USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 347 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 18 ASN : amide:sc= -0.263 K(o=0.93,f=-11!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 180:sc= 0.198 (180deg=-0.466) USER MOD Set 1.3: A 35 SER OG : rot 60:sc= 0.995 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.415 K(o=1.1,f=-4.6!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.694 K(o=1.1,f=-2.4!) USER MOD Single : A 8 SER OG : rot 52:sc= 0.318 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.227 USER MOD Single : A 12 SER OG : rot 67:sc= 0.72 USER MOD Single : A 17 ASN : amide:sc= 0.833 K(o=0.83,f=-6.7!) USER MOD Single : A 19 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.873 F(o=-1.7,f=-0.87) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 2.85 (180deg=2.61) USER MOD Single : A 33 HIS : no HD1:sc= -0.116 K(o=-0.12,f=-0.73) USER MOD Single : A 37 ASN : amide:sc= -0.676 K(o=-0.68,f=-1.6) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HE2:sc= 0.109 K(o=0.11,f=-2.8!) USER MOD Single : A 44 LYS NZ :NH3+ -116:sc= 4.04 (180deg=0.018) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.380 2.757 3.412 1.00 1.00 N ATOM 38 CA LEU A 3 1.413 3.680 2.286 1.00 1.00 C ATOM 39 C LEU A 3 2.155 3.155 1.053 1.00 1.00 C ATOM 40 O LEU A 3 3.092 2.364 1.154 1.00 1.00 O ATOM 41 CB LEU A 3 2.029 5.025 2.681 1.00 1.00 C ATOM 42 CG LEU A 3 1.301 5.815 3.782 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.231 6.923 4.293 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.011 6.452 3.257 1.00 1.00 C ATOM 0 HA LEU A 3 0.365 3.799 2.012 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.054 4.848 3.008 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.082 5.651 1.790 1.00 1.00 H new ATOM 0 HG LEU A 3 1.039 5.125 4.584 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.726 7.490 5.074 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.140 6.477 4.698 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.489 7.589 3.470 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.477 7.002 4.062 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.248 7.136 2.442 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.658 5.672 2.893 1.00 1.00 H new ATOM 56 N CYS A 4 1.725 3.624 -0.117 1.00 1.00 N ATOM 57 CA CYS A 4 2.387 3.472 -1.404 1.00 1.00 C ATOM 58 C CYS A 4 2.491 4.883 -1.976 1.00 1.00 C ATOM 59 O CYS A 4 1.592 5.702 -1.762 1.00 1.00 O ATOM 60 CB CYS A 4 1.610 2.548 -2.352 1.00 1.00 C ATOM 61 SG CYS A 4 2.046 0.791 -2.242 1.00 1.00 S ATOM 0 H CYS A 4 0.854 4.150 -0.192 1.00 1.00 H new ATOM 0 HA CYS A 4 3.365 3.004 -1.286 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.545 2.656 -2.147 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.773 2.884 -3.376 1.00 1.00 H new ATOM 66 N GLU A 5 3.613 5.171 -2.636 1.00 1.00 N ATOM 67 CA GLU A 5 4.000 6.506 -3.074 1.00 1.00 C ATOM 68 C GLU A 5 3.704 6.747 -4.558 1.00 1.00 C ATOM 69 O GLU A 5 3.871 5.847 -5.382 1.00 1.00 O ATOM 70 CB GLU A 5 5.494 6.732 -2.766 1.00 1.00 C ATOM 71 CG GLU A 5 6.480 6.076 -3.751 1.00 1.00 C ATOM 72 CD GLU A 5 6.201 4.595 -3.993 1.00 1.00 C ATOM 73 OE1 GLU A 5 6.070 3.846 -3.026 1.00 1.00 O ATOM 74 OE2 GLU A 5 6.010 4.218 -5.286 1.00 1.00 O ATOM 0 H GLU A 5 4.297 4.457 -2.887 1.00 1.00 H new ATOM 0 HA GLU A 5 3.398 7.228 -2.522 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.685 7.805 -2.748 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.702 6.354 -1.765 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.438 6.606 -4.702 1.00 1.00 H new ATOM 0 HG3 GLU A 5 7.494 6.189 -3.368 1.00 1.00 H new ATOM 82 N ARG A 6 3.329 7.980 -4.898 1.00 1.00 N ATOM 83 CA ARG A 6 3.221 8.491 -6.256 1.00 1.00 C ATOM 84 C ARG A 6 4.056 9.771 -6.275 1.00 1.00 C ATOM 85 O ARG A 6 3.670 10.738 -5.615 1.00 1.00 O ATOM 86 CB ARG A 6 1.758 8.781 -6.632 1.00 1.00 C ATOM 87 CG ARG A 6 0.993 7.466 -6.865 1.00 1.00 C ATOM 88 CD ARG A 6 -0.495 7.673 -7.173 1.00 1.00 C ATOM 89 NE ARG A 6 -0.690 8.713 -8.198 1.00 1.00 N ATOM 90 CZ ARG A 6 -1.438 9.819 -8.061 1.00 1.00 C ATOM 91 NH1 ARG A 6 -2.381 9.883 -7.121 1.00 1.00 N ATOM 92 NH2 ARG A 6 -1.207 10.873 -8.849 1.00 1.00 N ATOM 0 H ARG A 6 3.082 8.679 -4.198 1.00 1.00 H new ATOM 0 HA ARG A 6 3.577 7.764 -6.985 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.278 9.352 -5.837 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.722 9.394 -7.532 1.00 1.00 H new ATOM 0 HG2 ARG A 6 1.456 6.927 -7.691 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.089 6.837 -5.980 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -0.931 6.735 -7.516 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -1.022 7.955 -6.261 1.00 1.00 H new ATOM 0 HE ARG A 6 -0.215 8.581 -9.091 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.537 9.089 -6.501 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.946 10.726 -7.022 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -0.466 10.834 -9.549 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -1.771 11.717 -8.751 1.00 1.00 H new ATOM 106 N PRO A 7 5.201 9.794 -6.979 1.00 1.00 N ATOM 107 CA PRO A 7 5.947 11.017 -7.218 1.00 1.00 C ATOM 108 C PRO A 7 5.022 12.049 -7.860 1.00 1.00 C ATOM 109 O PRO A 7 4.701 13.077 -7.269 1.00 1.00 O ATOM 110 CB PRO A 7 7.137 10.624 -8.106 1.00 1.00 C ATOM 111 CG PRO A 7 7.320 9.137 -7.799 1.00 1.00 C ATOM 112 CD PRO A 7 5.888 8.657 -7.568 1.00 1.00 C ATOM 0 HA PRO A 7 6.324 11.479 -6.306 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.926 10.795 -9.162 1.00 1.00 H new ATOM 0 HB3 PRO A 7 8.030 11.199 -7.862 1.00 1.00 H new ATOM 0 HG2 PRO A 7 7.794 8.609 -8.626 1.00 1.00 H new ATOM 0 HG3 PRO A 7 7.945 8.980 -6.920 1.00 1.00 H new ATOM 0 HD2 PRO A 7 5.418 8.353 -8.503 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.864 7.793 -6.903 1.00 1.00 H new ATOM 120 N SER A 8 4.512 11.743 -9.055 1.00 1.00 N ATOM 121 CA SER A 8 3.494 12.567 -9.662 1.00 1.00 C ATOM 122 C SER A 8 2.172 12.304 -8.939 1.00 1.00 C ATOM 123 O SER A 8 1.337 11.533 -9.420 1.00 1.00 O ATOM 124 CB SER A 8 3.419 12.190 -11.144 1.00 1.00 C ATOM 125 OG SER A 8 3.344 10.781 -11.248 1.00 1.00 O ATOM 0 H SER A 8 4.792 10.934 -9.609 1.00 1.00 H new ATOM 0 HA SER A 8 3.718 13.631 -9.582 1.00 1.00 H new ATOM 0 HB2 SER A 8 2.547 12.651 -11.608 1.00 1.00 H new ATOM 0 HB3 SER A 8 4.296 12.562 -11.674 1.00 1.00 H new ATOM 0 HG SER A 8 2.619 10.449 -10.679 1.00 1.00 H new ATOM 131 N GLY A 9 1.980 12.972 -7.800 1.00 1.00 N ATOM 132 CA GLY A 9 0.709 13.031 -7.095 1.00 1.00 C ATOM 133 C GLY A 9 -0.184 13.961 -7.912 1.00 1.00 C ATOM 134 O GLY A 9 -1.238 13.564 -8.417 1.00 1.00 O ATOM 0 H GLY A 9 2.722 13.496 -7.337 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.264 12.040 -7.009 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.842 13.409 -6.082 1.00 1.00 H new ATOM 138 N THR A 10 0.319 15.184 -8.066 1.00 1.00 N ATOM 139 CA THR A 10 -0.149 16.236 -8.951 1.00 1.00 C ATOM 140 C THR A 10 1.122 16.923 -9.470 1.00 1.00 C ATOM 141 O THR A 10 1.540 16.790 -10.622 1.00 1.00 O ATOM 142 CB THR A 10 -1.030 17.237 -8.169 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.415 17.598 -6.940 1.00 1.00 O ATOM 144 CG2 THR A 10 -2.400 16.669 -7.815 1.00 1.00 C ATOM 0 H THR A 10 1.132 15.484 -7.528 1.00 1.00 H new ATOM 0 HA THR A 10 -0.758 15.847 -9.767 1.00 1.00 H new ATOM 0 HB THR A 10 -1.147 18.095 -8.831 1.00 1.00 H new ATOM 0 HG1 THR A 10 -0.988 18.233 -6.462 1.00 1.00 H new ATOM 0 HG21 THR A 10 -2.973 17.417 -7.267 1.00 1.00 H new ATOM 0 HG22 THR A 10 -2.931 16.403 -8.729 1.00 1.00 H new ATOM 0 HG23 THR A 10 -2.277 15.781 -7.195 1.00 1.00 H new ATOM 152 N TRP A 11 1.752 17.631 -8.539 1.00 1.00 N ATOM 153 CA TRP A 11 2.846 18.556 -8.716 1.00 1.00 C ATOM 154 C TRP A 11 4.133 17.836 -9.122 1.00 1.00 C ATOM 155 O TRP A 11 5.030 17.606 -8.316 1.00 1.00 O ATOM 156 CB TRP A 11 2.976 19.309 -7.394 1.00 1.00 C ATOM 157 CG TRP A 11 3.792 20.553 -7.375 1.00 1.00 C ATOM 158 CD1 TRP A 11 4.750 20.933 -8.249 1.00 1.00 C ATOM 159 CD2 TRP A 11 3.744 21.586 -6.361 1.00 1.00 C ATOM 160 NE1 TRP A 11 5.291 22.132 -7.846 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.719 22.574 -6.670 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.978 21.769 -5.194 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.947 23.677 -5.838 1.00 1.00 C ATOM 164 CZ3 TRP A 11 3.239 22.838 -4.327 1.00 1.00 C ATOM 165 CH2 TRP A 11 4.254 23.755 -4.619 1.00 1.00 C ATOM 0 H TRP A 11 1.480 17.560 -7.559 1.00 1.00 H new ATOM 0 HA TRP A 11 2.656 19.254 -9.532 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.972 19.563 -7.055 1.00 1.00 H new ATOM 0 HB3 TRP A 11 3.397 18.623 -6.659 1.00 1.00 H new ATOM 0 HD1 TRP A 11 5.046 20.380 -9.129 1.00 1.00 H new ATOM 0 HE1 TRP A 11 6.022 22.631 -8.352 1.00 1.00 H new ATOM 0 HE3 TRP A 11 2.181 21.078 -4.965 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.641 24.452 -6.128 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.653 22.955 -3.427 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.506 24.525 -3.905 1.00 1.00 H new ATOM 176 N SER A 12 4.240 17.534 -10.412 1.00 1.00 N ATOM 177 CA SER A 12 5.334 16.734 -10.943 1.00 1.00 C ATOM 178 C SER A 12 6.547 17.600 -11.332 1.00 1.00 C ATOM 179 O SER A 12 7.619 17.057 -11.607 1.00 1.00 O ATOM 180 CB SER A 12 4.789 15.940 -12.134 1.00 1.00 C ATOM 181 OG SER A 12 3.643 15.202 -11.738 1.00 1.00 O ATOM 0 H SER A 12 3.569 17.838 -11.118 1.00 1.00 H new ATOM 0 HA SER A 12 5.702 16.051 -10.177 1.00 1.00 H new ATOM 0 HB2 SER A 12 4.532 16.618 -12.948 1.00 1.00 H new ATOM 0 HB3 SER A 12 5.555 15.263 -12.513 1.00 1.00 H new ATOM 0 HG SER A 12 2.916 15.821 -11.517 1.00 1.00 H new ATOM 187 N GLY A 13 6.380 18.928 -11.353 1.00 1.00 N ATOM 188 CA GLY A 13 7.427 19.897 -11.655 1.00 1.00 C ATOM 189 C GLY A 13 8.314 20.203 -10.445 1.00 1.00 C ATOM 190 O GLY A 13 8.389 19.413 -9.506 1.00 1.00 O ATOM 0 H GLY A 13 5.481 19.366 -11.153 1.00 1.00 H new ATOM 0 HA2 GLY A 13 8.046 19.516 -12.467 1.00 1.00 H new ATOM 0 HA3 GLY A 13 6.970 20.821 -12.009 1.00 1.00 H new ATOM 194 N VAL A 14 8.985 21.362 -10.475 1.00 1.00 N ATOM 195 CA VAL A 14 9.780 21.858 -9.356 1.00 1.00 C ATOM 196 C VAL A 14 8.851 22.043 -8.158 1.00 1.00 C ATOM 197 O VAL A 14 7.875 22.782 -8.251 1.00 1.00 O ATOM 198 CB VAL A 14 10.437 23.207 -9.696 1.00 1.00 C ATOM 199 CG1 VAL A 14 11.292 23.725 -8.530 1.00 1.00 C ATOM 200 CG2 VAL A 14 11.317 23.162 -10.951 1.00 1.00 C ATOM 0 H VAL A 14 8.988 21.982 -11.285 1.00 1.00 H new ATOM 0 HA VAL A 14 10.571 21.141 -9.135 1.00 1.00 H new ATOM 0 HB VAL A 14 9.603 23.882 -9.888 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.741 24.680 -8.804 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.664 23.859 -7.650 1.00 1.00 H new ATOM 0 HG13 VAL A 14 12.079 23.004 -8.308 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.747 24.148 -11.129 1.00 1.00 H new ATOM 0 HG22 VAL A 14 12.118 22.437 -10.808 1.00 1.00 H new ATOM 0 HG23 VAL A 14 10.712 22.869 -11.809 1.00 1.00 H new ATOM 210 N CYS A 15 9.156 21.389 -7.042 1.00 1.00 