USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 272 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0896 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 130:sc= 0.114 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -8.45! C(o=-8.5!,f=-7.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.267 -0.036 -0.104 1.00 0.00 N ATOM 2 CA ASP A 1 2.040 -0.037 -1.341 1.00 0.00 C ATOM 3 C ASP A 1 2.499 1.374 -1.695 1.00 0.00 C ATOM 4 O ASP A 1 2.293 1.842 -2.815 1.00 0.00 O ATOM 5 CB ASP A 1 1.210 -0.618 -2.486 1.00 0.00 C ATOM 6 CG ASP A 1 2.019 -0.797 -3.755 1.00 0.00 C ATOM 7 OD1 ASP A 1 2.812 -1.759 -3.822 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.860 0.026 -4.682 1.00 0.00 O ATOM 0 H1 ASP A 1 0.965 -1.006 0.117 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.855 0.329 0.672 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.429 0.570 -0.219 1.00 0.00 H new ATOM 0 HA ASP A 1 2.921 -0.660 -1.189 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.800 -1.581 -2.181 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.364 0.039 -2.688 1.00 0.00 H new ATOM 13 N ASP A 2 3.122 2.047 -0.733 1.00 0.00 N ATOM 14 CA ASP A 2 3.610 3.405 -0.943 1.00 0.00 C ATOM 15 C ASP A 2 5.116 3.482 -0.714 1.00 0.00 C ATOM 16 O ASP A 2 5.586 3.433 0.423 1.00 0.00 O ATOM 17 CB ASP A 2 2.889 4.379 -0.011 1.00 0.00 C ATOM 18 CG ASP A 2 1.411 4.071 0.118 1.00 0.00 C ATOM 19 OD1 ASP A 2 0.693 4.167 -0.899 1.00 0.00 O ATOM 20 OD2 ASP A 2 0.971 3.731 1.237 1.00 0.00 O ATOM 0 H ASP A 2 3.301 1.674 0.199 1.00 0.00 H new ATOM 0 HA ASP A 2 3.403 3.684 -1.976 1.00 0.00 H new ATOM 0 HB2 ASP A 2 3.352 4.343 0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 2 3.014 5.395 -0.385 1.00 0.00 H new ATOM 25 N THR A 3 5.870 3.602 -1.802 1.00 0.00 N ATOM 26 CA THR A 3 7.323 3.684 -1.721 1.00 0.00 C ATOM 27 C THR A 3 7.780 5.114 -1.460 1.00 0.00 C ATOM 28 O THR A 3 7.053 6.078 -1.703 1.00 0.00 O ATOM 29 CB THR A 3 7.988 3.172 -3.012 1.00 0.00 C ATOM 30 OG1 THR A 3 7.037 3.163 -4.083 1.00 0.00 O ATOM 31 CG2 THR A 3 8.550 1.772 -2.814 1.00 0.00 C ATOM 0 H THR A 3 5.498 3.645 -2.751 1.00 0.00 H new ATOM 0 HA THR A 3 7.628 3.051 -0.888 1.00 0.00 H new ATOM 0 HB THR A 3 8.809 3.844 -3.262 1.00 0.00 H new ATOM 0 HG1 THR A 3 7.468 2.838 -4.901 1.00 0.00 H new ATOM 0 HG21 THR A 3 9.015 1.432 -3.740 1.00 0.00 H new ATOM 0 HG22 THR A 3 9.295 1.788 -2.019 1.00 0.00 H new ATOM 0 HG23 THR A 3 7.743 1.091 -2.542 1.00 0.00 H new ATOM 39 N PRO A 4 9.013 5.259 -0.953 1.00 0.00 N ATOM 40 CA PRO A 4 9.595 6.570 -0.649 1.00 0.00 C ATOM 41 C PRO A 4 9.912 7.370 -1.908 1.00 0.00 C ATOM 42 O PRO A 4 9.592 6.948 -3.019 1.00 0.00 O ATOM 43 CB PRO A 4 10.883 6.221 0.102 1.00 0.00 C ATOM 44 CG PRO A 4 11.239 4.855 -0.372 1.00 0.00 C ATOM 45 CD PRO A 4 9.935 4.155 -0.637 1.00 0.00 C ATOM 0 HA PRO A 4 8.910 7.198 -0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 4 11.676 6.936 -0.118 1.00 0.00 H new ATOM 0 HB3 PRO A 4 10.729 6.238 1.181 1.00 0.00 H new ATOM 0 HG2 PRO A 4 11.847 4.902 -1.275 1.00 0.00 H new ATOM 0 HG3 PRO A 4 11.823 4.322 0.378 1.00 0.00 H new ATOM 0 HD2 PRO A 4 10.018 3.451 -1.465 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.600 3.588 0.231 1.00 0.00 H new ATOM 53 N SER A 5 10.544 8.525 -1.726 1.00 0.00 N ATOM 54 CA SER A 5 10.901 9.385 -2.848 1.00 0.00 C ATOM 55 C SER A 5 12.180 8.896 -3.522 1.00 0.00 C ATOM 56 O SER A 5 13.188 9.602 -3.552 1.00 0.00 O ATOM 57 CB SER A 5 11.081 10.829 -2.375 1.00 0.00 C ATOM 58 OG SER A 5 11.157 11.720 -3.473 1.00 0.00 O ATOM 0 H SER A 5 10.819 8.887 -0.813 1.00 0.00 H new ATOM 0 HA SER A 5 10.090 9.347 -3.575 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.248 11.111 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 5 11.988 10.908 -1.775 1.00 0.00 H new ATOM 0 HG SER A 5 11.270 12.636 -3.144 1.00 0.00 H new ATOM 64 N SER A 6 12.131 7.682 -4.060 1.00 0.00 N ATOM 65 CA SER A 6 13.285 7.095 -4.730 1.00 0.00 C ATOM 66 C SER A 6 13.096 7.100 -6.244 1.00 0.00 C ATOM 67 O SER A 6 12.203 7.768 -6.767 1.00 0.00 O ATOM 68 CB SER A 6 13.514 5.665 -4.239 1.00 0.00 C ATOM 69 OG SER A 6 14.841 5.493 -3.771 1.00 0.00 O ATOM 0 H SER A 6 11.304 7.085 -4.045 1.00 0.00 H new ATOM 0 HA SER A 6 14.159 7.699 -4.488 1.00 0.00 H new ATOM 0 HB2 SER A 6 12.810 5.435 -3.