USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 142:sc= 0.0328 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0667 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0736) USER MOD Single : A 14 GLN :FLIP amide:sc= -1.17! C(o=-2.4!,f=-1.2!) USER MOD Single : A 20 SER OG : rot 180:sc= -0.0934 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 42:sc= 0.00354 USER MOD Single : A 25 HIS : no HD1:sc= 0.795 K(o=0.79,f=-5.6!) USER MOD Single : A 26 ASN : amide:sc= 0.0157 X(o=0.016,f=0) USER MOD Single : A 27 SER OG : rot -30:sc= 0.404 USER MOD Single : A 28 LYS NZ :NH3+ -147:sc= 1.33 (180deg=1.15) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.132 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -116:sc= 0.846 (180deg=0.655) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.034 -15.877 3.936 1.00 13.26 N ATOM 2 CA GLY A 1 12.851 -14.759 2.977 1.00 12.34 C ATOM 3 C GLY A 1 12.570 -13.448 3.682 1.00 11.62 C ATOM 4 O GLY A 1 11.997 -13.436 4.771 1.00 11.73 O ATOM 0 H1 GLY A 1 12.601 -16.740 3.550 1.00 13.26 H new ATOM 0 H2 GLY A 1 14.050 -16.039 4.091 1.00 13.26 H new ATOM 0 H3 GLY A 1 12.580 -15.637 4.840 1.00 13.26 H new ATOM 0 HA2 GLY A 1 13.747 -14.657 2.364 1.00 12.34 H new ATOM 0 HA3 GLY A 1 12.028 -14.991 2.302 1.00 12.34 H new ATOM 10 N SER A 2 12.968 -12.344 3.064 1.00 11.08 N ATOM 11 CA SER A 2 12.794 -11.028 3.660 1.00 10.58 C ATOM 12 C SER A 2 11.429 -10.450 3.295 1.00 9.52 C ATOM 13 O SER A 2 11.100 -10.307 2.118 1.00 9.38 O ATOM 14 CB SER A 2 13.904 -10.090 3.186 1.00 10.91 C ATOM 15 OG SER A 2 15.183 -10.663 3.406 1.00 11.66 O ATOM 0 H SER A 2 13.415 -12.335 2.147 1.00 11.08 H new ATOM 0 HA SER A 2 12.849 -11.127 4.744 1.00 10.58 H new ATOM 0 HB2 SER A 2 13.775 -9.876 2.125 1.00 10.91 H new ATOM 0 HB3 SER A 2 13.832 -9.139 3.714 1.00 10.91 H new ATOM 0 HG SER A 2 15.876 -10.045 3.093 1.00 11.66 H new ATOM 21 N SER A 3 10.632 -10.145 4.309 1.00 8.99 N ATOM 22 CA SER A 3 9.327 -9.530 4.104 1.00 8.10 C ATOM 23 C SER A 3 8.987 -8.587 5.257 1.00 7.32 C ATOM 24 O SER A 3 8.938 -7.371 5.067 1.00 7.43 O ATOM 25 CB SER A 3 8.252 -10.611 3.955 1.00 8.17 C ATOM 26 OG SER A 3 8.358 -11.586 4.984 1.00 8.81 O ATOM 0 H SER A 3 10.867 -10.314 5.287 1.00 8.99 H new ATOM 0 HA SER A 3 9.360 -8.943 3.186 1.00 8.10 H new ATOM 0 HB2 SER A 3 7.264 -10.152 3.986 1.00 8.17 H new ATOM 0 HB3 SER A 3 8.349 -11.093 2.982 1.00 8.17 H new ATOM 0 HG SER A 3 7.659 -12.263 4.866 1.00 8.81 H new ATOM 32 N SER A 4 8.774 -9.158 6.447 1.00 6.80 N ATOM 33 CA SER A 4 8.421 -8.395 7.651 1.00 6.24 C ATOM 34 C SER A 4 6.999 -7.832 7.552 1.00 5.32 C ATOM 35 O SER A 4 6.100 -8.256 8.279 1.00 5.30 O ATOM 36 CB SER A 4 9.435 -7.266 7.904 1.00 6.97 C ATOM 37 OG SER A 4 10.759 -7.775 7.972 1.00 7.63 O ATOM 0 H SER A 4 8.841 -10.164 6.604 1.00 6.80 H new ATOM 0 HA SER A 4 8.454 -9.080 8.499 1.00 6.24 H new ATOM 0 HB2 SER A 4 9.367 -6.526 7.107 1.00 6.97 H new ATOM 0 HB3 SER A 4 9.190 -6.755 8.835 1.00 6.97 H new ATOM 0 HG SER A 4 11.385 -7.038 8.132 1.00 7.63 H new ATOM 43 N GLY A 5 6.803 -6.901 6.633 1.00 4.78 N ATOM 44 CA GLY A 5 5.511 -6.276 6.461 1.00 4.00 C ATOM 45 C GLY A 5 5.277 -5.870 5.028 1.00 3.06 C ATOM 46 O GLY A 5 5.275 -6.709 4.123 1.00 3.17 O ATOM 0 H GLY A 5 7.525 -6.564 5.996 1.00 4.78 H new ATOM 0 HA2 GLY A 5 4.728 -6.965 6.777 1.00 4.00 H new ATOM 0 HA3 GLY A 5 5.442 -5.399 7.104 1.00 4.00 H new ATOM 50 N LEU A 6 5.067 -4.590 4.824 1.00 2.34 N ATOM 51 CA LEU A 6 4.922 -4.047 3.485 1.00 1.42 C ATOM 52 C LEU A 6 6.200 -3.313 3.093 1.00 1.24 C ATOM 53 O LEU A 6 6.992 -2.944 3.961 1.00 1.77 O ATOM 54 CB LEU A 6 3.712 -3.105 3.395 1.00 0.81 C ATOM 55 CG LEU A 6 2.329 -3.770 3.480 1.00 0.51 C ATOM 56 CD1 LEU A 6 2.219 -4.915 2.483 1.00 0.68 C ATOM 57 CD2 LEU A 6 2.021 -4.254 4.891 1.00 0.69 C ATOM 0 H LEU A 6 4.992 -3.899 5.570 1.00 2.34 H new ATOM 0 HA LEU A 6 4.750 -4.871 2.792 1.00 1.42 H new ATOM 0 HB2 LEU A 6 3.789 -2.370 4.196 1.00 0.81 H new ATOM 0 HB3 LEU A 6 3.772 -2.558 2.454 1.00 0.81 H new ATOM 0 HG LEU A 6 1.587 -3.014 3.224 1.00 0.51 H new ATOM 0 HD11 LEU A 6 1.232 -5.371 2.560 1.00 0.68 H new ATOM 