOM 0 H GLU A 25 0.557 16.653 -8.816 1.00 43.11 H new ATOM 0 HA GLU A 25 2.270 19.009 -8.411 1.00 63.43 H new ATOM 0 HB2 GLU A 25 2.633 16.142 -9.105 1.00 63.21 H new ATOM 0 HB3 GLU A 25 3.657 17.247 -10.000 1.00 63.21 H new ATOM 0 HG2 GLU A 25 3.769 18.095 -7.293 1.00 53.12 H new ATOM 0 HG3 GLU A 25 3.887 16.347 -7.258 1.00 53.12 H new ATOM 323 N HIS A 26 0.480 18.763 -10.884 1.00 23.51 N ATOM 324 CA HIS A 26 0.127 19.262 -12.208 1.00 70.51 C ATOM 325 C HIS A 26 -0.825 20.449 -12.105 1.00 1.40 C ATOM 326 O HIS A 26 -1.126 20.923 -11.009 1.00 51.40 O ATOM 327 CB HIS A 26 -0.514 18.151 -13.041 1.00 25.42 C ATOM 328 CG HIS A 26 0.432 17.044 -13.391 1.00 65.34 C ATOM 329 ND1 HIS A 26 1.205 16.389 -12.455 1.00 73.24 N ATOM 330 CD2 HIS A 26 0.727 16.476 -14.584 1.00 63.41 C ATOM 331 CE1 HIS A 26 1.935 15.467 -13.057 1.00 51.03 C ATOM 332 NE2 HIS A 26 1.664 15.499 -14.350 1.00 34.24 N ATOM 0 H HIS A 26 -0.314 18.449 -10.326 1.00 23.51 H new ATOM 0 HA HIS A 26 1.042 19.593 -12.700 1.00 70.51 H new ATOM 0 HB2 HIS A 26 -1.358 17.736 -12.490 1.00 25.42 H new ATOM 0 HB3 HIS A 26 -0.913 18.581 -13.960 1.00 25.42 H new ATOM 0 HD1 HIS A 26 1.212 16.586 -11.454 1.00 73.24 H new ATOM 0 HD2 HIS A 26 0.304 16.742 -15.542 1.00 63.41 H new ATOM 0 HE1 HIS A 26 2.634 14.800 -12.574 1.00 51.03 H new ATOM 340 N HIS A 27 -1.295 20.927 -13.253 1.00 61.52 N ATOM 341 CA HIS A 27 -2.213 22.059 -13.292 1.00 3.51 C ATOM 342 C HIS A 27 -3.022 22.059 -14.585 1.00 53.01 C ATOM 343 O HIS A 27 -2.601 21.491 -15.593 1.00 52.13 O ATOM 344 CB HIS A 27 -1.441 23.373 -13.160 1.00 60.21 C ATOM 345 CG HIS A 27 -0.252 23.462 -14.067 1.00 10.45 C ATOM 346 ND1 HIS A 27 0.946 22.834 -14.020 1.00 41.22 N flip ATOM 347 CD2 HIS A 27 -0.213 24.277 -15.178 1.00 2.43 C flip ATOM 348 CE1 HIS A 27 1.679 23.276 -15.094 1.00 42.31 C flip ATOM 349 NE2 HIS A 27 0.957 24.145 -15.777 1.00 24.23 N flip ATOM 0 H HIS A 27 -1.055 20.547 -14.169 1.00 61.52 H new ATOM 0 HA HIS A 27 -2.903 21.965 -12.453 1.00 3.51 H new ATOM 0 HB2 HIS A 27 -2.114 24.203 -13.374 1.00 60.21 H new ATOM 0 HB3 HIS A 27 -1.110 23.489 -12.128 1.00 60.21 H new ATOM 0 HD1 HIS A 27 1.248 22.159 -13.318 1.00 41.22 H new ATOM 0 HD2 HIS A 27 -1.014 24.923 -15.507 1.00 2.43 H new ATOM 0 HE1 HIS A 27 2.683 22.963 -15.340 1.00 42.31 H new ATOM 357 N CYS A 28 -4.187 22.698 -14.549 1.00 3.33 N ATOM 358 CA CYS A 28 -5.056 22.771 -15.716 1.00 54.04 C ATOM 359 C CYS A 28 -4.750 24.014 -16.547 1.00 3.24 C ATOM 360 O CYS A 28 -5.301 25.088 -16.303 1.00 42.22 O ATOM 361 CB CYS A 28 -6.524 22.782 -15.285 1.00 73.22 C ATOM 362 SG CYS A 28 -7.657 22.007 -16.483 1.00 61.40 S ATOM 0 H CYS A 28 -4.551 23.173 -13.723 1.00 3.33 H new ATOM 0 HA CYS A 28 -4.870 21.890 -16.331 1.00 54.04 H new ATOM 0 HB2 CYS A 28 -6.615 22.266 -14.329 1.00 73.22 H new ATOM 0 HB3 CYS A 28 -6.836 23.814 -15.121 1.00 73.22 H new ATOM 367 N HIS A 29 -3.867 23.860 -17.528 1.00 43.42 N ATOM 368 CA HIS A 29 -3.487 24.970 -18.396 1.00 22.15 C ATOM 369 C HIS A 29 -4.594 25.280 -19.398 1.00 73.42 C ATOM 370 O HIS A 29 -5.058 24.396 -20.119 1.00 73.22 O ATOM 371 CB HIS A 29 -2.189 24.645 -19.136 1.00 0.13 C ATOM 372 CG HIS A 29 -1.529 25.845 -19.743 1.00 31.24 C ATOM 373 ND1 HIS A 29 -1.241 26.988 -19.027 1.00 20.20 N ATOM 374 CD2 HIS A 29 -1.099 26.075 -21.005 1.00 60.22 C ATOM 375 CE1 HIS A 29 -0.664 27.870 -19.824 1.00 22.54 C ATOM 376 NE2 HIS A 29 -0.565 27.340 -21.030 1.00 34.14 N ATOM 0 H HIS A 29 -3.401 22.978 -17.742 1.00 43.42 H new ATOM 0 HA HIS A 29 -3.330 25.850 -17.772 1.00 22.15 H new ATOM 0 HB2 HIS A 29 -1.494 24.170 -18.443 1.00 0.13 H new ATOM 0 HB3 HIS A 29 -2.400 23.920 -19.922 1.00 0.13 H new