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 13.317 4.963 -5.049 1.00 0.00 H new ATOM 0 HG SER A 6 14.824 5.078 -2.884 1.00 0.00 H new ATOM 75 N ARG A 7 13.942 6.351 -6.943 1.00 0.00 N ATOM 76 CA ARG A 7 13.869 6.269 -8.397 1.00 0.00 C ATOM 77 C ARG A 7 14.952 5.343 -8.944 1.00 0.00 C ATOM 78 O ARG A 7 16.070 5.307 -8.430 1.00 0.00 O ATOM 79 CB ARG A 7 14.014 7.661 -9.015 1.00 0.00 C ATOM 80 CG ARG A 7 14.263 7.639 -10.514 1.00 0.00 C ATOM 81 CD ARG A 7 13.563 8.794 -11.212 1.00 0.00 C ATOM 82 NE ARG A 7 14.279 9.225 -12.409 1.00 0.00 N ATOM 83 CZ ARG A 7 15.463 9.828 -12.381 1.00 0.00 C ATOM 84 NH1 ARG A 7 16.060 10.068 -11.222 1.00 0.00 N ATOM 85 NH2 ARG A 7 16.052 10.190 -13.513 1.00 0.00 N ATOM 0 H ARG A 7 14.686 5.792 -6.526 1.00 0.00 H new ATOM 0 HA ARG A 7 12.895 5.859 -8.665 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.109 8.235 -8.814 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.837 8.182 -8.526 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.335 7.692 -10.707 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.911 6.695 -10.929 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.551 8.494 -11.483 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.472 9.633 -10.522 1.00 0.00 H new ATOM 0 HE ARG A 7 13.847 9.054 -13.317 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.611 9.790 -10.350 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.969 10.531 -11.203 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.596 10.006 -14.407 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.961 10.653 -13.490 1.00 0.00 H new ATOM 99 N CYS A 8 14.612 4.597 -9.989 1.00 0.00 N ATOM 100 CA CYS A 8 15.553 3.670 -10.606 1.00 0.00 C ATOM 101 C CYS A 8 16.869 4.369 -10.933 1.00 0.00 C ATOM 102 O CYS A 8 16.901 5.328 -11.702 1.00 0.00 O ATOM 103 CB CYS A 8 14.951 3.071 -11.879 1.00 0.00 C ATOM 104 SG CYS A 8 13.424 2.117 -11.602 1.00 0.00 S ATOM 0 H CYS A 8 13.691 4.616 -10.427 1.00 0.00 H new ATOM 0 HA CYS A 8 15.754 2.868 -9.895 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.741 3.877 -12.583 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.691 2.423 -12.348 1.00 0.00 H new ATOM 109 N GLY A 9 17.955 3.880 -10.342 1.00 0.00 N ATOM 110 CA GLY A 9 19.260 4.469 -10.583 1.00 0.00 C ATOM 111 C GLY A 9 19.465 5.757 -9.811 1.00 0.00 C ATOM 112 O GLY A 9 20.249 6.614 -10.219 1.00 0.00 O ATOM 0 H GLY A 9 17.955 3.087 -9.701 1.00 0.00 H new ATOM 0 HA2 GLY A 9 20.035 3.755 -10.305 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.376 4.665 -11.649 1.00 0.00 H new ATOM 116 N SER A 10 18.758 5.896 -8.695 1.00 0.00 N ATOM 117 CA SER A 10 18.862 7.092 -7.867 1.00 0.00 C ATOM 118 C SER A 10 19.408 6.750 -6.484 1.00 0.00 C ATOM 119 O SER A 10 19.942 7.610 -5.785 1.00 0.00 O ATOM 120 CB SER A 10 17.496 7.768 -7.736 1.00 0.00 C ATOM 121 OG SER A 10 17.616 9.051 -7.148 1.00 0.00 O ATOM 0 H SER A 10 18.106 5.195 -8.343 1.00 0.00 H new ATOM 0 HA SER A 10 19.555 7.780 -8.352 1.00 0.00 H new ATOM 0 HB2 SER A 10 17.035 7.857 -8.720 1.00 0.00 H new ATOM 0 HB3 SER A 10 16.836 7.147 -7.130 1.00 0.00 H new ATOM 0 HG SER A 10 16.729 9.462 -7.077 1.00 0.00 H new ATOM 127 N GLY A 11 19.271 5.486 -6.097 1.00 0.00 N ATOM 128 CA GLY A 11 19.754 5.051 -4.799 1.00 0.00 C ATOM 129 C GLY A 11 20.194 3.600 -4.801 1.00 0.00 C ATOM 130 O GLY A 11 21.331 3.289 -5.151 1.00 0.00 O ATOM 0 H GLY A 11 18.834 4.755 -6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 11 20.591 5.681 -4.496 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.967 5.188 -4.057 1.00 0.00 H new ATOM 134 N GLY A 12 19.289 2.709 -4.406 1.00 0.00 N ATOM 135 CA GLY A 12 19.609 1.294 -4.369 1.00 0.00 C ATOM 136 C GLY A 12 18.959 0.523 -5.500 1.00 0.00 C ATOM 137 O GLY A 12 19.240 -0.660 -5.696 1.00 0.00 O ATOM 0 H GLY A 12 18.341 2.942 -4.111 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.690 1.168 -4.422 