USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 284 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 14 ASNHD21 : A 14 ASN ND2 : A 101 NAG C1 :(H bumps) USER MOD Set 1.1: A 19 TYR OH : rot 30:sc= 1.02 USER MOD Set 1.2: A 33 SER OG : rot -116:sc= 1.35 USER MOD Single : A 1 LYS N :NH3+ -162:sc= 1.27 (180deg=1.13) USER MOD Single : A 1 LYS NZ :NH3+ -133:sc= 3.54 (180deg=0.634) USER MOD Single : A 8 LYS NZ :NH3+ 136:sc= 2.11 (180deg=-0.837) USER MOD Single : A 10 MET CE :methyl 158:sc= 0 (180deg=-0.245) USER MOD Single : A 13 SER OG : rot -34:sc= 0.936 USER MOD Single : A 16 THR OG1 : rot -50:sc= -0.447 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.344 K(o=0.34,f=-7.7!) USER MOD Single : A 22 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.33) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00269 USER MOD Single : A 25 ASN : amide:sc= 0.277 X(o=0.28,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 1.13 K(o=1.1,f=-1.5!) USER MOD Single : A 101 NAG O3 : rot 148:sc= 0.0358 USER MOD Single : A 101 NAG O4 : rot -166:sc= 1.27 USER MOD Single : A 101 NAG O6 : rot -55:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.878 4.181 1.510 1.00 0.00 N ATOM 2 CA LYS A 1 -10.960 4.304 0.036 1.00 0.00 C ATOM 3 C LYS A 1 -11.029 2.915 -0.604 1.00 0.00 C ATOM 4 O LYS A 1 -12.133 2.397 -0.704 1.00 0.00 O ATOM 5 CB LYS A 1 -9.875 5.211 -0.589 1.00 0.00 C ATOM 6 CG LYS A 1 -9.730 6.583 0.091 1.00 0.00 C ATOM 7 CD LYS A 1 -9.214 7.681 -0.856 1.00 0.00 C ATOM 8 CE LYS A 1 -7.898 7.392 -1.598 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.721 7.429 -0.706 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.135 5.088 1.949 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.534 3.441 1.834 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.907 3.927 1.784 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.888 4.830 -0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.916 4.694 -0.546 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.108 5.363 -1.643 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.697 6.885 0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.047 6.492 0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.987 7.880 -1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.085 8.596 -0.278 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.960 6.412 -2.071 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.767 8.123 -2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.968 7.995 -1.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -6.988 7.857 0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.377 6.461 -0.545 1.00 0.00 H new ATOM 25 N LEU A 2 -9.900 2.313 -1.009 1.00 0.00 N ATOM 26 CA LEU A 2 -9.872 0.956 -1.565 1.00 0.00 C ATOM 27 C LEU A 2 -10.099 -0.115 -0.458 1.00 0.00 C ATOM 28 O LEU A 2 -10.042 0.209 0.730 1.00 0.00 O ATOM 29 CB LEU A 2 -8.666 0.686 -2.492 1.00 0.00 C ATOM 30 CG LEU A 2 -8.364 1.670 -3.647 1.00 0.00 C ATOM 31 CD1 LEU A 2 -8.010 3.108 -3.268 1.00 0.00 C ATOM 32 CD2 LEU A 2 -7.248 1.087 -4.519 1.00 0.00 C ATOM 0 H LEU A 2 -8.982 2.755 -0.959 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.722 0.870 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.776 0.634 -1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.805 -0.302 -2.931 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.313 1.764 -4.174 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.823 3.687 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.838 3.553 -2.717 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.116 3.110 -2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.028 1.774 -5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.352 0.943 -3.915 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.568 0.128 -4.927 1.00 0.00 H new ATOM 44 N PRO A 3 -10.400 -1.373 -0.836 1.00 0.00 N ATOM 45 CA PRO A 3 -10.852 -2.458 0.032 1.00 0.00 C ATOM 46 C PRO A 3 -9.942 -2.939 1.179 1.00 0.00 C ATOM 47 O PRO A 3 -8.706 -2.820 1.117 1.00 0.00 O ATOM 48 CB PRO A 3 -10.994 -3.656 -0.921 1.00 0.00 C ATOM 49 CG PRO A 3 -11.339 -3.034 -2.261 1.00 0.00 C ATOM 50 CD PRO A 3 -10.389 -1.853 -2.203 1.00 0.00 C ATOM 0 HA PRO A 3 -11.735 -2.077 0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.070 -4.231 -0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.775 -4.339 -0.587 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.139 -3.699 -3.101 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.385 -2.734 -2.333 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -9.383 -2.151 -2.500 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.705 -1.069 -2.891 1.00 0.00 H new ATOM 58 N PRO A 4 -10.559 -3.619 2.175 1.00 0.00 N ATOM 59 CA PRO A 4 -9.837 -4.351 3.206 1.00 0.00 C ATOM 60 C PRO A 4 -8.951 -5.367 2.475 1.00 0.00 C ATOM 61 O PRO A 4 -9.351 -5.964 1.473 1.00 0.00 O ATOM 62 CB PRO A 4 -10.882 -4.986 4.129 1.00 0.00 C ATOM 63 CG PRO A 4 -12.133 -5.051 3.259 1.00 0.00 C ATOM 64 CD PRO A 4 -11.994 -3.823 2.363 1.00 0.00 C ATOM 0 HA PRO A 4 -9.192 -3.734 3.832 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.573 -5.977 4.463 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.046 -4.385 5.023 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.173 -5.972 2.678 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -13.043 -5.013 3.858 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -12.494 -3.979 1.407 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -12.455 -2.950 2.825 1.00 0.00 H new ATOM 72 N GLY A 5 -7.733 -5.549 2.975 1.00 0.00 N ATOM 73 CA GLY A 5 -6.687 -6.285 2.278 1.00 0.00 C ATOM 74 C GLY A 5 -5.581 -5.331 1.830 1.00 0.00 C ATOM 75 O GLY A 5 -4.423 -5.730 1.946 1.00 0.00 O ATOM 0 H GLY A 5 -7.443 -5.186 3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.273 -7.052 2.933 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -7.108 -6.798 1.413 1.00 0.00 H new ATOM 79 N TRP A 6 -5.858 -4.078 1.402 1.00 0.00 N ATOM 80 CA TRP A 6 -4.735 -3.150 1.210 1.00 0.00 C ATOM 81 C TRP A 6 -4.088 -2.714 2.532 1.00 0.00 C ATOM 82 O TRP A 6 -4.775 -2.337 3.479 1.00 0.00 O ATOM 83 CB TRP A 6 -5.199 -1.933 0.450 1.00 0.00 C ATOM 84 CG TRP A 6 -5.643 -2.193 -0.953 1.00 0.00 C ATOM 85 CD1 TRP A 6 -6.899 -2.066 -1.425 1.00 0.00 C ATOM 86 CD2 TRP A 6 -4.794 -2.262 -2.125 1.00 0.00 C ATOM 87 NE1 TRP A 6 -6.886 -2.151 -2.802 1.00 0.00 N ATOM 88 CE2 TRP A 6 -5.607 -2.252 -3.294 1.00 0.00 C ATOM 89 CE3 TRP A 6 -3.406 -2.204 -2.304 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -5.068 -2.251 -4.588 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -2.857 -2.180 -3.589 1.00 0.00 C ATOM 92 CH2 TRP A 6 -3.672 -2.222 -4.735 1.00 0.00 C ATOM 0 H TRP A 6 -6.786 -3.709 1.196 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.976 -3.686 0.641 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.023 -1.475 0.997 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.387 -1.206 0.429 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.781 -1.920 -0.818 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -7.724 -2.140 -3.384 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.755 -2.178 -1.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -5.713 -2.272 -5.454 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.784 -2.128 -3.705 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.228 -2.232 -5.719 1.00 0.00 H new ATOM 103 N GLU A 7 -2.752 -2.710 2.561 1.00 0.00 N ATOM 104 CA GLU A 7 -1.948 -2.303 3.722 1.00 0.00 C ATOM 105 C GLU A 7 -0.583 -1.741 3.266 1.00 0.00 C ATOM 106 O GLU A 7 -0.079 -2.110 2.204 1.00 0.00 O ATOM 107 CB GLU A 7 -1.831 -3.520 4.665 1.00 0.00 C ATOM 108 CG GLU A 7 -1.349 -3.231 6.097 1.00 0.00 C ATOM 109 CD GLU A 7 0.165 -3.041 6.224 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.925 -3.933 5.768 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.567 -1.971 6.736 1.00 0.00 O ATOM 0 H GLU A 7 -2.185 -2.995 1.762 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.425 -1.491 4.271 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.807 -4.002 4.724 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.147 -4.238 4.213 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.848 -2.333 6.462 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.656 -4.052 6.744 1.00 0.00 H new ATOM 118 N LYS A 8 0.010 -0.844 4.067 1.00 0.00 N ATOM 119 CA LYS A 8 1.255 -0.106 3.790 1.00 0.00 C ATOM 120 C LYS A 8 2.449 -1.033 3.541 1.00 0.00 C ATOM 121 O LYS A 8 2.717 -1.946 4.321 1.00 0.00 O ATOM 122 CB LYS A 8 1.485 0.872 4.962 1.00 0.00 C ATOM 123 CG LYS A 8 2.865 1.549 5.061 1.00 0.00 C ATOM 124 CD LYS A 8 4.020 0.740 5.691 1.00 0.00 C ATOM 125 CE LYS A 8 3.735 0.055 7.042 1.00 0.00 C ATOM 126 NZ LYS A 8 3.085 -1.275 6.909 1.00 0.00 N ATOM 0 H LYS A 8 -0.386 -0.599 4.975 1.00 0.00 H new ATOM 0 HA LYS A 8 1.156 0.454 2.860 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.729 1.655 4.900 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.308 0.331 5.892 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.169 1.839 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.747 2.468 5.636 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.325 -0.027 4.979 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.871 1.409 5.822 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.672 -0.061 7.586 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.096 0.704 7.