0 HD12 LEU A 6 2.364 -4.533 1.473 1.00 0.68 H new ATOM 0 HD13 LEU A 6 2.982 -5.662 2.701 1.00 0.68 H new ATOM 0 HD21 LEU A 6 1.035 -4.718 4.909 1.00 0.69 H new ATOM 0 HD22 LEU A 6 2.771 -4.983 5.197 1.00 0.69 H new ATOM 0 HD23 LEU A 6 2.037 -3.408 5.578 1.00 0.69 H new ATOM 69 N PRO A 7 6.432 -3.118 1.780 1.00 0.83 N ATOM 70 CA PRO A 7 7.626 -2.421 1.264 1.00 0.65 C ATOM 71 C PRO A 7 7.879 -1.067 1.933 1.00 0.67 C ATOM 72 O PRO A 7 6.951 -0.429 2.433 1.00 0.62 O ATOM 73 CB PRO A 7 7.316 -2.214 -0.228 1.00 0.52 C ATOM 74 CG PRO A 7 5.870 -2.549 -0.378 1.00 0.83 C ATOM 75 CD PRO A 7 5.566 -3.558 0.684 1.00 1.04 C ATOM 0 HA PRO A 7 8.527 -3.003 1.460 1.00 0.65 H new ATOM 0 HB2 PRO A 7 7.516 -1.187 -0.533 1.00 0.52 H new ATOM 0 HB3 PRO A 7 7.936 -2.858 -0.852 1.00 0.52 H new ATOM 0 HG2 PRO A 7 5.250 -1.660 -0.260 1.00 0.83 H new ATOM 0 HG3 PRO A 7 5.664 -2.952 -1.369 1.00 0.83 H new ATOM 0 HD2 PRO A 7 4.513 -3.548 0.967 1.00 1.04 H new ATOM 0 HD3 PRO A 7 5.800 -4.573 0.362 1.00 1.04 H new ATOM 83 N PRO A 8 9.148 -0.620 1.930 1.00 0.96 N ATOM 84 CA PRO A 8 9.565 0.649 2.546 1.00 1.13 C ATOM 85 C PRO A 8 8.648 1.821 2.200 1.00 1.06 C ATOM 86 O PRO A 8 8.577 2.254 1.047 1.00 1.14 O ATOM 87 CB PRO A 8 10.959 0.870 1.958 1.00 1.39 C ATOM 88 CG PRO A 8 11.481 -0.498 1.714 1.00 1.49 C ATOM 89 CD PRO A 8 10.293 -1.333 1.330 1.00 1.24 C ATOM 0 HA PRO A 8 9.535 0.597 3.634 1.00 1.13 H new ATOM 0 HB2 PRO A 8 10.913 1.448 1.035 1.00 1.39 H new ATOM 0 HB3 PRO A 8 11.598 1.421 2.648 1.00 1.39 H new ATOM 0 HG2 PRO A 8 12.228 -0.495 0.920 1.00 1.49 H new ATOM 0 HG3 PRO A 8 11.965 -0.896 2.606 1.00 1.49 H new ATOM 0 HD2 PRO A 8 10.192 -1.410 0.247 1.00 1.24 H new ATOM 0 HD3 PRO A 8 10.377 -2.349 1.716 1.00 1.24 H new ATOM 97 N GLY A 9 7.935 2.314 3.203 1.00 1.07 N ATOM 98 CA GLY A 9 7.100 3.477 3.017 1.00 1.24 C ATOM 99 C GLY A 9 5.704 3.138 2.538 1.00 1.02 C ATOM 100 O GLY A 9 4.954 4.023 2.137 1.00 1.28 O ATOM 0 H GLY A 9 7.922 1.925 4.146 1.00 1.07 H new ATOM 0 HA2 GLY A 9 7.032 4.022 3.959 1.00 1.24 H new ATOM 0 HA3 GLY A 9 7.573 4.144 2.296 1.00 1.24 H new ATOM 104 N TRP A 10 5.340 1.868 2.582 1.00 0.68 N ATOM 105 CA TRP A 10 4.017 1.450 2.146 1.00 0.51 C ATOM 106 C TRP A 10 3.357 0.598 3.210 1.00 0.49 C ATOM 107 O TRP A 10 4.039 -0.012 4.029 1.00 0.68 O ATOM 108 CB TRP A 10 4.107 0.675 0.833 1.00 0.39 C ATOM 109 CG TRP A 10 4.615 1.513 -0.297 1.00 0.96 C ATOM 110 CD1 TRP A 10 5.915 1.762 -0.601 1.00 1.71 C ATOM 111 CD2 TRP A 10 3.830 2.225 -1.258 1.00 1.00 C ATOM 112 NE1 TRP A 10 5.993 2.589 -1.691 1.00 2.22 N ATOM 113 CE2 TRP A 10 4.725 2.887 -2.115 1.00 1.77 C ATOM 114 CE3 TRP A 10 2.459 2.366 -1.474 1.00 0.67 C ATOM 115 CZ2 TRP A 10 4.293 3.678 -3.173 1.00 2.02 C ATOM 116 CZ3 TRP A 10 2.031 3.149 -2.526 1.00 0.89 C ATOM 117 CH2 TRP A 10 2.946 3.798 -3.365 1.00 1.50 C ATOM 0 H TRP A 10 5.938 1.111 2.913 1.00 0.68 H new ATOM 0 HA TRP A 10 3.410 2.341 1.984 1.00 0.51 H new ATOM 0 HB2 TRP A 10 4.764 -0.184 0.967 1.00 0.39 H new ATOM 0 HB3 TRP A 10 3.122 0.286 0.577 1.00 0.39 H new ATOM 0 HD1 TRP A 10 6.763 1.366 -0.062 1.00 1.71 H new ATOM 0 HE1 TRP A 10 6.855 2.928 -2.117 1.00 2.22 H new ATOM 0 HE3 TRP A 10 1.747 1.872 -0.830 1.00 0.67 H new ATOM 0 HZ2 TRP A 10 4.997 4.180 -3.820 1.00 2.02 H new ATOM 0 HZ3 TRP A 10 0.972 3.264 -2.706 1.00 0.89 H new ATOM 0 HH2 TRP A 10 2.579 4.405 -4.179 1.00 1.50 H new ATOM 128 N GLU A 11 2.035 0.572 3.208 1.00 0.47 N ATOM 129 CA GLU A 11 1.298 -0.226 4.174 1.00 0.55 C ATOM 130 C GLU A 11 -0.079 -0.587 3.615 1.00 0.39 C ATOM 131 O GLU A 11 -0.853 0.289 3.234 1.00 0.49 O ATOM 132 CB GLU A 11 1.175 0.546 5.486 1.00 0.80 C ATOM 133 CG GLU A 11 1.124 -0.336 6.718 1.00 1.03 C ATOM 134 CD GLU A 11 1.224 0.478 7.990 1.00 1.15 C ATOM 135 OE1 GLU A 11 2.155 1.295 8.114 1.00 1.30 O ATOM 136 OE2 GLU A 11 0.374 0.288 8.885 1.00 1.59 O ATOM 0 H GLU A 11 1.452 1.091 2.552 1.00 0.47 H new ATOM 0 HA GLU A 11 1.836 -1.154 4.368 1.00 0.55 H new ATOM 0 HB2 GLU A 11 2.020 1.228 5.575 1.00 0.80 H new ATOM 0 HB3 GLU A 11 0.274 1.158 5.452 1.00 0.80 H new ATOM 0 HG2 GLU A 11 0.194 -0.904 6.721 1.00 1.03 H new ATOM 