USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 19 TYR OH : rot 113:sc= 1.14 USER MOD Set 1.2: A 33 SER OG : rot 53:sc= 1.99 USER MOD Set 2.1: A 21 ASN : amide:sc= 1.39 K(o=1.4,f=-9.6!) USER MOD Set 2.2: A 24 THR OG1 : rot 180:sc= 0.0632 USER MOD Set 3.1: A 14 ASN : amide:sc= 3.53 K(o=4.8,f=-7.2!) USER MOD Set 3.2: A 16 THR OG1 : rot 90:sc= 1.31 USER MOD Single : A 1 LYS N :NH3+ 155:sc= 1.83 (180deg=0.631) USER MOD Single : A 1 LYS NZ :NH3+ -164:sc= 2.05 (180deg=1.71) USER MOD Single : A 8 LYS NZ :NH3+ 139:sc= 2.14 (180deg=-1.33) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot -29:sc= 1.1 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.302 K(o=-0.3,f=-2.5) USER MOD Single : A 25 ASN : amide:sc= 0.74 K(o=0.74,f=-0.1) USER MOD Single : A 27 SER OG : rot -16:sc= 0.094 USER MOD Single : A 28 GLN : amide:sc= 0.931 K(o=0.93,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.454 0.165 -2.806 1.00 0.00 N ATOM 2 CA LYS A 1 -11.433 0.957 -4.061 1.00 0.00 C ATOM 3 C LYS A 1 -11.016 0.087 -5.247 1.00 0.00 C ATOM 4 O LYS A 1 -11.894 -0.423 -5.929 1.00 0.00 O ATOM 5 CB LYS A 1 -10.586 2.237 -3.931 1.00 0.00 C ATOM 6 CG LYS A 1 -11.306 3.305 -3.087 1.00 0.00 C ATOM 7 CD LYS A 1 -10.491 4.587 -2.843 1.00 0.00 C ATOM 8 CE LYS A 1 -9.006 4.406 -2.489 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.761 3.602 -1.269 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.317 0.799 -1.993 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.370 -0.319 -2.716 1.00 0.00 H new ATOM 0 H3 LYS A 1 -10.690 -0.540 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.450 1.299 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.627 1.995 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.374 2.637 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.239 3.573 -3.583 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.571 2.870 -2.123 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -10.554 5.206 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -10.967 5.144 -2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.500 3.932 -3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.554 5.389 -2.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.783 3.749 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.420 3.897 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.908 2.595 -1.482 1.00 0.00 H new ATOM 25 N LEU A 2 -9.708 -0.086 -5.488 1.00 0.00 N ATOM 26 CA LEU A 2 -9.170 -1.017 -6.489 1.00 0.00 C ATOM 27 C LEU A 2 -9.490 -2.508 -6.108 1.00 0.00 C ATOM 28 O LEU A 2 -9.969 -2.770 -5.003 1.00 0.00 O ATOM 29 CB LEU A 2 -7.653 -0.754 -6.757 1.00 0.00 C ATOM 30 CG LEU A 2 -7.116 0.676 -7.018 1.00 0.00 C ATOM 31 CD1 LEU A 2 -7.294 1.699 -5.886 1.00 0.00 C ATOM 32 CD2 LEU A 2 -5.614 0.565 -7.319 1.00 0.00 C ATOM 0 H LEU A 2 -8.983 0.426 -4.984 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.675 -0.832 -7.437 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.106 -1.147 -5.900 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.373 -1.360 -7.618 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.716 1.059 -7.844 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.877 2.658 -6.194 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.355 1.818 -5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.776 1.348 -4.993 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.206 1.558 -7.508 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.104 0.119 -6.465 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.464 -0.061 -8.198 1.00 0.00 H new ATOM 44 N PRO A 3 -9.244 -3.484 -7.007 1.00 0.00 N ATOM 45 CA PRO A 3 -9.656 -4.894 -6.935 1.00 0.00 C ATOM 46 C PRO A 3 -9.120 -5.821 -5.824 1.00 0.00 C ATOM 47 O PRO A 3 -8.053 -5.586 -5.246 1.00 0.00 O ATOM 48 CB PRO A 3 -9.082 -5.492 -8.231 1.00 0.00 C ATOM 49 CG PRO A 3 -9.167 -4.360 -9.233 1.00 0.00 C ATOM 50 CD PRO A 3 -8.719 -3.225 -8.332 1.00 0.00 C ATOM 0 HA PRO A 3 -10.730 -4.861 -6.751 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.053 -5.826 -8.094 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.657 -6.358 -8.559 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.509 -4.504 -10.090 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.174 -4.217 -9.624 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.631 -3.162 -8.307 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.085 -2.270 -8.709 1.00 0.00 H new ATOM 58 N PRO A 4 -9.803 -6.968 -5.615 1.00 0.00 N ATOM 59 CA PRO A 4 -9.301 -8.059 -4.787 1.00 0.00 C ATOM 60 C PRO A 4 -8.041 -8.606 -5.484 1.00 0.00 C ATOM 61 O PRO A 4 -7.977 -8.673 -6.713 1.00 0.00 O ATOM 62 CB PRO A 4 -10.430 -9.087 -4.680 1.00 0.00 C ATOM 63 CG PRO A 4 -11.253 -8.842 -5.941 1.00 0.00 C ATOM 64 CD PRO A 4 -11.106 -7.338 -6.163 1.00 0.00 C ATOM 0 HA PRO A 4 -9.020 -7.762 -3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.044 -10.106 -4.644 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.024 -8.939 -3.778 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -10.873 -9.414 -6.788 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.295 -9.129 -5.804 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.165 -7.094 -7.224 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.907 -6.791 -5.665 1.00 0.00 H new ATOM 72 N GLY A 5 -7.018 -8.951 -4.703 1.00 0.00 N ATOM 73 CA GLY A 5 -5.679 -9.273 -5.202 1.00 0.00 C ATOM 74 C GLY A 5 -4.658 -8.202 -4.818 1.00 0.00 C ATOM 75 O GLY A 5 -3.494 -8.545 -4.615 1.00 0.00 O ATOM 0 H GLY A 5 -7.096 -9.016 -3.688 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.364 -10.236 -4.801 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.710 -9.374 -6.287 1.00 0.00 H new ATOM 79 N TRP A 6 -5.055 -6.927 -4.670 1.00 0.00 N ATOM 80 CA TRP A 6 -4.160 -5.931 -4.082 1.00 0.00 C ATOM 81 C TRP A 6 -3.972 -6.171 -2.572 1.00 0.00 C ATOM 82 O TRP A 6 -4.946 -6.209 -1.823 1.00 0.00 O ATOM 83 CB TRP A 6 -4.740 -4.555 -4.349 1.00 0.00 C ATOM 84 CG TRP A 6 -4.618 -4.080 -5.763 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.587 -4.057 -6.703 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.472 -3.432 -6.367 1.00 0.00 C ATOM 87 NE1 TRP A 6 -5.111 -3.448 -7.847 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.804 -3.043 -7.697 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.186 -3.120 -5.901 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.890 -2.397 -8.541 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.269 -2.468 -6.730 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.605 -2.115 -8.049 1.00 0.00 C ATOM 0 H TRP A 6 -5.971 -6.572 -4.945 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.173 -6.011 -4.537 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.795 -4.562 -4.074 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.245 -3.836 -3.696 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.583 -4.455 -6.579 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.659 -3.315 -8.697 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.902 -3.386 -4.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -3.168 -2.122 -9.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.286 -2.231 -6.351 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.877 -1.629 -8.682 1.00 0.00 H new ATOM 103 N GLU A 7 -2.718 -6.291 -2.118 1.00 0.00 N ATOM 104 CA GLU A 7 -2.358 -6.651 -0.739 1.00 0.00 C ATOM 105 C GLU A 7 -1.152 -5.819 -0.247 1.00 0.00 C ATOM 106 O GLU A 7 -0.281 -5.449 -1.031 1.00 0.00 O ATOM 107 CB GLU A 7 -2.071 -8.168 -0.717 1.00 0.00 C ATOM 108 CG GLU A 7 -2.371 -8.876 0.612 1.00 0.00 C ATOM 109 CD GLU A 7 -1.397 -8.495 1.725 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.230 -8.955 1.682 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.783 -7.686 2.601 1.00 0.00 O ATOM 0 H GLU A 7 -1.905 -6.137 -2.714 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.175 -6.425 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.658 -8.643 -1.503 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.021 -8.326 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.386 -8.632 0.926 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.335 -9.955 0.459 1.00 0.00 H new ATOM 118 N LYS A 8 -1.101 -5.522 1.057 1.00 0.00 N ATOM 119 CA LYS A 8 -0.096 -4.691 1.739 1.00 0.00 C ATOM 120 C LYS A 8 1.326 -5.262 1.627 1.00 0.00 C ATOM 121 O LYS A 8 1.541 -6.458 1.842 1.00 0.00 O ATOM 122 CB LYS A 8 -0.571 -4.502 3.199 1.00 0.00 C ATOM 123 CG LYS A 8 0.469 -4.127 4.270 1.00 0.00 C ATOM 124 CD LYS A 8 1.367 -5.253 4.829 1.00 0.00 C ATOM 125 CE LYS A 8 0.676 -6.568 5.241 1.00 0.00 C ATOM 126 NZ LYS A 8 0.396 -7.475 4.098 1.00 0.00 N ATOM 