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.538 -1.949 7.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.075 -1.193 7.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.186 -1.615 5.931 1.00 0.00 H new ATOM 140 N ARG A 9 3.250 -0.738 2.515 1.00 0.00 N ATOM 141 CA ARG A 9 4.394 -1.550 2.080 1.00 0.00 C ATOM 142 C ARG A 9 5.592 -0.647 1.759 1.00 0.00 C ATOM 143 O ARG A 9 5.414 0.538 1.482 1.00 0.00 O ATOM 144 CB ARG A 9 3.924 -2.383 0.871 1.00 0.00 C ATOM 145 CG ARG A 9 4.673 -3.707 0.631 1.00 0.00 C ATOM 146 CD ARG A 9 4.533 -4.746 1.764 1.00 0.00 C ATOM 147 NE ARG A 9 3.118 -5.038 2.052 1.00 0.00 N ATOM 148 CZ ARG A 9 2.469 -4.875 3.198 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.047 -4.845 4.371 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.176 -4.700 3.221 1.00 0.00 N ATOM 0 H ARG A 9 3.118 0.098 1.945 1.00 0.00 H new ATOM 0 HA ARG A 9 4.735 -2.226 2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.865 -2.606 0.998 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.015 -1.769 -0.025 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.310 -4.150 -0.296 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.731 -3.488 0.487 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.046 -5.666 1.482 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.020 -4.372 2.665 1.00 0.00 H new ATOM 0 HE ARG A 9 2.571 -5.411 1.276 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.059 -4.951 4.444 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.486 -4.716 5.213 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.648 -4.687 2.349 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.694 -4.576 4.111 1.00 0.00 H new ATOM 164 N MET A 10 6.810 -1.196 1.814 1.00 0.00 N ATOM 165 CA MET A 10 8.049 -0.426 1.662 1.00 0.00 C ATOM 166 C MET A 10 9.033 -1.138 0.727 1.00 0.00 C ATOM 167 O MET A 10 9.173 -2.360 0.771 1.00 0.00 O ATOM 168 CB MET A 10 8.659 -0.178 3.050 1.00 0.00 C ATOM 169 CG MET A 10 9.682 0.962 3.058 1.00 0.00 C ATOM 170 SD MET A 10 10.478 1.166 4.674 1.00 0.00 S ATOM 171 CE MET A 10 11.190 2.819 4.481 1.00 0.00 C ATOM 0 H MET A 10 6.965 -2.193 1.966 1.00 0.00 H new ATOM 0 HA MET A 10 7.823 0.536 1.201 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.861 0.052 3.756 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.139 -1.092 3.399 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.444 0.768 2.303 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.187 1.892 2.780 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.366 3.256 5.464 1.00 0.00 H new ATOM 0 HE2 MET A 10 12.134 2.748 3.941 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.499 3.450 3.922 1.00 0.00 H new ATOM 181 N PHE A 11 9.699 -0.370 -0.136 1.00 0.00 N ATOM 182 CA PHE A 11 10.643 -0.868 -1.128 1.00 0.00 C ATOM 183 C PHE A 11 12.071 -1.021 -0.588 1.00 0.00 C ATOM 184 O PHE A 11 12.831 -0.055 -0.455 1.00 0.00 O ATOM 185 CB PHE A 11 10.612 0.070 -2.329 1.00 0.00 C ATOM 186 CG PHE A 11 9.350 -0.026 -3.152 1.00 0.00 C ATOM 187 CD1 PHE A 11 9.109 -1.180 -3.921 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.447 1.052 -3.188 1.00 0.00 C ATOM 189 CE1 PHE A 11 7.986 -1.238 -4.763 1.00 0.00 C ATOM 190 CE2 PHE A 11 7.353 1.014 -4.067 1.00 0.00 C ATOM 191 CZ PHE A 11 7.124 -0.133 -4.845 1.00 0.00 C ATOM 0 H PHE A 11 9.591 0.644 -0.162 1.00 0.00 H new ATOM 0 HA PHE A 11 10.335 -1.873 -1.415 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.728 1.096 -1.979 1.00 0.00 H new ATOM 0 HB3 PHE A 11 11.468 -0.147 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.786 -2.019 -3.864 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.595 1.905 -2.542 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.787 -2.127 -5.343 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.690 1.863 -4.145 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.276 -0.165 -5.513 1.00 0.00 H new ATOM 201 N ARG A 12 12.452 -2.272 -0.302 1.00 0.00 N ATOM 202 CA ARG A 12 13.835 -2.642 0.011 1.00 0.00 C ATOM 203 