N ATOM 211 CA CYS A 15 8.277 21.340 -5.876 1.00 1.00 C ATOM 212 C CYS A 15 8.275 22.650 -5.099 1.00 1.00 C ATOM 213 O CYS A 15 7.312 22.937 -4.398 1.00 1.00 O ATOM 214 CB CYS A 15 8.676 20.213 -4.923 1.00 1.00 C ATOM 215 SG CYS A 15 9.855 20.686 -3.638 1.00 1.00 S ATOM 0 H CYS A 15 10.027 20.873 -6.919 1.00 1.00 H new ATOM 0 HA CYS A 15 7.276 21.158 -6.266 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.776 19.825 -4.445 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.104 19.398 -5.506 1.00 1.00 H new ATOM 220 N GLY A 16 9.384 23.394 -5.121 1.00 1.00 N ATOM 221 CA GLY A 16 9.520 24.650 -4.396 1.00 1.00 C ATOM 222 C GLY A 16 9.637 24.493 -2.872 1.00 1.00 C ATOM 223 O GLY A 16 10.452 25.175 -2.255 1.00 1.00 O ATOM 0 H GLY A 16 10.218 23.135 -5.649 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.402 25.174 -4.764 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.659 25.280 -4.619 1.00 1.00 H new ATOM 227 N ASN A 17 8.827 23.631 -2.245 1.00 1.00 N ATOM 228 CA ASN A 17 8.689 23.562 -0.797 1.00 1.00 C ATOM 229 C ASN A 17 7.871 22.340 -0.363 1.00 1.00 C ATOM 230 O ASN A 17 6.794 22.076 -0.897 1.00 1.00 O ATOM 231 CB ASN A 17 8.007 24.837 -0.283 1.00 1.00 C ATOM 232 CG ASN A 17 7.713 24.730 1.208 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.608 24.374 1.601 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.706 24.996 2.050 1.00 1.00 N ATOM 0 H ASN A 17 8.245 22.956 -2.741 1.00 1.00 H new ATOM 0 HA ASN A 17 9.688 23.470 -0.371 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.648 25.699 -0.471 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.079 25.004 -0.830 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.560 24.906 3.055 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.614 25.290 1.691 1.00 1.00 H new ATOM 241 N ASN A 18 8.373 21.629 0.653 1.00 1.00 N ATOM 242 CA ASN A 18 7.759 20.464 1.268 1.00 1.00 C ATOM 243 C ASN A 18 6.294 20.674 1.631 1.00 1.00 C ATOM 244 O ASN A 18 5.422 19.936 1.179 1.00 1.00 O ATOM 245 CB ASN A 18 8.549 20.132 2.536 1.00 1.00 C ATOM 246 CG ASN A 18 8.065 18.823 3.135 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.022 18.767 3.782 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.800 17.745 2.906 1.00 1.00 N ATOM 0 H ASN A 18 9.265 21.870 1.085 1.00 1.00 H new ATOM 0 HA ASN A 18 7.785 19.650 0.543 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.611 20.061 2.302 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.436 20.936 3.263 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.504 16.839 3.270 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.662 17.821 2.365 1.00 1.00 H new ATOM 255 N ASN A 19 6.050 21.637 2.517 1.00 1.00 N ATOM 256 CA ASN A 19 4.721 21.917 3.048 1.00 1.00 C ATOM 257 C ASN A 19 3.738 22.235 1.927 1.00 1.00 C ATOM 258 O ASN A 19 2.644 21.683 1.901 1.00 1.00 O ATOM 259 CB ASN A 19 4.738 23.054 4.075 1.00 1.00 C ATOM 260 CG ASN A 19 3.325 23.276 4.615 1.00 1.00 C ATOM 261 OD1 ASN A 19 2.912 22.602 5.552 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.564 24.196 4.026 1.00 1.00 N ATOM 0 H ASN A 19 6.776 22.249 2.889 1.00 1.00 H new ATOM 0 HA ASN A 19 4.390 21.013 3.559 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.417 22.810 4.892 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.110 23.969 3.614 1.00 1.00 H new ATOM 0 HD21 ASN A 19 1.611 24.355 4.353 1.00 1.00 H new ATOM 0 HD22 ASN A 19 2.934 24.742 3.248 1.00 1.00 H new ATOM 269 N ALA A 20 4.115 23.129 1.010 1.00 1.00 N ATOM 270 CA ALA A 20 3.268 23.452 -0.129 1.00 1.00 C ATOM 271 C ALA A 20 2.942 22.179 -0.908 1.00 1.00 C ATOM 272 O ALA A 20 1.772 21.903 -1.160 1.00 1.00 O ATOM 273 CB ALA A 20 3.937 24.489 -1.032 1.00 1.00 C ATOM 0 H ALA A 20 4.999 23.638 1.038 1.00 1.00 H new ATOM 0 HA ALA A 20 2.338 23.887 0.238 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.284 24.713 -1.875 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.122 25.401 -0.464 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.883 24.094 -1.401 1.00 1.00 H new ATOM 279 N CYS A 21 3.969 21.400 -1.272 1.00 1.00 N ATOM 280 CA CYS A 21 3.787 20.140 -1.987 1.00 1.00 C ATOM 281 C CYS A 21 2.762 19.250 -1.270 1.00 1.00 C ATOM 282 O CYS A 21 1.753 18.839 -1.846 1.00 1.00 O ATOM 283 CB CYS A 21 5.131 19.408 -2.123 1.00 1.00 C ATOM 284 SG CYS A 21 5.066 17.596 -2.038 1.00 1.00 S ATOM 0 H CYS A 21 4.944 21.628 -1.078 1.00 1.00 H new ATOM 0 HA CYS A 21 3.406 20.362 -2.984 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.581 19.691 -3.075 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.797 19.765 -1.337 1.00 1.00 H new ATOM 289 N LYS A 22 3.048 18.968 0.004 1.00 1.00 N ATOM 290 CA LYS A 22 2.254 18.146 0.903 1.00 1.00 C ATOM 291 C LYS A 22 0.801 18.598 0.861 1.00 1.00 C ATOM 292 O LYS A 22 -0.091 17.835 0.487 1.00 1.00 O ATOM 293 CB LYS A 22 2.873 18.296 2.304 1.00 1.00 C ATOM 294 CG LYS A 22 2.057 17.713 3.469 1.00 1.00 C ATOM 295 CD LYS A 22 2.687 18.011 4.847 1.00 1.00 C ATOM 296 CE LYS A 22 3.827 17.080 5.301 1.00 1.00 C ATOM 297 NZ LYS A 22 5.014 17.127 4.424 1.00 1.00 N ATOM 0 H LYS A 22 3.888 19.330 0.455 1.00 1.00 H new ATOM 0 HA LYS A 22 2.261 17.095 0.613 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.853 17.819 2.299 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.036 19.357 2.496 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.047 18.122 3.440 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.968 16.634 3.341 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.067 19.033 