0 H LYS A 8 -1.803 -5.877 1.706 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.019 -3.719 1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.340 -3.729 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.051 -5.429 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.118 -3.358 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.062 -3.675 5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.120 -5.489 4.077 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.896 -4.863 5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.306 -7.089 5.962 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.261 -6.334 5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.604 -8.456 4.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.606 -7.396 3.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.993 -7.209 3.289 1.00 0.00 H new ATOM 140 N ARG A 9 2.314 -4.387 1.394 1.00 0.00 N ATOM 141 CA ARG A 9 3.763 -4.659 1.375 1.00 0.00 C ATOM 142 C ARG A 9 4.537 -3.450 1.926 1.00 0.00 C ATOM 143 O ARG A 9 3.952 -2.401 2.195 1.00 0.00 O ATOM 144 CB ARG A 9 4.224 -4.982 -0.065 1.00 0.00 C ATOM 145 CG ARG A 9 3.564 -6.206 -0.720 1.00 0.00 C ATOM 146 CD ARG A 9 3.826 -7.539 -0.002 1.00 0.00 C ATOM 147 NE ARG A 9 2.598 -8.350 0.089 1.00 0.00 N ATOM 148 CZ ARG A 9 2.262 -9.437 -0.590 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.000 -9.908 -1.569 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.161 -10.073 -0.287 1.00 0.00 N ATOM 0 H ARG A 9 2.112 -3.406 1.201 1.00 0.00 H new ATOM 0 HA ARG A 9 3.968 -5.521 2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.033 -4.111 -0.692 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.303 -5.137 -0.055 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.488 -6.040 -0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.919 -6.287 -1.747 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.594 -8.098 -0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.211 -7.345 0.999 1.00 0.00 H new ATOM 0 HE ARG A 9 1.910 -8.029 0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.865 -9.434 -1.829 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.708 -10.748 -2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.566 -9.732 0.468 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.897 -10.910 -0.806 1.00 0.00 H new ATOM 164 N MET A 10 5.858 -3.591 2.080 1.00 0.00 N ATOM 165 CA MET A 10 6.745 -2.536 2.578 1.00 0.00 C ATOM 166 C MET A 10 7.970 -2.385 1.668 1.00 0.00 C ATOM 167 O MET A 10 8.638 -3.361 1.328 1.00 0.00 O ATOM 168 CB MET A 10 7.138 -2.842 4.030 1.00 0.00 C ATOM 169 CG MET A 10 7.955 -1.703 4.648 1.00 0.00 C ATOM 170 SD MET A 10 8.536 -2.026 6.334 1.00 0.00 S ATOM 171 CE MET A 10 7.048 -1.596 7.274 1.00 0.00 C ATOM 0 H MET A 10 6.349 -4.457 1.858 1.00 0.00 H new ATOM 0 HA MET A 10 6.221 -1.580 2.563 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.239 -3.008 4.623 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.717 -3.765 4.064 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.817 -1.504 4.012 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.347 -0.798 4.653 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.236 -1.740 8.338 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.789 -0.554 7.089 1.00 0.00 H new ATOM 0 HE3 MET A 10 6.223 -2.236 6.962 1.00 0.00 H new ATOM 181 N PHE A 11 8.248 -1.144 1.269 1.00 0.00 N ATOM 182 CA PHE A 11 9.352 -0.750 0.405 1.00 0.00 C ATOM 183 C PHE A 11 10.692 -0.911 1.142 1.00 0.00 C ATOM 184 O PHE A 11 11.082 -0.085 1.976 1.00 0.00 O ATOM 185 CB PHE A 11 9.091 0.686 -0.072 1.00 0.00 C ATOM 186 CG PHE A 11 9.940 1.249 -1.203 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.001 0.532 -1.798 1.00 0.00 C ATOM 188 CD2 PHE A 11 9.662 2.557 -1.648 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.772 1.123 -2.814 1.00 0.00 C ATOM 190 CE2 PHE A 11 10.434 3.146 -2.663 1.00 0.00 C ATOM 191 CZ PHE A 11 11.491 2.429 -3.248 1.00 0.00 C ATOM 0 H PHE A 11 7.678 -0.348 1.556 1.00 0.00 H new ATOM 0 HA PHE A 11 9.417 -1.394 -0.472 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.048 0.746 -0.381 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.207 1.346 0.788 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.221 -0.474 -1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 11 