ATOM 0 HD2 HIS A 29 -1.164 25.391 -21.838 1.00 60.22 H new ATOM 0 HE1 HIS A 29 -0.330 28.856 -19.538 1.00 22.54 H new ATOM 0 HE2 HIS A 29 -0.158 27.796 -21.847 1.00 34.14 H new ATOM 384 N CYS A 30 -5.014 26.540 -19.438 1.00 34.40 N ATOM 385 CA CYS A 30 -6.068 26.966 -20.351 1.00 11.44 C ATOM 386 C CYS A 30 -5.522 27.932 -21.398 1.00 40.32 C ATOM 387 O CYS A 30 -5.770 29.138 -21.357 1.00 33.50 O ATOM 388 CB CYS A 30 -7.207 27.630 -19.574 1.00 2.04 C ATOM 389 SG CYS A 30 -8.037 26.527 -18.384 1.00 42.54 S ATOM 0 H CYS A 30 -4.641 27.284 -18.849 1.00 34.40 H new ATOM 0 HA CYS A 30 -6.452 26.083 -20.861 1.00 11.44 H new ATOM 0 HB2 CYS A 30 -6.812 28.494 -19.039 1.00 2.04 H new ATOM 0 HB3 CYS A 30 -7.946 28.005 -20.282 1.00 2.04 H new ATOM 394 N PRO A 31 -4.760 27.392 -22.361 1.00 10.11 N ATOM 395 CA PRO A 31 -4.164 28.187 -23.438 1.00 45.51 C ATOM 396 C PRO A 31 -5.207 28.708 -24.420 1.00 51.14 C ATOM 397 O PRO A 31 -6.408 28.536 -24.214 1.00 20.30 O ATOM 398 CB PRO A 31 -3.224 27.198 -24.131 1.00 63.31 C ATOM 399 CG PRO A 31 -3.803 25.857 -23.838 1.00 23.21 C ATOM 400 CD PRO A 31 -4.423 25.963 -22.472 1.00 44.01 C ATOM 0 HA PRO A 31 -3.663 29.077 -23.058 1.00 45.51 H new ATOM 0 HB2 PRO A 31 -3.176 27.383 -25.204 1.00 63.31 H new ATOM 0 HB3 PRO A 31 -2.207 27.283 -23.747 1.00 63.31 H new ATOM 0 HG2 PRO A 31 -4.548 25.582 -24.584 1.00 23.21 H new ATOM 0 HG3 PRO A 31 -3.032 25.086 -23.858 1.00 23.21 H new ATOM 0 HD2 PRO A 31 -5.308 25.333 -22.382 1.00 44.01 H new ATOM 0 HD3 PRO A 31 -3.730 25.652 -21.691 1.00 44.01 H new ATOM 408 N ALA A 32 -4.741 29.345 -25.489 1.00 41.34 N ATOM 409 CA ALA A 32 -5.634 29.889 -26.505 1.00 33.21 C ATOM 410 C ALA A 32 -5.063 29.685 -27.904 1.00 55.12 C ATOM 411 O ALA A 32 -3.998 29.093 -28.070 1.00 72.34 O ATOM 412 CB ALA A 32 -5.890 31.366 -26.247 1.00 1.31 C ATOM 0 H ALA A 32 -3.750 29.497 -25.674 1.00 41.34 H new ATOM 0 HA ALA A 32 -6.581 29.352 -26.446 1.00 33.21 H new ATOM 0 HB1 ALA A 32 -6.558 31.759 -27.013 1.00 1.31 H new ATOM 0 HB2 ALA A 32 -6.350 31.490 -25.266 1.00 1.31 H new ATOM 0 HB3 ALA A 32 -4.946 31.909 -26.276 1.00 1.31 H new ATOM 418 N GLY A 33 -5.780 30.180 -28.909 1.00 34.02 N ATOM 419 CA GLY A 33 -5.329 30.041 -30.281 1.00 51.00 C ATOM 420 C GLY A 33 -5.306 31.364 -31.021 1.00 32.04 C ATOM 421 O GLY A 33 -6.071 32.275 -30.703 1.00 72.02 O ATOM 0 H GLY A 33 -6.665 30.675 -28.797 1.00 34.02 H new ATOM 0 HA2 GLY A 33 -4.329 29.606 -30.289 1.00 51.00 H new ATOM 0 HA3 GLY A 33 -5.983 29.346 -30.807 1.00 51.00 H new ATOM 425 N LYS A 34 -4.425 31.472 -32.009 1.00 52.03 N ATOM 426 CA LYS A 34 -4.304 32.693 -32.797 1.00 11.22 C ATOM 427 C LYS A 34 -5.585 32.965 -33.579 1.00 41.32 C ATOM 428 O LYS A 34 -6.606 32.312 -33.363 1.00 1.43 O ATOM 429 CB LYS A 34 -3.119 32.589 -33.759 1.00 23.40 C ATOM 430 CG LYS A 34 -3.362 31.645 -34.924 1.00 31.53 C ATOM 431 CD LYS A 34 -3.346 32.382 -36.252 1.00 44.01 C ATOM 432 CE LYS A 34 -3.172 31.423 -37.420 1.00 13.11 C ATOM 433 NZ LYS A 34 -3.110 32.141 -38.723 1.00 11.31 N ATOM 0 H LYS A 34 -3.783 30.728 -32.284 1.00 52.03 H new ATOM 0 HA LYS A 34 -4.135 33.523 -32.111 1.00 11.22 H new ATOM 0 HB2 LYS A 34 -2.889 33.581 -34.148 1.00 23.40 H new ATOM 0 HB3 LYS A 34 -2.242 32.252 -33.206 1.00 23.40 H new ATOM 0 HG2 LYS A 34 -2.598 30.868 -34.929 1.00 31.53 H new ATOM 0 HG3 LYS A 34 -4.323 31.147 -34.795 1.00 31.53 H new ATOM 0 HD2 LYS A 34 -4.276 32.938 -36.372 1.00 44.01 H new ATOM 0 HD3 LYS A 34 -2.536 33.111 -36.255 1.00 44.01 H new ATOM 0 HE2 LYS A 34 -2.259 30.843 -37.281 1.00 13.11 H new ATOM 0 HE3 LYS A 34 -4.000 30.715 -37.435 1.00 13.11 H new ATOM 0 HZ1 LYS A 34 -2.991 31.453 -39.493 