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.285 0.876 -3.416 1.00 0.00 H new ATOM 141 N TRP A 13 18.087 1.192 -6.245 1.00 0.00 N ATOM 142 CA TRP A 13 17.393 0.560 -7.362 1.00 0.00 C ATOM 143 C TRP A 13 18.231 0.631 -8.634 1.00 0.00 C ATOM 144 O TRP A 13 18.799 1.674 -8.957 1.00 0.00 O ATOM 145 CB TRP A 13 16.037 1.231 -7.592 1.00 0.00 C ATOM 146 CG TRP A 13 15.303 1.537 -6.322 1.00 0.00 C ATOM 147 CD1 TRP A 13 15.302 2.720 -5.640 1.00 0.00 C ATOM 148 CD2 TRP A 13 14.464 0.644 -5.581 1.00 0.00 C ATOM 149 NE1 TRP A 13 14.513 2.617 -4.520 1.00 0.00 N ATOM 150 CE2 TRP A 13 13.987 1.354 -4.461 1.00 0.00 C ATOM 151 CE3 TRP A 13 14.068 -0.685 -5.754 1.00 0.00 C ATOM 152 CZ2 TRP A 13 13.136 0.777 -3.522 1.00 0.00 C ATOM 153 CZ3 TRP A 13 13.224 -1.255 -4.821 1.00 0.00 C ATOM 154 CH2 TRP A 13 12.765 -0.525 -3.717 1.00 0.00 C ATOM 0 H TRP A 13 17.843 2.171 -6.097 1.00 0.00 H new ATOM 0 HA TRP A 13 17.234 -0.489 -7.112 1.00 0.00 H new ATOM 0 HB2 TRP A 13 16.187 2.156 -8.148 1.00 0.00 H new ATOM 0 HB3 TRP A 13 15.419 0.582 -8.213 1.00 0.00 H new ATOM 0 HD1 TRP A 13 15.842 3.607 -5.937 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.346 3.361 -3.842 1.00 0.00 H new ATOM 0 HE3 TRP A 13 14.416 -1.256 -6.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 12.781 1.338 -2.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.912 -2.282 -4.945 1.00 0.00 H new ATOM 0 HH2 TRP A 13 12.105 -1.000 -3.006 1.00 0.00 H new ATOM 165 N GLY A 14 18.305 -0.485 -9.352 1.00 0.00 N ATOM 166 CA GLY A 14 19.076 -0.528 -10.581 1.00 0.00 C ATOM 167 C GLY A 14 18.585 0.473 -11.608 1.00 0.00 C ATOM 168 O GLY A 14 17.764 1.343 -11.316 1.00 0.00 O ATOM 0 H GLY A 14 17.845 -1.361 -9.105 1.00 0.00 H new ATOM 0 HA2 GLY A 14 20.124 -0.329 -10.356 1.00 0.00 H new ATOM 0 HA3 GLY A 14 19.026 -1.532 -11.003 1.00 0.00 H new ATOM 172 N PRO A 15 19.095 0.358 -12.843 1.00 0.00 N ATOM 173 CA PRO A 15 18.719 1.252 -13.942 1.00 0.00 C ATOM 174 C PRO A 15 17.285 1.026 -14.407 1.00 0.00 C ATOM 175 O PRO A 15 16.477 1.956 -14.436 1.00 0.00 O ATOM 176 CB PRO A 15 19.706 0.884 -15.053 1.00 0.00 C ATOM 177 CG PRO A 15 20.098 -0.523 -14.760 1.00 0.00 C ATOM 178 CD PRO A 15 20.079 -0.656 -13.262 1.00 0.00 C ATOM 0 HA PRO A 15 18.760 2.301 -13.647 1.00 0.00 H new ATOM 0 HB2 PRO A 15 19.245 0.970 -16.037 1.00 0.00 H new ATOM 0 HB3 PRO A 15 20.572 1.546 -15.048 1.00 0.00 H new ATOM 0 HG2 PRO A 15 19.405 -1.225 -15.223 1.00 0.00 H new ATOM 0 HG3 PRO A 15 21.088 -0.743 -15.159 1.00 0.00 H new ATOM 0 HD2 PRO A 15 19.782 -1.657 -12.951 1.00 0.00 H new ATOM 0 HD3 PRO A 15 21.061 -0.466 -12.829 1.00 0.00 H new ATOM 186 N CYS A 16 16.973 -0.213 -14.772 1.00 0.00 N ATOM 187 CA CYS A 16 15.636 -0.561 -15.236 1.00 0.00 C ATOM 188 C CYS A 16 15.515 -2.064 -15.469 1.00 0.00 C ATOM 189 O CYS A 16 16.307 -2.656 -16.204 1.00 0.00 O ATOM 190 CB CYS A 16 15.309 0.194 -16.526 1.00 0.00 C ATOM 191 SG CYS A 16 14.167 1.595 -16.298 1.00 0.00 S ATOM 0 H CYS A 16 17.629 -0.994 -14.755 1.00 0.00 H new ATOM 0 HA CYS A 16 14.924 -0.273 -14.463 1.00 0.00 H new ATOM 0 HB2 CYS A 16 16.237 0.563 -16.964 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.874 -0.503 -17.242 1.00 0.00 H new ATOM 196 N LEU A 17 14.520 -2.677 -14.837 1.00 0.00 N ATOM 197 CA LEU A 17 14.294 -4.112 -14.975 1.00 0.00 C ATOM 198 C LEU A 17 12.852 -4.400 -15.379 1.00 0.00 C ATOM 199 O LEU A 17 11.910 -3.761 -14.909 1.00 0.00 O ATOM 200 CB LEU A 17 14.621 -4.828 -13.664 1.00 0.00 C ATOM 201 CG LEU A 17 14.231 -6.305 -13.590 1.00 0.00 C ATOM 202 CD1 LEU A 17 15.441 -7.189 -13.850 1.00 0.00 C ATOM 203 CD2 LEU A 17 13.614 -6.626 -12.237 1.00 0.00 C ATOM 0 H LEU A 17 13.857 -2.203 -14.224 1.00 0.00 H new ATOM 0 HA LEU A 17 14.953 -4.485 -15.759 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.693 -4.747 -13.487 1.00 0.00 H new ATOM 0 HB3 LEU A 17 14.123 -4.300 -12.851 1.00 0.00 H new ATOM 0 HG LEU A 17 13.488 -6.505 -14.362 1.00 0.00 H new ATOM 0 HD11 LEU A 17 15.145 -8.237 -13.793 1.00 0.00 H new ATOM 0 HD12 LEU A 17 15.840 -6.978 -14.842 1.00 0.00 H new ATOM 0 HD13 LEU A 17 16.207 -6.987 -13.101 