8.848 3.111 -1.205 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.584 0.570 -3.263 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.215 4.150 -2.994 1.00 0.00 H new ATOM 0 HZ PHE A 11 12.085 2.880 -4.029 1.00 0.00 H new ATOM 201 N ARG A 12 11.386 -2.015 0.837 1.00 0.00 N ATOM 202 CA ARG A 12 12.695 -2.367 1.400 1.00 0.00 C ATOM 203 C ARG A 12 13.695 -1.205 1.289 1.00 0.00 C ATOM 204 O ARG A 12 13.653 -0.407 0.355 1.00 0.00 O ATOM 205 CB ARG A 12 13.238 -3.629 0.705 1.00 0.00 C ATOM 206 CG ARG A 12 12.353 -4.869 0.936 1.00 0.00 C ATOM 207 CD ARG A 12 12.893 -6.108 0.208 1.00 0.00 C ATOM 208 NE ARG A 12 14.167 -6.583 0.782 1.00 0.00 N ATOM 209 CZ ARG A 12 15.056 -7.386 0.208 1.00 0.00 C ATOM 210 NH1 ARG A 12 14.872 -7.882 -0.994 1.00 0.00 N ATOM 211 NH2 ARG A 12 16.159 -7.708 0.842 1.00 0.00 N ATOM 0 H ARG A 12 11.042 -2.708 0.172 1.00 0.00 H new ATOM 0 HA ARG A 12 12.565 -2.573 2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.319 -3.441 -0.366 1.00 0.00 H new ATOM 0 HB3 ARG A 12 14.244 -3.834 1.070 1.00 0.00 H new ATOM 0 HG2 ARG A 12 12.291 -5.075 2.004 1.00 0.00 H new ATOM 0 HG3 ARG A 12 11.340 -4.660 0.592 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.154 -6.907 0.258 1.00 0.00 H new ATOM 0 HD3 ARG A 12 13.037 -5.873 -0.847 1.00 0.00 H new ATOM 0 HE ARG A 12 14.389 -6.259 1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 12 14.026 -7.653 -1.516 1.00 0.00 H new ATOM 0 HH12 ARG A 12 15.575 -8.496 -1.406 1.00 0.00 H new ATOM 0 HH21 ARG A 12 16.335 -7.342 1.777 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.840 -8.325 0.399 1.00 0.00 H new ATOM 225 N SER A 13 14.607 -1.134 2.262 1.00 0.00 N ATOM 226 CA SER A 13 15.609 -0.074 2.442 1.00 0.00 C ATOM 227 C SER A 13 15.066 1.331 2.780 1.00 0.00 C ATOM 228 O SER A 13 15.884 2.245 2.901 1.00 0.00 O ATOM 229 CB SER A 13 16.590 -0.030 1.259 1.00 0.00 C ATOM 230 OG SER A 13 17.678 0.803 1.597 1.00 0.00 O ATOM 0 H SER A 13 14.672 -1.851 2.985 1.00 0.00 H new ATOM 0 HA SER A 13 16.141 -0.367 3.347 1.00 0.00 H new ATOM 0 HB2 SER A 13 16.943 -1.034 1.025 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.089 0.348 0.368 1.00 0.00 H new ATOM 0 HG SER A 13 17.379 1.492 2.227 1.00 0.00 H new ATOM 236 N ASN A 14 13.749 1.530 2.952 1.00 0.00 N ATOM 237 CA ASN A 14 13.211 2.795 3.486 1.00 0.00 C ATOM 238 C ASN A 14 11.993 2.628 4.414 1.00 0.00 C ATOM 239 O ASN A 14 11.854 3.399 5.358 1.00 0.00 O ATOM 240 CB ASN A 14 12.926 3.774 2.336 1.00 0.00 C ATOM 241 CG ASN A 14 11.866 3.271 1.373 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.675 3.310 1.659 1.00 0.00 O ATOM 243 ND2 ASN A 14 12.277 2.784 0.221 1.00 0.00 N ATOM 0 H ASN A 14 13.037 0.834 2.730 1.00 0.00 H new ATOM 0 HA ASN A 14 13.986 3.212 4.129 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.606 4.730 2.752 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.849 3.958 1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.599 2.430 -0.454 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.273 2.761 0.003 1.00 0.00 H new ATOM 250 N GLY A 15 11.143 1.619 4.186 1.00 0.00 N ATOM 251 CA GLY A 15 10.039 1.259 5.080 1.00 0.00 C ATOM 252 C GLY A 15 8.671 1.807 4.665 1.00 0.00 C ATOM 253 O GLY A 15 7.707 1.639 5.409 1.00 0.00 O ATOM 0 H GLY A 15 11.205 1.021 3.362 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.977 0.172 5.138 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.270 1.619 6.083 1.00 0.00 H new ATOM 257 N THR A 16 8.562 2.447 3.494 1.00 0.00 N ATOM 258 CA THR A 16 7.291 2.965 2.969 1.00 0.00 C ATOM 259 C THR A 16 6.303 1.817 2.764 1.00 0.00 C ATOM 260 O THR A 16 6.536 0.951 1.921 1.00 0.00 O ATOM 261 CB THR A 16 7.481 3.712 1.635 1.00 0.00 C ATOM 262 OG1 THR A 16 8.509 4.671 1.733 1.00 0.00 O ATOM 263 CG2 THR A 16 6.203 4.435 1.208 1.00 0.00 C ATOM 0 H THR A 16 9.358 2.621 2.880 1.00 0.00 H new ATOM 0 HA THR A 16 6.901 3.671 3.702 1.00 0.00 H new ATOM 0 HB THR A 16 7.741 2.957 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.365 4.259 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.375 4.951 0.263 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.399 3.710 1.084 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.923 5.161 1.972 1.00 0.00 H new ATOM 271 N VAL A 17 5.187 1.805 3.498 1.00 0.00 N ATOM 272 CA VAL A 17 4.146 0.791 3.282 1.00 