4.834 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.898 17.974 5.598 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.124 17.350 6.314 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.455 16.056 5.340 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.740 16.478 4.788 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.745 16.841 3.461 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.393 18.095 4.405 1.00 1.00 H new ATOM 311 N ASN A 23 0.601 19.852 1.266 1.00 1.00 N ATOM 312 CA ASN A 23 -0.683 20.514 1.310 1.00 1.00 C ATOM 313 C ASN A 23 -1.388 20.301 -0.018 1.00 1.00 C ATOM 314 O ASN A 23 -2.395 19.604 -0.061 1.00 1.00 O ATOM 315 CB ASN A 23 -0.449 22.000 1.624 1.00 1.00 C ATOM 316 CG ASN A 23 -1.653 22.925 1.458 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.783 22.516 1.194 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.393 24.220 1.610 1.00 1.00 N ATOM 0 H ASN A 23 1.365 20.449 1.583 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.325 20.104 2.090 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.095 22.081 2.652 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.353 22.363 0.981 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.141 24.906 1.508 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.445 24.528 1.829 1.00 1.00 H new ATOM 325 N GLN A 24 -0.837 20.839 -1.107 1.00 1.00 N ATOM 326 CA GLN A 24 -1.458 20.742 -2.415 1.00 1.00 C ATOM 327 C GLN A 24 -1.852 19.305 -2.747 1.00 1.00 C ATOM 328 O GLN A 24 -2.983 19.097 -3.173 1.00 1.00 O ATOM 329 CB GLN A 24 -0.583 21.392 -3.491 1.00 1.00 C ATOM 330 CG GLN A 24 -0.614 22.919 -3.307 1.00 1.00 C ATOM 331 CD GLN A 24 0.164 23.715 -4.350 1.00 1.00 C ATOM 332 OE1 GLN A 24 0.261 23.219 -5.580 1.00 1.00 O flip ATOM 333 NE2 GLN A 24 0.679 24.786 -4.052 1.00 1.00 N flip ATOM 0 H GLN A 24 0.046 21.349 -1.101 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.389 21.308 -2.392 1.00 1.00 H new ATOM 0 HB2 GLN A 24 0.440 21.025 -3.416 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.946 21.125 -4.483 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -1.653 23.250 -3.321 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.217 23.158 -2.320 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.592 25.147 -3.102 1.00 1.00 H new ATOM 0 HE22 GLN A 24 1.195 25.317 -4.754 1.00 1.00 H new ATOM 342 N CYS A 25 -0.994 18.303 -2.520 1.00 1.00 N ATOM 343 CA CYS A 25 -1.422 16.941 -2.824 1.00 1.00 C ATOM 344 C CYS A 25 -2.658 16.531 -2.020 1.00 1.00 C ATOM 345 O CYS A 25 -3.677 16.166 -2.610 1.00 1.00 O ATOM 346 CB CYS A 25 -0.337 15.886 -2.634 1.00 1.00 C ATOM 347 SG CYS A 25 -0.896 14.371 -3.456 1.00 1.00 S ATOM 0 H CYS A 25 -0.050 18.402 -2.147 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.666 16.974 -3.886 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.607 16.227 -3.060 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.161 15.704 -1.574 1.00 1.00 H new ATOM 352 N ILE A 26 -2.573 16.581 -0.682 1.00 1.00 N ATOM 353 CA ILE A 26 -3.633 16.053 0.185 1.00 1.00 C ATOM 354 C ILE A 26 -4.876 16.960 0.184 1.00 1.00 C ATOM 355 O ILE A 26 -5.965 16.562 0.612 1.00 1.00 O ATOM 356 CB ILE A 26 -3.096 15.801 1.610 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.899 17.104 2.404 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.800 14.978 1.555 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.295 16.883 3.794 1.00 1.00 C ATOM 0 H ILE A 26 -1.781 16.982 -0.179 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.953 15.093 -0.220 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.851 15.227 2.146 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.251 17.772 1.837 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.861 17.606 2.509 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.433 14.808 2.567 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.998 14.019 1.075 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.048 15.521 0.983 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.183 17.843 4.299 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.953 16.240 4.379 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.318 16.409 3.695 1.00 1.00 H new ATOM 371 N ASN A 27 -4.707 18.189 -0.301 1.00 1.00 N ATOM 372 CA ASN A 27 -5.742 19.195 -0.436 1.00 1.00 C ATOM 373 C ASN A 27 -6.496 18.953 -1.742 1.00 1.00 C ATOM 374 O ASN A 27 -7.705 18.725 -1.708 1.00 1.00 O ATOM 375 CB ASN A 27 -5.068 20.568 -0.363 1.00 1.00 C ATOM 376 CG ASN A 27 -6.010 21.757 -0.312 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.157 21.689 -0.738 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.509 22.867 0.222 1.00 1.00 N ATOM 0 H ASN A 27 -3.798 18.520 -0.624 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.481 19.145 0.363 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.430 20.594 0.521 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.416 20.680 -1.230 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.085 23.706 0.289 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.548 22.880 0.565 1.00 1.00 H new ATOM 385 N LEU A 28 -5.787 18.909 -2.875 1.00 1.00 N ATOM 386 CA LEU A 28 -6.394 18.683 -4.181 1.00 1.00 C ATOM 387 C LEU A 28 -6.899 17.242 -4.287 1.00 1.00 C ATOM 388 O LEU A 28 -8.108 17.028 -4.358 1.00 1.00 O ATOM 389 CB LEU A 28 -5.410 19.028 -5.311 1.00 1.00 C ATOM 390 CG LEU A 28 -5.392 20.519 -5.693 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.073 21.458 -4.523 1.00 1.00 C ATOM 392 CD2 LEU A 28 -4.358 20.731 -6.804 