1.00 0.00 H new ATOM 0 HD21 LEU A 17 13.343 -7.681 -12.202 1.00 0.00 H new ATOM 0 HD22 LEU A 17 14.335 -6.410 -11.448 1.00 0.00 H new ATOM 0 HD23 LEU A 17 12.722 -6.017 -12.090 1.00 0.00 H new ATOM 215 N PRO A 18 12.672 -5.386 -16.271 1.00 0.00 N ATOM 216 CA PRO A 18 11.347 -5.783 -16.756 1.00 0.00 C ATOM 217 C PRO A 18 10.519 -6.474 -15.678 1.00 0.00 C ATOM 218 O PRO A 18 10.962 -7.449 -15.071 1.00 0.00 O ATOM 219 CB PRO A 18 11.663 -6.758 -17.893 1.00 0.00 C ATOM 220 CG PRO A 18 13.010 -7.303 -17.562 1.00 0.00 C ATOM 221 CD PRO A 18 13.749 -6.190 -16.873 1.00 0.00 C ATOM 0 HA PRO A 18 10.752 -4.924 -17.065 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.918 -7.552 -17.952 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.667 -6.252 -18.859 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.929 -8.177 -16.915 1.00 0.00 H new ATOM 0 HG3 PRO A 18 13.535 -7.621 -18.463 1.00 0.00 H new ATOM 0 HD2 PRO A 18 14.436 -6.571 -16.117 1.00 0.00 H new ATOM 0 HD3 PRO A 18 14.342 -5.605 -17.577 1.00 0.00 H new ATOM 229 N ILE A 19 9.315 -5.962 -15.445 1.00 0.00 N ATOM 230 CA ILE A 19 8.424 -6.531 -14.442 1.00 0.00 C ATOM 231 C ILE A 19 8.149 -8.004 -14.723 1.00 0.00 C ATOM 232 O ILE A 19 7.747 -8.753 -13.832 1.00 0.00 O ATOM 233 CB ILE A 19 7.085 -5.773 -14.382 1.00 0.00 C ATOM 234 CG1 ILE A 19 7.331 -4.270 -14.233 1.00 0.00 C ATOM 235 CG2 ILE A 19 6.233 -6.291 -13.234 1.00 0.00 C ATOM 236 CD1 ILE A 19 6.060 -3.453 -14.160 1.00 0.00 C ATOM 0 H ILE A 19 8.934 -5.154 -15.938 1.00 0.00 H new ATOM 0 HA ILE A 19 8.929 -6.435 -13.481 1.00 0.00 H new ATOM 0 HB ILE A 19 6.546 -5.944 -15.314 1.00 0.00 H new ATOM 0 HG12 ILE A 19 7.918 -4.094 -13.332 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.928 -3.923 -15.076 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.290 -5.745 -13.205 1.00 0.00 H new ATOM 0 HG22 ILE A 19 6.033 -7.353 -13.379 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.764 -6.147 -12.293 1.00 0.00 H new ATOM 0 HD11 ILE A 19 6.311 -2.398 -14.055 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.481 -3.599 -15.072 1.00 0.00 H new ATOM 0 HD13 ILE A 19 5.471 -3.773 -13.301 1.00 0.00 H new ATOM 248 N VAL A 20 8.369 -8.415 -15.968 1.00 0.00 N ATOM 249 CA VAL A 20 8.148 -9.800 -16.367 1.00 0.00 C ATOM 250 C VAL A 20 9.001 -10.753 -15.538 1.00 0.00 C ATOM 251 O VAL A 20 8.679 -11.934 -15.404 1.00 0.00 O ATOM 252 CB VAL A 20 8.464 -10.011 -17.859 1.00 0.00 C ATOM 253 CG1 VAL A 20 9.963 -9.934 -18.104 1.00 0.00 C ATOM 254 CG2 VAL A 20 7.905 -11.342 -18.338 1.00 0.00 C ATOM 0 H VAL A 20 8.700 -7.808 -16.718 1.00 0.00 H new ATOM 0 HA VAL A 20 7.094 -10.016 -16.193 1.00 0.00 H new ATOM 0 HB VAL A 20 7.986 -9.215 -18.430 1.00 0.00 H new ATOM 0 HG11 VAL A 20 10.167 -10.086 -19.164 1.00 0.00 H new ATOM 0 HG12 VAL A 20 10.331 -8.954 -17.800 1.00 0.00 H new ATOM 0 HG13 VAL A 20 10.467 -10.707 -17.524 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.137 -11.475 -19.395 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.353 -12.153 -17.763 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.824 -11.353 -18.200 1.00 0.00 H new ATOM 264 N ASP A 21 10.091 -10.233 -14.983 1.00 0.00 N ATOM 265 CA ASP A 21 10.991 -11.038 -14.165 1.00 0.00 C ATOM 266 C ASP A 21 10.977 -10.564 -12.715 1.00 0.00 C ATOM 267 O ASP A 21 11.637 -11.147 -11.854 1.00 0.00 O ATOM 268 CB ASP A 21 12.414 -10.974 -14.722 1.00 0.00 C ATOM 269 CG ASP A 21 13.062 -12.342 -14.813 1.00 0.00 C ATOM 270 OD1 ASP A 21 12.372 -13.300 -15.222 1.00 0.00 O ATOM 271 OD2 ASP A 21 14.258 -12.455 -14.475 1.00 0.00 O ATOM 0 H ASP A 21 10.372 -9.258 -15.085 1.00 0.00 H new ATOM 0 HA ASP A 21 10.644 -12.071 -14.194 1.00 0.00 H new ATOM 0 HB2 ASP A 21 12.393 -10.518 -15.712 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.021 -10.329 -14.087 1.00 0.00 H new ATOM 276 N LEU A 22 10.222 -9.503 -12.452 1.00 0.00 N ATOM 277 CA LEU A 22 10.123 -8.950 -11.106 1.00 0.00 C ATOM 278 C LEU A 22 9.916 -10.056 -10.076 1.00 0.00 C ATOM 279 O LEU A 22 9.465 -11.153 -10.409 1.00 0.00 O ATOM 280 CB LEU A 22 8.971 -7.945 -11.030 1.00 0.00 C ATOM 281 