0.00 C ATOM 273 C VAL A 17 3.301 1.185 2.075 1.00 0.00 C ATOM 274 O VAL A 17 2.971 2.351 1.858 1.00 0.00 O ATOM 275 CB VAL A 17 3.278 0.574 4.535 1.00 0.00 C ATOM 276 CG1 VAL A 17 1.986 -0.222 4.286 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.098 -0.205 5.570 1.00 0.00 C ATOM 0 H VAL A 17 4.980 2.476 4.238 1.00 0.00 H new ATOM 0 HA VAL A 17 4.630 -0.165 3.081 1.00 0.00 H new ATOM 0 HB VAL A 17 2.987 1.569 4.873 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.437 -0.327 5.222 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.368 0.306 3.560 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.236 -1.210 3.899 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.496 -0.367 6.464 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.392 -1.168 5.152 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.990 0.365 5.831 1.00 0.00 H new ATOM 287 N TYR A 18 2.985 0.172 1.275 1.00 0.00 N ATOM 288 CA TYR A 18 2.322 0.289 -0.020 1.00 0.00 C ATOM 289 C TYR A 18 1.525 -0.994 -0.311 1.00 0.00 C ATOM 290 O TYR A 18 1.473 -1.887 0.537 1.00 0.00 O ATOM 291 CB TYR A 18 3.383 0.610 -1.089 1.00 0.00 C ATOM 292 CG TYR A 18 4.186 -0.562 -1.614 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.261 -1.084 -0.872 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.860 -1.111 -2.866 1.00 0.00 C ATOM 295 CE1 TYR A 18 5.989 -2.182 -1.372 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.564 -2.223 -3.359 1.00 0.00 C ATOM 297 CZ TYR A 18 5.634 -2.759 -2.611 1.00 0.00 C ATOM 298 OH TYR A 18 6.325 -3.831 -3.083 1.00 0.00 O ATOM 0 H TYR A 18 3.193 -0.796 1.522 1.00 0.00 H new ATOM 0 HA TYR A 18 1.599 1.105 -0.025 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.885 1.088 -1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.077 1.341 -0.673 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.528 -0.645 0.078 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.064 -0.676 -3.452 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.818 -2.582 -0.808 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.288 -2.665 -4.305 1.00 0.00 H new ATOM 0 HH TYR A 18 5.952 -4.106 -3.947 1.00 0.00 H new ATOM 308 N TYR A 19 0.883 -1.098 -1.478 1.00 0.00 N ATOM 309 CA TYR A 19 0.149 -2.294 -1.896 1.00 0.00 C ATOM 310 C TYR A 19 0.662 -2.847 -3.233 1.00 0.00 C ATOM 311 O TYR A 19 1.102 -2.127 -4.131 1.00 0.00 O ATOM 312 CB TYR A 19 -1.365 -2.022 -1.938 1.00 0.00 C ATOM 313 CG TYR A 19 -2.106 -2.230 -0.624 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.752 -1.506 0.531 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.162 -3.160 -0.552 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.430 -1.725 1.742 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.887 -3.341 0.640 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.517 -2.619 1.794 1.00 0.00 C ATOM 319 OH TYR A 19 -4.202 -2.767 2.956 1.00 0.00 O ATOM 0 H TYR A 19 0.858 -0.345 -2.166 1.00 0.00 H new ATOM 0 HA TYR A 19 0.330 -3.066 -1.149 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.523 -0.994 -2.265 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.812 -2.669 -2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.955 -0.779 0.486 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.419 -3.742 -1.425 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.117 -1.206 2.636 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.720 -4.027 0.671 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.112 -2.419 2.846 1.00 0.00 H new ATOM 329 N PHE A 20 0.548 -4.165 -3.357 1.00 0.00 N ATOM 330 CA PHE A 20 1.036 -5.008 -4.440 1.00 0.00 C ATOM 331 C PHE A 20 -0.100 -5.911 -4.900 1.00 0.00 C ATOM 332 O PHE A 20 -0.738 -6.571 -4.078 1.00 0.00 O ATOM 333 CB PHE A 20 2.200 -5.841 -3.897 1.00 0.00 C ATOM 334 CG PHE A 20 2.723 -6.940 -4.805 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.729 -6.643 -5.740 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.254 -8.267 -4.683 1.00 0.00 C ATOM 337 CE1 PHE A 20 4.251 -7.651 -6.566 1.00 0.00 C ATOM 338 CE2 PHE A 20 2.802 -9.280 -5.492 1.00 0.00 C ATOM 339 CZ PHE A 20 3.784 -8.970 -6.446 1.00 0.00 C ATOM 0 H PHE A 20 0.072 -4.716 -2.642 1.00 0.00 H new ATOM 0 HA PHE A 20 1.378 -4.413 -5.287 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.025 -5.167 -3.666 