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= 1.94 K(o=2.5,f=-6.6!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 0.604 USER MOD Set 2.1: A 8 LYS NZ :NH3+ -167:sc= 2.34 (180deg=0.902) USER MOD Set 2.2: A 18 TYR OH : rot 132:sc= 1.96 USER MOD Single : A 1 LYS N :NH3+ -157:sc= 0.846 (180deg=0.261) USER MOD Single : A 1 LYS NZ :NH3+ 160:sc= 1.23 (180deg=1.14) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot -14:sc= 1.65 USER MOD Single : A 17 TYR OH : rot -67:sc= 0.0201 USER MOD Single : A 21 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.1) USER MOD Single : A 24 ASN : amide:sc= 0.325 K(o=0.32,f=-0.6) USER MOD Single : A 26 SER OG : rot 26:sc= 0.531 USER MOD Single : A 27 GLN : amide:sc= 0.814 K(o=0.81,f=-7.4!) USER MOD Single : A 32 SER OG : rot 53:sc= 0.741 USER MOD Single : A 101 NAG O3 : rot 14:sc= 1.09 USER MOD Single : A 101 NAG O4 : rot -70:sc= 1.34 USER MOD Single : A 101 NAG O6 : rot 20:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.046 3.633 -3.830 1.00 0.00 N ATOM 2 CA LYS A 1 -7.348 2.945 -3.972 1.00 0.00 C ATOM 3 C LYS A 1 -7.209 1.820 -4.990 1.00 0.00 C ATOM 4 O LYS A 1 -6.588 2.025 -6.030 1.00 0.00 O ATOM 5 CB LYS A 1 -8.465 3.946 -4.321 1.00 0.00 C ATOM 6 CG LYS A 1 -8.301 4.574 -5.720 1.00 0.00 C ATOM 7 CD LYS A 1 -8.942 5.965 -5.844 1.00 0.00 C ATOM 8 CE LYS A 1 -8.343 6.714 -7.042 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.005 7.275 -6.725 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.005 4.112 -2.908 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.277 2.936 -3.892 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.940 4.335 -4.590 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.640 2.497 -3.022 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.428 3.439 -4.268 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.480 4.739 -3.573 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.239 4.649 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.745 3.910 -6.462 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.021 5.868 -5.968 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.776 6.534 -4.929 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.261 6.036 -7.891 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.014 7.519 -7.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.491 7.468 -7.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.117 8.160 -6.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.468 6.591 -6.155 1.00 0.00 H new ATOM 25 N LEU A 2 -7.707 0.624 -4.657 1.00 0.00 N ATOM 26 CA LEU A 2 -7.453 -0.590 -5.436 1.00 0.00 C ATOM 27 C LEU A 2 -8.472 -1.708 -5.125 1.00 0.00 C ATOM 28 O LEU A 2 -9.078 -1.672 -4.051 1.00 0.00 O ATOM 29 CB LEU A 2 -5.995 -1.030 -5.171 1.00 0.00 C ATOM 30 CG LEU A 2 -5.518 -1.070 -3.697 1.00 0.00 C ATOM 31 CD1 LEU A 2 -6.039 -2.286 -2.929 1.00 0.00 C ATOM 32 CD2 LEU A 2 -3.996 -1.021 -3.695 1.00 0.00 C ATOM 0 H LEU A 2 -8.297 0.472 -3.839 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.582 -0.379 -6.498 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.861 -2.025 -5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.335 -0.358 -5.720 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.929 -0.207 -3.173 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.669 -2.255 -1.904 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.129 -2.272 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.691 -3.199 -3.413 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.632 -1.048 -2.668 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -3.604 -1.879 -4.241 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.661 -0.101 -4.175 1.00 0.00 H new ATOM 44 N PRO A 3 -8.674 -2.681 -6.037 1.00 0.00 N ATOM 45 CA PRO A 3 -9.577 -3.815 -5.838 1.00 0.00 C ATOM 46 C PRO A 3 -8.907 -5.009 -5.115 1.00 0.00 C ATOM 47 O PRO A 3 -7.676 -5.067 -5.015 1.00 0.00 O ATOM 48 CB PRO A 3 -9.997 -4.208 -7.259 1.00 0.00 C ATOM 49 CG PRO A 3 -8.733 -3.941 -8.071 1.00 0.00 C ATOM 50 CD PRO A 3 -8.158 -2.691 -7.403 1.00 0.00 C ATOM 0 HA PRO A 3 -10.414 -3.543 -5.195 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.301 -5.253 -7.316 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.838 -3.611 -7.612 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.038 -4.780 -8.025 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.957 -3.770 -9.124 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.068 -2.715 -7.407 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.459 -1.791 -7.939 1.00 0.00 H new ATOM 58 N PRO A 4 -9.702 -6.004 -4.660 1.00 0.00 N ATOM 59 CA PRO A 4 -9.218 -7.288 -4.149 1.00 0.00 C ATOM 60 C PRO A 4 -8.163 -7.961 -5.041 1.00 0.00 C ATOM 61 O PRO A 4 -8.255 -7.932 -6.267 1.00 0.00 O ATOM 62 CB PRO A 4 -10.460 -8.172 -3.994 1.00 0.00 C ATOM 63 CG PRO A 4 -11.570 -7.159 -3.733 1.00 0.00 C ATOM 64 CD PRO A 4 -11.159 -5.974 -4.604 1.00 0.00 C ATOM 0 HA PRO A 4 -8.699 -7.131 -3.203 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.652 -8.759 -4.892 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.354 -8.876 -3.169 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.548 -7.549 -4.016 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.628 -6.886 -2.679 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.590 -6.055 -5.602 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.514 -5.035 -4.179 1.00 0.00 H new ATOM 72 N GLY A 5 -7.152 -8.560 -4.402 1.00 0.00 N ATOM 73 CA GLY A 5 -5.979 -9.158 -5.049 1.00 0.00 C ATOM 74 C GLY A 5 -4.701 -8.388 -4.713 1.00 0.00 C ATOM 75 O GLY A 5 -3.656 -9.004 -4.508 1.00 0.00 O ATOM 0 H GLY A 5 -7.127 -8.645 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.875 -10.195 -4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.124 -9.170 -6.129 1.00 0.00 H new ATOM 79 N TRP A 6 -4.799 -7.054 -4.627 1.00 0.00 N ATOM 80 CA TRP A 6 -3.754 -6.165 -4.113 1.00 0.00 C ATOM 81 C TRP A 6 -3.738 -6.192 -2.579 1.00 0.00 C ATOM 82 O TRP A 6 -4.686 -5.741 -1.939 1.00 0.00 O ATOM 83 CB TRP A 6 -4.002 -4.738 -4.611 1.00 0.00 C ATOM 84 CG TRP A 6 -3.309 -4.337 -5.872 1.00 0.00 C ATOM 85 CD1 TRP A 6 -2.035 -3.899 -5.965 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.841 -4.317 -7.229 1.00 0.00 C ATOM 87 NE1 TRP A 6 -1.737 -3.613 -7.282 1.00 0.00 N ATOM 88 CE2 TRP A 6 -2.820 -3.841 -8.105 1.00 0.00 C ATOM 89 CE3 TRP A 6 -5.072 -4.686 -7.809 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -3.009 -3.744 -9.491 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -5.274 -4.589 -9.199 1.00 0.00 C ATOM 92 CH2 TRP A 6 -4.247 -4.120 -10.039 1.00 0.00 C ATOM 0 H TRP A 6 -5.635 -6.551 -4.923 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.785 -6.509 -4.476 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.075 -4.610 -4.757 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.703 -4.046 -3.824 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -1.353 -3.789 -5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.830 -3.276 -7.606 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -5.871 -5.048 -7.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.214 -3.385 -10.128 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -6.224 -4.877 -9.624 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -4.410 -4.049 -11.104 1.00 0.00 H new ATOM 103 N GLU A 7 -2.654 -6.698 -1.985 1.00 0.00 N ATOM 104 CA GLU A 7 -2.556 -6.958 -0.548 1.00 0.00 C ATOM 105 C GLU A 7 -1.413 -6.150 0.095 1.00 0.00 C ATOM 106 O GLU A 7 -0.340 -6.010 -0.496 1.00 0.00 O ATOM 107 CB GLU A 7 -2.372 -8.473 -0.373 1.00 0.00 C ATOM 108 CG GLU A 7 -2.717 -8.961 1.035 1.00 0.00 C ATOM 109 CD GLU A 7 -2.432 -10.461 1.157 1.00 0.00 C ATOM 110 OE1 GLU A 7 -1.238 -10.787 1.374 1.00 0.00 O ATOM 111 OE2 GLU A 7 -3.390 -11.250 1.029 1.00 0.00 O ATOM 0 H GLU A 7 -1.807 -6.942 -2.498 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.462 -6.634 -0.035 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.999 -8.995 -1.096 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.339 -8.736 -0.599 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.132 -8.411 1.772 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.767 -8.764 1.249 1.00 0.00 H new ATOM 118 N LYS A 8 -1.653 -5.606 1.301 1.00 0.00 N ATOM 119 CA LYS A 8 -0.749 -4.697 2.033 1.00 0.00 C ATOM 120 C LYS A 8 0.633 -5.331 2.261 1.00 0.00 C ATOM 121 O LYS A 8 0.749 -6.405 2.855 1.00 0.00 O ATOM 122 CB LYS A 8 -1.406 -4.286 3.363 1.00 0.00 C ATOM 123 CG LYS A 8 -0.646 -3.146 4.069 1.00 0.00 C ATOM 124 CD LYS A 8 -1.071 -2.973 5.538 1.00 0.00 C ATOM 125 CE LYS A 8 -2.546 -2.599 5.737 1.00 0.00 C ATOM 126 NZ LYS A 8 -2.822 -1.190 5.383 1.00 0.00 N ATOM 0 H LYS A 8 -2.515 -5.794 1.813 