C ARG A 12 14.752 -2.199 -1.146 1.00 0.00 C ATOM 204 O ARG A 12 14.422 -2.409 -2.309 1.00 0.00 O ATOM 205 CB ARG A 12 13.890 -4.160 0.261 1.00 0.00 C ATOM 206 CG ARG A 12 15.269 -4.649 0.735 1.00 0.00 C ATOM 207 CD ARG A 12 15.277 -6.159 1.017 1.00 0.00 C ATOM 208 NE ARG A 12 14.469 -6.513 2.201 1.00 0.00 N ATOM 209 CZ ARG A 12 14.065 -7.728 2.559 1.00 0.00 C ATOM 210 NH1 ARG A 12 14.344 -8.794 1.845 1.00 0.00 N ATOM 211 NH2 ARG A 12 13.363 -7.895 3.656 1.00 0.00 N ATOM 0 H ARG A 12 11.804 -3.060 -0.282 1.00 0.00 H new ATOM 0 HA ARG A 12 14.187 -2.140 0.912 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.142 -4.426 1.008 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.623 -4.682 -0.658 1.00 0.00 H new ATOM 0 HG2 ARG A 12 16.016 -4.418 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 12 15.554 -4.110 1.638 1.00 0.00 H new ATOM 0 HD2 ARG A 12 14.894 -6.691 0.146 1.00 0.00 H new ATOM 0 HD3 ARG A 12 16.304 -6.493 1.168 1.00 0.00 H new ATOM 0 HE ARG A 12 14.191 -5.743 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.887 -8.705 0.986 1.00 0.00 H new ATOM 0 HH12 ARG A 12 14.018 -9.711 2.149 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.126 -7.091 4.237 1.00 0.00 H new ATOM 0 HH22 ARG A 12 13.055 -8.829 3.927 1.00 0.00 H new ATOM 225 N SER A 13 15.888 -1.583 -0.798 1.00 0.00 N ATOM 226 CA SER A 13 16.936 -1.016 -1.671 1.00 0.00 C ATOM 227 C SER A 13 16.752 0.462 -2.064 1.00 0.00 C ATOM 228 O SER A 13 17.681 1.013 -2.655 1.00 0.00 O ATOM 229 CB SER A 13 17.211 -1.861 -2.925 1.00 0.00 C ATOM 230 OG SER A 13 18.427 -1.429 -3.498 1.00 0.00 O ATOM 0 H SER A 13 16.123 -1.455 0.186 1.00 0.00 H new ATOM 0 HA SER A 13 17.812 -1.051 -1.024 1.00 0.00 H new ATOM 0 HB2 SER A 13 17.269 -2.918 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.396 -1.754 -3.641 1.00 0.00 H new ATOM 0 HG SER A 13 18.529 -0.464 -3.360 1.00 0.00 H new ATOM 236 N ASN A 14 15.619 1.112 -1.753 1.00 0.00 N ATOM 237 CA ASN A 14 15.485 2.575 -1.904 1.00 0.00 C ATOM 238 C ASN A 14 14.677 3.256 -0.780 1.00 0.00 C ATOM 239 O ASN A 14 14.747 4.474 -0.643 1.00 0.00 O ATOM 240 CB ASN A 14 14.974 2.956 -3.312 1.00 0.00 C ATOM 241 CG ASN A 14 13.513 2.630 -3.591 1.00 0.00 C ATOM 242 OD1 ASN A 14 12.774 2.240 -2.692 1.00 0.00 O ATOM 243 ND2 ASN A 14 13.102 2.813 -4.842 1.00 0.00 N ATOM 0 H ASN A 14 14.782 0.651 -1.396 1.00 0.00 H new ATOM 0 HA ASN A 14 16.494 2.975 -1.798 1.00 0.00 H new ATOM 0 HB2 ASN A 14 15.123 4.026 -3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 14 15.590 2.446 -4.053 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.758 3.139 -5.552 1.00 0.00 H new ATOM 249 N GLY A 15 13.921 2.497 0.026 1.00 0.00 N ATOM 250 CA GLY A 15 13.155 3.008 1.163 1.00 0.00 C ATOM 251 C GLY A 15 11.885 3.769 0.774 1.00 0.00 C ATOM 252 O GLY A 15 11.279 4.407 1.632 1.00 0.00 O ATOM 0 H GLY A 15 13.825 1.489 -0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 15 12.881 2.172 1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 15 13.794 3.667 1.750 1.00 0.00 H new ATOM 256 N THR A 16 11.470 3.706 -0.498 1.00 0.00 N ATOM 257 CA THR A 16 10.167 4.231 -0.932 1.00 0.00 C ATOM 258 C THR A 16 9.030 3.440 -0.271 1.00 0.00 C ATOM 259 O THR A 16 9.231 2.333 0.225 1.00 0.00 O ATOM 260 CB THR A 16 10.112 4.220 -2.468 1.00 0.00 C ATOM 261 OG1 THR A 16 11.093 5.122 -2.911 1.00 0.00 O ATOM 262 CG2 THR A 16 8.791 4.650 -3.110 1.00 0.00 C ATOM 0 H THR A 16 12.022 3.294 -1.250 1.00 0.00 H new ATOM 0 HA THR A 16 10.038 5.265 -0.611 1.00 0.00 H new ATOM 0 HB THR A 16 10.256 3.181 -2.763 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.991 5.975 -2.439 1.00 0.00 H new ATOM 0 HG21 THR A 16 8.880 4.599 -4.195 1.00 0.00 H new ATOM 0 HG22 THR A 16 7.993 3.985 -2.780 1.00 0.00 H new ATOM 0 HG23 THR A 16 8.558 5.672 -2.813 1.00 0.00 H new ATOM 270 N VAL A 17 7.814 3.984 -0.287 1.00 0.00 N ATOM 271 CA VAL A 17 6.622 3.436 0.370 1.00 0.00 C ATOM 272 C VAL A 17 5.476 3.411 -0.639 1.00 0.00 C ATOM 273 O VAL A 17 5.413 4.231 -1.554 1.00 0.00 O ATOM 274 CB VAL A 17 6.265 4.246 1.642 1.00 0.00 C ATOM 275 CG1 VAL A 17 4.835 4.042 2.169 1.00 0.00 C ATOM 276 CG2 VAL A 17 7.205 3.848 2.785 1.00 0.00 C ATOM 0 H VAL A 17 7.621 4.857 -0.779 1.00 0.00 H new ATOM 0 HA VAL A 17 6.817 2.417 0.703 1.00 0.00 H new ATOM 0 HB VAL A 17 6.363 5.288 1.337 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.685 4.652 3.060 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.119 4.338 