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 -3.991 32.674 -38.868 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 -2.304 32.799 -38.719 1.00 11.31 H new ATOM 447 N TRP A 35 -5.523 33.931 -34.489 1.00 20.12 N ATOM 448 CA TRP A 35 -6.678 34.288 -35.304 1.00 74.44 C ATOM 449 C TRP A 35 -7.904 34.539 -34.432 1.00 64.24 C ATOM 450 O TRP A 35 -8.690 33.627 -34.171 1.00 64.02 O ATOM 451 CB TRP A 35 -6.976 33.180 -36.316 1.00 63.13 C ATOM 452 CG TRP A 35 -8.285 33.357 -37.024 1.00 1.51 C ATOM 453 CD1 TRP A 35 -9.362 32.519 -36.978 1.00 63.31 C ATOM 454 CD2 TRP A 35 -8.654 34.441 -37.884 1.00 61.34 C ATOM 455 NE1 TRP A 35 -10.378 33.015 -37.758 1.00 41.35 N ATOM 456 CE2 TRP A 35 -9.969 34.194 -38.324 1.00 71.35 C ATOM 457 CE3 TRP A 35 -8.002 35.596 -38.324 1.00 73.04 C ATOM 458 CZ2 TRP A 35 -10.641 35.060 -39.183 1.00 33.50 C ATOM 459 CZ3 TRP A 35 -8.671 36.454 -39.177 1.00 2.14 C ATOM 460 CH2 TRP A 35 -9.979 36.183 -39.598 1.00 74.01 C ATOM 0 H TRP A 35 -4.685 34.481 -34.681 1.00 20.12 H new ATOM 0 HA TRP A 35 -6.442 35.207 -35.840 1.00 74.44 H new ATOM 0 HB2 TRP A 35 -6.174 33.146 -37.054 1.00 63.13 H new ATOM 0 HB3 TRP A 35 -6.977 32.219 -35.802 1.00 63.13 H new ATOM 0 HD1 TRP A 35 -9.408 31.601 -36.411 1.00 63.31 H new ATOM 0 HE1 TRP A 35 -11.289 32.577 -37.894 1.00 41.35 H new ATOM 0 HE3 TRP A 35 -6.994 35.814 -38.004 1.00 73.04 H new ATOM 0 HZ2 TRP A 35 -11.649 34.852 -39.510 1.00 33.50 H new ATOM 0 HZ3 TRP A 35 -8.176 37.349 -39.525 1.00 2.14 H new ATOM 0 HH2 TRP A 35 -10.475 36.874 -40.263 1.00 74.01 H new ATOM 471 N LEU A 36 -8.061 35.779 -33.985 1.00 13.45 N ATOM 472 CA LEU A 36 -9.192 36.150 -33.141 1.00 55.53 C ATOM 473 C LEU A 36 -9.154 35.397 -31.816 1.00 4.04 C ATOM 474 O LEU A 36 -8.496 34.365 -31.679 1.00 4.53 O ATOM 475 CB LEU A 36 -10.509 35.864 -33.865 1.00 52.23 C ATOM 476 CG LEU A 36 -11.277 37.086 -34.370 1.00 41.34 C ATOM 477 CD1 LEU A 36 -10.958 37.350 -35.834 1.00 22.22 C ATOM 478 CD2 LEU A 36 -12.774 36.894 -34.175 1.00 62.13 C ATOM 0 H LEU A 36 -7.420 36.545 -34.192 1.00 13.45 H new ATOM 0 HA LEU A 36 -9.123 37.218 -32.933 1.00 55.53 H new ATOM 0 HB2 LEU A 36 -10.299 35.215 -34.715 1.00 52.23 H new ATOM 0 HB3 LEU A 36 -11.158 35.306 -33.190 1.00 52.23 H new ATOM 0 HG LEU A 36 -10.964 37.953 -33.789 1.00 41.34 H new ATOM 0 HD11 LEU A 36 -11.514 38.223 -36.176 1.00 22.22 H new ATOM 0 HD12 LEU A 36 -9.889 37.533 -35.946 1.00 22.22 H new ATOM 0 HD13 LEU A 36 -11.242 36.483 -36.430 1.00 22.22 H new ATOM 0 HD21 LEU A 36 -13.304 37.774 -34.540 1.00 62.13 H new ATOM 0 HD22 LEU A 36 -13.103 36.015 -34.730 1.00 62.13 H new ATOM 0 HD23 LEU A 36 -12.988 36.755 -33.115 1.00 62.13 H new ATOM 490 N PRO A 37 -9.877 35.922 -30.815 1.00 63.41 N ATOM 491 CA PRO A 37 -9.944 35.313 -29.483 1.00 44.11 C ATOM 492 C PRO A 37 -10.717 33.999 -29.484 1.00 53.22 C ATOM 493 O PRO A 37 -11.420 33.682 -30.443 1.00 13.33 O ATOM 494 CB PRO A 37 -10.678 36.366 -28.649 1.00 31.51 C ATOM 495 CG PRO A 37 -11.488 37.134 -29.636 1.00 23.33 C ATOM 496 CD PRO A 37 -10.685 37.149 -30.907 1.00 73.13 C ATOM 0 HA PRO A 37 -8.955 35.059 -29.100 1.00 44.11 H new ATOM 0 HB2 PRO A 37 -11.311 35.901 -27.893 1.00 31.51 H new ATOM 0 HB3 PRO A 37 -9.977 37.014 -28.123 1.00 31.51 H new ATOM 0 HG2 PRO A 37 -12.459 36.665 -29.793 1.00 23.33 H new ATOM 0 HG3 PRO A 37 -11.677 38.147 -29.282 1.00 23.33 H new ATOM 0 HD2 PRO A 37 -11.327 37.142 -31.788 1.00 73.13 H new ATOM 0 HD3 PRO A 37 -10.059 38.038 -30.976 1.00 73.13 H new ATOM 504 N GLY A 38 -10.583 33.238 -28.403 1.00 30.54 N ATOM 505 CA GLY A 38 -11.276 31.967 -28.300 1.00 21.54 C ATOM 506 C GLY A 38 -10.604 31.017 -27.328 1.00 21.12 C ATOM 507 