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.585 -3.805 1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.433 -3.972 3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.453 -5.151 4.024 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.425 -3.346 4.025 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.818 -2.213 3.533 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.870 -3.902 6.072 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.450 -2.202 5.994 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.169 -3.253 5.127 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.825 -2.771 6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.763 -0.921 5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.102 -0.576 5.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.795 -1.080 4.349 1.00 0.00 H new ATOM 140 N ARG A 9 1.690 -4.665 1.796 1.00 0.00 N ATOM 141 CA ARG A 9 3.061 -5.148 1.702 1.00 0.00 C ATOM 142 C ARG A 9 4.067 -4.072 2.148 1.00 0.00 C ATOM 143 O ARG A 9 3.714 -2.900 2.287 1.00 0.00 O ATOM 144 CB ARG A 9 3.226 -5.514 0.217 1.00 0.00 C ATOM 145 CG ARG A 9 4.089 -6.741 -0.045 1.00 0.00 C ATOM 146 CD ARG A 9 3.374 -8.110 0.016 1.00 0.00 C ATOM 147 NE ARG A 9 2.335 -8.202 1.058 1.00 0.00 N ATOM 148 CZ ARG A 9 1.374 -9.105 1.189 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.178 -10.124 0.391 1.00 0.00 N ATOM 150 NH2 ARG A 9 0.520 -8.989 2.163 1.00 0.00 N ATOM 0 H ARG A 9 1.601 -3.709 1.452 1.00 0.00 H new ATOM 0 HA ARG A 9 3.254 -5.998 2.357 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.239 -5.683 -0.213 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.661 -4.663 -0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.542 -6.636 -1.031 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.902 -6.748 0.681 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.920 -8.314 -0.954 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.117 -8.888 0.190 1.00 0.00 H new ATOM 0 HE ARG A 9 2.359 -7.474 1.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.793 -10.271 -0.409 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.410 -10.771 0.569 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.594 -8.209 2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.224 -9.678 2.274 1.00 0.00 H new ATOM 164 N MET A 10 5.330 -4.461 2.356 1.00 0.00 N ATOM 165 CA MET A 10 6.339 -3.602 2.985 1.00 0.00 C ATOM 166 C MET A 10 7.754 -4.001 2.551 1.00 0.00 C ATOM 167 O MET A 10 8.113 -5.177 2.559 1.00 0.00 O ATOM 168 CB MET A 10 6.162 -3.697 4.513 1.00 0.00 C ATOM 169 CG MET A 10 7.119 -2.812 5.320 1.00 0.00 C ATOM 170 SD MET A 10 8.697 -3.600 5.744 1.00 0.00 S ATOM 171 CE MET A 10 9.452 -2.268 6.711 1.00 0.00 C ATOM 0 H MET A 10 5.681 -5.382 2.092 1.00 0.00 H new ATOM 0 HA MET A 10 6.202 -2.569 2.667 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.137 -3.426 4.765 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.301 -4.734 4.818 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.322 -1.905 4.751 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.622 -2.506 6.240 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.437 -2.582 7.055 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.551 -1.378 6.089 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.822 -2.041 7.571 1.00 0.00 H new ATOM 181 N PHE A 11 8.531 -3.005 2.119 1.00 0.00 N ATOM 182 CA PHE A 11 9.946 -3.109 1.780 1.00 0.00 C ATOM 183 C PHE A 11 10.797 -2.880 3.032 1.00 0.00 C ATOM 184 O PHE A 11 10.610 -1.870 3.714 1.00 0.00 O ATOM 185 CB PHE A 11 10.306 -2.044 0.735 1.00 0.00 C ATOM 186 CG PHE A 11 9.684 -2.243 -0.631 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.101 -3.327 -1.430 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.744 -1.322 -1.136 1.00 0.00 C ATOM 189 CE1 PHE A 11 9.580 -3.493 -2.726 1.00 0.00 C ATOM 190 CE2 PHE A 11 8.233 -1.487 -2.436 1.00 0.00 C ATOM 191 CZ PHE A 11 8.648 -2.570 -3.228 1.00 0.00 C ATOM 0 H PHE A 11 8.170 -2.060 1.991 1.00 0.00 H new ATOM 0 HA PHE A 11 10.141 -4.103 1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.004 -1.068 1.115 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.390 -2.020 0.623 1.00 0.00 H new ATOM 0 HD1 PHE A 11 10.823 -4.032 -1.046 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.417 -0.492 -0.527 1.00 0.00 H new ATOM 0 HE1 PHE A 11 9.896 -4.328 -3.334 1.00 0.00 H