1.00 1.00 C ATOM 0 H LEU A 28 -4.775 19.030 -2.907 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.252 19.347 -4.289 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.406 18.729 -5.009 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.665 18.441 -6.193 1.00 1.00 H new ATOM 0 HG LEU A 28 -6.399 20.771 -6.024 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.079 22.490 -4.873 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -5.824 21.335 -3.743 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.089 21.217 -4.121 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -4.335 21.784 -7.084 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -3.373 20.429 -6.447 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -4.629 20.131 -7.672 1.00 1.00 H new ATOM 404 N GLU A 29 -6.003 16.246 -4.268 1.00 1.00 N ATOM 405 CA GLU A 29 -6.433 14.851 -4.177 1.00 1.00 C ATOM 406 C GLU A 29 -6.519 14.491 -2.696 1.00 1.00 C ATOM 407 O GLU A 29 -6.384 15.369 -1.851 1.00 1.00 O ATOM 408 CB GLU A 29 -5.601 13.921 -5.078 1.00 1.00 C ATOM 409 CG GLU A 29 -4.072 13.971 -4.947 1.00 1.00 C ATOM 410 CD GLU A 29 -3.411 13.348 -6.173 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.671 12.375 -6.043 1.00 1.00 O ATOM 412 OE2 GLU A 29 -3.708 13.918 -7.370 1.00 1.00 O ATOM 0 H GLU A 29 -4.993 16.380 -4.314 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.431 14.705 -4.591 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.920 12.897 -4.885 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.855 14.144 -6.114 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.744 15.004 -4.835 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.760 13.439 -4.048 1.00 1.00 H new ATOM 420 N LYS A 30 -6.863 13.249 -2.354 1.00 1.00 N ATOM 421 CA LYS A 30 -7.209 12.862 -0.984 1.00 1.00 C ATOM 422 C LYS A 30 -6.162 11.979 -0.304 1.00 1.00 C ATOM 423 O LYS A 30 -6.465 11.362 0.718 1.00 1.00 O ATOM 424 CB LYS A 30 -8.646 12.327 -0.938 1.00 1.00 C ATOM 425 CG LYS A 30 -9.642 13.486 -1.134 1.00 1.00 C ATOM 426 CD LYS A 30 -9.767 14.377 0.122 1.00 1.00 C ATOM 427 CE LYS A 30 -9.774 15.886 -0.187 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.441 16.421 -0.542 1.00 1.00 N ATOM 0 H LYS A 30 -6.910 12.479 -3.022 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.188 13.757 -0.362 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.789 11.577 -1.716 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.830 11.835 0.017 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.322 14.097 -1.978 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.622 13.080 -1.387 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.685 14.119 0.650 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.939 14.157 0.796 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.464 16.078 -1.008 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.154 16.425 0.681 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.535 17.409 -0.852 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.817 16.376 0.288 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.033 15.854 -1.313 1.00 1.00 H new ATOM 442 N ALA A 31 -4.964 11.884 -0.889 1.00 1.00 N ATOM 443 CA ALA A 31 -3.772 11.277 -0.298 1.00 1.00 C ATOM 444 C ALA A 31 -3.619 11.582 1.200 1.00 1.00 C ATOM 445 O ALA A 31 -4.156 12.575 1.690 1.00 1.00 O ATOM 446 CB ALA A 31 -2.561 11.840 -1.033 1.00 1.00 C ATOM 0 H ALA A 31 -4.793 12.244 -1.828 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.859 10.195 -0.396 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.650 11.408 -0.618 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.630 11.592 -2.092 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.535 12.923 -0.915 1.00 1.00 H new ATOM 452 N ARG A 32 -2.886 10.735 1.935 1.00 1.00 N ATOM 453 CA ARG A 32 -2.679 10.934 3.367 1.00 1.00 C ATOM 454 C ARG A 32 -1.469 11.821 3.612 1.00 1.00 C ATOM 455 O ARG A 32 -1.590 12.843 4.281 1.00 1.00 O ATOM 456 CB ARG A 32 -2.506 9.600 4.115 1.00 1.00 C ATOM 457 CG ARG A 32 -3.712 8.653 4.103 1.00 1.00 C ATOM 458 CD ARG A 32 -4.833 8.997 5.105 1.00 1.00 C ATOM 459 NE ARG A 32 -5.468 10.298 4.845 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.075 10.635 3.697 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.415 9.694 2.815 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.299 11.916 3.402 1.00 1.00 N ATOM 0 H ARG A 32 -2.428 9.906 1.557 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.572 11.423 3.755 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.654 9.074 3.684 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.254 9.820 5.152 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.136 8.644 3.099 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.361 7.642 4.310 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -5.593 8.216 5.071 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -4.421 8.997 6.114 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.445 10.994 5.591 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.214 8.714 3.012 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.876 9.955 1.943 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -6.008 12.647 4.051 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.761 12.165 2.527 1.00 1.00 H new ATOM 476 N HIS A 33 -0.295 11.382 3.154 1.00 1.00 N ATOM 477 CA HIS A 33 0.929 12.159 3.281 1.00 1.00 C ATOM 478 C HIS A 33 1.324 12.729 1.927 1.00 1.00 C ATOM 479 O HIS A 33 0.885 12.262 0.876 1.00 1.00 O ATOM 480 CB HIS A 