0 HG3 GLU A 11 1.939 -1.059 6.683 1.00 1.03 H new ATOM 143 N GLU A 12 -0.374 -1.878 3.565 1.00 0.37 N ATOM 144 CA GLU A 12 -1.587 -2.363 2.916 1.00 0.36 C ATOM 145 C GLU A 12 -2.761 -2.405 3.891 1.00 0.37 C ATOM 146 O GLU A 12 -2.704 -3.077 4.923 1.00 0.44 O ATOM 147 CB GLU A 12 -1.341 -3.753 2.322 1.00 0.43 C ATOM 148 CG GLU A 12 -2.489 -4.272 1.471 1.00 0.65 C ATOM 149 CD GLU A 12 -2.218 -5.655 0.924 1.00 0.64 C ATOM 150 OE1 GLU A 12 -1.652 -5.757 -0.187 1.00 1.04 O ATOM 151 OE2 GLU A 12 -2.578 -6.646 1.590 1.00 0.94 O ATOM 0 H GLU A 12 0.210 -2.611 3.967 1.00 0.37 H new ATOM 0 HA GLU A 12 -1.844 -1.669 2.115 1.00 0.36 H new ATOM 0 HB2 GLU A 12 -0.436 -3.723 1.715 1.00 0.43 H new ATOM 0 HB3 GLU A 12 -1.157 -4.457 3.134 1.00 0.43 H new ATOM 0 HG2 GLU A 12 -3.401 -4.292 2.068 1.00 0.65 H new ATOM 0 HG3 GLU A 12 -2.665 -3.584 0.644 1.00 0.65 H new ATOM 158 N LYS A 13 -3.810 -1.660 3.565 1.00 0.35 N ATOM 159 CA LYS A 13 -5.045 -1.671 4.339 1.00 0.39 C ATOM 160 C LYS A 13 -6.208 -1.964 3.415 1.00 0.37 C ATOM 161 O LYS A 13 -6.287 -1.418 2.322 1.00 0.46 O ATOM 162 CB LYS A 13 -5.286 -0.342 5.066 1.00 0.46 C ATOM 163 CG LYS A 13 -4.515 -0.195 6.372 1.00 0.62 C ATOM 164 CD LYS A 13 -3.040 0.069 6.135 1.00 0.79 C ATOM 165 CE LYS A 13 -2.248 0.011 7.429 1.00 1.00 C ATOM 166 NZ LYS A 13 -2.748 0.980 8.442 1.00 1.62 N ATOM 0 H LYS A 13 -3.829 -1.034 2.760 1.00 0.35 H new ATOM 0 HA LYS A 13 -4.956 -2.447 5.100 1.00 0.39 H new ATOM 0 HB2 LYS A 13 -5.012 0.477 4.401 1.00 0.46 H new ATOM 0 HB3 LYS A 13 -6.351 -0.242 5.273 1.00 0.46 H new ATOM 0 HG2 LYS A 13 -4.941 0.622 6.954 1.00 0.62 H new ATOM 0 HG3 LYS A 13 -4.630 -1.102 6.965 1.00 0.62 H new ATOM 0 HD2 LYS A 13 -2.646 -0.666 5.433 1.00 0.79 H new ATOM 0 HD3 LYS A 13 -2.914 1.049 5.674 1.00 0.79 H new ATOM 0 HE2 LYS A 13 -2.299 -0.998 7.839 1.00 1.00 H new ATOM 0 HE3 LYS A 13 -1.198 0.217 7.219 1.00 1.00 H new ATOM 0 HZ1 LYS A 13 -2.097 1.001 9.253 1.00 1.62 H new ATOM 0 HZ2 LYS A 13 -2.803 1.928 8.018 1.00 1.62 H new ATOM 0 HZ3 LYS A 13 -3.693 0.689 8.764 1.00 1.62 H new ATOM 180 N GLN A 14 -7.103 -2.824 3.853 1.00 0.35 N ATOM 181 CA GLN A 14 -8.222 -3.237 3.026 1.00 0.38 C ATOM 182 C GLN A 14 -9.478 -2.477 3.412 1.00 0.45 C ATOM 183 O GLN A 14 -9.609 -2.016 4.552 1.00 0.61 O ATOM 184 CB GLN A 14 -8.465 -4.750 3.145 1.00 0.43 C ATOM 185 CG GLN A 14 -9.062 -5.206 4.477 1.00 0.96 C ATOM 186 CD GLN A 14 -8.132 -4.993 5.657 1.00 1.01 C ATOM 187 OE1 GLN A 14 -8.231 -3.832 6.287 1.00 1.55 O flip ATOM 188 NE2 GLN A 14 -7.334 -5.863 6.002 1.00 0.96 N flip ATOM 0 H GLN A 14 -7.079 -3.253 4.778 1.00 0.35 H new ATOM 0 HA GLN A 14 -7.975 -3.008 1.989 1.00 0.38 H new ATOM 0 HB2 GLN A 14 -9.132 -5.060 2.340 1.00 0.43 H new ATOM 0 HB3 GLN A 14 -7.518 -5.268 2.992 1.00 0.43 H new ATOM 0 HG2 GLN A 14 -9.992 -4.666 4.654 1.00 0.96 H new ATOM 0 HG3 GLN A 14 -9.316 -6.264 4.410 1.00 0.96 H new ATOM 0 HE21 GLN A 14 -7.288 -6.744 5.491 1.00 0.96 H new ATOM 0 HE22 GLN A 14 -6.718 -5.703 6.799 1.00 0.96 H new ATOM 197 N ASP A 15 -10.384 -2.336 2.454 1.00 0.63 N ATOM 198 CA ASP A 15 -11.703 -1.781 2.716 1.00 0.69 C ATOM 199 C ASP A 15 -12.475 -2.738 3.610 1.00 1.52 C ATOM 200 O ASP A 15 -12.064 -3.883 3.803 1.00 2.16 O ATOM 201 CB ASP A 15 -12.505 -1.580 1.416 1.00 0.85 C ATOM 202 CG ASP A 15 -11.905 -0.571 0.457 1.00 1.82 C ATOM 203 OD1 ASP A 15 -12.055 0.645 0.695 1.00 2.34 O ATOM 204 OD2 ASP A 15 -11.322 -0.999 -0.562 1.00 2.58 O ATOM 0 H ASP A 15 -10.227 -2.601 1.482 1.00 0.63 H new ATOM 0 HA ASP A 15 -11.569 -0.812 3.196 1.00 0.69 H new ATOM 0 HB2 ASP A 15 -12.593 -2.539 0.906 1.00 0.85 H new ATOM 0 HB3 ASP A 15 -13.515 -1.262 1.673 1.00 0.85 H new ATOM 209 N ASP A 16 -13.611 -2.290 4.122 1.00 1.82 N ATOM 210 CA ASP A 16 -14.484 -3.157 4.910 1.00 2.49 C ATOM 211 C ASP A 16 -15.007 -4.283 4.029 1.00 2.10 C ATOM 212 O ASP A 16 -15.359 -5.360 4.508 1.00 2.64 O ATOM 213 CB ASP A 16 -15.659 -2.358 5.494 1.00 3.13 C ATOM 214 CG ASP A 16 -16.592 -3.202 6.348 1.00 3.66 C ATOM 215 OD1 ASP A 16 -16.337 -3.347 7.563 1.00 4.07 O ATOM 216 OD2 ASP A 16 -17.581 -3.737 5.806 1.00 4.05 O ATOM 0 H ASP A 16 -13.952 -1.335 4.009 1.00 1.82 H new ATOM 0 HA ASP A 16 -13.911 -3.576 5.737 1.00 2.49 H new ATOM 0 HB2 ASP A 16 -15.268 -1.538 6.096 1.00 3.13 H new ATOM 0 HB3 ASP A 16 -16.228 -1.912 4.678 1.00 3.13 H new ATOM 221 N ARG A 17 -15.000 -4.033 2.726 1.00 1.36 N ATOM 222 CA ARG A 17 -15.543 -4.969 1.759 1.00 1.21 C ATOM 223 C ARG A 17 -14.490 -5.982 1.298 1.00 1.22 C ATOM 224 O ARG A 17 -14.746 -6.782 0.400 1.00 1.90 O ATOM 225 CB ARG A 17 -16.120 -4.197 0.568 1.00 1.13 C ATOM 226 CG ARG A 17 -15.076 -3.459 -0.250 1.00 1.48 C ATOM 227 CD ARG A 17 -15.708 -2.504 -1.253 1.00 2.03 C ATOM 228 NE ARG A 17 -16.741 -3.150 -2.073 1.00 2.32 N ATOM 229 CZ ARG A 17 -17.136 -2.688 -3.262 1.00 2.86 C ATOM 230 NH1 ARG A 17 -16.552 -1.615 -3.784 1.00 3.27 N ATOM 231 NH2 ARG A 17 -18.115 -3.296 -3.930 1.00 3.41 N ATOM 0 H ARG A 17 -14.620 -3.181 2.315 1.00 1.36 H new ATOM 0 HA ARG A 17 -16.340 -5.537 2.239 1.00 1.21 H new ATOM 0 HB2 ARG A 17 -16.651 -4.893 -0.081 1.00 1.13 H new ATOM 0 HB3 ARG A 17 -16.855 -3.480 0.934 1.00 1.13 H new ATOM 0 HG2 ARG A 17 -14.420 -2.901 0.418 1.00 1.48 H new ATOM 0 HG3 ARG A 17 -14.453 -4.181 -0.779 1.00 1.48 H new ATOM 0 HD2 ARG A 17 -16.147 -1.661 -0.720 1.00 2.03 H new ATOM 0 HD3 ARG A 17 -14.932 -2.100 -1.904 1.00 2.03 H new ATOM 0 HE ARG A 17 -17.181 -3.998 -1.715 1.00 2.32 H new ATOM 0 HH11 ARG A 17 -15.802 -1.145 -3.277 1.00 3.27 H new ATOM 0 HH12 ARG A 17 -16.853 -1.261 -4.692 1.00 3.27 H new ATOM 0 HH21 ARG A 17 -18.568 -4.120 -3.534 1.00 3.41 H new ATOM 0 HH22 ARG A 17 -18.412 -2.938 -4.838 1.00 3.41 H new ATOM 245 N GLY A 18 -13.303 -5.944 1.897 1.00 0.78 N ATOM 246 CA GLY A 18 -12.317 -6.978 1.631 1.00 0.86 C ATOM 247 C GLY A 18 -11.142 -6.514 0.785 1.00 0.69 C ATOM 248 O GLY A 18 -9.995 -6.819 1.107 1.00 0.97 O ATOM 0 H GLY A 18 -13.008 -5.223 2.556 1.00 0.78 H new ATOM 0 HA2 GLY A 18 -11.939 -7.358 2.580 1.00 0.86 H new ATOM 0 HA3 GLY A 18 -12.807 -7.811 1.127 1.00 0.86 H new ATOM 252 N ARG A 19 -11.421 -5.798 -0.303 1.00 0.47 N ATOM 253 CA ARG A 19 -10.365 -5.356 -1.218 1.00 0.51 C ATOM 254 C ARG A 19 -9.303 -4.542 -0.495 1.00 0.37 C ATOM 255 O ARG A 19 -9.613 -3.627 0.253 1.00 0.38 O ATOM 256 CB ARG A 19 -10.939 -4.541 -2.374 1.00 0.77 C ATOM 257 CG ARG A 19 -11.542 -5.380 -3.485 1.00 1.08 C ATOM 258 CD ARG A 19 -10.478 -6.204 -4.185 1.00 1.48 C ATOM 259 NE ARG A 19 -10.161 -7.445 -3.464 1.00 2.10 N ATOM 260 CZ ARG A 19 -9.049 -8.158 -3.651 1.00 3.01 C ATOM 261 NH1 ARG A 19 -8.089 -7.715 -4.454 1.00 3.51 N ATOM 262 NH2 ARG A 19 -8.884 -9.308 -3.010 1.00 3.82 N ATOM 0 H ARG A 19 -12.362 -5.512 -0.573 1.00 0.47 H new ATOM 0 HA ARG A 19 -9.898 -6.256 -1.619 1.00 0.51 H new ATOM 0 HB2 ARG A 19 -11.704 -3.868 -1.986 1.00 0.77 H new ATOM 0 HB3 ARG A 19 -10.149 -3.918 -2.792 1.00 0.77 H new ATOM 0 HG2 ARG A 19 -12.305 -6.040 -3.073 1.00 1.08 H new ATOM 0 HG3 ARG A 19 -12.038 -4.731 -4.207 1.00 1.08 H new ATOM 0 HD2 ARG A 19 -10.817 -6.449 -5.192 1.00 1.48 H new ATOM 0 HD3 ARG A 19 -9.572 -5.607 -4.290 1.00 1.48 H new ATOM 0 HE ARG A 19 -10.835 -7.783 -2.776 1.00 2.10 H new ATOM 0 HH11 ARG A 19 -8.198 -6.822 -4.935 1.00 3.51 H new ATOM 0 HH12 ARG A 19 -7.243 -8.268 -4.590 1.00 3.51 H new ATOM 0 HH21 ARG A 19 -9.607 -9.646 -2.375 1.00 3.82 H new ATOM 0 HH22 ARG A 19 -8.034 -9.854 -3.152 1.00 3.82 H new ATOM 276 N SER A 20 -8.051 -4.891 -0.727 1.00 0.43 N ATOM 277 CA SER A 20 -6.944 -4.247 -0.048 1.00 0.44 C ATOM 278 C SER A 20 -6.302 -3.175 -0.924 1.00 0.45 C ATOM 279 O SER A 20 -5.930 -3.433 -2.069 1.00 0.55 O ATOM 280 CB SER A 20 -5.907 -5.301 0.342 1.00 0.57 C ATOM 281 OG SER A 20 -6.518 -6.385 1.029 1.00 1.46 O ATOM 0 H SER A 20 -7.775 -5.621 -1.384 1.00 0.43 H new ATOM 0 HA SER A 20 -7.325 -3.757 0.848 1.00 0.44 H new ATOM 0 HB2 SER A 20 -5.403 -5.669 -0.552 1.00 0.57 H new ATOM 0 HB3 SER A 20 -5.143 -4.849 0.975 1.00 0.57 H new ATOM 0 HG SER A 20 -5.836 -7.047 1.267 1.00 1.46 H new ATOM 287 N TYR A 21 -6.196 -1.971 -0.380 1.00 0.44 N ATOM 288 CA TYR A 21 -5.506 -0.877 -1.043 1.00 0.45 C ATOM 289 C TYR A 21 -4.237 -0.539 -0.272 1.00 0.43 C ATOM 290 O TYR A 21 -3.900 -1.209 0.706 1.00 0.64 