CG LEU A 22 9.272 -6.634 -10.303 1.00 0.00 C ATOM 282 CD1 LEU A 22 9.978 -5.659 -11.232 1.00 0.00 C ATOM 283 CD2 LEU A 22 7.990 -6.021 -9.757 1.00 0.00 C ATOM 0 H LEU A 22 9.670 -9.009 -13.153 1.00 0.00 H new ATOM 0 HA LEU A 22 11.059 -8.439 -10.880 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.653 -7.709 -12.046 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.127 -8.426 -10.535 1.00 0.00 H new ATOM 0 HG LEU A 22 9.934 -6.849 -9.464 1.00 0.00 H new ATOM 0 HD11 LEU A 22 10.184 -4.732 -10.698 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.916 -6.097 -11.574 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.341 -5.449 -12.091 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.223 -5.089 -9.243 1.00 0.00 H new ATOM 0 HD22 LEU A 22 7.304 -5.820 -10.580 1.00 0.00 H new ATOM 0 HD23 LEU A 22 7.524 -6.715 -9.057 1.00 0.00 H new ATOM 295 N LEU A 23 10.248 -9.761 -8.824 1.00 0.00 N ATOM 296 CA LEU A 23 10.097 -10.730 -7.744 1.00 0.00 C ATOM 297 C LEU A 23 9.524 -10.068 -6.495 1.00 0.00 C ATOM 298 O LEU A 23 9.049 -10.745 -5.582 1.00 0.00 O ATOM 299 CB LEU A 23 11.445 -11.376 -7.420 1.00 0.00 C ATOM 300 CG LEU A 23 11.548 -12.066 -6.060 1.00 0.00 C ATOM 301 CD1 LEU A 23 12.498 -13.252 -6.133 1.00 0.00 C ATOM 302 CD2 LEU A 23 12.006 -11.080 -4.995 1.00 0.00 C ATOM 0 H LEU A 23 10.623 -8.859 -8.532 1.00 0.00 H new ATOM 0 HA LEU A 23 9.402 -11.501 -8.075 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.670 -12.109 -8.195 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.216 -10.608 -7.475 1.00 0.00 H new ATOM 0 HG LEU A 23 10.559 -12.434 -5.786 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.558 -13.730 -5.155 1.00 0.00 H new ATOM 0 HD12 LEU A 23 12.129 -13.969 -6.866 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.488 -12.907 -6.430 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.074 -11.589 -4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.984 -10.682 -5.264 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.289 -10.263 -4.923 1.00 0.00 H new ATOM 314 N CYS A 24 9.570 -8.740 -6.461 1.00 0.00 N ATOM 315 CA CYS A 24 9.055 -7.985 -5.325 1.00 0.00 C ATOM 316 C CYS A 24 7.718 -7.332 -5.668 1.00 0.00 C ATOM 317 O CYS A 24 7.284 -7.350 -6.820 1.00 0.00 O ATOM 318 CB CYS A 24 10.062 -6.916 -4.897 1.00 0.00 C ATOM 319 SG CYS A 24 11.754 -7.201 -5.510 1.00 0.00 S ATOM 0 H CYS A 24 9.959 -8.164 -7.208 1.00 0.00 H new ATOM 0 HA CYS A 24 8.900 -8.679 -4.499 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.717 -5.945 -5.252 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.085 -6.868 -3.808 1.00 0.00 H new ATOM 324 N ILE A 25 7.072 -6.757 -4.659 1.00 0.00 N ATOM 325 CA ILE A 25 5.787 -6.097 -4.854 1.00 0.00 C ATOM 326 C ILE A 25 5.864 -4.622 -4.477 1.00 0.00 C ATOM 327 O ILE A 25 5.260 -3.771 -5.130 1.00 0.00 O ATOM 328 CB ILE A 25 4.678 -6.770 -4.024 1.00 0.00 C ATOM 329 CG1 ILE A 25 4.686 -8.283 -4.253 1.00 0.00 C ATOM 330 CG2 ILE A 25 3.320 -6.183 -4.379 1.00 0.00 C ATOM 331 CD1 ILE A 25 3.660 -9.025 -3.425 1.00 0.00 C ATOM 0 H ILE A 25 7.417 -6.735 -3.699 1.00 0.00 H new ATOM 0 HA ILE A 25 5.543 -6.187 -5.913 1.00 0.00 H new ATOM 0 HB ILE A 25 4.870 -6.580 -2.968 1.00 0.00 H new ATOM 0 HG12 ILE A 25 4.503 -8.483 -5.309 1.00 0.00 H new ATOM 0 HG13 ILE A 25 5.678 -8.672 -4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.547 -6.669 -3.784 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.320 -5.113 -4.170 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.119 -6.346 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.723 -10.092 -3.639 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.855 -8.855 -2.366 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.662 -8.663 -3.673 1.00 0.00 H new ATOM 343 N VAL A 26 6.612 -4.325 -3.419 1.00 0.00 N ATOM 344 CA VAL A 26 6.771 -2.951 -2.956 1.00 0.00 C ATOM 345 C VAL A 26 7.962 -2.279 -3.629 1.00 0.00 C ATOM 346 O VAL A 26 8.432 -1.233 -3.181 1.00 0.00 O ATOM 347 CB VAL A 26 6.957 -2.892 -1.428 1.00 0.00 C ATOM 348 CG1 VAL A 26 8.351 -3.365 -1.041 1.00 0.00 C ATOM 349 CG2 VAL A 26 6.702 -1.483 -0.915 1.00 0.00 C ATOM 0 H VAL A 26 7.117 -5.017 -2.866 1.00 0.00 H new ATOM 0 HA VAL A 26 5.858 -2.419 -3.224 1.00 0.00 H new ATOM 0 HB VAL A 26 6.231 -3.560 -0.965 1.00 0.00 H new ATOM 0 HG11 VAL A 26 8.464 -3.316 0.042 1.00 0.00 H new ATOM 0 HG12 VAL A 26 8.492 -4.393 -1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 26 9.096 -2.725 -1.513 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.838 -1.459 0.166 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.403 -0.793 -1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.682 -1.186 -1.159 1.00 0.00 H new ATOM 359 N HIS A 27 8.446 -2.887 -4.707 1.00 0.00 N ATOM 360 CA HIS A 27 9.582 -2.346 -5.444 1.00 0.00 C ATOM 361 C HIS A 27 9.297 -0.923 -5.917 1.00 0.00 C ATOM 362 O HIS A 27 8.292 -0.322 -5.537 1.00 0.00 O ATOM 363 CB HIS A 27 9.912 -3.237 -6.642 1.00 0.00 C ATOM 364 CG HIS A 27 8.976 -3.057 -7.798 1.00 0.00 C ATOM 365 ND1 HIS A 27 9.386 -3.103 -9.113 1.00 0.00 N ATOM 366 CD2 HIS A 27 7.641 -2.832 -7.829 1.00 0.00 C ATOM 367 CE1 HIS A 27 8.346 -2.912 -9.904 1.00 0.00 C ATOM 368 NE2 HIS A 27 7.274 -2.746 -9.150 1.00 0.00 N ATOM 0 H HIS A 27 8.069 -3.754 -5.090 1.00 0.00 H new ATOM 0 HA HIS A 27 10.440 -2.321 -4.772 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.929 -3.026 -6.972 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.890 -4.280 -6.326 1.00 0.00 H new ATOM 0 HD2 HIS A 27 6.987 -2.738 -6.975 1.00 0.00 H new ATOM 0 HE1 HIS A 27 8.368 -2.894 -10.984 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.328 -2.581 -9.493 1.00 0.00 H new ATOM 376 N VAL A 28 10.188 -0.390 -6.747 1.00 0.00 N ATOM 377 CA VAL A 28 10.031 0.961 -7.271 1.00 0.00 C ATOM 378 C VAL A 28 9.943 0.953 -8.793 1.00 0.00 C ATOM 379 O VAL A 28 10.612 0.164 -9.461 1.00 0.00 O ATOM 380 CB VAL A 28 11.198 1.869 -6.840 1.00 0.00 C ATOM 381 CG1 VAL A 28 11.267 3.106 -7.723 1.00 0.00 C ATOM 382 CG2 VAL A 28 11.059 2.256 -5.376 1.00 0.00 C ATOM 0 H VAL A 28 11.026 -0.873 -7.071 1.00 0.00 H new ATOM 0 HA VAL A 28 9.102 1.355 -6.858 1.00 0.00 H new ATOM 0 HB VAL A 28 12.129 1.315 -6.959 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.098 3.735 -7.403 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.418 2.805 -8.760 1.00 0.00 H new ATOM 0 HG13 VAL A 28 10.335 3.665 -7.639 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.892 2.898 -5.089 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.121 2.791 -5.229 1.00 0.00 H new ATOM 0 HG23 VAL A 28 11.064 1.357 -4.760 1.00 0.00 H new ATOM 392 N THR A 29 9.114 1.838 -9.337 1.00 0.00 N ATOM 393 CA THR A 29 8.937 1.933 -10.781 1.00 0.00 C ATOM 394 C THR A 29 8.948 3.386 -11.242 1.00 0.00 C ATOM 395 O THR A 29 8.166 3.779 -12.107 1.00 0.00 O ATOM 396 CB THR A 29 7.620 1.273 -11.231 1.00 0.00 C ATOM 397 OG1 THR A 29 6.606 1.478 -10.240 1.00 0.00 O ATOM 398 CG2 THR A 29 7.813 -0.218 -11.464 1.00 0.00 C ATOM 0 H THR A 29 8.554 2.500 -8.799 1.00 0.00 H new ATOM 0 HA THR A 29 9.774 1.404 -11.237 1.00 0.00 H new ATOM 0 HB THR A 29 7.311 1.734 -12.169 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.771 1.057 -10.534 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.869 -0.662 -11.781 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.564 -0.371 -12.239 1.00 0.00 H new ATOM 0 HG23 THR A 29 8.144 -0.691 -10.539 1.00 0.00 H new ATOM 406 N VAL A 30 9.840 4.180 -10.658 1.00 0.00 N ATOM 407 CA VAL A 30 9.954 5.590 -11.011 1.00 0.00 C ATOM 408 C VAL A 30 11.201 5.849 -11.848 1.00 0.00 C ATOM 409 O VAL A 30 12.260 5.275 -11.596 1.00 0.00 O ATOM 410 CB VAL A 30 9.998 6.481 -9.755 1.00 0.00 C ATOM 411 CG1 VAL A 30 10.017 7.952 -10.143 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.817 6.177 -8.845 1.00 0.00 C ATOM 0 H VAL A 30 10.494 3.871 -9.939 1.00 0.00 H new ATOM 0 HA VAL A 30 9.069 5.842 -11.596 1.00 0.00 H new ATOM 0 HB VAL A 30 10.915 6.263 -9.208 1.00 0.00 H new ATOM 0 HG11 VAL A 30 10.048 8.565 -9.243 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.898 8.156 -10.752 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.119 8.190 -10.713 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.864 