USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 271 hydrogens (14 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 NoAdj-H: A 13 ASNHD22 : A 13 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 20 ASN : amide:sc= 2.21 K(o=3.3,f=-6.8!) USER MOD Set 1.2: A 23 THR OG1 : rot -50:sc= 1.04 USER MOD Single : A 1 LYS N :NH3+ 179:sc= 2.19 (180deg=2.18) USER MOD Single : A 1 LYS NZ :NH3+ -156:sc= 0.984 (180deg=-0.674!) USER MOD Single : A 8 LYS NZ :NH3+ 151:sc= 1.27 (180deg=-0.326) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -120:sc= 0.61 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= 0.957 K(o=0.96,f=-7.2!) USER MOD Single : A 24 ASN : amide:sc= 0.407 K(o=0.41,f=-0.76) USER MOD Single : A 26 SER OG : rot -71:sc= 1.24 USER MOD Single : A 27 GLN : amide:sc= 0.821 K(o=0.82,f=-7.1!) USER MOD Single : A 32 SER OG : rot 21:sc= 0.958 USER MOD Single : A 101 NAG O3 : rot 146:sc= 0.0785 USER MOD Single : A 101 NAG O4 : rot -79:sc= 0.309 USER MOD Single : A 101 NAG O6 : rot 26:sc= 0.0634 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -8.045 2.302 -2.859 1.00 0.00 N ATOM 2 CA LYS A 1 -8.955 1.257 -3.374 1.00 0.00 C ATOM 3 C LYS A 1 -8.152 0.068 -3.901 1.00 0.00 C ATOM 4 O LYS A 1 -7.478 0.214 -4.909 1.00 0.00 O ATOM 5 CB LYS A 1 -9.933 1.814 -4.436 1.00 0.00 C ATOM 6 CG LYS A 1 -9.340 2.734 -5.531 1.00 0.00 C ATOM 7 CD LYS A 1 -9.380 4.228 -5.161 1.00 0.00 C ATOM 8 CE LYS A 1 -8.701 5.132 -6.199 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.223 5.024 -6.164 1.00 0.00 N ATOM 0 H1 LYS A 1 -8.603 3.111 -2.519 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.482 1.916 -2.074 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.409 2.615 -3.620 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.572 0.907 -2.546 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.414 0.969 -4.929 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.716 2.368 -3.917 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.307 2.442 -5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.890 2.582 -6.460 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.418 4.538 -5.044 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.895 4.369 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.058 4.869 -7.195 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.991 6.167 -6.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.802 5.892 -6.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.907 4.896 -5.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.921 4.208 -6.734 1.00 0.00 H new ATOM 25 N LEU A 2 -8.197 -1.090 -3.226 1.00 0.00 N ATOM 26 CA LEU A 2 -7.500 -2.302 -3.686 1.00 0.00 C ATOM 27 C LEU A 2 -8.367 -3.139 -4.651 1.00 0.00 C ATOM 28 O LEU A 2 -9.442 -3.582 -4.243 1.00 0.00 O ATOM 29 CB LEU A 2 -7.110 -3.192 -2.488 1.00 0.00 C ATOM 30 CG LEU A 2 -6.035 -2.648 -1.532 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.553 -3.780 -0.622 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.821 -2.054 -2.245 1.00 0.00 C ATOM 0 H LEU A 2 -8.712 -1.214 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.608 -1.965 -4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.010 -3.391 -1.907 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.764 -4.150 -2.877 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.504 -1.842 -0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.791 -3.400 0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.394 -4.166 -0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.131 -4.581 -1.230 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.107 -1.691 -1.506 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.349 -2.820 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.140 -1.226 -2.878 1.00 0.00 H new ATOM 44 N PRO A 3 -7.936 -3.378 -5.908 1.00 0.00 N ATOM 45 CA PRO A 3 -8.589 -4.340 -6.800 1.00 0.00 C ATOM 46 C PRO A 3 -8.430 -5.802 -6.308 1.00 0.00 C ATOM 47 O PRO A 3 -7.610 -6.078 -5.425 1.00 0.00 O ATOM 48 CB PRO A 3 -7.933 -4.153 -8.177 1.00 0.00 C ATOM 49 CG PRO A 3 -7.198 -2.817 -8.088 1.00 0.00 C ATOM 50 CD PRO A 3 -6.864 -2.687 -6.607 1.00 0.00 C ATOM 0 HA PRO A 3 -9.663 -4.159 -6.833 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -7.244 -4.968 -8.400 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -8.680 -4.140 -8.971 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -6.298 -2.813 -8.703 