O ATOM 291 CB TYR A 21 -6.421 0.353 -1.159 1.00 0.49 C ATOM 292 CG TYR A 21 -7.006 0.827 0.157 1.00 0.53 C ATOM 293 CD1 TYR A 21 -6.302 1.692 0.984 1.00 0.74 C ATOM 294 CD2 TYR A 21 -8.269 0.411 0.565 1.00 0.58 C ATOM 295 CE1 TYR A 21 -6.838 2.127 2.182 1.00 0.92 C ATOM 296 CE2 TYR A 21 -8.811 0.842 1.757 1.00 0.74 C ATOM 297 CZ TYR A 21 -8.092 1.699 2.564 1.00 0.91 C ATOM 298 OH TYR A 21 -8.628 2.127 3.755 1.00 1.13 O ATOM 0 H TYR A 21 -6.585 -1.727 0.531 1.00 0.44 H new ATOM 0 HA TYR A 21 -5.236 -1.184 -2.054 1.00 0.45 H new ATOM 0 HB2 TYR A 21 -5.855 1.170 -1.606 1.00 0.49 H new ATOM 0 HB3 TYR A 21 -7.238 0.120 -1.842 1.00 0.49 H new ATOM 0 HD1 TYR A 21 -5.320 2.030 0.687 1.00 0.74 H new ATOM 0 HD2 TYR A 21 -8.835 -0.261 -0.063 1.00 0.58 H new ATOM 0 HE1 TYR A 21 -6.277 2.799 2.815 1.00 0.92 H new ATOM 0 HE2 TYR A 21 -9.794 0.510 2.058 1.00 0.74 H new ATOM 0 HH TYR A 21 -9.518 1.734 3.873 1.00 1.13 H new ATOM 308 N TYR A 22 -3.534 0.496 -0.697 1.00 0.30 N ATOM 309 CA TYR A 22 -2.278 0.848 -0.061 1.00 0.30 C ATOM 310 C TYR A 22 -2.300 2.277 0.461 1.00 0.35 C ATOM 311 O TYR A 22 -2.728 3.212 -0.231 1.00 0.48 O ATOM 312 CB TYR A 22 -1.106 0.657 -1.030 1.00 0.43 C ATOM 313 CG TYR A 22 -0.994 -0.747 -1.559 1.00 0.38 C ATOM 314 CD1 TYR A 22 -0.526 -1.777 -0.758 1.00 0.49 C ATOM 315 CD2 TYR A 22 -1.351 -1.037 -2.865 1.00 0.42 C ATOM 316 CE1 TYR A 22 -0.416 -3.062 -1.248 1.00 0.59 C ATOM 317 CE2 TYR A 22 -1.244 -2.316 -3.364 1.00 0.51 C ATOM 318 CZ TYR A 22 -0.800 -3.342 -2.517 1.00 0.57 C ATOM 319 OH TYR A 22 -0.662 -4.603 -3.050 1.00 0.73 O ATOM 0 H TYR A 22 -3.808 1.101 -1.471 1.00 0.30 H new ATOM 0 HA TYR A 22 -2.143 0.179 0.789 1.00 0.30 H new ATOM 0 HB2 TYR A 22 -1.220 1.345 -1.867 1.00 0.43 H new ATOM 0 HB3 TYR A 22 -0.178 0.922 -0.524 1.00 0.43 H new ATOM 0 HD1 TYR A 22 -0.244 -1.571 0.264 1.00 0.49 H new ATOM 0 HD2 TYR A 22 -1.719 -0.247 -3.503 1.00 0.42 H new ATOM 0 HE1 TYR A 22 -0.023 -3.847 -0.619 1.00 0.59 H new ATOM 0 HE2 TYR A 22 -1.498 -2.526 -4.392 1.00 0.51 H new ATOM 0 HH TYR A 22 -0.922 -5.271 -2.381 1.00 0.73 H new ATOM 329 N VAL A 23 -1.860 2.437 1.696 1.00 0.42 N ATOM 330 CA VAL A 23 -1.604 3.752 2.227 1.00 0.57 C ATOM 331 C VAL A 23 -0.116 4.037 2.081 1.00 0.31 C ATOM 332 O VAL A 23 0.740 3.260 2.522 1.00 0.54 O ATOM 333 CB VAL A 23 -2.067 3.924 3.696 1.00 1.01 C ATOM 334 CG1 VAL A 23 -3.546 3.590 3.832 1.00 1.96 C ATOM 335 CG2 VAL A 23 -1.234 3.091 4.660 1.00 2.01 C ATOM 0 H VAL A 23 -1.675 1.671 2.344 1.00 0.42 H new ATOM 0 HA VAL A 23 -2.192 4.473 1.660 1.00 0.57 H new ATOM 0 HB VAL A 23 -1.917 4.970 3.964 1.00 1.01 H new ATOM 0 HG11 VAL A 23 -3.854 3.716 4.870 1.00 1.96 H new ATOM 0 HG12 VAL A 23 -4.129 4.257 3.197 1.00 1.96 H new ATOM 0 HG13 VAL A 23 -3.715 2.558 3.526 1.00 1.96 H new ATOM 0 HG21 VAL A 23 -1.594 3.243 5.677 1.00 2.01 H new ATOM 0 HG22 VAL A 23 -1.321 2.036 4.398 1.00 2.01 H new ATOM 0 HG23 VAL A 23 -0.190 3.396 4.596 1.00 2.01 H new ATOM 345 N ASP A 24 0.175 5.122 1.409 1.00 0.31 N ATOM 346 CA ASP A 24 1.531 5.464 1.039 1.00 0.46 C ATOM 347 C ASP A 24 2.160 6.400 2.060 1.00 0.37 C ATOM 348 O ASP A 24 1.710 7.529 2.262 1.00 0.37 O ATOM 349 CB ASP A 24 1.519 6.078 -0.364 1.00 0.89 C ATOM 350 CG ASP A 24 2.620 7.084 -0.594 1.00 1.10 C ATOM 351 OD1 ASP A 24 3.772 6.684 -0.831 1.00 1.38 O ATOM 352 OD2 ASP A 24 2.327 8.292 -0.535 1.00 1.28 O ATOM 0 H ASP A 24 -0.523 5.798 1.100 1.00 0.31 H new ATOM 0 HA ASP A 24 2.145 4.564 1.026 1.00 0.46 H new ATOM 0 HB2 ASP A 24 1.608 5.280 -1.101 1.00 0.89 H new ATOM 0 HB3 ASP A 24 0.556 6.561 -0.532 1.00 0.89 H new ATOM 357 N HIS A 25 3.176 5.901 2.744 1.00 0.46 N ATOM 358 CA HIS A 25 3.925 6.702 3.702 1.00 0.47 C ATOM 359 C HIS A 25 4.998 7.508 2.978 1.00 0.43 C ATOM 360 O HIS A 25 5.585 8.427 3.544 1.00 0.41 O ATOM 361 CB HIS A 25 4.582 5.825 4.776 1.00 0.69 C ATOM 362 CG HIS A 25 3.624 5.039 5.619 1.00 0.70 C ATOM 363 ND1 HIS A 25 2.727 5.617 6.489 1.00 1.05 N ATOM 364 CD2 HIS A 25 3.452 3.702 5.743 1.00 0.61 C ATOM 365 CE1 HIS A 25 2.055 4.673 7.116 1.00 1.04 C ATOM 366 NE2 HIS A 25 2.473 3.498 6.684 1.00 0.72 N ATOM 0 H HIS A 25 3.504 