new ATOM 0 HE2 PHE A 11 7.518 -0.778 -2.827 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.250 -2.693 -4.224 1.00 0.00 H new ATOM 201 N ALA A 12 11.802 -3.738 3.269 1.00 0.00 N ATOM 202 CA ALA A 12 12.794 -3.574 4.346 1.00 0.00 C ATOM 203 C ALA A 12 13.547 -2.225 4.297 1.00 0.00 C ATOM 204 O ALA A 12 14.075 -1.769 5.304 1.00 0.00 O ATOM 205 CB ALA A 12 13.766 -4.758 4.296 1.00 0.00 C ATOM 0 H ALA A 12 11.951 -4.578 2.710 1.00 0.00 H new ATOM 0 HA ALA A 12 12.259 -3.561 5.296 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.508 -4.653 5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.215 -5.688 4.437 1.00 0.00 H new ATOM 0 HB3 ALA A 12 14.267 -4.777 3.328 1.00 0.00 H new ATOM 211 N ASN A 13 13.533 -1.569 3.131 1.00 0.00 N ATOM 212 CA ASN A 13 13.976 -0.197 2.866 1.00 0.00 C ATOM 213 C ASN A 13 13.146 0.861 3.641 1.00 0.00 C ATOM 214 O ASN A 13 13.494 2.036 3.648 1.00 0.00 O ATOM 215 CB ASN A 13 13.820 -0.036 1.341 1.00 0.00 C ATOM 216 CG ASN A 13 14.268 1.307 0.757 1.00 0.00 C ATOM 217 OD1 ASN A 13 15.237 1.895 1.208 1.00 0.00 O ATOM 218 ND2 ASN A 13 13.646 1.822 -0.300 1.00 0.00 N ATOM 0 H ASN A 13 13.185 -2.019 2.284 1.00 0.00 H new ATOM 0 HA ASN A 13 15.000 -0.034 3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.386 -0.829 0.852 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.772 -0.189 1.085 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.982 2.691 -0.716 1.00 0.00 H new ATOM 224 N GLY A 14 12.036 0.459 4.276 1.00 0.00 N ATOM 225 CA GLY A 14 11.106 1.337 4.979 1.00 0.00 C ATOM 226 C GLY A 14 10.092 1.942 4.014 1.00 0.00 C ATOM 227 O GLY A 14 10.060 3.156 3.820 1.00 0.00 O ATOM 0 H GLY A 14 11.757 -0.521 4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.585 0.775 5.755 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.658 2.133 5.478 1.00 0.00 H new ATOM 231 N THR A 15 9.293 1.117 3.321 1.00 0.00 N ATOM 232 CA THR A 15 8.286 1.633 2.378 1.00 0.00 C ATOM 233 C THR A 15 7.121 0.655 2.254 1.00 0.00 C ATOM 234 O THR A 15 7.330 -0.500 1.891 1.00 0.00 O ATOM 235 CB THR A 15 8.941 1.934 1.019 1.00 0.00 C ATOM 236 OG1 THR A 15 9.921 2.935 1.190 1.00 0.00 O ATOM 237 CG2 THR A 15 7.956 2.448 -0.032 1.00 0.00 C ATOM 0 H THR A 15 9.322 0.100 3.393 1.00 0.00 H new ATOM 0 HA THR A 15 7.879 2.569 2.760 1.00 0.00 H new ATOM 0 HB THR A 15 9.358 0.991 0.667 1.00 0.00 H new ATOM 0 HG1 THR A 15 9.805 3.360 2.065 1.00 0.00 H new ATOM 0 HG21 THR A 15 8.486 2.639 -0.965 1.00 0.00 H new ATOM 0 HG22 THR A 15 7.182 1.700 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 15 7.497 3.372 0.320 1.00 0.00 H new ATOM 245 N VAL A 16 5.899 1.115 2.549 1.00 0.00 N ATOM 246 CA VAL A 16 4.672 0.310 2.452 1.00 0.00 C ATOM 247 C VAL A 16 3.999 0.538 1.100 1.00 0.00 C ATOM 248 O VAL A 16 4.009 1.638 0.549 1.00 0.00 O ATOM 249 CB VAL A 16 3.725 0.615 3.636 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.260 0.196 3.425 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.229 -0.137 4.874 1.00 0.00 C ATOM 0 H VAL A 16 5.731 2.070 2.866 1.00 0.00 H new ATOM 0 HA VAL A 16 4.931 -0.747 2.515 1.00 0.00 H new ATOM 0 HB VAL A 16 3.738 1.700 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.677 0.452 4.310 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.853 0.718 2.559 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.210 -0.880 3.256 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.570 0.069 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.236 -1.208 4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.240 0.193 5.114 1.00 0.00 H new ATOM 261 N TYR A 17 3.423 -0.539 0.571 1.00 0.00 N ATOM 262 CA TYR A 17 2.764 -0.612 -0.729 1.00 0.00 C ATOM 263 C TYR A 17 1.701 -1.712 -0.695 1.00 0.00 C ATOM 264 O TYR A 17 1.509 -2.369 0.321 1.00 0.00 O ATOM 265 CB TYR A 17 3.814 -0.884 -1.825 1.00 0.00 C ATOM 266 CG TYR A 17 4.575 -2.195 -1.724 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.609 -2.309 -0.777 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.318 -3.263 -2.610 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.400 -3.467 -0.721 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.133 -4.412 -2.580 1.00 0.00 C ATOM 271 CZ TYR A 17 6.183 -4.511 -1.642 1.00 0.00 C ATOM 272 OH TYR A 17 6.969 -5.620 -1.612 1.00 0.00 O ATOM 0 H TYR A 17 3.403 -1.431 1.065 1.00 0.00 H new ATOM 0 HA TYR A 17 2.274 0.335 -0.956 