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.823 -1.993 -8.432 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -5.896 -3.134 -6.382 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -6.810 -1.641 -6.307 1.00 0.00 H new ATOM 58 N PRO A 4 -9.143 -6.776 -6.912 1.00 0.00 N ATOM 59 CA PRO A 4 -8.980 -8.204 -6.625 1.00 0.00 C ATOM 60 C PRO A 4 -7.520 -8.691 -6.660 1.00 0.00 C ATOM 61 O PRO A 4 -6.775 -8.406 -7.599 1.00 0.00 O ATOM 62 CB PRO A 4 -9.837 -8.932 -7.668 1.00 0.00 C ATOM 63 CG PRO A 4 -10.928 -7.915 -7.994 1.00 0.00 C ATOM 64 CD PRO A 4 -10.189 -6.583 -7.907 1.00 0.00 C ATOM 0 HA PRO A 4 -9.297 -8.412 -5.603 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.257 -9.197 -8.552 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.255 -9.857 -7.271 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.350 -8.079 -8.986 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.753 -7.966 -7.284 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -9.765 -6.307 -8.872 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.864 -5.779 -7.614 1.00 0.00 H new ATOM 72 N GLY A 5 -7.114 -9.435 -5.623 1.00 0.00 N ATOM 73 CA GLY A 5 -5.788 -10.057 -5.514 1.00 0.00 C ATOM 74 C GLY A 5 -4.679 -9.158 -4.953 1.00 0.00 C ATOM 75 O GLY A 5 -3.569 -9.647 -4.737 1.00 0.00 O ATOM 0 H GLY A 5 -7.712 -9.625 -4.819 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.871 -10.940 -4.880 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.486 -10.402 -6.503 1.00 0.00 H new ATOM 79 N TRP A 6 -4.954 -7.867 -4.721 1.00 0.00 N ATOM 80 CA TRP A 6 -4.024 -6.933 -4.087 1.00 0.00 C ATOM 81 C TRP A 6 -4.071 -7.037 -2.559 1.00 0.00 C ATOM 82 O TRP A 6 -5.152 -7.062 -1.974 1.00 0.00 O ATOM 83 CB TRP A 6 -4.375 -5.504 -4.509 1.00 0.00 C ATOM 84 CG TRP A 6 -4.119 -5.139 -5.940 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.834 -5.563 -7.006 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.133 -4.204 -6.470 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.338 -4.986 -8.160 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.297 -4.124 -7.885 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.137 -3.388 -5.892 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.498 -3.298 -8.690 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.345 -2.541 -6.686 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.514 -2.501 -8.082 1.00 0.00 C ATOM 0 H TRP A 6 -5.845 -7.439 -4.974 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.015 -7.189 -4.411 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.432 -5.338 -4.300 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.813 -4.816 -3.877 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.667 -6.249 -6.963 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.696 -5.174 -9.096 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.981 -3.415 -4.824 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.637 -3.275 -9.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.599 -1.914 -6.220 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.889 -1.859 -8.685 1.00 0.00 H new ATOM 103 N GLU A 7 -2.901 -7.033 -1.909 1.00 0.00 N ATOM 104 CA GLU A 7 -2.792 -6.908 -0.450 1.00 0.00 C ATOM 105 C GLU A 7 -1.455 -6.263 -0.038 1.00 0.00 C ATOM 106 O GLU A 7 -0.492 -6.252 -0.815 1.00 0.00 O ATOM 107 CB GLU A 7 -2.977 -8.289 0.225 1.00 0.00 C ATOM 108 CG GLU A 7 -4.143 -8.341 1.228 1.00 0.00 C ATOM 109 CD GLU A 7 -3.886 -7.526 2.503 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.766 -6.279 2.416 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.770 -8.112 3.603 1.00 0.00 O ATOM 0 H GLU A 7 -2.001 -7.117 -2.381 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.589 -6.248 -0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.141 -9.041 -0.547 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.055 -8.557 0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.046 -7.969 0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.332 -9.379 1.501 1.00 0.00 H new ATOM 118 N LYS A 8 -1.388 -5.784 1.210 1.00 0.00 N ATOM 119 CA LYS A 8 -0.266 -5.077 1.840 1.00 0.00 C ATOM 120 C LYS A 8 1.078 -5.796 1.675 1.00 0.00 C ATOM 121 O LYS A 8 1.164 -7.024 1.671 1.00 0.00 O ATOM 122 CB LYS A 8 -0.597 -4.836 3.325 1.00 0.00 C ATOM 123 CG LYS A 8 -0.688 -6.140 4.143 1.00 0.00 C ATOM 124 CD LYS A 8 -1.161 -5.953 5.594 1.00 0.00 C ATOM 125 CE LYS A 8 -2.516 -5.253 5.782 