1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.686 2.992 2.419 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.953 4.418 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.096 2.783 2.991 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.235 4.059 2.499 1.00 0.00 H new ATOM 286 N TYR A 18 4.589 2.439 -0.457 1.00 0.00 N ATOM 287 CA TYR A 18 3.414 2.170 -1.276 1.00 0.00 C ATOM 288 C TYR A 18 2.382 1.402 -0.437 1.00 0.00 C ATOM 289 O TYR A 18 2.518 1.310 0.785 1.00 0.00 O ATOM 290 CB TYR A 18 3.841 1.439 -2.562 1.00 0.00 C ATOM 291 CG TYR A 18 4.410 0.036 -2.436 1.00 0.00 C ATOM 292 CD1 TYR A 18 5.640 -0.196 -1.788 1.00 0.00 C ATOM 293 CD2 TYR A 18 3.749 -1.027 -3.080 1.00 0.00 C ATOM 294 CE1 TYR A 18 6.213 -1.480 -1.786 1.00 0.00 C ATOM 295 CE2 TYR A 18 4.310 -2.318 -3.071 1.00 0.00 C ATOM 296 CZ TYR A 18 5.551 -2.542 -2.437 1.00 0.00 C ATOM 297 OH TYR A 18 6.112 -3.780 -2.462 1.00 0.00 O ATOM 0 H TYR A 18 4.677 1.777 0.314 1.00 0.00 H new ATOM 0 HA TYR A 18 2.933 3.094 -1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.973 1.388 -3.220 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.586 2.056 -3.064 1.00 0.00 H new ATOM 0 HD1 TYR A 18 6.146 0.618 -1.290 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.809 -0.852 -3.582 1.00 0.00 H new ATOM 0 HE1 TYR A 18 7.156 -1.652 -1.288 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.791 -3.136 -3.549 1.00 0.00 H new ATOM 0 HH TYR A 18 5.525 -4.395 -2.950 1.00 0.00 H new ATOM 307 N TYR A 19 1.342 0.854 -1.064 1.00 0.00 N ATOM 308 CA TYR A 19 0.359 -0.015 -0.436 1.00 0.00 C ATOM 309 C TYR A 19 0.228 -1.282 -1.273 1.00 0.00 C ATOM 310 O TYR A 19 0.405 -1.289 -2.494 1.00 0.00 O ATOM 311 CB TYR A 19 -0.996 0.697 -0.262 1.00 0.00 C ATOM 312 CG TYR A 19 -1.207 1.318 1.109 1.00 0.00 C ATOM 313 CD1 TYR A 19 -0.401 2.392 1.528 1.00 0.00 C ATOM 314 CD2 TYR A 19 -2.216 0.832 1.968 1.00 0.00 C ATOM 315 CE1 TYR A 19 -0.596 2.967 2.794 1.00 0.00 C ATOM 316 CE2 TYR A 19 -2.465 1.452 3.206 1.00 0.00 C ATOM 317 CZ TYR A 19 -1.651 2.527 3.621 1.00 0.00 C ATOM 318 OH TYR A 19 -1.895 3.164 4.796 1.00 0.00 O ATOM 0 H TYR A 19 1.158 1.010 -2.055 1.00 0.00 H new ATOM 0 HA TYR A 19 0.694 -0.279 0.567 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.082 1.477 -1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.796 -0.019 -0.450 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.369 2.775 0.875 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.803 -0.025 1.672 1.00 0.00 H new ATOM 0 HE1 TYR A 19 0.065 3.750 3.136 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.273 1.108 3.834 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.636 4.106 4.718 1.00 0.00 H new ATOM 328 N PHE A 20 -0.090 -2.365 -0.576 1.00 0.00 N ATOM 329 CA PHE A 20 -0.093 -3.720 -1.090 1.00 0.00 C ATOM 330 C PHE A 20 -1.307 -4.448 -0.548 1.00 0.00 C ATOM 331 O PHE A 20 -1.535 -4.460 0.664 1.00 0.00 O ATOM 332 CB PHE A 20 1.184 -4.395 -0.615 1.00 0.00 C ATOM 333 CG PHE A 20 1.365 -5.827 -1.077 1.00 0.00 C ATOM 334 CD1 PHE A 20 1.913 -6.087 -2.347 1.00 0.00 C ATOM 335 CD2 PHE A 20 0.984 -6.900 -0.246 1.00 0.00 C ATOM 336 CE1 PHE A 20 2.053 -7.411 -2.798 1.00 0.00 C ATOM 337 CE2 PHE A 20 1.148 -8.225 -0.690 1.00 0.00 C ATOM 338 CZ PHE A 20 1.673 -8.480 -1.967 1.00 0.00 C ATOM 0 H PHE A 20 -0.364 -2.316 0.405 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.137 -3.731 -2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.036 -3.808 -0.959 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.203 -4.376 0.475 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.227 -5.267 -2.976 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.567 -6.705 0.731 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.452 -7.607 -3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 20 0.870 -9.047 -0.047 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.785 -9.498 -2.311 1.00 0.00 H new ATOM 348 N ASN A 21 -2.090 -5.031 -1.449 1.00 0.00 N ATOM 349 CA ASN A 21 -3.225 -5.843 -1.077 1.00 0.00 C ATOM 350 C ASN A 21 -2.748 -7.234 -0.654 1.00 0.00 C ATOM 351 O ASN A 21 -2.508 -8.085 -1.503 1.00 0.00 O ATOM 352 CB ASN A 21 -4.254 -5.848 -2.208 1.00 0.00 C ATOM 353 CG ASN A 21 -5.587 -6.335 -1.672 1.00 0.00 C ATOM 354 OD1 ASN A 21 -5.695 -7.454 -1.199 1.00 0.00 O ATOM 355 ND2 ASN A 21 -6.607 -5.499 -1.650 1.00 0.00 N ATOM 0 H ASN A 21 -1.949 -4.949 -2.456 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.735 -5.422 -0.211 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.360 -4.846 -2.623 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.917 -6.494 -3.019 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.493 -5.787 -1.235 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.509 -4.565 -2.047 1.00 0.00 H new ATOM 362 N HIS A 22 -2.602 -7.480 0.652 1.00 0.00 N ATOM 363 CA HIS A 22 -2.139 -8.783 1.154 1.00 0.00 C ATOM 364 C HIS A 22 -3.154 -9.922 0.949 1.00 0.00 C ATOM 365 O HIS A 22 -2.806 -11.084 1.145 1.00 0.00 O ATOM 366 CB HIS A 22 -1.687 -8.660 2.618 1.00 0.00 C ATOM 367 CG HIS A 22 -2.783 -8.349 3.608 1.00 0.00 C ATOM 368 ND1 HIS A 22 -3.695 -9.268 4.121 1.00 0.00 N ATOM 369 CD2 HIS A 22 -3.009 -7.132 4.180 1.00 0.00 C ATOM 370 CE1 HIS A 22 -4.458 -8.585 4.983 1.00 0.00 C ATOM 371 NE2 HIS A 22 -4.072 -7.297 5.039 1.00 0.00 N ATOM 0 H HIS A 22 -2.797 -6.796 1.383 1.00 0.00 H new ATOM 0 HA HIS A 22 -1.278 -9.069 0.549 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -1.208 -9.594 2.913 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.929 -7.879 2.683 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.462 -6.219 3.996 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.271 -9.009 5.554 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.493 -6.570 5.617 1.00 0.00 H new ATOM 379 N ILE A 23 -4.374 -9.600 0.503 1.00 0.00 N ATOM 380 CA ILE A 23 -5.437 -10.553 0.182 1.00 0.00 C ATOM 381 C ILE A 23 -5.424 -10.943 -1.311 1.00 0.00 C ATOM 382 O ILE A 23 -5.724 -12.095 -1.624 1.00 0.00 O ATOM 383 CB ILE A 23 -6.776 -9.957 0.689 1.00 0.00 C ATOM 384 CG1 ILE A 23 -6.842 -10.117 2.228 1.00 0.00 C ATOM 385 CG2 ILE A 23 -8.015 -10.546 0.009 1.00 0.00 C ATOM 386 CD1 ILE A 23 -8.115 -9.576 2.895 1.00 0.00 C ATOM 0 H ILE A 23 -4.656 -8.632 0.351 1.00 0.00 H new ATOM 0 HA ILE A 23 -5.281 -11.503 0.693 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.790 -8.901 0.419 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.748 -11.176 2.470 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -5.981 -9.612 2.666 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.911 -10.079 0.417 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.965 -10.359 -1.064 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.052 -11.620 0.188 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.059 -9.738 3.971 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.206 -8.509 2.693 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.985 -10.097 2.495 1.00 0.00 H new ATOM 398 N THR A 24 -5.051 -10.039 -2.231 1.00 0.00 N ATOM 399 CA THR A 24 -5.008 -10.320 -3.688 1.00 0.00 C ATOM 400 C THR A 24 -3.607 -10.362 -4.307 1.00 0.00 C ATOM 401 O THR A 24 -3.430 -10.995 -5.346 1.00 0.00 O ATOM 402 CB THR A 24 -5.836 -9.311 -4.495 1.00 0.00 C ATOM 403 OG1 THR A 24 -5.235 -8.036 -4.487 1.00 0.00 O ATOM 404 CG2 THR A 24 -7.276 -9.165 -4.003 1.00 0.00 C ATOM 0 H THR A 24 -4.769 -9.088 -1.992 1.00 0.00 H new ATOM 0 HA THR A 24 -5.431 -11.323 -3.751 1.00 0.00 H new ATOM 0 HB THR A 24 -5.864 -9.717 -5.506 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.782 -7.413 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.799 -8.436 -4.621 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.783 -10.128 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.274 -8.828 -2.967 1.00 0.00 H new ATOM 412 N ASN A 25 -2.625 -9.723 -3.663 1.00 0.00 N ATOM 413 CA ASN A 25 -1.225 -9.457 -4.053 1.00 0.00 C ATOM 414 C ASN A 25 -1.035 -8.191 -4.921 1.00 0.00 C ATOM 415 O ASN A 25 0.070 -7.953 -5.411 1.00 0.00 O ATOM 416 CB ASN A 25 -0.523 -10.686 -4.669 1.00 0.00 C ATOM 417 CG ASN A 25 -0.601 -11.929 -3.801 1.00 0.00 C ATOM 418 OD1 ASN A 25 0.240 -12.169 -2.949 1.00 0.00 O ATOM 419 ND2 ASN A 25 -1.612 -12.749 -4.007 1.00 0.00 N ATOM 0 H ASN A 25 -2.810 -9.329 -2.741 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.724 -9.243 -3.109 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.971 -10.902 -5.639 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.524 -10.444 -4.849 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.701 -13.599 -3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.306 -12.533 -4.723 1.00 0.00 H new ATOM 426 N ALA A 26 -2.078 -7.372 -5.134 1.00 0.00 N ATOM 427 CA ALA A 26 -1.956 -6.114 -5.884 1.00 0.00 C ATOM 428 C ALA A 26 -1.073 -5.057 -5.177 1.00 0.00 C ATOM 429 O ALA A 26 -0.893 -5.102 -3.962 1.00 0.00 O ATOM 430 CB ALA A 26 -3.365 -5.562 -6.128 1.00 0.00 C ATOM 0 H ALA A 26 -3.021 -7.562 -4.794 