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.313 -0.854 -2.793 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.537 -0.068 -1.815 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.796 -1.499 -0.088 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.498 -3.200 -3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.174 -3.558 0.027 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.954 -5.218 -3.276 1.00 0.00 H new ATOM 0 HH TYR A 17 7.881 -5.382 -1.880 1.00 0.00 H new ATOM 282 N TYR A 18 1.007 -1.930 -1.806 1.00 0.00 N ATOM 283 CA TYR A 18 0.103 -3.054 -2.016 1.00 0.00 C ATOM 284 C TYR A 18 0.578 -3.874 -3.204 1.00 0.00 C ATOM 285 O TYR A 18 0.993 -3.324 -4.225 1.00 0.00 O ATOM 286 CB TYR A 18 -1.329 -2.565 -2.231 1.00 0.00 C ATOM 287 CG TYR A 18 -1.921 -1.956 -0.981 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.376 -0.767 -0.476 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.973 -2.593 -0.297 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.747 -0.304 0.787 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.439 -2.057 0.917 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.790 -0.940 1.491 1.00 0.00 C ATOM 293 OH TYR A 18 -3.182 -0.447 2.695 1.00 0.00 O ATOM 0 H TYR A 18 1.060 -1.308 -2.613 1.00 0.00 H new ATOM 0 HA TYR A 18 0.108 -3.684 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.342 -1.827 -3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.951 -3.399 -2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.666 -0.207 -1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.420 -3.489 -0.702 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.236 0.541 1.225 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.292 -2.499 1.410 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.159 -0.372 2.715 1.00 0.00 H new ATOM 303 N PHE A 19 0.483 -5.193 -3.083 1.00 0.00 N ATOM 304 CA PHE A 19 1.017 -6.139 -4.049 1.00 0.00 C ATOM 305 C PHE A 19 -0.090 -7.057 -4.554 1.00 0.00 C ATOM 306 O PHE A 19 -0.699 -7.786 -3.772 1.00 0.00 O ATOM 307 CB PHE A 19 2.135 -6.920 -3.365 1.00 0.00 C ATOM 308 CG PHE A 19 2.860 -7.883 -4.277 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.818 -7.401 -5.187 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.576 -9.260 -4.214 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.520 -8.304 -6.004 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.274 -10.162 -5.034 1.00 0.00 C ATOM 313 CZ PHE A 19 4.257 -9.683 -5.919 1.00 0.00 C ATOM 0 H PHE A 19 0.022 -5.642 -2.292 1.00 0.00 H new ATOM 0 HA PHE A 19 1.419 -5.622 -4.920 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.856 -6.215 -2.951 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.715 -7.476 -2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.013 -6.341 -5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.820 -9.624 -3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.262 -7.938 -6.698 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.057 -11.219 -4.985 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.811 -10.376 -6.535 1.00 0.00 H new ATOM 323 N ASN A 20 -0.378 -6.991 -5.855 1.00 0.00 N ATOM 324 CA ASN A 20 -1.306 -7.885 -6.526 1.00 0.00 C ATOM 325 C ASN A 20 -0.695 -9.285 -6.637 1.00 0.00 C ATOM 326 O ASN A 20 -0.014 -9.593 -7.615 1.00 0.00 O ATOM 327 CB ASN A 20 -1.687 -7.292 -7.887 1.00 0.00 C ATOM 328 CG ASN A 20 -2.791 -8.082 -8.561 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.575 -9.207 -8.993 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.980 -7.533 -8.699 1.00 0.00 N ATOM 0 H ASN A 20 0.038 -6.299 -6.478 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.223 -7.987 -5.946 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.009 -6.259 -7.755 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.809 -7.272 -8.533 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.727 -8.045 -9.168 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.154 -6.595 -8.337 1.00 0.00 H new ATOM 337 N HIS A 21 -0.937 -10.156 -5.654 1.00 0.00 N ATOM 338 CA HIS A 21 -0.356 -11.507 -5.660 1.00 0.00 C ATOM 339 C HIS A 21 -0.979 -12.460 -6.701 1.00 0.00 C ATOM 340 O HIS A 21 -0.656 -13.644 -6.706 1.00 0.00 O ATOM 341 CB HIS A 21 -0.347 -12.084 -4.238 1.00 0.00 C ATOM 342 CG HIS A 21 -1.692 -12.144 -3.571 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.077 -11.324 -2.517 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.699 -13.017 -3.861 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.311 -11.722 -2.180 1.00 0.00 C ATOM 346 NE2 HIS A 21 -3.715 -12.733 -2.973 1.00 0.00 N ATOM 0 H HIS A 21 -1.527 -9.955 -4.847 1.00 0.00 H new ATOM 0 HA HIS A 21 0.677 -11.409 -5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.070 -13.090 -4.273 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.321 -11.483 -3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.700 -13.776 -4.629 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.900 -11.292 -1.383 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.617 -13.207 -2.925 1.00 0.00 H new ATOM 354 N ILE A 22 -1.842 -11.956 -7.596 1.00 0.00 N ATOM 355 CA ILE A 22 -2.359 -12.686 -8.763 1.00 0.00 C ATOM 356 C ILE A 22 -1.492 -12.394 -10.011 1.00 0.00 C ATOM 357 O ILE A 22 -1.476 -13.189 -10.949 1.00 0.00 O ATOM 358 CB ILE A 22 -3.861 -12.339 -8.980 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.679 -12.471 -7.666 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.478 -13.227 -10.079 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.147 -12.037 -7.770 1.00 0.00 C ATOM 0 H ILE A 22 -2.208 -11.007 -7.526 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.296 -13.759 -8.583 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.906 -11.298 -9.301 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.645 -13.510 -7.337 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.194 -11.876 -6.892 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.528 -12.965 -10.212 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.944 -13.070 -11.016 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.399 -14.274 -9.787 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.634 -12.166 -6.803 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.197 -10.989 -8.064 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.655 -12.648 -8.516 1.00 0.00 H new ATOM 373 N THR A 23 -0.744 -11.277 -10.028 1.00 0.00 N ATOM 374 CA THR A 23 -0.028 -10.770 -11.220 1.00 0.00 C ATOM 375 C THR A 23 1.389 -10.241 -10.961 1.00 0.00 C ATOM 376 O THR A 23 2.168 -10.138 -11.907 1.00 0.00 O ATOM 377 CB THR A 23 -0.803 -9.611 -11.865 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.920 -8.566 -10.926 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.204 -9.992 -12.348 1.00 0.00 C ATOM 0 H THR A 23 -0.616 -10.690 -9.204 1.00 0.00 H new ATOM 0 HA THR A 23 0.047 -11.647 -11.863 1.00 0.00 H new ATOM 0 HB THR A 23 -0.237 -9.311 -12.747 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.222 -8.930 -10.068 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.686 -9.120 -12.791 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.129 -10.783 -13.094 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.797 -10.344 -11.504 1.00 0.00 H new ATOM 387 N ASN A 24 1.727 -9.932 -9.702 1.00 0.00 N ATOM 388 CA ASN A 24 2.913 -9.230 -9.193 1.00 0.00 C ATOM 389 C ASN A 24 2.834 -7.691 -9.323 1.00 0.00 C ATOM 390 O ASN A 24 3.794 -7.012 -8.959 1.00 0.00 O ATOM 391 CB ASN A 24 4.239 -9.783 -9.765 1.00 0.00 C ATOM 392 CG ASN A 24 4.371 -11.296 -9.694 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.846 -11.857 -8.720 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.966 -11.989 -10.739 1.00 0.00 N ATOM 0 H ASN A 24 1.110 -10.196 -8.933 1.00 0.00 H new ATOM 0 HA ASN A 24 2.914 -9.443 -8.124 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.330 -9.471 -10.805 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.070 -9.332 -9.223 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.048 -13.006 -10.740 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.571 -11.509 -11.547 1.00 0.00 H new ATOM 401 N ALA A 25 1.727 -7.113 -9.819 1.00 0.00 N ATOM 402 CA ALA A 25 1.615 -5.655 -9.957 1.00 0.00 C ATOM 403 C ALA A 25 1.594 -4.941 -8.587 1.00 0.00 C ATOM 404 O ALA A 25 0.791 -5.278 -7.718 1.00 0.00 O ATOM 405 CB ALA A 25 0.359 -5.330 -10.775 1.00 0.00 C ATOM 0 H ALA A 25 0.904 -7.630 -10.128 1.00 0.00 H new ATOM 0 HA ALA A 25 2.497 -5.283 -10.479 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.265 -4.250 -10.884 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.438 -5.789 -11.761 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.520 -5.720 -10.262 1.00 0.00 H new ATOM 411 N SER A 