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.622 -5.904 5.042 1.00 0.00 N ATOM 0 H LYS A 8 -2.173 -5.888 1.853 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.143 -4.123 1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.167 -4.193 3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.544 -4.301 3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.370 -6.824 3.638 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.292 -6.617 4.153 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.214 -6.934 6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.403 -5.382 6.130 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.762 -5.232 6.844 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.430 -4.217 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.518 -5.743 5.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.685 -5.500 4.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.441 -6.926 4.975 1.00 0.00 H new ATOM 140 N ARG A 9 2.140 -5.012 1.487 1.00 0.00 N ATOM 141 CA ARG A 9 3.499 -5.422 1.191 1.00 0.00 C ATOM 142 C ARG A 9 4.491 -4.396 1.760 1.00 0.00 C ATOM 143 O ARG A 9 4.089 -3.297 2.149 1.00 0.00 O ATOM 144 CB ARG A 9 3.555 -5.443 -0.337 1.00 0.00 C ATOM 145 CG ARG A 9 4.406 -6.562 -0.912 1.00 0.00 C ATOM 146 CD ARG A 9 3.964 -8.004 -0.606 1.00 0.00 C ATOM 147 NE ARG A 9 2.497 -8.160 -0.509 1.00 0.00 N ATOM 148 CZ ARG A 9 1.697 -9.093 -1.005 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.122 -10.232 -1.492 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.409 -8.885 -1.036 1.00 0.00 N ATOM 0 H ARG A 9 2.058 -3.997 1.544 1.00 0.00 H new ATOM 0 HA ARG A 9 3.761 -6.386 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.541 -5.536 -0.726 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.945 -4.488 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.439 -6.440 -1.995 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.425 -6.435 -0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.342 -8.665 -1.386 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.419 -8.325 0.331 1.00 0.00 H new ATOM 0 HE ARG A 9 2.024 -7.432 0.026 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.120 -10.441 -1.504 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.455 -10.910 -1.860 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.025 -8.010 -0.680 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.214 -9.598 -1.416 1.00 0.00 H new ATOM 164 N MET A 10 5.790 -4.700 1.727 1.00 0.00 N ATOM 165 CA MET A 10 6.816 -3.824 2.292 1.00 0.00 C ATOM 166 C MET A 10 8.183 -4.025 1.631 1.00 0.00 C ATOM 167 O MET A 10 8.579 -5.141 1.299 1.00 0.00 O ATOM 168 CB MET A 10 6.912 -4.005 3.822 1.00 0.00 C ATOM 169 CG MET A 10 7.388 -5.385 4.309 1.00 0.00 C ATOM 170 SD MET A 10 6.244 -6.771 4.047 1.00 0.00 S ATOM 171 CE MET A 10 7.260 -8.121 4.699 1.00 0.00 C ATOM 0 H MET A 10 6.158 -5.555 1.310 1.00 0.00 H new ATOM 0 HA MET A 10 6.510 -2.799 2.082 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.591 -3.249 4.216 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.931 -3.808 4.254 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.328 -5.618 3.809 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.603 -5.316 5.375 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.712 -9.060 4.618 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.185 -8.190 4.126 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.495 -7.927 5.745 1.00 0.00 H new ATOM 181 N PHE A 11 8.884 -2.911 1.408 1.00 0.00 N ATOM 182 CA PHE A 11 10.257 -2.865 0.915 1.00 0.00 C ATOM 183 C PHE A 11 11.240 -3.032 2.079 1.00 0.00 C ATOM 184 O PHE A 11 11.001 -2.515 3.172 1.00 0.00 O ATOM 185 CB PHE A 11 10.498 -1.521 0.215 1.00 0.00 C ATOM 186 CG PHE A 11 9.721 -1.331 -1.075 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.075 -2.083 -2.214 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.693 -0.370 -1.174 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.393 -1.902 -3.430 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.030 -0.173 -2.400 1.00 0.00 C ATOM 191 CZ PHE A 11 8.371 -0.944 -3.522 1.00 0.00 C ATOM 0 H PHE A 11 8.494 -1.983 1.573 1.00 0.00 H new ATOM 0 HA PHE A 11 10.414 -3.678 0.206 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.237 -0.716 0.903 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.562 -1.424 0.000 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.877 -2.804 -2.152 