33 2.076 11.318 3.864 1.00 1.00 C ATOM 481 CG HIS A 33 1.883 10.871 5.286 1.00 1.00 C ATOM 482 ND1 HIS A 33 0.737 10.228 5.724 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.718 10.909 6.376 1.00 1.00 C ATOM 484 CE1 HIS A 33 0.908 9.939 7.023 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.101 10.326 7.481 1.00 1.00 N ATOM 0 H HIS A 33 -0.171 10.483 2.688 1.00 1.00 H new ATOM 0 HA HIS A 33 0.738 12.978 3.974 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.213 10.436 3.238 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.997 11.898 3.804 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.712 11.331 6.376 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.163 9.448 7.631 1.00 1.00 H new ATOM 0 HE2 HIS A 33 2.475 10.219 8.424 1.00 1.00 H new ATOM 493 N GLY A 34 2.223 13.704 1.984 1.00 1.00 N ATOM 494 CA GLY A 34 2.936 14.256 0.860 1.00 1.00 C ATOM 495 C GLY A 34 4.116 15.009 1.451 1.00 1.00 C ATOM 496 O GLY A 34 4.066 15.370 2.628 1.00 1.00 O ATOM 0 H GLY A 34 2.481 14.148 2.866 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.272 13.469 0.185 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.297 14.922 0.280 1.00 1.00 H new ATOM 500 N SER A 35 5.199 15.169 0.699 1.00 1.00 N ATOM 501 CA SER A 35 6.444 15.791 1.130 1.00 1.00 C ATOM 502 C SER A 35 7.318 15.903 -0.110 1.00 1.00 C ATOM 503 O SER A 35 7.164 15.112 -1.034 1.00 1.00 O ATOM 504 CB SER A 35 7.141 14.929 2.198 1.00 1.00 C ATOM 505 OG SER A 35 6.540 15.133 3.464 1.00 1.00 O ATOM 0 H SER A 35 5.234 14.854 -0.271 1.00 1.00 H new ATOM 0 HA SER A 35 6.259 16.768 1.576 1.00 1.00 H new ATOM 0 HB2 SER A 35 7.078 13.876 1.923 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.200 15.183 2.246 1.00 1.00 H new ATOM 0 HG SER A 35 5.592 14.887 3.420 1.00 1.00 H new ATOM 511 N CYS A 36 8.208 16.891 -0.151 1.00 1.00 N ATOM 512 CA CYS A 36 9.103 17.077 -1.282 1.00 1.00 C ATOM 513 C CYS A 36 10.445 16.421 -0.995 1.00 1.00 C ATOM 514 O CYS A 36 10.912 16.490 0.141 1.00 1.00 O ATOM 515 CB CYS A 36 9.285 18.563 -1.562 1.00 1.00 C ATOM 516 SG CYS A 36 10.481 18.871 -2.868 1.00 1.00 S ATOM 0 H CYS A 36 8.326 17.578 0.594 1.00 1.00 H new ATOM 0 HA CYS A 36 8.668 16.608 -2.164 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.325 18.998 -1.842 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.609 19.065 -0.650 1.00 1.00 H new ATOM 521 N ASN A 37 11.058 15.807 -2.012 1.00 1.00 N ATOM 522 CA ASN A 37 12.424 15.295 -1.945 1.00 1.00 C ATOM 523 C ASN A 37 13.206 15.790 -3.163 1.00 1.00 C ATOM 524 O ASN A 37 12.603 16.184 -4.161 1.00 1.00 O ATOM 525 CB ASN A 37 12.412 13.761 -1.887 1.00 1.00 C ATOM 526 CG ASN A 37 13.839 13.225 -1.963 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.700 13.653 -1.202 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.136 12.386 -2.948 1.00 1.00 N ATOM 0 H ASN A 37 10.611 15.651 -2.915 1.00 1.00 H new ATOM 0 HA ASN A 37 12.910 15.661 -1.040 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.938 13.427 -0.964 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.821 13.362 -2.711 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.100 12.082 -3.086 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.400 12.045 -3.567 1.00 1.00 H new ATOM 535 N TYR A 38 14.543 15.768 -3.105 1.00 1.00 N ATOM 536 CA TYR A 38 15.353 16.059 -4.274 1.00 1.00 C ATOM 537 C TYR A 38 15.226 14.936 -5.304 1.00 1.00 C ATOM 538 O TYR A 38 15.862 13.892 -5.180 1.00 1.00 O ATOM 539 CB TYR A 38 16.815 16.348 -3.919 1.00 1.00 C ATOM 540 CG TYR A 38 17.578 16.854 -5.132 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.398 18.185 -5.552 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.218 15.938 -5.989 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.821 18.591 -6.829 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.627 16.341 -7.273 1.00 1.00 C ATOM 545 CZ TYR A 38 18.410 17.660 -7.702 1.00 1.00 C ATOM 546 OH TYR A 38 18.766 18.024 -8.965 1.00 1.00 O ATOM 0 H TYR A 38 15.076 15.552 -2.263 1.00 1.00 H new ATOM 0 HA TYR A 38 14.968 16.976 -4.720 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.860 17.089 -3.121 1.00 1.00 H new ATOM 0 HB3 TYR A 38 17.287 15.442 -3.539 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.932 18.899 -4.889 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.395 14.925 -5.660 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.694 19.618 -7.139 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.110 15.633 -7.931 1.00 1.00 H new ATOM 0 HH TYR A 38 19.159 17.255 -9.428 1.00 1.00 H new ATOM 556 N VAL A 39 14.405 15.174 -6.328 1.00 1.00 N ATOM 557 CA VAL A 39 14.284 14.360 -7.526 1.00 1.00 C ATOM 558 C VAL A 39 14.147 15.359 -8.683 1.00 1.00 C ATOM 559 O VAL A 39 13.995 16.563 -8.441 1.00 1.00 O ATOM 560 CB VAL A 39 13.083 13.393 -7.404 1.00 1.00 C ATOM 561 CG1 VAL A 39 13.031 12.355 -8.533 1.00 1.00 C ATOM 562 CG2 VAL A 39 13.079 12.636 -6.069 1.00 1.00 C ATOM 0 H VAL A 39 13.779 15.979 -6.339 1.00 1.00 H new ATOM 0 HA VAL A 39 15.147 13.714 -7.691 1.00 1.00 H new ATOM 0 HB VAL A 39 12.207 14.038 -7.469 1.00 1.00 H new ATOM 0 HG11 VAL A 39 12.167 11.706 -8.391 1.00 1.00 H new ATOM 0 HG12 VAL A 39 12.948 12.865 -9.493 1.00 1.00 H new ATOM 0 HG13 VAL A 39 13.941 11.755 -8.518 1.00 1.00 H new ATOM 0 HG21 VAL A 39 12.217 11.970 -6.031 1.00 1.00 H new ATOM 0 HG22 VAL A 39 13.994 12.051 -5.980 1.00 1.00 H new ATOM 0 HG23 VAL A 39 13.023 13.349 -5.247 1.00 1.00 H new ATOM 572 N PHE A 40 14.225 14.878 -9.930 1.00 1.00 N ATOM 573 CA PHE A 