26 2.429 -3.913 -8.396 1.00 0.00 N ATOM 412 CA SER A 26 2.585 -3.208 -7.115 1.00 0.00 C ATOM 413 C SER A 26 2.064 -1.767 -7.179 1.00 0.00 C ATOM 414 O SER A 26 2.503 -1.004 -8.041 1.00 0.00 O ATOM 415 CB SER A 26 4.058 -3.211 -6.702 1.00 0.00 C ATOM 416 OG SER A 26 4.811 -2.473 -7.646 1.00 0.00 O ATOM 0 H SER A 26 3.024 -3.541 -9.136 1.00 0.00 H new ATOM 0 HA SER A 26 1.988 -3.737 -6.372 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.170 -2.775 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.429 -4.234 -6.644 1.00 0.00 H new ATOM 0 HG SER A 26 4.234 -1.808 -8.077 1.00 0.00 H new ATOM 422 N GLN A 27 1.186 -1.388 -6.246 1.00 0.00 N ATOM 423 CA GLN A 27 0.540 -0.074 -6.155 1.00 0.00 C ATOM 424 C GLN A 27 0.837 0.568 -4.793 1.00 0.00 C ATOM 425 O GLN A 27 0.554 -0.023 -3.754 1.00 0.00 O ATOM 426 CB GLN A 27 -0.974 -0.255 -6.394 1.00 0.00 C ATOM 427 CG GLN A 27 -1.837 0.996 -6.152 1.00 0.00 C ATOM 428 CD GLN A 27 -1.421 2.199 -6.995 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.469 2.901 -6.680 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.116 2.488 -8.077 1.00 0.00 N ATOM 0 H GLN A 27 0.892 -2.017 -5.499 1.00 0.00 H new ATOM 0 HA GLN A 27 0.934 0.600 -6.915 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.125 -0.586 -7.422 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.334 -1.054 -5.746 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.878 0.756 -6.366 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.783 1.266 -5.097 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.910 1.906 -8.344 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.860 3.294 -8.648 1.00 0.00 H new ATOM 439 N PHE A 28 1.391 1.783 -4.787 1.00 0.00 N ATOM 440 CA PHE A 28 1.631 2.546 -3.559 1.00 0.00 C ATOM 441 C PHE A 28 0.372 3.264 -3.044 1.00 0.00 C ATOM 442 O PHE A 28 0.231 3.448 -1.835 1.00 0.00 O ATOM 443 CB PHE A 28 2.759 3.556 -3.801 1.00 0.00 C ATOM 444 CG PHE A 28 4.101 2.905 -4.067 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.825 2.341 -2.998 1.00 0.00 C ATOM 446 CD2 PHE A 28 4.617 2.833 -5.375 1.00 0.00 C ATOM 447 CE1 PHE A 28 6.054 1.707 -3.237 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.852 2.203 -5.611 1.00 0.00 C ATOM 449 CZ PHE A 28 6.572 1.641 -4.542 1.00 0.00 C ATOM 0 H PHE A 28 1.686 2.267 -5.635 1.00 0.00 H new ATOM 0 HA PHE A 28 1.920 1.837 -2.784 1.00 0.00 H new ATOM 0 HB2 PHE A 28 2.495 4.188 -4.649 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.846 4.208 -2.932 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.434 2.397 -1.993 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.064 3.262 -6.198 1.00 0.00 H new ATOM 0 HE1 PHE A 28 6.603 1.269 -2.417 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.248 2.151 -6.614 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.522 1.159 -4.723 1.00 0.00 H new ATOM 459 N GLU A 29 -0.546 3.679 -3.931 1.00 0.00 N ATOM 460 CA GLU A 29 -1.718 4.458 -3.519 1.00 0.00 C ATOM 461 C GLU A 29 -2.747 3.509 -2.864 1.00 0.00 C ATOM 462 O GLU A 29 -3.442 2.736 -3.531 1.00 0.00 O ATOM 463 CB GLU A 29 -2.235 5.206 -4.768 1.00 0.00 C ATOM 464 CG GLU A 29 -3.064 6.464 -4.481 1.00 0.00 C ATOM 465 CD GLU A 29 -4.528 6.137 -4.210 1.00 0.00 C ATOM 466 OE1 GLU A 29 -5.299 5.939 -5.178 1.00 0.00 O ATOM 467 OE2 GLU A 29 -4.903 6.007 -3.024 1.00 0.00 O ATOM 0 H GLU A 29 -0.498 3.488 -4.932 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.489 5.209 -2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.380 5.487 -5.383 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.841 4.518 -5.358 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.644 6.986 -3.621 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.996 7.144 -5.330 1.00 0.00 H new ATOM 474 N ARG A 30 -2.901 3.638 -1.538 1.00 0.00 N ATOM 475 CA ARG A 30 -3.654 2.699 -0.689 1.00 0.00 C ATOM 476 C ARG A 30 -5.186 2.834 -0.743 1.00 0.00 C ATOM 477 O ARG A 30 -5.680 3.923 -1.045 1.00 0.00 O ATOM 478 CB ARG A 30 -3.127 2.802 0.757 1.00 0.00 C ATOM 479 CG ARG A 30 -3.614 3.963 1.640 1.00 0.00 C ATOM 480 CD ARG A 30 -3.165 5.366 1.216 1.00 0.00 C ATOM 481 NE ARG A 30 -4.034 5.958 0.179 1.00 0.00 N ATOM 482 CZ ARG A 30 -4.404 7.229 0.076 1.00 0.00 C ATOM 483 NH1 ARG A 30 -4.077 8.134 0.970 1.00 0.00 N ATOM 484 NH2 ARG A 30 -5.109 7.621 -0.951 1.00 0.00 N ATOM 0 H ARG A 30 -2.497 4.414 