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.887 -6.295 -2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.103 -5.633 -5.824 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.477 -8.503 -3.971 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.012 -7.412 -7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.466 -10.300 -5.378 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.180 -9.744 -7.086 1.00 0.00 H new ATOM 349 N ASN A 21 -0.370 -5.943 -6.203 1.00 0.00 N ATOM 350 CA ASN A 21 -1.368 -6.851 -6.739 1.00 0.00 C ATOM 351 C ASN A 21 -0.774 -8.254 -6.876 1.00 0.00 C ATOM 352 O ASN A 21 -0.028 -8.535 -7.812 1.00 0.00 O ATOM 353 CB ASN A 21 -1.938 -6.311 -8.045 1.00 0.00 C ATOM 354 CG ASN A 21 -3.174 -7.110 -8.416 1.00 0.00 C ATOM 355 OD1 ASN A 21 -3.100 -8.303 -8.664 1.00 0.00 O ATOM 356 ND2 ASN A 21 -4.347 -6.512 -8.381 1.00 0.00 N ATOM 0 H ASN A 21 0.087 -5.353 -6.899 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.208 -6.926 -6.048 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.191 -5.256 -7.937 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.193 -6.381 -8.838 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.197 -7.046 -8.561 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.405 -5.515 -8.173 1.00 0.00 H new ATOM 363 N HIS A 22 -1.121 -9.146 -5.948 1.00 0.00 N ATOM 364 CA HIS A 22 -0.606 -10.511 -5.918 1.00 0.00 C ATOM 365 C HIS A 22 -1.157 -11.418 -7.040 1.00 0.00 C ATOM 366 O HIS A 22 -0.816 -12.601 -7.084 1.00 0.00 O ATOM 367 CB HIS A 22 -0.798 -11.083 -4.501 1.00 0.00 C ATOM 368 CG HIS A 22 -2.130 -11.753 -4.247 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.572 -12.908 -4.852 1.00 0.00 N ATOM 370 CD2 HIS A 22 -3.100 -11.353 -3.367 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.789 -13.193 -4.356 1.00 0.00 C ATOM 372 NE2 HIS A 22 -4.150 -12.273 -3.449 1.00 0.00 N ATOM 0 H HIS A 22 -1.772 -8.938 -5.191 1.00 0.00 H new ATOM 0 HA HIS A 22 0.461 -10.481 -6.139 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -0.005 -11.805 -4.308 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.674 -10.274 -3.781 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -2.066 -13.451 -5.552 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -3.061 -10.485 -2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.390 -14.042 -4.647 1.00 0.00 H new ATOM 380 N ILE A 23 -2.027 -10.891 -7.914 1.00 0.00 N ATOM 381 CA ILE A 23 -2.602 -11.587 -9.071 1.00 0.00 C ATOM 382 C ILE A 23 -1.956 -11.102 -10.388 1.00 0.00 C ATOM 383 O ILE A 23 -1.840 -11.888 -11.326 1.00 0.00 O ATOM 384 CB ILE A 23 -4.150 -11.455 -9.040 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.717 -11.942 -7.680 1.00 0.00 C ATOM 386 CG2 ILE A 23 -4.801 -12.238 -10.191 1.00 0.00 C ATOM 387 CD1 ILE A 23 -6.244 -11.880 -7.543 1.00 0.00 C ATOM 0 H ILE A 23 -2.361 -9.931 -7.830 1.00 0.00 H new ATOM 0 HA ILE A 23 -2.375 -12.652 -9.017 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.391 -10.399 -9.165 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.396 -12.971 -7.520 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.273 -11.343 -6.885 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.884 -12.125 -10.141 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -4.440 -11.852 -11.144 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -4.542 -13.293 -10.106 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.536 -12.242 -6.557 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.579 -10.850 -7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.704 -12.504 -8.309 1.00 0.00 H new ATOM 399 N THR A 24 -1.483 -9.845 -10.459 1.00 0.00 N ATOM 400 CA THR A 24 -0.889 -9.244 -11.674 1.00 0.00 C ATOM 401 C THR A 24 0.567 -8.785 -11.552 1.00 0.00 C ATOM 402 O THR A 24 1.186 -8.469 -12.565 1.00 0.00 O ATOM 403 CB THR A 24 -1.683 -8.019 -12.137 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.545 -6.949 -11.228 1.00 0.00 O ATOM 405 CG2 THR A 24 -3.173 -8.291 -12.355 1.00 0.00 C ATOM 0 H THR A 24 -1.501 -9.206 -9.664 1.00 0.00 H new ATOM 0 HA THR A 24 -0.926 -10.069 -12.386 1.00 0.00 H new ATOM 0 HB THR A 24 -1.253 -7.756 -13.104 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.060 -6.179 -11.548 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.666 -7.375 -12.682 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.295 -9.061 -13.117 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.621 -8.631 -11.421 1.00 0.00 H new ATOM 413 N ASN A 25 1.099 -8.708 -10.329 1.00 0.00 N ATOM 414 CA ASN A 25 2.401 -8.140 -9.964 1.00 0.00 C ATOM 415 C ASN A 25 2.460 -6.594 -10.088 1.00 0.00 C ATOM 416 O ASN A 25 3.547 -6.013 -10.028 1.00 0.00 O ATOM 417 CB ASN A 25 3.526 -8.906 -10.699 1.00 0.00 C ATOM 418 CG ASN A 25 4.856 -8.947 -9.959 1.00 0.00 C ATOM 419 OD1 ASN A 25 5.294 -9.984 -9.488 1.00 0.00 O ATOM 420 ND2 ASN A 25 5.538 -7.830 -9.834 1.00 0.00 N ATOM 0 H ASN A 25 0.600 -9.064 -9.514 1.00 0.00 H new ATOM 0 HA ASN A 25 2.564 -8.291 -8.897 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.194 -9.929 -10.878 1.00 0.00 H new ATOM 0 HB3 ASN A 25 3.683 -8.446 -11.675 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.432 -7.831 -9.344 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.173 -6.963 -10.227 1.00 0.00 H new ATOM 427 N ALA A 26 1.319 -5.902 -10.246 1.00 0.00 N ATOM 428 CA ALA A 26 1.283 -4.436 -10.157 1.00 0.00 C ATOM 429 C ALA A 26 1.627 -3.917 -8.738 1.00 0.00 C ATOM 430 O ALA A 26 1.629 -4.669 -7.761 1.00 0.00 O ATOM 431 CB ALA A 26 -0.090 -3.945 -10.633 1.00 0.00 C ATOM 0 H ALA A 26 0.414 -6.334 -10.435 1.00 0.00 H new ATOM 0 HA ALA A 26 2.057 -4.027 -10.807 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.129 -2.857 -10.571 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.250 -4.256 -11.665 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.868 -4.372 -10.001 1.00 0.00 H new ATOM 437 N SER A 27 1.943 -2.622 -8.602 1.00 0.00 N ATOM 438 CA SER A 27 2.280 -1.975 -7.320 1.00 0.00 C ATOM 439 C SER A 27 1.772 -0.529 -7.271 1.00 0.00 C ATOM 440 O SER A 27 1.870 0.181 -8.274 1.00 0.00 O ATOM 441 CB SER A 27 3.793 -2.016 -7.113 1.00 0.00 C ATOM 442 OG SER A 27 4.161 -3.352 -6.843 1.00 0.00 O ATOM 0 H SER A 27 1.973 -1.980 -9.394 1.00 0.00 H new ATOM 0 HA SER A 27 1.787 -2.522 -6.516 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.309 -1.651 -8.001 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.082 -1.367 -6.287 1.00 0.00 H new ATOM 0 HG SER A 27 3.363 -3.869 -6.605 1.00 0.00 H new ATOM 448 N GLN A 28 1.240 -0.096 -6.119 1.00 0.00 N ATOM 449 CA GLN A 28 0.716 1.255 -5.871 1.00 0.00 C ATOM 450 C GLN A 28 0.853 1.658 -4.397 1.00 0.00 C ATOM 451 O GLN A 28 0.861 0.816 -3.504 1.00 0.00 O ATOM 452 CB GLN A 28 -0.785 1.330 -6.241 1.00 0.00 C ATOM 453 CG GLN A 28 -1.081 1.444 -7.742 1.00 0.00 C ATOM 454 CD GLN A 28 -0.469 2.697 -8.356 1.00 0.00 C ATOM 455 OE1 GLN A 28 -1.017 3.785 -8.278 1.00 0.00 O ATOM 456 NE2 GLN A 28 0.707 2.588 -8.942 1.00 0.00 N ATOM 0 H GLN A 28 1.160 -0.701 -5.302 1.00 0.00 H new ATOM 0 HA GLN A 28 1.302 1.935 -6.489 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -1.283 0.441 -5.855 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.226 2.188 -5.733 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.693 0.564 -8.255 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.160 1.455 -7.898 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.163 1.678 -9.006 1.00 0.00 H new ATOM 0 HE22 GLN A 28 1.161 3.414 -9.332 1.00 0.00 H new ATOM 465 N PHE A 29 0.885 2.969 -4.139 1.00 0.00 N ATOM 466 CA PHE A 29 0.797 3.547 -2.793 1.00 0.00 C ATOM 467 C PHE A 29 -0.655 3.681 -2.296 1.00 0.00 C ATOM 468 O PHE A 29 -0.885 3.850 -1.094 1.00 0.00 O ATOM 469 CB PHE A 29 1.567 4.871 -2.745 1.00 0.00 C ATOM 470 CG PHE A 29 3.038 4.732 -3.110 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.874 3.875 -2.366 1.00 0.00 C ATOM 472 CD2 PHE A 29 3.570 5.436 -4.208 1.00 0.00 C ATOM 473 CE1 PHE A 29 5.228 3.722 -2.714 1.00 0.00 C ATOM 474 CE2 PHE A 29 4.925 5.285 -4.555 1.00 0.00 C ATOM 475 CZ PHE A 29 5.754 4.429 -3.809 1.00 0.00 C ATOM 0 H PHE A 29 0.974 3.672 -4.873 1.00 0.00 H new ATOM 0 HA PHE A 29 1.268 2.856 -2.094 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.097 5.580 -3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.488 5.292 -1.743 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.472 3.332 -1.523 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.936 6.093 -4.785 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.863 3.062 -2.141 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.329 5.828 -5.396 1.00 0.00 H new ATOM 0 HZ PHE A 