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.415 0.214 -0.309 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.655 -2.499 -4.291 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.255 0.575 -2.478 1.00 0.00 H new ATOM 0 HZ PHE A 11 7.847 -0.800 -4.456 1.00 0.00 H new ATOM 201 N ALA A 12 12.392 -3.666 1.818 1.00 0.00 N ATOM 202 CA ALA A 12 13.462 -3.867 2.804 1.00 0.00 C ATOM 203 C ALA A 12 14.044 -2.556 3.375 1.00 0.00 C ATOM 204 O ALA A 12 14.629 -2.564 4.454 1.00 0.00 O ATOM 205 CB ALA A 12 14.562 -4.717 2.156 1.00 0.00 C ATOM 0 H ALA A 12 12.609 -4.059 0.902 1.00 0.00 H new ATOM 0 HA ALA A 12 13.028 -4.379 3.663 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.367 -4.878 2.873 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.148 -5.679 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.954 -4.199 1.281 1.00 0.00 H new ATOM 211 N ASN A 13 13.825 -1.425 2.693 1.00 0.00 N ATOM 212 CA ASN A 13 14.124 -0.081 3.192 1.00 0.00 C ATOM 213 C ASN A 13 13.222 0.363 4.362 1.00 0.00 C ATOM 214 O ASN A 13 13.494 1.393 4.973 1.00 0.00 O ATOM 215 CB ASN A 13 13.891 0.926 2.053 1.00 0.00 C ATOM 216 CG ASN A 13 14.724 0.714 0.793 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.809 0.155 0.836 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.313 1.236 -0.354 1.00 0.00 N ATOM 0 H ASN A 13 13.425 -1.421 1.755 1.00 0.00 H new ATOM 0 HA ASN A 13 15.155 -0.108 3.546 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.837 0.895 1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.092 1.928 2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.901 1.168 -1.185 1.00 0.00 H new ATOM 224 N GLY A 14 12.126 -0.360 4.629 1.00 0.00 N ATOM 225 CA GLY A 14 11.080 0.066 5.551 1.00 0.00 C ATOM 226 C GLY A 14 10.127 1.010 4.815 1.00 0.00 C ATOM 227 O GLY A 14 10.138 2.221 5.028 1.00 0.00 O ATOM 0 H GLY A 14 11.944 -1.268 4.202 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.536 -0.799 5.930 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.519 0.569 6.413 1.00 0.00 H new ATOM 231 N THR A 15 9.349 0.492 3.856 1.00 0.00 N ATOM 232 CA THR A 15 8.373 1.307 3.114 1.00 0.00 C ATOM 233 C THR A 15 7.223 0.417 2.656 1.00 0.00 C ATOM 234 O THR A 15 7.463 -0.575 1.972 1.00 0.00 O ATOM 235 CB THR A 15 9.043 2.027 1.931 1.00 0.00 C ATOM 236 OG1 THR A 15 10.129 2.806 2.385 1.00 0.00 O ATOM 237 CG2 THR A 15 8.081 2.968 1.202 1.00 0.00 C ATOM 0 H THR A 15 9.375 -0.488 3.574 1.00 0.00 H new ATOM 0 HA THR A 15 7.974 2.082 3.769 1.00 0.00 H new ATOM 0 HB THR A 15 9.372 1.247 1.245 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.975 3.747 2.157 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.602 3.452 0.376 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.237 2.397 0.815 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.718 3.726 1.896 1.00 0.00 H new ATOM 245 N VAL A 16 5.989 0.752 3.048 1.00 0.00 N ATOM 246 CA VAL A 16 4.806 -0.096 2.835 1.00 0.00 C ATOM 247 C VAL A 16 4.085 0.315 1.553 1.00 0.00 C ATOM 248 O VAL A 16 3.978 1.496 1.228 1.00 0.00 O ATOM 249 CB VAL A 16 3.868 -0.022 4.063 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.468 -0.615 3.834 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.502 -0.787 5.233 1.00 0.00 C ATOM 0 H VAL A 16 5.779 1.628 3.527 1.00 0.00 H new ATOM 0 HA VAL A 16 5.124 -1.132 2.720 1.00 0.00 H new ATOM 0 HB VAL A 16 3.744 1.041 4.269 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.879 -0.520 4.746 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.973 -0.077 3.025 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.558 -1.668 3.568 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.843 -0.737 6.100 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.649 -1.829 4.949 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.464 -0.339 5.482 1.00 0.00 H new ATOM 261 N TYR A 17 3.589 -0.690 0.833 1.00 0.00 N ATOM 262 CA TYR A 17 2.830 -0.574 -0.413 1.00 0.00 C ATOM 263 C TYR A 17 1.833 -1.734 -0.510 1.00 0.00 C ATOM 264 O TYR A 17 1.700 -2.520 0.426 1.00 0.00 O ATOM 265 CB TYR A 17 3.795 -0.547 -1.612 1.00 0.00 C ATOM 266 CG TYR A 17 4.607 -1.806 -1.827 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.775 -1.972 -1.066 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.239 -2.777 -2.785 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.618 -3.072 -1.288 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.070 -3.899 -2.982 1.00 0.00 C ATOM 271 CZ TYR A 17 6.270 -4.037 -2.254 1.00 0.00 C ATOM 272 OH TYR A 17 7.065 -5.122 -2.453 1.00 0.00 O ATOM 0 H TYR A 17 3.712 -1.661 1.119 1.00 0.00 H new ATOM 0 HA TYR A 17 2.266 0.359 -0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.218 -0.350 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.482 0.289 -1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.027 -1.248 -0.305 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.332 -2.661 -3.360 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.531 -3.178 -0.720 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.785 -4.658 -3.696 1.00 0.00 H new ATOM 0 HH TYR A 17 6.678 -5.687 -3.154 1.00 0.00 H new ATOM 282 N TYR A 18 1.130 -1.856 -1.634 1.00 0.00 N ATOM 283 CA TYR A 18 0.169 -2.925 -1.891 1.00 0.00 C ATOM 284 C TYR A 18 0.525 -3.632 -3.200 1.00 0.00 C ATOM 285 O TYR A 18 0.939 -3.003 -4.175 1.00 0.00 O ATOM 286 CB TYR A 18 -1.249 -2.342 -1.849 1.00 0.00 C ATOM 287 CG TYR A 18 -1.531 -1.691 -0.503 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.060 -0.388 -0.243 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.147 -2.426 0.524 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.130 0.153 1.049 1.00 0.00 C ATOM 291 CE2 TYR A 18 -2.261 -1.875 1.813 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.733 -0.593 2.085 1.00 0.00 C ATOM 293 OH TYR A 18 -1.824 -0.077 3.339 1.00 0.00 O ATOM 0 H TYR A 18 1.215 -1.199 -2.409 1.00 0.00 H new ATOM 0 HA TYR A 18 0.209 -3.694 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.367 -1.606 -2.645 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.977 -3.132 -2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.641 0.199 -1.047 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.533 -3.414 0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.725 1.134 1.250 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.753 -2.433 2.596 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.268 -0.723 3.927 1.00 0.00 H new ATOM 303 N PHE A 19 0.395 -4.961 -3.195 1.00 0.00 N ATOM 304 CA PHE A 19 0.877 -5.852 -4.246 1.00 0.00 C ATOM 305 C PHE A 19 -0.168 -6.907 -4.600 1.00 0.00 C ATOM 306 O PHE A 19 -0.695 -7.607 -3.732 1.00 0.00 O ATOM 307 CB PHE A 19 2.168 -6.491 -3.722 1.00 0.00 C ATOM 308 CG PHE A 19 2.883 -7.522 -4.581 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.465 -8.868 -4.574 1.00 0.00 C ATOM 310 CD2 PHE A 19 4.057 -7.174 -5.278 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.223 -9.847 -5.244 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.791 -8.144 -5.976 1.00 0.00 C ATOM 313 CZ PHE A 19 4.383 -9.486 -5.946 1.00 0.00 C ATOM 0 H PHE A 19 -0.064 -5.460 -2.433 1.00 0.00 H new ATOM 0 HA PHE A 19 1.068 -5.300 -5.166 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.874 -5.686 -3.518 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.937 -6.962 -2.766 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.561 -9.149 -4.054 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.396 -6.148 -5.275 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.910 -10.880 -5.218 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.669 -7.858 -6.536 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.960 -10.239 -6.462 1.00 0.00 H new ATOM 323 N ASN A 20 -0.447 -7.011 -5.896 1.00 0.00 N ATOM 324 CA ASN A 20 -1.248 -8.036 -6.528 1.00 0.00 C ATOM 325 C ASN A 20 -0.472 -9.352 -6.624 1.00 0.00 C ATOM 326 O ASN A 20 0.244 -9.591 -7.600 1.00 0.00 O ATOM 327 CB ASN A 20 -1.672 -7.536 -7.909 1.00 0.00 C ATOM 328 CG ASN A 20 -2.677 -8.487 -8.518 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.307 -9.449 -9.175 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.948 -8.256 -8.279 1.00 0.00 N ATOM 0 H ASN A 20 -0.093 -6.333 -6.571 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.136 -8.236 -5.928 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.106 -6.539 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.800 -7.451 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.659 -8.889 -8.646 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.224 -7.444 -7.727 1.00 0.00 H new ATOM 337 N HIS A 21 -0.646 -10.248 -5.650 1.00 0.00 N ATOM 338 CA HIS A 21 0.020 -11.559 -5.669 1.00 0.00 C ATOM 339 C HIS A 21 -0.615 -12.579 -6.636 1.00 0.00 C ATOM 340 O HIS A 21 -0.555 -13.783 -6.402 1.00 0.00 O ATOM 341 CB HIS A 21 0.280 -12.061 -4.241 1.00 