O GLY A 38 -9.810 30.165 -27.729 1.00 74.42 O ATOM 0 H GLY A 38 -10.007 33.479 -27.596 1.00 30.54 H new ATOM 0 HA2 GLY A 38 -12.303 32.142 -27.981 1.00 21.54 H new ATOM 0 HA3 GLY A 38 -11.323 31.501 -29.284 1.00 21.54 H new ATOM 511 N LEU A 39 -10.920 31.164 -26.046 1.00 22.21 N ATOM 512 CA LEU A 39 -10.340 30.313 -25.013 1.00 25.14 C ATOM 513 C LEU A 39 -10.577 28.839 -25.324 1.00 71.23 C ATOM 514 O LEU A 39 -11.667 28.313 -25.097 1.00 52.34 O ATOM 515 CB LEU A 39 -10.933 30.659 -23.646 1.00 55.22 C ATOM 516 CG LEU A 39 -10.516 32.006 -23.055 1.00 12.12 C ATOM 517 CD1 LEU A 39 -11.580 32.522 -22.098 1.00 73.24 C ATOM 518 CD2 LEU A 39 -9.174 31.885 -22.348 1.00 13.35 C ATOM 0 H LEU A 39 -11.574 31.864 -25.697 1.00 22.21 H new ATOM 0 HA LEU A 39 -9.265 30.492 -24.992 1.00 25.14 H new ATOM 0 HB2 LEU A 39 -12.020 30.642 -23.729 1.00 55.22 H new ATOM 0 HB3 LEU A 39 -10.655 29.874 -22.942 1.00 55.22 H new ATOM 0 HG LEU A 39 -10.412 32.722 -23.870 1.00 12.12 H new ATOM 0 HD11 LEU A 39 -11.266 33.481 -21.687 1.00 73.24 H new ATOM 0 HD12 LEU A 39 -12.521 32.647 -22.634 1.00 73.24 H new ATOM 0 HD13 LEU A 39 -11.717 31.807 -21.286 1.00 73.24 H new ATOM 0 HD21 LEU A 39 -8.893 32.853 -21.933 1.00 13.35 H new ATOM 0 HD22 LEU A 39 -9.251 31.154 -21.543 1.00 13.35 H new ATOM 0 HD23 LEU A 39 -8.415 31.561 -23.060 1.00 13.35 H new ATOM 530 N PHE A 40 -9.549 28.176 -25.844 1.00 11.02 N ATOM 531 CA PHE A 40 -9.645 26.762 -26.186 1.00 33.45 C ATOM 532 C PHE A 40 -9.744 25.904 -24.927 1.00 64.35 C ATOM 533 O PHE A 40 -9.697 26.416 -23.809 1.00 21.31 O ATOM 534 CB PHE A 40 -8.434 26.332 -27.016 1.00 11.20 C ATOM 535 CG PHE A 40 -8.801 25.683 -28.320 1.00 21.23 C ATOM 536 CD1 PHE A 40 -9.612 26.339 -29.232 1.00 24.02 C ATOM 537 CD2 PHE A 40 -8.336 24.416 -28.633 1.00 25.22 C ATOM 538 CE1 PHE A 40 -9.951 25.744 -30.433 1.00 2.44 C ATOM 539 CE2 PHE A 40 -8.671 23.816 -29.832 1.00 40.51 C ATOM 540 CZ PHE A 40 -9.481 24.481 -30.733 1.00 24.05 C ATOM 0 H PHE A 40 -8.640 28.596 -26.038 1.00 11.02 H new ATOM 0 HA PHE A 40 -10.550 26.617 -26.776 1.00 33.45 H new ATOM 0 HB2 PHE A 40 -7.812 27.205 -27.216 1.00 11.20 H new ATOM 0 HB3 PHE A 40 -7.831 25.638 -26.431 1.00 11.20 H new ATOM 0 HD1 PHE A 40 -9.984 27.327 -29.002 1.00 24.02 H new ATOM 0 HD2 PHE A 40 -7.704 23.891 -27.932 1.00 25.22 H new ATOM 0 HE1 PHE A 40 -10.583 26.267 -31.136 1.00 2.44 H new ATOM 0 HE2 PHE A 40 -8.300 22.829 -30.065 1.00 40.51 H new ATOM 0 HZ PHE A 40 -9.746 24.014 -31.670 1.00 24.05 H new ATOM 550 N ARG A 41 -9.881 24.596 -25.120 1.00 25.23 N ATOM 551 CA ARG A 41 -9.987 23.666 -24.002 1.00 13.33 C ATOM 552 C ARG A 41 -8.684 23.616 -23.210 1.00 1.00 C ATOM 553 O ARG A 41 -7.603 23.834 -23.758 1.00 51.13 O ATOM 554 CB ARG A 41 -10.344 22.267 -24.506 1.00 72.14 C ATOM 555 CG ARG A 41 -9.455 21.783 -25.640 1.00 42.20 C ATOM 556 CD ARG A 41 -10.240 21.618 -26.932 1.00 65.30 C ATOM 557 NE ARG A 41 -10.847 20.294 -27.037 1.00 75.04 N ATOM 558 CZ ARG A 41 -11.292 19.778 -28.178 1.00 15.41 C ATOM 559 NH1 ARG A 41 -11.198 20.471 -29.304 1.00 45.32 N ATOM 560 NH2 ARG A 41 -11.833 18.567 -28.193 1.00 74.22 N ATOM 0 H ARG A 41 -9.921 24.157 -26.040 1.00 25.23 H new ATOM 0 HA ARG A 41 -10.779 24.020 -23.342 1.00 13.33 H new ATOM 0 HB2 ARG A 41 -10.276 21.563 -23.677 1.00 72.14 H new ATOM 0 HB3 ARG A 41 -11.381 22.265 -24.842 1.00 72.14 H new ATOM 0 HG2 ARG A 41 -8.642 22.493 -25.795 1.00 42.20 H new ATOM 0 HG3 ARG A 41 -8.999 20.832 -25.366 1.00 42.20 H new ATOM 0 HD2 ARG A 41 -11.019 22.379 -26.983 1.00 65.30 H new ATOM 0 HD3 ARG A 41 -9.578 21.782 -27.782 1.00 65.30 H new ATOM 0 HE ARG A 41 -10.934 19.735 -26.188 1.00 75.04 H new