6.815 -7.963 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.887 6.366 -9.381 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.853 5.132 -8.539 1.00 0.00 H new ATOM 422 N GLY A 31 11.069 6.718 -12.845 1.00 0.00 N ATOM 423 CA GLY A 31 12.194 7.038 -13.704 1.00 0.00 C ATOM 424 C GLY A 31 12.388 6.019 -14.809 1.00 0.00 C ATOM 425 O GLY A 31 13.211 6.212 -15.705 1.00 0.00 O ATOM 0 H GLY A 31 10.203 7.206 -13.073 1.00 0.00 H new ATOM 0 HA2 GLY A 31 12.042 8.023 -14.145 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.102 7.095 -13.103 1.00 0.00 H new ATOM 429 N CYS A 32 11.631 4.928 -14.745 1.00 0.00 N ATOM 430 CA CYS A 32 11.725 3.873 -15.746 1.00 0.00 C ATOM 431 C CYS A 32 10.619 4.011 -16.788 1.00 0.00 C ATOM 432 O CYS A 32 9.806 4.934 -16.727 1.00 0.00 O ATOM 433 CB CYS A 32 11.642 2.499 -15.078 1.00 0.00 C ATOM 434 SG CYS A 32 13.253 1.824 -14.564 1.00 0.00 S ATOM 0 H CYS A 32 10.946 4.752 -14.010 1.00 0.00 H new ATOM 0 HA CYS A 32 12.687 3.968 -16.249 1.00 0.00 H new ATOM 0 HB2 CYS A 32 10.994 2.570 -14.204 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.170 1.799 -15.768 1.00 0.00 H new ATOM 439 N SER A 33 10.594 3.088 -17.744 1.00 0.00 N ATOM 440 CA SER A 33 9.590 3.108 -18.801 1.00 0.00 C ATOM 441 C SER A 33 8.305 2.424 -18.344 1.00 0.00 C ATOM 442 O SER A 33 8.317 1.606 -17.425 1.00 0.00 O ATOM 443 CB SER A 33 10.128 2.421 -20.058 1.00 0.00 C ATOM 444 OG SER A 33 10.978 3.289 -20.789 1.00 0.00 O ATOM 0 H SER A 33 11.258 2.316 -17.808 1.00 0.00 H new ATOM 0 HA SER A 33 9.364 4.149 -19.033 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.676 1.521 -19.778 1.00 0.00 H new ATOM 0 HB3 SER A 33 9.296 2.105 -20.688 1.00 0.00 H new ATOM 0 HG SER A 33 11.310 2.826 -21.587 1.00 0.00 H new ATOM 450 N GLY A 34 7.197 2.764 -18.995 1.00 0.00 N ATOM 451 CA GLY A 34 5.919 2.174 -18.642 1.00 0.00 C ATOM 452 C GLY A 34 5.888 0.676 -18.873 1.00 0.00 C ATOM 453 O GLY A 34 5.587 0.217 -19.974 1.00 0.00 O ATOM 0 H GLY A 34 7.161 3.437 -19.760 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.704 2.381 -17.594 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.130 2.645 -19.229 1.00 0.00 H new ATOM 457 N GLY A 35 6.203 -0.088 -17.832 1.00 0.00 N ATOM 458 CA GLY A 35 6.206 -1.535 -17.947 1.00 0.00 C ATOM 459 C GLY A 35 7.466 -2.159 -17.381 1.00 0.00 C ATOM 460 O GLY A 35 7.613 -3.381 -17.375 1.00 0.00 O ATOM 0 H GLY A 35 6.456 0.269 -16.911 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.338 -1.940 -17.426 1.00 0.00 H new ATOM 0 HA3 GLY A 35 6.106 -1.813 -18.996 1.00 0.00 H new ATOM 464 N PHE A 36 8.379 -1.318 -16.906 1.00 0.00 N ATOM 465 CA PHE A 36 9.634 -1.795 -16.338 1.00 0.00 C ATOM 466 C PHE A 36 9.900 -1.143 -14.984 1.00 0.00 C ATOM 467 O PHE A 36 9.812 0.075 -14.841 1.00 0.00 O ATOM 468 CB PHE A 36 10.794 -1.504 -17.293 1.00 0.00 C ATOM 469 CG PHE A 36 10.585 -2.056 -18.674 1.00 0.00 C ATOM 470 CD1 PHE A 36 9.773 -1.397 -19.583 1.00 0.00 C ATOM 471 CD2 PHE A 36 11.202 -3.234 -19.064 1.00 0.00 C ATOM 472 CE1 PHE A 36 9.578 -1.904 -20.854 1.00 0.00 C ATOM 473 CE2 PHE A 36 11.012 -3.745 -20.334 1.00 0.00 C ATOM 474 CZ PHE A 36 10.200 -3.078 -21.231 1.00 0.00 C ATOM 0 H PHE A 36 8.273 -0.304 -16.903 1.00 0.00 H new ATOM 0 HA PHE A 36 9.553 -2.872 -16.194 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.938 -0.426 -17.359 1.00 0.00 H new ATOM 0 HB3 PHE A 36 11.710 -1.923 -16.877 1.00 0.00 H new ATOM 0 HD1 PHE A 36 9.287 -0.477 -19.295 1.00 0.00 H new ATOM 0 HD2 PHE A 36 11.839 -3.759 -18.367 1.00 0.00 H new ATOM 0 HE1 PHE A 36 8.940 -1.382 -21.552 1.00 0.00 H new ATOM 0 HE2 PHE A 36 11.498 -4.665 -20.625 1.00 0.00 H new ATOM 0 HZ PHE A 36 10.052 -3.474 -22.225 1.00 0.00 H new ATOM 484 N GLY A 37 10.227 -1.966 -13.992 1.00 0.00 N ATOM 485 CA GLY A 37 10.500 -1.453 -12.662 1.00 0.00 C ATOM 486 C GLY A 37 11.890 -1.815 -12.175 1.00 0.00 C ATOM 487 O GLY A 37 12.719 -2.301 -12.945 1.00 0.00 O ATOM 0 H GLY A 37 10.308 -2.978 -14.086 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.390 -0.369 -12.665 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.760 -1.847 -11.965 1.00 0.00 H new ATOM 491 N CYS A 38 12.146 -1.576 -10.894 1.00 0.00 N ATOM 492 CA CYS A 38 13.445 -1.878 -10.304 1.00 0.00 C ATOM 493 C CYS A 38 13.293 -2.332 -8.856 1.00 0.00 C ATOM 494 O CYS A 38 12.437 -1.833 -8.124 1.00 0.00 O ATOM 495 CB CYS A 38 14.357 -0.651 -10.373 1.00 0.00 C ATOM 496 SG CYS A 38 13.496 0.931 -10.102 1.00 0.00 S ATOM 0 H CYS A 38 11.471 -1.174 -10.244 1.00 0.00 H new ATOM 0 HA CYS A 38 13.895 -2.690 -10.875 1.00 0.00 H new ATOM 0 HB2 CYS A 38 15.146 -0.755 -9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 38 14.842 -0.626 -11.349 1.00 0.00 H new ATOM 501 N CYS A 39 14.129 -3.280 -8.448 1.00 0.00 N ATOM 502 CA CYS A 39 14.089 -3.803 -7.087 1.00 0.00 C ATOM 503 C CYS A 39 15.387 -3.491 -6.346 1.00 0.00 C ATOM 504 O CYS A 39 16.406 -3.179 -6.962 1.00 0.00 O ATOM 505 CB CYS A 39 13.850 -5.314 -7.106 1.00 0.00 C ATOM 506 SG CYS A 39 12.117 -5.796 -6.821 1.00 0.00 S ATOM 0 H CYS A 39 14.843 -3.703 -9.041 1.00 0.00 H new ATOM 0 HA CYS A 39 13.266 -3.318 -6.562 1.00 0.00 H new ATOM 0 HB2 CYS A 39 14.172 -5.710 -8.069 1.00 0.00 H new ATOM 0 HB3 CYS A 39 14.475 -5.780 -6.344 1.00 0.00 H new ATOM 511 N ARG A 40 15.340 -3.578 -5.021 1.00 0.00 N ATOM 512 CA ARG A 40 16.510 -3.305 -4.196 1.00 0.00 C ATOM 513 C ARG A 40 17.683 -4.191 -4.606 1.00 0.00 C ATOM 514 O ARG A 40 17.696 -5.390 -4.324 1.00 0.00 O ATOM 515 CB ARG A 40 16.182 -3.526 -2.718 1.00 0.00 C ATOM 516 CG ARG A 40 15.029 -2.672 -2.216 1.00 0.00 C ATOM 517 CD ARG A 40 15.473 -1.244 -1.940 1.00 0.00 C ATOM 518 NE ARG A 40 16.211 -1.134 -0.685 1.00 0.00 N ATOM 519 CZ ARG A 40 17.231 -0.302 -0.503 1.00 0.00 C ATOM 520 NH1 ARG A 40 17.631 0.488 -1.490 1.00 0.00 N ATOM 521 NH2 ARG A 40 17.853 -0.260 0.668 1.00 0.00 N ATOM 0 H ARG A 40 14.504 -3.835 -4.496 1.00 0.00 H new ATOM 0 HA ARG A 40 16.794 -2.263 -4.346 1.00 0.00 H new ATOM 0 HB2 ARG A 40 15.940 -4.577 -2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 40 17.069 -3.311 -2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.228 -2.669 -2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.620 -3.110 -1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.099 -0.894 -2.761 1.00 0.00 H new ATOM 0 HD3 ARG A 40 14.599 -0.593 -1.905 1.00 0.00 H new ATOM 0 HE ARG A 40 15.928 -1.728 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 40 17.155 0.458 -2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 40 18.414 1.126 -1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.548 -0.867 1.429 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.636 0.379 0.807 1.00 0.00 H new ATOM 535 N ILE A 41 18.665 -3.593 -5.272 1.00 0.00 N ATOM 536 CA ILE A 41 19.842 -4.328 -5.719 1.00 0.00 C ATOM 537 C ILE A 41 20.941 -4.303 -4.662 1.00 0.00 C ATOM 538 O ILE A 41 21.468 -5.345 -4.275 1.00 0.00 O ATOM 539 CB ILE A 41 20.399 -3.752 -7.035 1.00 0.00 C ATOM 540 CG1 ILE A 41 19.272 -3.571 -8.055 1.00 0.00 C ATOM 541 CG2 ILE A 41 21.485 -4.659 -7.592 1.00 0.00 C ATOM 542 CD1 ILE A 41 18.519 -4.848 -8.356 1.00 0.00 C ATOM 0 H ILE A 41 18.669 -2.602 -5.514 1.00 0.00 H new ATOM 0 HA ILE A 41 19.526 -5.358 -5.887 1.00 0.00 H new ATOM 0 HB ILE A 41 20.838 -2.776 -6.830 1.00 0.00 H new ATOM 0 HG12 ILE A 41 18.571 -2.825 -7.681 1.00 0.00 H new ATOM 0 HG13 ILE A 41 19.691 -3.179 -8.982 1.00 0.00 H new ATOM 0 HG21 ILE A 41 21.869 -4.239 -8.522 1.00 0.00 H new ATOM 0 HG22 ILE A 41 22.296 -4.741 -6.869 1.00 0.00 H new ATOM 0 HG23 ILE A 41 21.069 -5.648 -7.785 1.00 0.00 H new ATOM 0 HD11 ILE A 41 17.736 -4.645 -9.086 1.00 0.00 H new ATOM 0 HD12 ILE A 41 19.208 -5.590 -8.760 1.00 0.00 H new ATOM 0 HD13 ILE A 41 18.070 -5.231 -7.439 1.00 0.00 H new ATOM 554 N GLY A 42 21.279 -3.104 -4.196 1.00 0.00 N ATOM 555 CA GLY A 42 22.312 -2.966 -3.186 1.00 0.00 C ATOM 556 C GLY A 42 22.564 -1.520 -2.809 1.00 0.00 C ATOM 557 O GLY A 42 22.928 -1.222 -1.671 1.00 0.00 O ATOM 0 H GLY A 42 20.856 -2.227 -4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.023 -3.525 -2.296 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.237 -3.409 -3.554 1.00 0.00 H new TER 561 GLY A 42