0.00 C ATOM 342 CG HIS A 21 -0.880 -11.972 -3.292 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.846 -11.304 -2.067 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.106 -12.537 -3.480 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.063 -11.496 -1.534 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.843 -12.221 -2.360 1.00 0.00 N ATOM 0 H HIS A 21 -1.242 -10.093 -4.837 1.00 0.00 H new ATOM 0 HA HIS A 21 1.005 -11.422 -6.116 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.601 -13.101 -4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.111 -11.493 -3.823 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.433 -13.114 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.376 -11.120 -0.571 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.812 -12.489 -2.186 1.00 0.00 H new ATOM 354 N ILE A 22 -1.211 -12.087 -7.731 1.00 0.00 N ATOM 355 CA ILE A 22 -1.679 -12.875 -8.878 1.00 0.00 C ATOM 356 C ILE A 22 -0.881 -12.466 -10.143 1.00 0.00 C ATOM 357 O ILE A 22 -0.755 -13.257 -11.074 1.00 0.00 O ATOM 358 CB ILE A 22 -3.219 -12.740 -9.050 1.00 0.00 C ATOM 359 CG1 ILE A 22 -3.958 -13.070 -7.727 1.00 0.00 C ATOM 360 CG2 ILE A 22 -3.724 -13.638 -10.195 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.489 -12.968 -7.795 1.00 0.00 C ATOM 0 H ILE A 22 -1.387 -11.089 -7.846 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.492 -13.935 -8.705 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.437 -11.704 -9.309 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.690 -14.081 -7.421 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.598 -12.396 -6.950 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.804 -13.526 -10.296 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.240 -13.346 -11.127 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.486 -14.678 -9.973 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.914 -13.217 -6.823 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.774 -11.952 -8.066 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.867 -13.663 -8.545 1.00 0.00 H new ATOM 373 N THR A 23 -0.291 -11.256 -10.164 1.00 0.00 N ATOM 374 CA THR A 23 0.383 -10.660 -11.337 1.00 0.00 C ATOM 375 C THR A 23 1.708 -9.947 -11.033 1.00 0.00 C ATOM 376 O THR A 23 2.484 -9.722 -11.961 1.00 0.00 O ATOM 377 CB THR A 23 -0.522 -9.613 -12.008 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.794 -8.581 -11.084 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.851 -10.178 -12.517 1.00 0.00 C ATOM 0 H THR A 23 -0.268 -10.649 -9.345 1.00 0.00 H new ATOM 0 HA THR A 23 0.592 -11.517 -11.978 1.00 0.00 H new ATOM 0 HB THR A 23 0.021 -9.247 -12.880 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.097 -8.971 -10.238 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.433 -9.380 -12.977 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.657 -10.957 -13.255 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.410 -10.600 -11.682 1.00 0.00 H new ATOM 387 N ASN A 24 1.979 -9.609 -9.763 1.00 0.00 N ATOM 388 CA ASN A 24 3.057 -8.757 -9.234 1.00 0.00 C ATOM 389 C ASN A 24 2.777 -7.241 -9.356 1.00 0.00 C ATOM 390 O ASN A 24 3.595 -6.442 -8.880 1.00 0.00 O ATOM 391 CB ASN A 24 4.454 -9.115 -9.792 1.00 0.00 C ATOM 392 CG ASN A 24 4.799 -10.596 -9.749 1.00 0.00 C ATOM 393 OD1 ASN A 24 5.348 -11.107 -8.787 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.501 -11.317 -10.810 1.00 0.00 N ATOM 0 H ASN A 24 1.392 -9.959 -9.006 1.00 0.00 H new ATOM 0 HA ASN A 24 3.070 -8.984 -8.168 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.516 -8.772 -10.825 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.207 -8.565 -9.228 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.729 -12.311 -10.832 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.042 -10.882 -11.610 1.00 0.00 H new ATOM 401 N ALA A 25 1.640 -6.820 -9.947 1.00 0.00 N ATOM 402 CA ALA A 25 1.315 -5.392 -10.046 1.00 0.00 C ATOM 403 C ALA A 25 1.333 -4.774 -8.639 1.00 0.00 C ATOM 404 O ALA A 25 0.723 -5.310 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 -0.039 -5.220 -10.742 1.00 0.00 C ATOM 0 H ALA A 25 0.943 -7.443 -10.356 1.00 0.00 H new ATOM 0 HA ALA A 25 2.057 -4.869 -10.649 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.279 -4.159 -10.815 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.009 -5.650 -11.742 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.812 -5.728 -10.165 1.00 0.00 H new ATOM 411 N SER A 26 2.044 -3.661 -8.458 1.00 0.00 N ATOM 412 CA SER A 26 2.319 -3.119 -7.126 1.00 0.00 C ATOM 413 C SER A 26 2.439 -1.599 -7.140 1.00 0.00 C ATOM 414 O SER A 26 2.991 -1.017 -8.072 1.00 0.00 O ATOM 415 CB SER A 26 3.570 -3.795 -6.536 1.00 0.00 C ATOM 416 OG SER A 26 4.489 -4.291 -7.500 1.00 0.00 O ATOM 0 H SER A 26 2.442 -3.114 -9.221 1.00 0.00 H new ATOM 0 HA SER A 26 1.471 -3.345 -6.480 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.086 -3.078 -5.897 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.253 -4.620 -5.898 1.00 0.00 H new ATOM 0 HG SER A 26 4.105 -5.075 -7.945 1.00 0.00 H new ATOM 422 N GLN A 27 1.872 -0.966 -6.108 1.00 0.00 N ATOM 423 CA GLN A 27 1.754 0.486 -5.964 1.00 0.00 C ATOM 424 C GLN A 27 1.423 0.855 -4.510 1.00 0.00 C ATOM 425 O GLN A 27 1.013 0.013 -3.714 1.00 0.00 O ATOM 426 CB GLN A 27 0.647 1.025 -6.908 1.00 0.00 C ATOM 427 CG GLN A 27 1.192 1.842 -8.093 1.00 0.00 C ATOM 428 CD GLN A 27 1.881 3.151 -7.699 1.00 0.00 C ATOM 429 OE1 GLN A 27 1.965 3.536 -6.542 1.00 0.00 O ATOM 430 NE2 GLN A 27 2.402 3.889 -8.659 1.00 0.00 N ATOM 0 H GLN A 27 1.467 -1.472 -5.320 1.00 0.00 H new ATOM 0 HA GLN A 27 2.707 0.940 -6.233 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.068 0.185 -7.292 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.038 1.648 -6.333 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.900 1.226 -8.647 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.369 2.069 -8.770 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.340 3.581 -9.629 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.867 4.768 -8.431 1.00 0.00 H new ATOM 439 N PHE A 28 1.530 2.141 -4.179 1.00 0.00 N ATOM 440 CA PHE A 28 1.171 2.704 -2.873 1.00 0.00 C ATOM 441 C PHE A 28 -0.352 2.914 -2.695 1.00 0.00 C ATOM 442 O PHE A 28 -0.781 3.466 -1.685 1.00 0.00 O ATOM 443 CB PHE A 28 1.977 3.990 -2.658 1.00 0.00 C ATOM 444 CG PHE A 28 3.472 3.782 -2.821 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.184 3.033 -1.863 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.140 4.275 -3.957 1.00 0.00 C ATOM 447 CE1 PHE A 28 5.555 2.792 -2.034 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.513 4.027 -4.130 1.00 0.00 C ATOM 449 CZ PHE A 28 6.223 3.285 -3.168 1.00 0.00 C ATOM 0 H PHE A 28 1.879 2.844 -4.831 1.00 0.00 H new ATOM 0 HA PHE A 28 1.431 1.983 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.641 4.747 -3.367 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.775 4.377 -1.659 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.673 2.644 -0.995 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.597 4.845 -4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.099 2.226 -1.292 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.024 4.407 -5.003 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.278 3.095 -3.301 1.00 0.00 H new ATOM 459 N GLU A 29 -1.168 2.480 -3.670 1.00 0.00 N ATOM 460 CA GLU A 29 -2.635 2.453 -3.629 1.00 0.00 C ATOM 461 C GLU A 29 -3.126 1.748 -2.352 1.00 0.00 C ATOM 462 O GLU A 29 -3.013 0.533 -2.224 1.00 0.00 O ATOM 463 CB GLU A 29 -3.123 1.725 -4.900 1.00 0.00 C ATOM 464 CG GLU A 29 -4.634 1.452 -4.985 1.00 0.00 C ATOM 465 CD GLU A 29 -5.463 2.693 -5.323 1.00 0.00 C ATOM 466 OE1 GLU A 29 -5.572 3.041 -6.518 1.00 0.00 O ATOM 467 OE2 GLU A 29 -6.057 3.313 -4.403 1.00 0.00 O ATOM 0 H GLU A 29 -0.801 2.121 -4.551 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.040 3.465 -3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.832 2.317 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.598 0.773 -4.973 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.815 0.688 -5.741 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -4.975 1.046 -4.033 1.00 0.00 H new ATOM 474 N ARG A 30 -3.700 2.517 -1.422 1.00 0.00 N ATOM 475 CA ARG A 30 -4.081 2.082 -0.070 1.00 0.00 C ATOM 476 C ARG A 30 -5.587 1.749 -0.017 1.00 0.00 C ATOM 477 O ARG A 30 -6.335 2.347 -0.789 1.00 0.00 O ATOM 478 CB ARG A 30 -3.650 3.233 0.860 1.00 0.00 C ATOM 479 CG ARG A 30 -3.962 3.055 2.349 1.00 0.00 C ATOM 480 CD ARG A 30 -3.407 4.232 3.162 1.00 0.00 C ATOM 481 NE ARG A 30 -4.021 4.294 4.500 1.00 0.00 N ATOM 482 CZ ARG A 30 -5.164 4.893 4.818 1.00 0.00 C ATOM 483 NH1 ARG A 30 -5.861 5.559 3.930 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.622 4.823 6.043 1.00 0.00 N ATOM 0 H ARG A 30 -3.922 3.498 -1.594 