ATOM 0 HH11 ARG A 41 -10.783 21.403 -29.296 1.00 45.32 H new ATOM 0 HH12 ARG A 41 -11.540 20.072 -30.178 1.00 45.32 H new ATOM 0 HH21 ARG A 41 -11.908 18.031 -27.328 1.00 74.22 H new ATOM 0 HH22 ARG A 41 -12.174 18.172 -29.069 1.00 74.22 H new ATOM 574 N CYS A 42 -8.793 23.328 -21.917 1.00 74.35 N ATOM 575 CA CYS A 42 -7.625 23.250 -21.049 1.00 60.41 C ATOM 576 C CYS A 42 -7.053 21.835 -21.033 1.00 44.14 C ATOM 577 O CYS A 42 -7.666 20.899 -21.548 1.00 24.24 O ATOM 578 CB CYS A 42 -7.991 23.679 -19.627 1.00 43.41 C ATOM 579 SG CYS A 42 -8.975 25.210 -19.543 1.00 2.11 S ATOM 0 H CYS A 42 -9.680 23.145 -21.447 1.00 74.35 H new ATOM 0 HA CYS A 42 -6.866 23.926 -21.442 1.00 60.41 H new ATOM 0 HB2 CYS A 42 -8.549 22.874 -19.148 1.00 43.41 H new ATOM 0 HB3 CYS A 42 -7.075 23.817 -19.053 1.00 43.41 H new ATOM 584 N THR A 43 -5.873 21.687 -20.439 1.00 64.32 N ATOM 585 CA THR A 43 -5.216 20.388 -20.357 1.00 34.04 C ATOM 586 C THR A 43 -4.350 20.288 -19.106 1.00 51.13 C ATOM 587 O THR A 43 -3.731 21.267 -18.687 1.00 73.15 O ATOM 588 CB THR A 43 -4.342 20.121 -21.596 1.00 62.31 C ATOM 589 OG1 THR A 43 -3.419 21.199 -21.786 1.00 24.30 O ATOM 590 CG2 THR A 43 -5.202 19.958 -22.840 1.00 62.33 C ATOM 0 H THR A 43 -5.353 22.451 -20.008 1.00 64.32 H new ATOM 0 HA THR A 43 -6.005 19.637 -20.310 1.00 34.04 H new ATOM 0 HB THR A 43 -3.790 19.196 -21.431 1.00 62.31 H new ATOM 0 HG1 THR A 43 -2.866 21.021 -22.575 1.00 24.30 H new ATOM 0 HG21 THR A 43 -4.562 19.770 -23.702 1.00 62.33 H new ATOM 0 HG22 THR A 43 -5.883 19.118 -22.704 1.00 62.33 H new ATOM 0 HG23 THR A 43 -5.777 20.869 -23.006 1.00 62.33 H new ATOM 598 N CYS A 44 -4.309 19.099 -18.514 1.00 12.41 N ATOM 599 CA CYS A 44 -3.518 18.871 -17.311 1.00 31.21 C ATOM 600 C CYS A 44 -2.050 18.645 -17.660 1.00 61.21 C ATOM 601 O CYS A 44 -1.710 17.700 -18.371 1.00 62.21 O ATOM 602 CB CYS A 44 -4.061 17.667 -16.539 1.00 74.42 C ATOM 603 SG CYS A 44 -5.347 18.084 -15.318 1.00 52.42 S ATOM 0 H CYS A 44 -4.815 18.278 -18.848 1.00 12.41 H new ATOM 0 HA CYS A 44 -3.592 19.760 -16.684 1.00 31.21 H new ATOM 0 HB2 CYS A 44 -4.469 16.948 -17.249 1.00 74.42 H new ATOM 0 HB3 CYS A 44 -3.234 17.175 -16.026 1.00 74.42 H new ATOM 608 N GLN A 45 -1.186 19.519 -17.154 1.00 62.13 N ATOM 609 CA GLN A 45 0.245 19.415 -17.413 1.00 63.22 C ATOM 610 C GLN A 45 1.042 19.510 -16.116 1.00 35.21 C ATOM 611 O GLN A 45 0.636 20.193 -15.175 1.00 45.13 O ATOM 612 CB GLN A 45 0.691 20.512 -18.381 1.00 2.53 C ATOM 613 CG GLN A 45 0.094 20.377 -19.772 1.00 32.31 C ATOM 614 CD GLN A 45 0.652 19.191 -20.534 1.00 21.13 C ATOM 615 OE1 GLN A 45 1.782 18.763 -20.297 1.00 61.41 O ATOM 616 NE2 GLN A 45 -0.139 18.653 -21.455 1.00 21.13 N ATOM 0 H GLN A 45 -1.452 20.306 -16.563 1.00 62.13 H new ATOM 0 HA GLN A 45 0.436 18.442 -17.865 1.00 63.22 H new ATOM 0 HB2 GLN A 45 0.415 21.483 -17.969 1.00 2.53 H new ATOM 0 HB3 GLN A 45 1.778 20.496 -18.458 1.00 2.53 H new ATOM 0 HG2 GLN A 45 -0.988 20.275 -19.690 1.00 32.31 H new ATOM 0 HG3 GLN A 45 0.287 21.290 -20.336 1.00 32.31 H new ATOM 0 HE21 GLN A 45 -1.068 19.040 -21.618 1.00 21.13 H new ATOM 0 HE22 GLN A 45 0.183 17.853 -21.999 1.00 21.13 H new ATOM 625 N VAL A 46 2.177 18.819 -16.072 1.00 14.40 N ATOM 626 CA VAL A 46 3.031 18.826 -14.890 1.00 55.42 C ATOM 627 C VAL A 46 3.658 20.199 -14.673 1.00 74.05 C ATOM 628 O VAL A 46 3.907 20.938 -15.626 1.00 42.05 O ATOM 629 CB VAL A 46 4.150 17.774 -15.000 1.00 40.34 C ATOM 630 CG1 VAL A 46 4.904 17.932 -16.312 1.00 3.23 C ATOM 631 CG2 VAL A 46 5.097 17.879 -13.815 1.00 25.02 C ATOM 0 H VAL A 46 2.526 18.247 -16.841 1.00 14.40 H new ATOM 0 HA VAL A 46 2.396 18.582 -14.039 1.00 55.42 H new ATOM 