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.452 -6.332 -6.826 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.298 -4.627 -6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.945 -6.285 -6.702 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.856 -5.381 -5.172 1.00 0.00 H new ATOM 436 N SER A 27 -0.597 -4.048 -5.920 1.00 0.00 N ATOM 437 CA SER A 27 0.169 -2.899 -5.400 1.00 0.00 C ATOM 438 C SER A 27 -0.285 -1.578 -6.020 1.00 0.00 C ATOM 439 O SER A 27 -0.513 -1.514 -7.227 1.00 0.00 O ATOM 440 CB SER A 27 1.668 -3.049 -5.663 1.00 0.00 C ATOM 441 OG SER A 27 1.917 -3.363 -7.020 1.00 0.00 O ATOM 0 H SER A 27 -0.737 -4.004 -6.929 1.00 0.00 H new ATOM 0 HA SER A 27 -0.020 -2.885 -4.327 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.181 -2.124 -5.400 1.00 0.00 H new ATOM 0 HB3 SER A 27 2.076 -3.832 -5.024 1.00 0.00 H new ATOM 0 HG SER A 27 2.882 -3.452 -7.163 1.00 0.00 H new ATOM 447 N GLN A 28 -0.334 -0.521 -5.203 1.00 0.00 N ATOM 448 CA GLN A 28 -0.655 0.856 -5.590 1.00 0.00 C ATOM 449 C GLN A 28 0.149 1.798 -4.687 1.00 0.00 C ATOM 450 O GLN A 28 0.303 1.502 -3.507 1.00 0.00 O ATOM 451 CB GLN A 28 -2.166 1.085 -5.400 1.00 0.00 C ATOM 452 CG GLN A 28 -2.612 2.492 -5.828 1.00 0.00 C ATOM 453 CD GLN A 28 -4.069 2.757 -5.478 1.00 0.00 C ATOM 454 OE1 GLN A 28 -4.950 2.706 -6.320 1.00 0.00 O ATOM 455 NE2 GLN A 28 -4.368 3.068 -4.231 1.00 0.00 N ATOM 0 H GLN A 28 -0.141 -0.607 -4.205 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.401 1.044 -6.633 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.717 0.343 -5.977 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.424 0.930 -4.352 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.981 3.236 -5.342 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.470 2.606 -6.903 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.632 3.111 -3.526 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -5.335 3.265 -3.972 1.00 0.00 H new ATOM 464 N PHE A 29 0.674 2.916 -5.202 1.00 0.00 N ATOM 465 CA PHE A 29 1.474 3.821 -4.362 1.00 0.00 C ATOM 466 C PHE A 29 0.604 4.758 -3.506 1.00 0.00 C ATOM 467 O PHE A 29 1.024 5.119 -2.409 1.00 0.00 O ATOM 468 CB PHE A 29 2.526 4.565 -5.197 1.00 0.00 C ATOM 469 CG PHE A 29 3.709 3.755 -5.741 1.00 0.00 C ATOM 470 CD1 PHE A 29 3.659 2.355 -5.953 1.00 0.00 C ATOM 471 CD2 PHE A 29 4.891 4.447 -6.081 1.00 0.00 C ATOM 472 CE1 PHE A 29 4.728 1.695 -6.582 1.00 0.00 C ATOM 473 CE2 PHE A 29 5.977 3.774 -6.670 1.00 0.00 C ATOM 474 CZ PHE A 29 5.887 2.400 -6.941 1.00 0.00 C ATOM 0 H PHE A 29 0.565 3.213 -6.172 1.00 0.00 H new ATOM 0 HA PHE A 29 2.018 3.207 -3.645 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.017 5.025 -6.044 1.00 0.00 H new ATOM 0 HB3 PHE A 29 2.926 5.375 -4.587 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.795 1.793 -5.630 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.963 5.507 -5.887 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.657 0.638 -6.791 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.880 4.315 -6.914 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.706 1.888 -7.424 1.00 0.00 H new ATOM 484 N GLU A 30 -0.612 5.110 -3.954 1.00 0.00 N ATOM 485 CA GLU A 30 -1.581 5.814 -3.104 1.00 0.00 C ATOM 486 C GLU A 30 -2.226 4.842 -2.099 1.00 0.00 C ATOM 487 O GLU A 30 -2.405 3.656 -2.379 1.00 0.00 O ATOM 488 CB GLU A 30 -2.677 6.515 -3.934 1.00 0.00 C ATOM 489 CG GLU A 30 -2.924 7.990 -3.564 1.00 0.00 C ATOM 490 CD GLU A 30 -3.255 8.197 -2.082 1.00 0.00 C ATOM 491 OE1 GLU A 30 -2.325 8.112 -1.253 1.00 0.00 O ATOM 492 OE2 GLU A 30 -4.435 8.361 -1.700 1.00 0.00 O ATOM 0 H GLU A 30 -0.945 4.918 -4.899 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.031 6.583 -2.561 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -2.405 6.460 -4.988 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.610 5.964 -3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.039 8.574 -3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.744 8.377 -4.169 1.00 0.00 H new ATOM 499 N ARG A 31 -2.610 5.383 -0.941 1.00 0.00 N ATOM 500 CA ARG A 31 -3.057 4.680 0.269 1.00 0.00 C ATOM 501 C ARG A 31 -4.584 4.438 0.315 1.00 0.00 C ATOM 502 O ARG A 31 -5.342 5.401 0.488 1.00 0.00 O ATOM 503 CB ARG A 31 -2.628 5.499 1.518 1.00 0.00 C ATOM 504 CG ARG A 31 -1.209 6.138 1.521 1.00 0.00 C ATOM 505 CD ARG A 31 -1.163 7.566 2.095 1.00 0.00 C ATOM 506 NE ARG A 31 -2.076 8.465 1.366 1.00 0.00 N ATOM 507 CZ ARG A 31 -3.255 8.890 1.794 1.00 0.00 C