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.593 1.159 0.244 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.575 3.377 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.131 4.149 0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.040 2.982 2.494 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.528 2.122 2.708 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.326 4.132 3.260 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.594 5.165 2.630 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.519 3.831 5.258 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.529 5.627 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.735 6.009 4.201 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.101 4.309 6.753 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.499 5.283 6.287 1.00 0.00 H new ATOM 498 N PRO A 31 -6.081 0.845 0.860 1.00 0.00 N ATOM 499 CA PRO A 31 -7.462 0.342 0.826 1.00 0.00 C ATOM 500 C PRO A 31 -8.562 1.396 0.736 1.00 0.00 C ATOM 501 O PRO A 31 -9.215 1.565 -0.298 1.00 0.00 O ATOM 502 CB PRO A 31 -7.597 -0.610 2.027 1.00 0.00 C ATOM 503 CG PRO A 31 -6.183 -1.158 2.178 1.00 0.00 C ATOM 504 CD PRO A 31 -5.298 0.018 1.772 1.00 0.00 C ATOM 0 HA PRO A 31 -7.627 -0.181 -0.116 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -7.927 -0.086 2.924 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.321 -1.403 1.837 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -5.983 -1.476 3.201 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.018 -2.024 1.537 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.993 0.591 2.647 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.387 -0.334 1.288 1.00 0.00 H new ATOM 512 N SER A 32 -8.756 2.073 1.849 1.00 0.00 N ATOM 513 CA SER A 32 -9.684 3.176 2.144 1.00 0.00 C ATOM 514 C SER A 32 -9.501 3.637 3.599 1.00 0.00 C ATOM 515 O SER A 32 -8.751 3.008 4.349 1.00 0.00 O ATOM 516 CB SER A 32 -11.140 2.742 1.904 1.00 0.00 C ATOM 517 OG SER A 32 -11.373 2.641 0.516 1.00 0.00 O ATOM 0 H SER A 32 -8.205 1.844 2.677 1.00 0.00 H new ATOM 0 HA SER A 32 -9.461 4.007 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.330 1.784 2.387 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.825 3.464 2.348 1.00 0.00 H new ATOM 0 HG SER A 32 -10.518 2.544 0.047 1.00 0.00 H new ATOM 523 N GLY A 33 -10.190 4.720 3.986 1.00 0.00 N ATOM 524 CA GLY A 33 -10.056 5.367 5.298 1.00 0.00 C ATOM 525 C GLY A 33 -8.685 6.001 5.484 1.00 0.00 C ATOM 526 O GLY A 33 -8.203 6.651 4.532 1.00 0.00 O ATOM 527 OXT GLY A 33 -8.061 5.760 6.537 1.00 0.00 O ATOM 0 H GLY A 33 -10.871 5.180 3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -10.826 6.131 5.406 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -10.225 4.631 6.084 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.940 1.389 -0.800 1.00 0.00 C HETATM 533 C2 NAG A 101 12.456 2.860 -0.789 1.00 0.00 C HETATM 534 C3 NAG A 101 11.098 2.918 -1.492 1.00 0.00 C HETATM 535 C4 NAG A 101 11.235 2.431 -2.930 1.00 0.00 C HETATM 536 C5 NAG A 101 11.690 0.971 -2.921 1.00 0.00 C HETATM 537 C6 NAG A 101 11.885 0.332 -4.295 1.00 0.00 C HETATM 538 C7 NAG A 101 13.185 4.247 1.106 1.00 0.00 C HETATM 539 C8 NAG A 101 12.885 4.708 2.540 1.00 0.00 C HETATM 540 N2 NAG A 101 12.310 3.390 0.574 1.00 0.00 N HETATM 541 O3 NAG A 101 10.589 4.273 -1.519 1.00 0.00 O HETATM 542 O4 NAG A 101 9.924 2.546 -3.494 1.00 0.00 O HETATM 543 O5 NAG A 101 12.968 0.877 -2.175 1.00 0.00 O HETATM 544 O6 NAG A 101 12.999 0.964 -4.940 1.00 0.00 O HETATM 545 O7 NAG A 101 14.168 4.645 0.492 1.00 0.00 O HETATM 0 HO6 NAG A 101 13.609 1.323 -4.262 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.374 1.790 -3.200 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.094 4.420 -2.352 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.511 3.092 1.134 1.00 0.00 H new HETATM 0 H83 NAG A 101 11.917 5.208 2.566 1.00 0.00 H new HETATM 0 H82 NAG A 101 12.865 3.843 3.204 1.00 0.00 H new HETATM 0 H81 NAG A 101 13.660 5.400 2.869 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.065 -0.738 -4.192 1.00 0.00 H new HETATM 0 H61 NAG A 101 10.984 0.448 -4.897 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.879 0.416 -2.450 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.965 3.003 -3.503 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.409 2.281 -0.938 1.00 0.00 H new HETATM 0 H2 NAG A 101 13.202 3.470 -1.299 1.00 0.00 H new