4.939 2.654 1.00 0.46 H new ATOM 0 HA HIS A 25 3.223 7.376 4.194 1.00 0.47 H new ATOM 0 HB2 HIS A 25 5.268 5.132 4.289 1.00 0.69 H new ATOM 0 HB3 HIS A 25 5.180 6.461 5.428 1.00 0.69 H new ATOM 0 HD2 HIS A 25 3.987 2.936 5.201 1.00 0.61 H new ATOM 0 HE1 HIS A 25 1.289 4.834 7.860 1.00 1.04 H new ATOM 0 HE2 HIS A 25 2.127 2.591 6.997 1.00 0.72 H new ATOM 375 N ASN A 26 5.253 7.144 1.726 1.00 0.59 N ATOM 376 CA ASN A 26 6.313 7.764 0.937 1.00 0.71 C ATOM 377 C ASN A 26 5.932 9.182 0.512 1.00 0.61 C ATOM 378 O ASN A 26 6.716 10.114 0.682 1.00 0.59 O ATOM 379 CB ASN A 26 6.642 6.880 -0.282 1.00 0.96 C ATOM 380 CG ASN A 26 7.156 7.657 -1.485 1.00 1.31 C ATOM 381 OD1 ASN A 26 8.343 7.962 -1.585 1.00 1.52 O ATOM 382 ND2 ASN A 26 6.262 7.949 -2.420 1.00 1.50 N ATOM 0 H ASN A 26 4.736 6.417 1.232 1.00 0.59 H new ATOM 0 HA ASN A 26 7.206 7.847 1.556 1.00 0.71 H new ATOM 0 HB2 ASN A 26 7.390 6.142 0.008 1.00 0.96 H new ATOM 0 HB3 ASN A 26 5.747 6.330 -0.572 1.00 0.96 H new ATOM 0 HD21 ASN A 26 6.550 8.446 -3.263 1.00 1.50 H new ATOM 0 HD22 ASN A 26 5.287 7.677 -2.296 1.00 1.50 H new ATOM 389 N SER A 27 4.731 9.350 -0.017 1.00 0.67 N ATOM 390 CA SER A 27 4.265 10.660 -0.450 1.00 0.77 C ATOM 391 C SER A 27 3.143 11.159 0.464 1.00 0.72 C ATOM 392 O SER A 27 2.615 12.256 0.269 1.00 0.95 O ATOM 393 CB SER A 27 3.784 10.602 -1.905 1.00 1.09 C ATOM 394 OG SER A 27 3.506 11.899 -2.411 1.00 1.92 O ATOM 0 H SER A 27 4.059 8.595 -0.158 1.00 0.67 H new ATOM 0 HA SER A 27 5.098 11.361 -0.388 1.00 0.77 H new ATOM 0 HB2 SER A 27 4.545 10.124 -2.522 1.00 1.09 H new ATOM 0 HB3 SER A 27 2.888 9.985 -1.969 1.00 1.09 H new ATOM 0 HG SER A 27 3.209 12.479 -1.679 1.00 1.92 H new ATOM 400 N LYS A 28 2.790 10.336 1.455 1.00 0.52 N ATOM 401 CA LYS A 28 1.818 10.700 2.490 1.00 0.64 C ATOM 402 C LYS A 28 0.400 10.809 1.929 1.00 0.98 C ATOM 403 O LYS A 28 -0.329 11.753 2.239 1.00 1.21 O ATOM 404 CB LYS A 28 2.211 12.012 3.190 1.00 0.82 C ATOM 405 CG LYS A 28 3.232 11.847 4.311 1.00 0.75 C ATOM 406 CD LYS A 28 4.599 11.411 3.804 1.00 1.46 C ATOM 407 CE LYS A 28 5.234 12.465 2.912 1.00 1.85 C ATOM 408 NZ LYS A 28 6.606 12.084 2.497 1.00 2.58 N ATOM 0 H LYS A 28 3.171 9.396 1.563 1.00 0.52 H new ATOM 0 HA LYS A 28 1.829 9.896 3.225 1.00 0.64 H new ATOM 0 HB2 LYS A 28 2.614 12.700 2.446 1.00 0.82 H new ATOM 0 HB3 LYS A 28 1.313 12.475 3.599 1.00 0.82 H new ATOM 0 HG2 LYS A 28 3.332 12.791 4.847 1.00 0.75 H new ATOM 0 HG3 LYS A 28 2.864 11.112 5.027 1.00 0.75 H new ATOM 0 HD2 LYS A 28 5.254 11.210 4.652 1.00 1.46 H new ATOM 0 HD3 LYS A 28 4.500 10.478 3.250 1.00 1.46 H new ATOM 0 HE2 LYS A 28 4.615 12.613 2.027 1.00 1.85 H new ATOM 0 HE3 LYS A 28 5.266 13.417 3.441 1.00 1.85 H new ATOM 0 HZ1 LYS A 28 7.190 12.939 2.403 1.00 2.58 H new ATOM 0 HZ2 LYS A 28 7.024 11.456 3.213 1.00 2.58 H new ATOM 0 HZ3 LYS A 28 6.567 11.589 1.583 1.00 2.58 H new ATOM 422 N THR A 29 -0.001 9.829 1.130 1.00 1.20 N ATOM 423 CA THR A 29 -1.354 9.793 0.584 1.00 1.66 C ATOM 424 C THR A 29 -1.899 8.363 0.605 1.00 1.20 C ATOM 425 O THR A 29 -1.168 7.424 0.889 1.00 0.65 O ATOM 426 CB THR A 29 -1.392 10.360 -0.857 1.00 2.17 C ATOM 427 OG1 THR A 29 -2.743 10.430 -1.336 1.00 3.10 O ATOM 428 CG2 THR A 29 -0.567 9.511 -1.811 1.00 1.68 C ATOM 0 H THR A 29 0.590 9.048 0.845 1.00 1.20 H new ATOM 0 HA THR A 29 -1.986 10.422 1.211 1.00 1.66 H new ATOM 0 HB THR A 29 -0.964 11.362 -0.822 1.00 2.17 H new ATOM 0 HG1 THR A 29 -2.749 10.792 -2.247 1.00 3.10 H new ATOM 0 HG21 THR A 29 -0.616 9.938 -2.813 1.00 1.68 H new ATOM 0 HG22 THR A 29 0.470 9.490 -1.476 1.00 1.68 H new ATOM 0 HG23 THR A 29 -0.963 8.496 -1.829 1.00 1.68 H new ATOM 436 N THR A 30 -3.186 8.200 0.336 1.00 1.67 N ATOM 437 CA THR A 30 -3.776 6.874 0.264 1.00 1.54 C ATOM 438 C THR A 30 -4.369 6.648 -1.121 1.00 1.27 C ATOM 439 O THR A 30 -5.279 7.360 -1.549 1.00 2.23 O ATOM 440 CB THR A 30 -4.848 6.657 1.360 1.00 2.60 C ATOM 441 OG1 THR A 30 -5.452 5.359 1.231 1.00 3.45 O ATOM 442 CG2 THR A 30 -5.928 7.729 1.301 1.00 2.87 C ATOM 0 H THR A 30 -3.838 8.966 0.165 1.00 1.67 H new ATOM 0 HA THR A 30 -2.986 6.144 0.441 1.00 1.54 H new ATOM 