ATOM 508 NH1 ARG A 31 -3.501 9.040 3.071 1.00 0.00 N ATOM 509 NH2 ARG A 31 -4.230 9.096 0.945 1.00 0.00 N ATOM 0 H ARG A 31 -2.618 6.395 -0.812 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.586 3.697 0.258 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.355 6.299 1.658 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.702 4.845 2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.538 5.504 2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.828 6.156 0.500 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.435 7.545 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.145 7.952 2.036 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.772 8.789 0.448 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.777 8.828 3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.416 9.369 3.379 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.083 8.929 -0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.136 9.423 1.279 1.00 0.00 H new ATOM 523 N PRO A 32 -5.112 3.199 0.210 1.00 0.00 N ATOM 524 CA PRO A 32 -6.530 2.926 0.476 1.00 0.00 C ATOM 525 C PRO A 32 -7.076 3.389 1.823 1.00 0.00 C ATOM 526 O PRO A 32 -8.266 3.672 1.918 1.00 0.00 O ATOM 527 CB PRO A 32 -6.669 1.422 0.387 1.00 0.00 C ATOM 528 CG PRO A 32 -5.781 1.192 -0.814 1.00 0.00 C ATOM 529 CD PRO A 32 -4.548 2.023 -0.450 1.00 0.00 C ATOM 0 HA PRO A 32 -7.112 3.495 -0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -6.314 0.910 1.281 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -7.697 1.100 0.222 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.539 0.138 -0.949 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.246 1.533 -1.739 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -3.876 1.476 0.211 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -3.973 2.296 -1.335 1.00 0.00 H new ATOM 537 N SER A 33 -6.228 3.465 2.849 1.00 0.00 N ATOM 538 CA SER A 33 -6.615 3.785 4.228 1.00 0.00 C ATOM 539 C SER A 33 -7.199 5.193 4.448 1.00 0.00 C ATOM 540 O SER A 33 -7.767 5.422 5.512 1.00 0.00 O ATOM 541 CB SER A 33 -5.426 3.540 5.168 1.00 0.00 C ATOM 542 OG SER A 33 -4.288 4.287 4.773 1.00 0.00 O ATOM 0 H SER A 33 -5.227 3.302 2.744 1.00 0.00 H new ATOM 0 HA SER A 33 -7.441 3.112 4.459 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.704 3.811 6.186 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.180 2.478 5.176 1.00 0.00 H new ATOM 0 HG SER A 33 -3.566 3.674 4.519 1.00 0.00 H new ATOM 548 N GLY A 34 -7.091 6.115 3.477 1.00 0.00 N ATOM 549 CA GLY A 34 -7.672 7.466 3.552 1.00 0.00 C ATOM 550 C GLY A 34 -6.799 8.523 2.899 1.00 0.00 C ATOM 551 O GLY A 34 -6.793 8.602 1.652 1.00 0.00 O ATOM 552 OXT GLY A 34 -6.067 9.213 3.632 1.00 0.00 O ATOM 0 H GLY A 34 -6.591 5.940 2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -8.650 7.462 3.071 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -7.832 7.730 4.598 1.00 0.00 H new TER 556 GLY A 34 HETATM 557 C1 NAG A 101 11.816 2.368 -5.354 1.00 0.00 C HETATM 558 C2 NAG A 101 11.286 3.271 -6.498 1.00 0.00 C HETATM 559 C3 NAG A 101 10.013 2.642 -7.079 1.00 0.00 C HETATM 560 C4 NAG A 101 10.331 1.247 -7.606 1.00 0.00 C HETATM 561 C5 NAG A 101 10.866 0.364 -6.475 1.00 0.00 C HETATM 562 C6 NAG A 101 11.259 -1.047 -6.924 1.00 0.00 C HETATM 563 C7 NAG A 101 11.952 5.554 -5.898 1.00 0.00 C HETATM 564 C8 NAG A 101 11.467 6.942 -5.449 1.00 0.00 C HETATM 565 N2 NAG A 101 11.005 4.627 -6.037 1.00 0.00 N HETATM 566 O3 NAG A 101 9.501 3.411 -8.185 1.00 0.00 O HETATM 567 O4 NAG A 101 9.103 0.674 -8.086 1.00 0.00 O HETATM 568 O5 NAG A 101 12.052 1.017 -5.886 1.00 0.00 O HETATM 569 O6 NAG A 101 10.123 -1.676 -7.554 1.00 0.00 O HETATM 570 O7 NAG A 101 13.141 5.310 -6.109 1.00 0.00 O HETATM 0 HO6 NAG A 101 9.359 -1.660 -6.941 1.00 0.00 H new HETATM 0 HO4 NAG A 101 9.221 -0.290 -8.218 1.00 0.00 H new HETATM 0 HO3 NAG A 101 9.069 2.811 -8.828 1.00 0.00 H new HETATM 0 HN2 NAG A 101 10.042 4.876 -5.811 1.00 0.00 H new HETATM 0 H83 NAG A 101 10.761 7.335 -6.181 1.00 0.00 H new HETATM 0 H82 NAG A 101 10.976 6.860 -4.479 1.00 0.00 H new HETATM 0 H81 NAG A 101 12.319 7.617 -5.368 1.00 0.00 H new HETATM 0 H62 NAG A 101 12.097 -1.000 -7.620 1.00 0.00 H new HETATM 0 H61 NAG A 101 11.588 -1.636 -6.068 1.00 0.00 H new HETATM 0 H5 NAG A 101 10.056 0.252 -5.754 1.00 0.00 H new HETATM 0 H4 NAG A 101 11.081 1.310 -8.395 1.00 0.00 H new HETATM 0 H3 NAG A 101 9.271 2.611 -6.281 1.00 0.00 H new HETATM 0 H2 NAG A 101 12.058 3.343 -7.264 1.00 0.00 H new