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 30 -3.475 1.705 -1.098 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.377 1.872 1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.039 2.857 0.709 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.704 3.943 1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.271 3.786 2.659 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.154 6.018 2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.142 5.317 0.842 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.388 5.322 -0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.518 7.871 1.781 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.382 9.100 0.853 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.375 6.951 -1.673 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.394 8.597 -1.031 1.00 0.00 H new ATOM 498 N PRO A 31 -5.953 1.763 -0.458 1.00 0.00 N ATOM 499 CA PRO A 31 -7.402 1.810 -0.266 1.00 0.00 C ATOM 500 C PRO A 31 -7.738 2.209 1.186 1.00 0.00 C ATOM 501 O PRO A 31 -6.848 2.489 1.991 1.00 0.00 O ATOM 502 CB PRO A 31 -7.848 0.370 -0.552 1.00 0.00 C ATOM 503 CG PRO A 31 -6.729 -0.440 0.100 1.00 0.00 C ATOM 504 CD PRO A 31 -5.485 0.410 -0.167 1.00 0.00 C ATOM 0 HA PRO A 31 -7.897 2.541 -0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.821 0.149 -0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.927 0.171 -1.621 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -6.901 -0.579 1.167 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -6.641 -1.433 -0.340 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -4.822 0.408 0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -4.916 0.009 -1.006 1.00 0.00 H new ATOM 512 N SER A 32 -9.026 2.199 1.548 1.00 0.00 N ATOM 513 CA SER A 32 -9.470 2.337 2.939 1.00 0.00 C ATOM 514 C SER A 32 -9.223 1.015 3.700 1.00 0.00 C ATOM 515 O SER A 32 -10.173 0.318 4.063 1.00 0.00 O ATOM 516 CB SER A 32 -10.949 2.748 2.964 1.00 0.00 C ATOM 517 OG SER A 32 -11.737 1.718 2.405 1.00 0.00 O ATOM 0 H SER A 32 -9.792 2.095 0.882 1.00 0.00 H new ATOM 0 HA SER A 32 -8.897 3.117 3.442 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.265 2.946 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.090 3.672 2.403 1.00 0.00 H new ATOM 0 HG SER A 32 -11.535 0.871 2.855 1.00 0.00 H new ATOM 523 N GLY A 33 -7.945 0.646 3.866 1.00 0.00 N ATOM 524 CA GLY A 33 -7.505 -0.638 4.427 1.00 0.00 C ATOM 525 C GLY A 33 -5.990 -0.779 4.459 1.00 0.00 C ATOM 526 O GLY A 33 -5.384 -1.037 3.394 1.00 0.00 O ATOM 527 OXT GLY A 33 -5.411 -0.628 5.553 1.00 0.00 O ATOM 0 H GLY A 33 -7.166 1.251 3.606 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.896 -0.740 5.439 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.929 -1.451 3.838 1.00 0.00 H new TER 531 GLY A 33 HETATM 532 C1 NAG A 101 12.544 1.215 -1.036 1.00 0.00 C HETATM 533 C2 NAG A 101 11.848 2.196 -2.005 1.00 0.00 C HETATM 534 C3 NAG A 101 10.806 1.397 -2.807 1.00 0.00 C HETATM 535 C4 NAG A 101 11.542 0.343 -3.627 1.00 0.00 C HETATM 536 C5 NAG A 101 12.235 -0.648 -2.692 1.00 0.00 C HETATM 537 C6 NAG A 101 13.045 -1.724 -3.415 1.00 0.00 C HETATM 538 C7 NAG A 101 10.870 4.445 -1.869 1.00 0.00 C HETATM 539 C8 NAG A 101 10.331 5.556 -0.955 1.00 0.00 C HETATM 540 N2 NAG A 101 11.235 3.309 -1.278 1.00 0.00 N HETATM 541 O3 NAG A 101 10.071 2.230 -3.741 1.00 0.00 O HETATM 542 O4 NAG A 101 10.539 -0.314 -4.404 1.00 0.00 O HETATM 543 O5 NAG A 101 13.150 0.113 -1.802 1.00 0.00 O HETATM 544 O6 NAG A 101 14.292 -1.138 -3.813 1.00 0.00 O HETATM 545 O7 NAG A 101 10.939 4.572 -3.090 1.00 0.00 O HETATM 0 HO6 NAG A 101 14.461 -0.335 -3.278 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.971 -0.854 -3.816 1.00 0.00 H new HETATM 0 HO3 NAG A 101 10.529 3.090 -3.843 1.00 0.00 H new HETATM 0 HN2 NAG A 101 11.081 3.210 -0.275 1.00 0.00 H new HETATM 0 H83 NAG A 101 9.445 5.198 -0.430 1.00 0.00 H new HETATM 0 H82 NAG A 101 11.096 5.833 -0.229 1.00 0.00 H new HETATM 0 H81 NAG A 101 10.069 6.427 -1.556 1.00 0.00 H new HETATM 0 H62 NAG A 101 13.216 -2.579 -2.760 1.00 0.00 H new HETATM 0 H61 NAG A 101 12.501 -2.092 -4.285 1.00 0.00 H new HETATM 0 H5 NAG A 101 11.450 -1.166 -2.141 1.00 0.00 H new HETATM 0 H4 NAG A 101 12.311 0.781 -4.264 1.00 0.00 H new HETATM 0 H3 NAG A 101 10.102 0.964 -2.096 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.575 2.640 -2.684 1.00 0.00 H new