40 14.081 15.716 -11.114 1.00 1.00 C ATOM 574 C PHE A 40 12.733 16.456 -11.073 1.00 1.00 C ATOM 575 O PHE A 40 11.752 15.888 -10.592 1.00 1.00 O ATOM 576 CB PHE A 40 14.207 14.872 -12.398 1.00 1.00 C ATOM 577 CG PHE A 40 12.912 14.248 -12.896 1.00 1.00 C ATOM 578 CD1 PHE A 40 12.503 12.984 -12.432 1.00 1.00 C ATOM 579 CD2 PHE A 40 12.120 14.931 -13.841 1.00 1.00 C ATOM 580 CE1 PHE A 40 11.312 12.408 -12.908 1.00 1.00 C ATOM 581 CE2 PHE A 40 10.940 14.346 -14.332 1.00 1.00 C ATOM 582 CZ PHE A 40 10.537 13.082 -13.868 1.00 1.00 C ATOM 0 H PHE A 40 14.390 13.894 -10.141 1.00 1.00 H new ATOM 0 HA PHE A 40 14.882 16.455 -11.121 1.00 1.00 H new ATOM 0 HB2 PHE A 40 14.615 15.502 -13.188 1.00 1.00 H new ATOM 0 HB3 PHE A 40 14.930 14.076 -12.220 1.00 1.00 H new ATOM 0 HD1 PHE A 40 13.105 12.455 -11.708 1.00 1.00 H new ATOM 0 HD2 PHE A 40 12.421 15.908 -14.189 1.00 1.00 H new ATOM 0 HE1 PHE A 40 10.992 11.446 -12.536 1.00 1.00 H new ATOM 0 HE2 PHE A 40 10.343 14.868 -15.066 1.00 1.00 H new ATOM 0 HZ PHE A 40 9.633 12.629 -14.248 1.00 1.00 H new ATOM 592 N PRO A 41 12.614 17.675 -11.617 1.00 1.00 N ATOM 593 CA PRO A 41 13.655 18.428 -12.296 1.00 1.00 C ATOM 594 C PRO A 41 14.708 18.938 -11.313 1.00 1.00 C ATOM 595 O PRO A 41 15.898 18.858 -11.603 1.00 1.00 O ATOM 596 CB PRO A 41 12.922 19.573 -13.004 1.00 1.00 C ATOM 597 CG PRO A 41 11.674 19.788 -12.148 1.00 1.00 C ATOM 598 CD PRO A 41 11.344 18.384 -11.655 1.00 1.00 C ATOM 0 HA PRO A 41 14.208 17.813 -13.006 1.00 1.00 H new ATOM 0 HB2 PRO A 41 13.535 20.473 -13.051 1.00 1.00 H new ATOM 0 HB3 PRO A 41 12.664 19.310 -14.030 1.00 1.00 H new ATOM 0 HG2 PRO A 41 11.866 20.471 -11.320 1.00 1.00 H new ATOM 0 HG3 PRO A 41 10.856 20.214 -12.729 1.00 1.00 H new ATOM 0 HD2 PRO A 41 10.882 18.413 -10.668 1.00 1.00 H new ATOM 0 HD3 PRO A 41 10.639 17.890 -12.323 1.00 1.00 H new ATOM 606 N ALA A 42 14.278 19.417 -10.144 1.00 1.00 N ATOM 607 CA ALA A 42 15.167 19.922 -9.110 1.00 1.00 C ATOM 608 C ALA A 42 14.340 20.208 -7.864 1.00 1.00 C ATOM 609 O ALA A 42 13.971 21.359 -7.640 1.00 1.00 O ATOM 610 CB ALA A 42 15.885 21.195 -9.576 1.00 1.00 C ATOM 0 H ALA A 42 13.291 19.463 -9.891 1.00 1.00 H new ATOM 0 HA ALA A 42 15.931 19.176 -8.891 1.00 1.00 H new ATOM 0 HB1 ALA A 42 16.544 21.552 -8.784 1.00 1.00 H new ATOM 0 HB2 ALA A 42 16.474 20.975 -10.466 1.00 1.00 H new ATOM 0 HB3 ALA A 42 15.148 21.964 -9.809 1.00 1.00 H new ATOM 616 N HIS A 43 14.061 19.160 -7.084 1.00 1.00 N ATOM 617 CA HIS A 43 13.126 19.138 -5.960 1.00 1.00 C ATOM 618 C HIS A 43 11.757 18.796 -6.531 1.00 1.00 C ATOM 619 O HIS A 43 11.241 19.531 -7.370 1.00 1.00 O ATOM 620 CB HIS A 43 13.090 20.426 -5.120 1.00 1.00 C ATOM 621 CG HIS A 43 14.430 20.862 -4.588 1.00 1.00 C ATOM 622 ND1 HIS A 43 15.238 21.756 -5.269 1.00 1.00 N ATOM 623 CD2 HIS A 43 15.119 20.550 -3.441 1.00 1.00 C ATOM 624 CE1 HIS A 43 16.350 21.935 -4.537 1.00 1.00 C ATOM 625 NE2 HIS A 43 16.341 21.220 -3.409 1.00 1.00 N ATOM 0 H HIS A 43 14.507 18.255 -7.230 1.00 1.00 H new ATOM 0 HA HIS A 43 13.465 18.388 -5.246 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.676 21.230 -5.728 1.00 1.00 H new ATOM 0 HB3 HIS A 43 12.410 20.279 -4.281 1.00 1.00 H new ATOM 0 HD1 HIS A 43 15.027 22.198 -6.164 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.764 19.880 -2.672 1.00 1.00 H new ATOM 0 HE1 HIS A 43 17.162 22.585 -4.828 1.00 1.00 H new ATOM 633 N LYS A 44 11.197 17.662 -6.115 1.00 1.00 N ATOM 634 CA LYS A 44 9.965 17.113 -6.654 1.00 1.00 C ATOM 635 C LYS A 44 9.055 16.724 -5.500 1.00 1.00 C ATOM 636 O LYS A 44 9.512 16.171 -4.496 1.00 1.00 O ATOM 637 CB LYS A 44 10.279 15.897 -7.511 1.00 1.00 C ATOM 638 CG LYS A 44 9.196 15.615 -8.558 1.00 1.00 C ATOM 639 CD LYS A 44 9.492 14.245 -9.182 1.00 1.00 C ATOM 640 CE LYS A 44 8.845 14.047 -10.557 1.00 1.00 C ATOM 641 NZ LYS A 44 9.396 14.986 -11.555 1.00 1.00 N ATOM 0 H LYS A 44 11.602 17.089 -5.375 1.00 1.00 H new ATOM 0 HA LYS A 44 9.465 17.856 -7.275 1.00 1.00 H new ATOM 0 HB2 LYS A 44 11.234 16.049 -8.014 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.393 15.024 -6.868 1.00 1.00 H new ATOM 0 HG2 LYS A 44 8.208 15.619 -8.097 1.00 1.00 H new ATOM 0 HG3 LYS A 44 9.194 16.391 -9.324 1.00 1.00 H new ATOM 0 HD2 LYS A 44 10.571 14.123 -9.276 1.00 1.00 H new ATOM 0 HD3 LYS A 44 9.140 13.464 -8.508 1.00 1.00 H new ATOM 0 HE2 LYS A 44 9.006 13.022 -10.892 1.00 1.00 H new ATOM 0 HE3 LYS A 44 7.767 14.190 -10.477 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 8.644 15.627 -11.881 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 10.162 15.542 -11.123 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 9.771 14.452 -12.365 1.00 1.00 H new ATOM 655 N CYS A 45 7.764 17.012 -5.657 1.00 1.00 N ATOM 656 CA CYS A 45 6.766 16.582 -4.702 1.00 1.00 C ATOM 657 C CYS A 45 6.652 15.061 -4.754 1.00 1.00 C ATOM 658 O CYS A 45 6.743 14.484 -5.836 1.00 1.00 O ATOM 659 CB CYS A 45 5.426 17.239 -5.035 1.00 1.00 C ATOM 660 SG CYS A 45 4.139 16.997 -3.796 1.00 1.00 S ATOM 0 H CYS A 45 7.392 17.544 -6.443 1.00 1.00 H new ATOM 0 HA CYS A 45 7.055 16.880 -3.694 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.585 18.309 -5.170 1.00 1.00 H new ATOM 0 HB3 CYS A 45 5.072 16.847 -5.988 1.00 1.00 H new ATOM 665 N ILE A 46 6.486 14.419 -3.599 1.00 1.00 N ATOM 666 CA ILE A 46 6.149 13.013 -3.462 1.00 1.00 C ATOM 667 C ILE A 46 4.844 12.982 -2.673 1.00 1.00 C ATOM 668 O ILE A 46 4.684 13.769 -1.738 1.00 1.00 O ATOM 669 CB ILE A 46 7.254 12.242 -2.713 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.675 