0 HB VAL A 46 3.697 16.783 -14.987 1.00 40.34 H new ATOM 0 HG11 VAL A 46 5.691 17.180 -16.372 1.00 3.23 H new ATOM 0 HG12 VAL A 46 4.214 17.803 -17.146 1.00 3.23 H new ATOM 0 HG13 VAL A 46 5.348 18.926 -16.359 1.00 3.23 H new ATOM 0 HG21 VAL A 46 5.882 17.128 -13.909 1.00 25.02 H new ATOM 0 HG22 VAL A 46 5.546 18.872 -13.795 1.00 25.02 H new ATOM 0 HG23 VAL A 46 4.544 17.712 -12.891 1.00 25.02 H new ATOM 641 N THR A 47 3.911 20.535 -13.412 1.00 42.45 N ATOM 642 CA THR A 47 4.509 21.820 -13.069 1.00 72.44 C ATOM 643 C THR A 47 5.990 21.667 -12.743 1.00 31.05 C ATOM 644 O THR A 47 6.387 20.737 -12.041 1.00 51.12 O ATOM 645 CB THR A 47 3.794 22.469 -11.869 1.00 42.14 C ATOM 646 OG1 THR A 47 2.653 21.688 -11.498 1.00 11.34 O ATOM 647 CG2 THR A 47 3.358 23.888 -12.203 1.00 34.23 C ATOM 0 H THR A 47 3.711 19.935 -12.611 1.00 42.45 H new ATOM 0 HA THR A 47 4.397 22.465 -13.941 1.00 72.44 H new ATOM 0 HB THR A 47 4.493 22.508 -11.034 1.00 42.14 H new ATOM 0 HG1 THR A 47 2.950 20.839 -11.110 1.00 11.34 H new ATOM 0 HG21 THR A 47 2.855 24.327 -11.341 1.00 34.23 H new ATOM 0 HG22 THR A 47 4.233 24.487 -12.457 1.00 34.23 H new ATOM 0 HG23 THR A 47 2.673 23.868 -13.051 1.00 34.23 H new ATOM 655 N GLU A 48 6.802 22.586 -13.255 1.00 1.32 N ATOM 656 CA GLU A 48 8.240 22.552 -13.016 1.00 43.32 C ATOM 657 C GLU A 48 8.553 22.800 -11.543 1.00 45.45 C ATOM 658 O GLU A 48 9.254 22.014 -10.906 1.00 13.13 O ATOM 659 CB GLU A 48 8.948 23.596 -13.882 1.00 42.24 C ATOM 660 CG GLU A 48 10.464 23.537 -13.791 1.00 33.42 C ATOM 661 CD GLU A 48 11.081 24.881 -13.459 1.00 24.04 C ATOM 662 OE1 GLU A 48 10.812 25.855 -14.193 1.00 34.23 O ATOM 663 OE2 GLU A 48 11.834 24.960 -12.466 1.00 24.53 O ATOM 0 H GLU A 48 6.489 23.363 -13.837 1.00 1.32 H new ATOM 0 HA GLU A 48 8.604 21.560 -13.285 1.00 43.32 H new ATOM 0 HB2 GLU A 48 8.649 23.457 -14.921 1.00 42.24 H new ATOM 0 HB3 GLU A 48 8.613 24.590 -13.585 1.00 42.24 H new ATOM 0 HG2 GLU A 48 10.751 22.812 -13.029 1.00 33.42 H new ATOM 0 HG3 GLU A 48 10.868 23.180 -14.739 1.00 33.42 H new ATOM 670 N SER A 49 8.030 23.900 -11.010 1.00 71.42 N ATOM 671 CA SER A 49 8.257 24.255 -9.614 1.00 74.42 C ATOM 672 C SER A 49 7.333 23.461 -8.695 1.00 24.31 C ATOM 673 O SER A 49 6.679 22.511 -9.124 1.00 75.25 O ATOM 674 CB SER A 49 8.037 25.754 -9.405 1.00 53.21 C ATOM 675 OG SER A 49 9.036 26.304 -8.563 1.00 75.44 O ATOM 0 H SER A 49 7.446 24.560 -11.524 1.00 71.42 H new ATOM 0 HA SER A 49 9.289 24.008 -9.365 1.00 74.42 H new ATOM 0 HB2 SER A 49 8.048 26.264 -10.368 1.00 53.21 H new ATOM 0 HB3 SER A 49 7.054 25.923 -8.966 1.00 53.21 H new ATOM 0 HG SER A 49 8.874 27.263 -8.447 1.00 75.44 H new ATOM 681 N ASP A 50 7.287 23.857 -7.428 1.00 1.21 N ATOM 682 CA ASP A 50 6.444 23.184 -6.447 1.00 11.45 C ATOM 683 C ASP A 50 5.073 23.849 -6.361 1.00 64.21 C ATOM 684 O ASP A 50 4.549 24.078 -5.271 1.00 4.41 O ATOM 685 CB ASP A 50 7.116 23.195 -5.073 1.00 30.34 C ATOM 686 CG ASP A 50 8.425 22.430 -5.063 1.00 32.34 C ATOM 687 OD1 ASP A 50 9.371 22.865 -5.751 1.00 60.34 O ATOM 688 OD2 ASP A 50 8.503 21.395 -4.367 1.00 13.54 O ATOM 0 H ASP A 50 7.824 24.641 -7.056 1.00 1.21 H new ATOM 0 HA ASP A 50 6.308 22.151 -6.769 1.00 11.45 H new ATOM 0 HB2 ASP A 50 7.299 24.226 -4.769 1.00 30.34 H new ATOM 0 HB3 ASP A 50 6.439 22.761 -4.337 1.00 30.34 H new ATOM 693 N LYS A 51 4.498 24.157 -7.518 1.00 74.44 N ATOM 694 CA LYS A 51 3.188 24.795 -7.576 1.00 72.41 C ATOM 695 C LYS A 51 2.083 23.755 -7.733 1.00 53.14 C ATOM 696 O LYS A 51 1.877 23.212 -8.819 1.00 44.10 O ATOM 697 CB LYS A 51 3.134 25.791 -8.736 1.00 50.41 C ATOM 698 CG LYS A 51 4.346 26.704 -8.810 1.00 54.33 C ATOM 699 CD LYS A 51 