29 6.794 4.315 -4.077 1.00 0.00 H new ATOM 485 N GLU A 30 -1.638 3.662 -3.211 1.00 0.00 N ATOM 486 CA GLU A 30 -3.049 3.571 -2.841 1.00 0.00 C ATOM 487 C GLU A 30 -3.427 2.176 -2.330 1.00 0.00 C ATOM 488 O GLU A 30 -3.099 1.168 -2.949 1.00 0.00 O ATOM 489 CB GLU A 30 -3.967 4.075 -3.964 1.00 0.00 C ATOM 490 CG GLU A 30 -5.438 4.223 -3.529 1.00 0.00 C ATOM 491 CD GLU A 30 -5.587 4.931 -2.174 1.00 0.00 C ATOM 492 OE1 GLU A 30 -4.979 6.000 -1.956 1.00 0.00 O ATOM 493 OE2 GLU A 30 -6.182 4.327 -1.253 1.00 0.00 O ATOM 0 H GLU A 30 -1.474 3.709 -4.217 1.00 0.00 H new ATOM 0 HA GLU A 30 -3.206 4.244 -1.998 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.601 5.039 -4.318 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.912 3.385 -4.806 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.983 4.783 -4.289 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.897 3.236 -3.471 1.00 0.00 H new ATOM 500 N ARG A 31 -4.091 2.151 -1.166 1.00 0.00 N ATOM 501 CA ARG A 31 -4.544 0.966 -0.429 1.00 0.00 C ATOM 502 C ARG A 31 -5.968 0.576 -0.872 1.00 0.00 C ATOM 503 O ARG A 31 -6.906 1.273 -0.482 1.00 0.00 O ATOM 504 CB ARG A 31 -4.500 1.255 1.089 1.00 0.00 C ATOM 505 CG ARG A 31 -3.097 1.560 1.663 1.00 0.00 C ATOM 506 CD ARG A 31 -2.917 2.937 2.326 1.00 0.00 C ATOM 507 NE ARG A 31 -2.634 4.010 1.356 1.00 0.00 N ATOM 508 CZ ARG A 31 -3.500 4.814 0.761 1.00 0.00 C ATOM 509 NH1 ARG A 31 -4.789 4.727 0.971 1.00 0.00 N ATOM 510 NH2 ARG A 31 -3.080 5.659 -0.141 1.00 0.00 N ATOM 0 H ARG A 31 -4.341 3.014 -0.684 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.881 0.128 -0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.153 2.102 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -4.912 0.396 1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.853 0.792 2.397 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.370 1.471 0.856 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.820 3.187 2.883 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.102 2.883 3.048 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.653 4.149 1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.155 4.022 1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.427 5.364 0.495 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.090 5.696 -0.383 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.742 6.282 -0.604 1.00 0.00 H new ATOM 524 N PRO A 32 -6.196 -0.485 -1.682 1.00 0.00 N ATOM 525 CA PRO A 32 -7.543 -0.781 -2.187 1.00 0.00 C ATOM 526 C PRO A 32 -8.522 -1.436 -1.227 1.00 0.00 C ATOM 527 O PRO A 32 -9.726 -1.487 -1.477 1.00 0.00 O ATOM 528 CB PRO A 32 -7.351 -1.651 -3.409 1.00 0.00 C ATOM 529 CG PRO A 32 -5.906 -1.416 -3.809 1.00 0.00 C ATOM 530 CD PRO A 32 -5.244 -1.285 -2.442 1.00 0.00 C ATOM 0 HA PRO A 32 -8.020 0.179 -2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -7.536 -2.701 -3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -8.036 -1.371 -4.209 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.498 -2.245 -4.387 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.786 -0.517 -4.413 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.078 -2.259 -1.981 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.272 -0.796 -2.511 1.00 0.00 H new ATOM 538 N SER A 33 -7.969 -1.910 -0.128 1.00 0.00 N ATOM 539 CA SER A 33 -8.660 -2.400 1.071 1.00 0.00 C ATOM 540 C SER A 33 -9.238 -1.198 1.850 1.00 0.00 C ATOM 541 O SER A 33 -8.841 -0.929 2.987 1.00 0.00 O ATOM 542 CB SER A 33 -7.702 -3.248 1.924 1.00 0.00 C ATOM 543 OG SER A 33 -6.735 -2.417 2.534 1.00 0.00 O ATOM 0 H SER A 33 -6.955 -1.971 -0.032 1.00 0.00 H new ATOM 0 HA SER A 33 -9.491 -3.047 0.791 1.00 0.00 H new ATOM 0 HB2 SER A 33 -8.262 -3.788 2.687 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.211 -3.995 1.300 1.00 0.00 H new ATOM 0 HG SER A 33 -7.184 -1.692 3.016 1.00 0.00 H new ATOM 549 N GLY A 34 -10.118 -0.448 1.179 1.00 0.00 N ATOM 550 CA GLY A 34 -10.668 0.853 1.567 1.00 0.00 C ATOM 551 C GLY A 34 -10.472 1.859 0.437 1.00 0.00 C ATOM 552 O GLY A 34 -10.440 3.076 0.717 1.00 0.00 O ATOM 553 OXT GLY A 34 -10.303 1.424 -0.730 1.00 0.00 O ATOM 0 H GLY A 34 -10.492 -0.759 0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.729 0.755 1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.177 1.210 2.472 1.00 0.00 H new TER 557 GLY A 34