12.480 -3.263 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.924 10.742 -2.680 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.899 11.976 -4.691 1.00 1.00 C ATOM 0 H ILE A 46 6.588 14.888 -2.699 1.00 1.00 H new ATOM 0 HA ILE A 46 6.049 12.533 -4.436 1.00 1.00 H new ATOM 0 HB ILE A 46 7.267 12.640 -1.698 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.888 13.548 -3.231 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.392 11.992 -2.603 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.712 10.208 -2.148 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.973 10.590 -2.169 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.853 10.363 -3.699 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.925 12.186 -4.994 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.722 10.901 -4.729 1.00 1.00 H new ATOM 0 HD13 ILE A 46 8.210 12.482 -5.368 1.00 1.00 H new ATOM 684 N CYS A 47 3.911 12.105 -3.049 1.00 1.00 N ATOM 685 CA CYS A 47 2.616 11.988 -2.395 1.00 1.00 C ATOM 686 C CYS A 47 2.331 10.528 -2.043 1.00 1.00 C ATOM 687 O CYS A 47 2.884 9.651 -2.702 1.00 1.00 O ATOM 688 CB CYS A 47 1.564 12.597 -3.305 1.00 1.00 C ATOM 689 SG CYS A 47 0.021 12.830 -2.431 1.00 1.00 S ATOM 0 H CYS A 47 4.039 11.453 -3.823 1.00 1.00 H new ATOM 0 HA CYS A 47 2.604 12.534 -1.452 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.918 13.554 -3.687 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.404 11.949 -4.167 1.00 1.00 H new ATOM 694 N TYR A 48 1.539 10.248 -0.997 1.00 1.00 N ATOM 695 CA TYR A 48 1.388 8.896 -0.458 1.00 1.00 C ATOM 696 C TYR A 48 -0.058 8.570 -0.059 1.00 1.00 C ATOM 697 O TYR A 48 -0.733 9.368 0.602 1.00 1.00 O ATOM 698 CB TYR A 48 2.298 8.708 0.757 1.00 1.00 C ATOM 699 CG TYR A 48 3.744 9.146 0.607 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.089 10.495 0.808 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.759 8.195 0.399 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.433 10.897 0.792 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.109 8.592 0.403 1.00 1.00 C ATOM 704 CZ TYR A 48 6.445 9.941 0.614 1.00 1.00 C ATOM 705 OH TYR A 48 7.749 10.334 0.638 1.00 1.00 O ATOM 0 H TYR A 48 0.989 10.952 -0.505 1.00 1.00 H new ATOM 0 HA TYR A 48 1.672 8.211 -1.257 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.863 9.254 1.594 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.290 7.652 1.027 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.313 11.227 0.976 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.502 7.159 0.236 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.688 11.939 0.916 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.887 7.860 0.244 1.00 1.00 H new ATOM 0 HH TYR A 48 8.328 9.555 0.501 1.00 1.00 H new ATOM 715 N PHE A 49 -0.504 7.361 -0.418 1.00 1.00 N ATOM 716 CA PHE A 49 -1.863 6.863 -0.284 1.00 1.00 C ATOM 717 C PHE A 49 -1.779 5.487 0.385 1.00 1.00 C ATOM 718 O PHE A 49 -0.795 4.786 0.157 1.00 1.00 O ATOM 719 CB PHE A 49 -2.491 6.700 -1.681 1.00 1.00 C ATOM 720 CG PHE A 49 -2.093 7.736 -2.721 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.785 7.721 -3.230 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.963 8.778 -3.096 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.264 8.869 -3.828 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.495 9.815 -3.925 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.129 9.886 -4.264 1.00 1.00 C ATOM 0 H PHE A 49 0.118 6.668 -0.834 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.470 7.553 0.303 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.228 5.713 -2.062 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.576 6.721 -1.574 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.185 6.826 -3.159 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -3.986 8.781 -2.749 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.803 8.975 -3.955 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -3.184 10.557 -4.302 1.00 1.00 H new ATOM 0 HZ PHE A 49 -0.753 10.711 -4.851 1.00 1.00 H new ATOM 735 N PRO A 50 -2.778 5.076 1.182 1.00 1.00 N ATOM 736 CA PRO A 50 -2.815 3.761 1.803 1.00 1.00 C ATOM 737 C PRO A 50 -2.865 2.702 0.702 1.00 1.00 C ATOM 738 O PRO A 50 -3.727 2.751 -0.176 1.00 1.00 O ATOM 739 CB PRO A 50 -4.070 3.752 2.681 1.00 1.00 C ATOM 740 CG PRO A 50 -4.982 4.780 2.010 1.00 1.00 C ATOM 741 CD PRO A 50 -3.993 5.809 1.461 1.00 1.00 C ATOM 0 HA PRO A 50 -1.938 3.543 2.412 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.532 2.765 2.711 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.842 4.029 3.710 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.580 4.332 1.217 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.677 5.227 2.720 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.381 6.282 0.559 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.813 6.604 2.185 1.00 1.00 H new ATOM 749 N CYS A 51 -1.930 1.753 0.707 1.00 1.00 N ATOM 750 CA CYS A 51 -1.769 0.848 -0.421 1.00 1.00 C ATOM 751 C CYS A 51 -2.799 -0.274 -0.361 1.00 1.00 C ATOM 752 O CYS A 51 -2.445 -1.405 -0.032 1.00 1.00 O ATOM 753 CB CYS A 51 -0.331 0.342 -0.476 1.00 1.00 C ATOM 754 SG CYS A 51 0.202 -0.168 -2.118 1.00 1.00 S ATOM 755 OXT CYS A 51 -4.080 0.089 -0.645 1.00 0.00 O ATOM 0 H CYS A 51 -1.278 1.594 1.476 1.00 1.00 H new ATOM 0 HA CYS A 51 -1.956 1.382 -1.353 1.00 1.00 H new ATOM 0 HB2 CYS A 51 0.334 1.127 -0.117 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.227 -0.501 0.207 1.00 1.00 H new