3.938 28.162 -8.944 1.00 1.04 C ATOM 700 CE LYS A 51 5.150 29.068 -9.100 1.00 22.51 C ATOM 701 NZ LYS A 51 4.760 30.498 -9.234 1.00 40.35 N ATOM 0 H LYS A 51 4.919 23.975 -8.429 1.00 74.44 H new ATOM 0 HA LYS A 51 3.030 25.329 -6.639 1.00 72.41 H new ATOM 0 HB2 LYS A 51 3.046 25.241 -9.673 1.00 50.41 H new ATOM 0 HB3 LYS A 51 2.236 26.401 -8.639 1.00 50.41 H new ATOM 0 HG2 LYS A 51 4.954 26.576 -7.915 1.00 54.33 H new ATOM 0 HG3 LYS A 51 4.966 26.419 -9.660 1.00 54.33 H new ATOM 0 HD2 LYS A 51 3.281 28.279 -9.806 1.00 1.04 H new ATOM 0 HD3 LYS A 51 3.368 28.464 -8.065 1.00 1.04 H new ATOM 0 HE2 LYS A 51 5.805 28.950 -8.237 1.00 22.51 H new ATOM 0 HE3 LYS A 51 5.720 28.763 -9.977 1.00 22.51 H new ATOM 0 HZ1 LYS A 51 5.614 31.082 -9.338 1.00 40.35 H new ATOM 0 HZ2 LYS A 51 4.155 30.616 -10.072 1.00 40.35 H new ATOM 0 HZ3 LYS A 51 4.238 30.796 -8.386 1.00 40.35 H new ATOM 715 N VAL A 52 1.372 23.483 -6.643 1.00 43.52 N ATOM 716 CA VAL A 52 0.286 22.511 -6.661 1.00 41.01 C ATOM 717 C VAL A 52 -1.070 23.204 -6.727 1.00 35.52 C ATOM 718 O VAL A 52 -1.150 24.419 -6.897 1.00 14.30 O ATOM 719 CB VAL A 52 0.326 21.602 -5.419 1.00 24.34 C ATOM 720 CG1 VAL A 52 1.686 20.933 -5.290 1.00 63.43 C ATOM 721 CG2 VAL A 52 -0.006 22.397 -4.165 1.00 41.55 C ATOM 0 H VAL A 52 1.529 23.923 -5.736 1.00 43.52 H new ATOM 0 HA VAL A 52 0.422 21.900 -7.553 1.00 41.01 H new ATOM 0 HB VAL A 52 -0.427 20.822 -5.538 1.00 24.34 H new ATOM 0 HG11 VAL A 52 1.695 20.295 -4.407 1.00 63.43 H new ATOM 0 HG12 VAL A 52 1.880 20.329 -6.176 1.00 63.43 H new ATOM 0 HG13 VAL A 52 2.459 21.696 -5.195 1.00 63.43 H new ATOM 0 HG21 VAL A 52 0.027 21.738 -3.297 1.00 41.55 H new ATOM 0 HG22 VAL A 52 0.721 23.199 -4.040 1.00 41.55 H new ATOM 0 HG23 VAL A 52 -1.005 22.824 -4.259 1.00 41.55 H new ATOM 731 N ASN A 53 -2.136 22.420 -6.590 1.00 43.51 N ATOM 732 CA ASN A 53 -3.491 22.959 -6.634 1.00 25.41 C ATOM 733 C ASN A 53 -4.017 23.223 -5.226 1.00 63.25 C ATOM 734 O ASN A 53 -3.361 22.900 -4.236 1.00 10.25 O ATOM 735 CB ASN A 53 -4.423 21.991 -7.366 1.00 24.45 C ATOM 736 CG ASN A 53 -3.992 20.545 -7.210 1.00 32.20 C ATOM 737 OD1 ASN A 53 -3.563 20.126 -6.135 1.00 64.41 O ATOM 738 ND2 ASN A 53 -4.106 19.775 -8.286 1.00 21.21 N ATOM 0 H ASN A 53 -2.087 21.411 -6.448 1.00 43.51 H new ATOM 0 HA ASN A 53 -3.462 23.905 -7.175 1.00 25.41 H new ATOM 0 HB2 ASN A 53 -5.437 22.108 -6.984 1.00 24.45 H new ATOM 0 HB3 ASN A 53 -4.450 22.247 -8.425 1.00 24.45 H new ATOM 0 HD21 ASN A 53 -3.833 18.793 -8.242 1.00 21.21 H new ATOM 0 HD22 ASN A 53 -4.467 20.165 -9.157 1.00 21.21 H new ATOM 745 N LYS A 54 -5.205 23.812 -5.146 1.00 31.51 N ATOM 746 CA LYS A 54 -5.822 24.118 -3.861 1.00 11.21 C ATOM 747 C LYS A 54 -5.856 22.884 -2.965 1.00 40.03 C ATOM 748 O LYS A 54 -5.860 22.994 -1.739 1.00 1.32 O ATOM 749 CB LYS A 54 -7.242 24.651 -4.068 1.00 21.53 C ATOM 750 CG LYS A 54 -7.326 25.781 -5.079 1.00 34.04 C ATOM 751 CD LYS A 54 -8.371 25.498 -6.145 1.00 42.14 C ATOM 752 CE LYS A 54 -7.905 24.417 -7.109 1.00 0.22 C ATOM 753 NZ LYS A 54 -6.877 24.926 -8.058 1.00 64.11 N ATOM 0 H LYS A 54 -5.760 24.087 -5.956 1.00 31.51 H new ATOM 0 HA LYS A 54 -5.221 24.884 -3.371 1.00 11.21 H new ATOM 0 HB2 LYS A 54 -7.884 23.833 -4.396 1.00 21.53 H new ATOM 0 HB3 LYS A 54 -7.633 25.000 -3.112 1.00 21.53 H new ATOM 0 HG2 LYS A 54 -7.570 26.712 -4.567 1.00 34.04 H new ATOM 0 HG3 LYS A 54 -6.353 25.922 -5.550 1.00 34.04 H new ATOM 0 HD2 LYS A 54 -9.302 25.187 -5.670 1.00 42.14 H new ATOM 0 HD3 LYS A 54 -8.585 26.413 -6.698 1.00 42.14 H new ATOM 0 HE2 LYS A 54 -7.495 23.579 -6.545 1.00 0.22 H new ATOM 0 HE3 LYS A 54 -8.759 24.037 -7.669 1.00 0.22 H new ATOM 0 HZ1 