0 HB THR A 30 -4.344 6.725 2.324 1.00 2.60 H new ATOM 0 HG1 THR A 30 -6.125 5.240 1.933 1.00 3.45 H new ATOM 0 HG21 THR A 30 -6.664 7.547 2.084 1.00 2.87 H new ATOM 0 HG22 THR A 30 -5.476 8.710 1.449 1.00 2.87 H new ATOM 0 HG23 THR A 30 -6.418 7.699 0.328 1.00 2.87 H new ATOM 450 N THR A 31 -3.819 5.689 -1.846 1.00 0.54 N ATOM 451 CA THR A 31 -4.247 5.453 -3.213 1.00 0.73 C ATOM 452 C THR A 31 -3.894 4.037 -3.650 1.00 0.49 C ATOM 453 O THR A 31 -3.222 3.307 -2.924 1.00 1.28 O ATOM 454 CB THR A 31 -3.597 6.479 -4.172 1.00 1.83 C ATOM 455 OG1 THR A 31 -4.186 6.391 -5.476 1.00 2.65 O ATOM 456 CG2 THR A 31 -2.088 6.269 -4.270 1.00 2.33 C ATOM 0 H THR A 31 -3.082 5.067 -1.514 1.00 0.54 H new ATOM 0 HA THR A 31 -5.330 5.572 -3.253 1.00 0.73 H new ATOM 0 HB THR A 31 -3.779 7.473 -3.764 1.00 1.83 H new ATOM 0 HG1 THR A 31 -3.765 7.047 -6.070 1.00 2.65 H new ATOM 0 HG21 THR A 31 -1.662 7.005 -4.951 1.00 2.33 H new ATOM 0 HG22 THR A 31 -1.640 6.385 -3.283 1.00 2.33 H new ATOM 0 HG23 THR A 31 -1.884 5.266 -4.646 1.00 2.33 H new ATOM 464 N TRP A 32 -4.346 3.651 -4.833 1.00 0.69 N ATOM 465 CA TRP A 32 -3.963 2.371 -5.401 1.00 0.54 C ATOM 466 C TRP A 32 -2.728 2.579 -6.268 1.00 0.41 C ATOM 467 O TRP A 32 -2.827 3.007 -7.420 1.00 0.49 O ATOM 468 CB TRP A 32 -5.110 1.786 -6.238 1.00 0.71 C ATOM 469 CG TRP A 32 -6.426 1.725 -5.511 1.00 1.23 C ATOM 470 CD1 TRP A 32 -7.270 2.770 -5.263 1.00 2.50 C ATOM 471 CD2 TRP A 32 -7.062 0.562 -4.962 1.00 0.67 C ATOM 472 NE1 TRP A 32 -8.378 2.334 -4.585 1.00 2.66 N ATOM 473 CE2 TRP A 32 -8.278 0.983 -4.390 1.00 1.50 C ATOM 474 CE3 TRP A 32 -6.723 -0.794 -4.894 1.00 1.04 C ATOM 475 CZ2 TRP A 32 -9.155 0.102 -3.760 1.00 1.23 C ATOM 476 CZ3 TRP A 32 -7.597 -1.669 -4.268 1.00 1.39 C ATOM 477 CH2 TRP A 32 -8.798 -1.218 -3.712 1.00 0.74 C ATOM 0 H TRP A 32 -4.975 4.204 -5.415 1.00 0.69 H new ATOM 0 HA TRP A 32 -3.742 1.665 -4.600 1.00 0.54 H new ATOM 0 HB2 TRP A 32 -5.232 2.386 -7.140 1.00 0.71 H new ATOM 0 HB3 TRP A 32 -4.836 0.781 -6.559 1.00 0.71 H new ATOM 0 HD1 TRP A 32 -7.090 3.793 -5.559 1.00 2.50 H new ATOM 0 HE1 TRP A 32 -9.152 2.921 -4.276 1.00 2.66 H new ATOM 0 HE3 TRP A 32 -5.798 -1.152 -5.321 1.00 1.04 H new ATOM 0 HZ2 TRP A 32 -10.081 0.448 -3.326 1.00 1.23 H new ATOM 0 HZ3 TRP A 32 -7.346 -2.718 -4.209 1.00 1.39 H new ATOM 0 HH2 TRP A 32 -9.458 -1.927 -3.234 1.00 0.74 H new ATOM 488 N SER A 33 -1.564 2.325 -5.694 1.00 0.37 N ATOM 489 CA SER A 33 -0.308 2.529 -6.393 1.00 0.43 C ATOM 490 C SER A 33 0.623 1.348 -6.186 1.00 0.42 C ATOM 491 O SER A 33 0.522 0.632 -5.187 1.00 0.53 O ATOM 492 CB SER A 33 0.357 3.822 -5.920 1.00 0.63 C ATOM 493 OG SER A 33 1.522 4.111 -6.674 1.00 1.07 O ATOM 0 H SER A 33 -1.464 1.975 -4.741 1.00 0.37 H new ATOM 0 HA SER A 33 -0.519 2.613 -7.459 1.00 0.43 H new ATOM 0 HB2 SER A 33 -0.348 4.648 -6.007 1.00 0.63 H new ATOM 0 HB3 SER A 33 0.617 3.734 -4.865 1.00 0.63 H new ATOM 0 HG SER A 33 1.924 4.944 -6.349 1.00 1.07 H new ATOM 499 N LYS A 34 1.515 1.133 -7.142 1.00 0.45 N ATOM 500 CA LYS A 34 2.543 0.123 -6.992 1.00 0.53 C ATOM 501 C LYS A 34 3.491 0.507 -5.857 1.00 0.55 C ATOM 502 O LYS A 34 3.981 1.640 -5.795 1.00 0.62 O ATOM 503 CB LYS A 34 3.323 -0.075 -8.299 1.00 0.74 C ATOM 504 CG LYS A 34 4.833 -0.150 -8.097 1.00 1.42 C ATOM 505 CD LYS A 34 5.568 -0.580 -9.350 1.00 1.90 C ATOM 506 CE LYS A 34 7.069 -0.349 -9.211 1.00 2.68 C ATOM 507 NZ LYS A 34 7.666 -1.170 -8.120 1.00 3.50 N ATOM 0 H LYS A 34 1.545 1.644 -8.024 1.00 0.45 H new ATOM 0 HA LYS A 34 2.059 -0.823 -6.747 1.00 0.53 H new ATOM 0 HB2 LYS A 34 2.982 -0.991 -8.782 1.00 0.74 H new ATOM 0 HB3 LYS A 34 3.095 0.747 -8.978 1.00 0.74 H new ATOM 0 HG2 LYS A 34 5.202 0.825 -7.780 1.00 1.42 H new ATOM 0 HG3 LYS A 34 5.054 -0.851 -7.292 1.00 1.42 H new ATOM 0 HD2 LYS A 34 5.376 -1.635 -9.545 1.00 1.90 H new ATOM 0 HD3 LYS A 34 5.189 -0.024 -10.207 1.00 1.90 H new ATOM 0 HE2 LYS A 34 7.561 -0.588 -10.154 1.00 2.68 H new ATOM 0 HE3 LYS A 34 7.256 0.706 -9.013 1.00 2.68 H new ATOM 0 HZ1 LYS A 34 8.038 -0.543 -7.378 1.00 3.50 H new ATOM 0 HZ2 LYS A 34 6.937 -1.792 -7.715 1.00 3.50 H new ATOM 0 HZ3 LYS A 34 