LYS A 54 -7.202 24.777 -9.035 1.00 64.11 H new ATOM 0 HZ2 LYS A 54 -6.726 25.942 -7.894 1.00 64.11 H new ATOM 0 HZ3 LYS A 54 -5.984 24.415 -7.909 1.00 64.11 H new ATOM 767 N CYS A 55 -5.879 21.709 -3.585 1.00 40.04 N ATOM 768 CA CYS A 55 -5.911 20.454 -2.845 1.00 73.40 C ATOM 769 C CYS A 55 -4.715 20.346 -1.904 1.00 42.00 C ATOM 770 O CYS A 55 -3.652 20.919 -2.143 1.00 42.31 O ATOM 771 CB CYS A 55 -5.922 19.268 -3.811 1.00 72.54 C ATOM 772 SG CYS A 55 -7.507 18.372 -3.871 1.00 73.32 S ATOM 0 H CYS A 55 -5.876 21.600 -4.599 1.00 40.04 H new ATOM 0 HA CYS A 55 -6.823 20.437 -2.248 1.00 73.40 H new ATOM 0 HB2 CYS A 55 -5.681 19.626 -4.812 1.00 72.54 H new ATOM 0 HB3 CYS A 55 -5.134 18.572 -3.524 1.00 72.54 H new ATOM 777 N PRO A 56 -4.890 19.594 -0.808 1.00 32.44 N ATOM 778 CA PRO A 56 -3.836 19.392 0.191 1.00 13.02 C ATOM 779 C PRO A 56 -2.694 18.530 -0.337 1.00 14.41 C ATOM 780 O PRO A 56 -2.798 17.896 -1.387 1.00 4.10 O ATOM 781 CB PRO A 56 -4.562 18.677 1.333 1.00 31.43 C ATOM 782 CG PRO A 56 -5.714 17.993 0.681 1.00 41.11 C ATOM 783 CD PRO A 56 -6.131 18.881 -0.459 1.00 2.02 C ATOM 0 HA PRO A 56 -3.369 20.332 0.487 1.00 13.02 H new ATOM 0 HB2 PRO A 56 -3.908 17.962 1.832 1.00 31.43 H new ATOM 0 HB3 PRO A 56 -4.899 19.384 2.092 1.00 31.43 H new ATOM 0 HG2 PRO A 56 -5.428 17.004 0.321 1.00 41.11 H new ATOM 0 HG3 PRO A 56 -6.534 17.851 1.386 1.00 41.11 H new ATOM 0 HD2 PRO A 56 -6.512 18.302 -1.300 1.00 2.02 H new ATOM 0 HD3 PRO A 56 -6.921 19.571 -0.163 1.00 2.02 H new ATOM 791 N PRO A 57 -1.578 18.505 0.407 1.00 54.12 N ATOM 792 CA PRO A 57 -0.396 17.724 0.033 1.00 23.31 C ATOM 793 C PRO A 57 -0.630 16.222 0.157 1.00 10.15 C ATOM 794 O PRO A 57 0.136 15.517 0.813 1.00 2.13 O ATOM 795 CB PRO A 57 0.665 18.184 1.036 1.00 41.20 C ATOM 796 CG PRO A 57 -0.110 18.657 2.217 1.00 51.41 C ATOM 797 CD PRO A 57 -1.385 19.237 1.670 1.00 73.20 C ATOM 0 HA PRO A 57 -0.116 17.883 -1.008 1.00 23.31 H new ATOM 0 HB2 PRO A 57 1.336 17.368 1.304 1.00 41.20 H new ATOM 0 HB3 PRO A 57 1.282 18.982 0.622 1.00 41.20 H new ATOM 0 HG2 PRO A 57 -0.318 17.835 2.902 1.00 51.41 H new ATOM 0 HG3 PRO A 57 0.450 19.405 2.777 1.00 51.41 H new ATOM 0 HD2 PRO A 57 -2.221 19.087 2.353 1.00 73.20 H new ATOM 0 HD3 PRO A 57 -1.299 20.311 1.503 1.00 73.20 H new ATOM 805 N ALA A 58 -1.693 15.739 -0.477 1.00 14.22 N ATOM 806 CA ALA A 58 -2.027 14.321 -0.439 1.00 23.32 C ATOM 807 C ALA A 58 -2.476 13.899 0.956 1.00 3.43 C ATOM 808 O ALA A 58 -3.669 13.740 1.212 1.00 43.30 O ATOM 809 CB ALA A 58 -0.836 13.487 -0.886 1.00 65.44 C ATOM 0 H ALA A 58 -2.338 16.309 -1.024 1.00 14.22 H new ATOM 0 HA ALA A 58 -2.856 14.150 -1.126 1.00 23.32 H new ATOM 0 HB1 ALA A 58 -1.099 12.430 -0.853 1.00 65.44 H new ATOM 0 HB2 ALA A 58 -0.562 13.761 -1.905 1.00 65.44 H new ATOM 0 HB3 ALA A 58 0.008 13.672 -0.221 1.00 65.44 H new ATOM 815 N GLU A 59 -1.512 13.720 1.854 1.00 21.12 N ATOM 816 CA GLU A 59 -1.810 13.315 3.223 1.00 1.30 C ATOM 817 C GLU A 59 -2.493 11.951 3.251 1.00 53.14 C ATOM 818 O GLU A 59 -1.833 10.914 3.203 1.00 5.24 O ATOM 819 CB GLU A 59 -2.699 14.357 3.904 1.00 13.43 C ATOM 820 CG GLU A 59 -1.984 15.160 4.977 1.00 5.53 C ATOM 821 CD GLU A 59 -1.986 14.466 6.325 1.00 33.13 C ATOM 822 OE1 GLU A 59 -2.259 13.248 6.364 1.00 63.45 O ATOM 823 OE2 GLU A 59 -1.717 15.140 7.341 1.00 23.22 O ATOM 0 H GLU A 59 -0.519 13.849 1.658 1.00 21.12 H new ATOM 0 HA GLU A 59 -0.868 13.241 3.766 1.00 1.30 H new ATOM 0 HB2 GLU A 59 -3.087 15.041 3.149 1.00 13.43 H new ATOM 0 HB3 GLU A 59 -3.557 13.854 4.350 1.00 13.43 H new ATOM 0 HG2 GLU A 59 -0.955 15.338 4.666 1.00 5.53 H new ATOM 0 HG3 GLU A 59 -2.461 16.135 5.074 1.00 5.53 H new