8.440 -1.749 -8.505 1.00 3.50 H new ATOM 521 N PRO A 35 3.720 -0.427 -4.929 1.00 0.60 N ATOM 522 CA PRO A 35 4.695 -0.263 -3.851 1.00 0.67 C ATOM 523 C PRO A 35 6.118 -0.077 -4.376 1.00 0.76 C ATOM 524 O PRO A 35 6.434 -0.527 -5.480 1.00 0.91 O ATOM 525 CB PRO A 35 4.584 -1.566 -3.061 1.00 0.84 C ATOM 526 CG PRO A 35 3.897 -2.528 -3.966 1.00 0.69 C ATOM 527 CD PRO A 35 3.007 -1.706 -4.839 1.00 0.71 C ATOM 0 HA PRO A 35 4.492 0.627 -3.256 1.00 0.67 H new ATOM 0 HB2 PRO A 35 5.569 -1.934 -2.773 1.00 0.84 H new ATOM 0 HB3 PRO A 35 4.017 -1.420 -2.142 1.00 0.84 H new ATOM 0 HG2 PRO A 35 4.619 -3.088 -4.561 1.00 0.69 H new ATOM 0 HG3 PRO A 35 3.320 -3.256 -3.396 1.00 0.69 H new ATOM 0 HD2 PRO A 35 2.871 -2.162 -5.820 1.00 0.71 H new ATOM 0 HD3 PRO A 35 2.015 -1.585 -4.404 1.00 0.71 H new ATOM 535 N THR A 36 6.966 0.560 -3.555 1.00 0.77 N ATOM 536 CA THR A 36 8.321 0.965 -3.949 1.00 0.97 C ATOM 537 C THR A 36 8.319 1.522 -5.378 1.00 1.18 C ATOM 538 O THR A 36 8.736 0.872 -6.342 1.00 2.10 O ATOM 539 CB THR A 36 9.388 -0.156 -3.746 1.00 1.56 C ATOM 540 OG1 THR A 36 10.676 0.310 -4.159 1.00 2.03 O ATOM 541 CG2 THR A 36 9.055 -1.441 -4.492 1.00 2.64 C ATOM 0 H THR A 36 6.729 0.809 -2.595 1.00 0.77 H new ATOM 0 HA THR A 36 8.626 1.764 -3.273 1.00 0.97 H new ATOM 0 HB THR A 36 9.390 -0.390 -2.681 1.00 1.56 H new ATOM 0 HG1 THR A 36 11.339 -0.400 -4.026 1.00 2.03 H new ATOM 0 HG21 THR A 36 9.835 -2.180 -4.310 1.00 2.64 H new ATOM 0 HG22 THR A 36 8.099 -1.829 -4.140 1.00 2.64 H new ATOM 0 HG23 THR A 36 8.992 -1.236 -5.561 1.00 2.64 H new ATOM 549 N MET A 37 7.797 2.742 -5.479 1.00 1.45 N ATOM 550 CA MET A 37 7.519 3.401 -6.753 1.00 2.32 C ATOM 551 C MET A 37 8.774 3.561 -7.602 1.00 2.68 C ATOM 552 O MET A 37 8.872 2.997 -8.691 1.00 3.11 O ATOM 553 CB MET A 37 6.885 4.769 -6.487 1.00 3.24 C ATOM 554 CG MET A 37 6.483 5.529 -7.744 1.00 4.10 C ATOM 555 SD MET A 37 5.797 7.158 -7.376 1.00 5.50 S ATOM 556 CE MET A 37 5.410 7.744 -9.024 1.00 5.95 C ATOM 0 H MET A 37 7.552 3.309 -4.667 1.00 1.45 H new ATOM 0 HA MET A 37 6.829 2.771 -7.315 1.00 2.32 H new ATOM 0 HB2 MET A 37 6.003 4.632 -5.862 1.00 3.24 H new ATOM 0 HB3 MET A 37 7.588 5.378 -5.918 1.00 3.24 H new ATOM 0 HG2 MET A 37 7.353 5.642 -8.390 1.00 4.10 H new ATOM 0 HG3 MET A 37 5.748 4.945 -8.298 1.00 4.10 H new ATOM 0 HE1 MET A 37 4.977 8.742 -8.963 1.00 5.95 H new ATOM 0 HE2 MET A 37 6.321 7.780 -9.621 1.00 5.95 H new ATOM 0 HE3 MET A 37 4.696 7.067 -9.493 1.00 5.95 H new ATOM 566 N GLN A 38 9.728 4.327 -7.105 1.00 3.14 N ATOM 567 CA GLN A 38 10.927 4.631 -7.865 1.00 3.91 C ATOM 568 C GLN A 38 12.131 3.906 -7.288 1.00 3.98 C ATOM 569 O GLN A 38 12.037 3.265 -6.241 1.00 3.92 O ATOM 570 CB GLN A 38 11.174 6.139 -7.874 1.00 4.87 C ATOM 571 CG GLN A 38 10.020 6.930 -8.461 1.00 5.95 C ATOM 572 CD GLN A 38 10.225 8.425 -8.367 1.00 7.12 C ATOM 573 OE1 GLN A 38 10.609 9.041 -9.381 1.00 7.67 O ATOM 574 NE2 GLN A 38 10.000 8.994 -7.282 1.00 7.61 N ATOM 0 H GLN A 38 9.696 4.750 -6.178 1.00 3.14 H new ATOM 0 HA GLN A 38 10.781 4.288 -8.889 1.00 3.91 H new ATOM 0 HB2 GLN A 38 11.356 6.477 -6.854 1.00 4.87 H new ATOM 0 HB3 GLN A 38 12.078 6.349 -8.445 1.00 4.87 H new ATOM 0 HG2 GLN A 38 9.889 6.651 -9.507 1.00 5.95 H new ATOM 0 HG3 GLN A 38 9.100 6.661 -7.942 1.00 5.95 H new ATOM 0 HE21 GLN A 38 9.687 8.452 -6.477 1.00 7.61 H new ATOM 0 HE22 GLN A 38 10.129 10.002 -7.199 1.00 7.61 H new ATOM 581 N ASP A 39 13.255 4.007 -7.982 1.00 4.46 N ATOM 582 CA ASP A 39 14.495 3.404 -7.523 1.00 4.84 C ATOM 583 C ASP A 39 15.302 4.437 -6.753 1.00 6.00 C ATOM 584 O ASP A 39 15.206 5.640 -7.089 1.00 6.55 O ATOM 585 CB ASP A 39 15.315 2.859 -8.701 1.00 4.75 C ATOM 586 CG ASP A 39 15.833 3.947 -9.617 1.00 5.59 C ATOM 587 OD1 ASP A 39 15.031 4.522 -10.386 1.00 6.24 O ATOM 588 OD2 ASP A 39 17.042 4.255 -9.562 1.00 5.82 O ATOM 589 OXT ASP A 39 16.022 4.050 -5.812 1.00 6.60 O ATOM 0 H ASP A 39 13.332 4.504 -8.869 1.00 4.46 H new ATOM 0 HA ASP A 39 14.255 2.566 -6.869 1.00 4.84 H new ATOM 0 HB2 ASP A 39 16.158 2.285 -8.315 1.00 4.75 H new ATOM 0 HB3 ASP A 39 14.698 2.170 -9.278 1.00 4.75 H new TER 594 ASP A 39