USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 249 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 20 ASN : amide:sc= -0.199 K(o=-0.2,f=-6.4!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.485 K(o=1.3,f=-8.1!) USER MOD Set 2.2: A 15 THR OG1 : rot 85:sc= 0.863 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 176:sc= 0 (180deg=-0.0245) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.978 K(o=0.98,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.931 -2.665 3.249 1.00 0.00 N ATOM 2 CA LYS A 1 -10.619 -1.981 3.403 1.00 0.00 C ATOM 3 C LYS A 1 -9.896 -1.833 2.061 1.00 0.00 C ATOM 4 O LYS A 1 -9.878 -0.735 1.499 1.00 0.00 O ATOM 5 CB LYS A 1 -9.743 -2.647 4.492 1.00 0.00 C ATOM 6 CG LYS A 1 -8.353 -1.997 4.648 1.00 0.00 C ATOM 7 CD LYS A 1 -7.473 -2.794 5.618 1.00 0.00 C ATOM 8 CE LYS A 1 -6.038 -2.254 5.584 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.170 -3.007 6.526 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.391 -2.747 4.178 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.538 -2.113 2.610 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.783 -3.614 2.851 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.818 -0.969 3.756 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.266 -2.600 5.447 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.616 -3.702 4.250 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.865 -1.938 3.675 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.465 -0.975 5.011 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.874 -2.723 6.629 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.480 -3.850 5.346 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.639 -2.332 4.573 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.036 -1.196 5.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.203 -2.626 6.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.542 -2.911 7.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -5.157 -4.012 6.258 1.00 0.00 H new ATOM 25 N LEU A 2 -9.258 -2.900 1.566 1.00 0.00 N ATOM 26 CA LEU A 2 -8.358 -2.905 0.407 1.00 0.00 C ATOM 27 C LEU A 2 -9.040 -3.547 -0.829 1.00 0.00 C ATOM 28 O LEU A 2 -9.831 -4.481 -0.643 1.00 0.00 O ATOM 29 CB LEU A 2 -7.082 -3.643 0.858 1.00 0.00 C ATOM 30 CG LEU A 2 -5.833 -3.479 -0.019 1.00 0.00 C ATOM 31 CD1 LEU A 2 -5.284 -2.052 0.037 1.00 0.00 C ATOM 32 CD2 LEU A 2 -4.732 -4.391 0.516 1.00 0.00 C ATOM 0 H LEU A 2 -9.360 -3.826 1.982 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.102 -1.896 0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.835 -3.307 1.865 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.312 -4.706 0.924 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.117 -3.723 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.400 -1.977 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.044 -1.356 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.016 -1.805 1.064 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.839 -4.283 -0.100 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.499 -4.116 1.545 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.071 -5.427 0.486 1.00 0.00 H new ATOM 44 N PRO A 3 -8.785 -3.091 -2.074 1.00 0.00 N ATOM 45 CA PRO A 3 -9.449 -3.629 -3.267 1.00 0.00 C ATOM 46 C PRO A 3 -9.050 -5.085 -3.591 1.00 0.00 C ATOM 47 O PRO A 3 -8.005 -5.555 -3.121 1.00 0.00 O ATOM 48 CB PRO A 3 -9.087 -2.695 -4.428 1.00 0.00 C ATOM 49 CG PRO A 3 -8.530 -1.442 -3.760 1.00 0.00 C ATOM 50 CD PRO A 3 -7.950 -1.962 -2.449 1.00 0.00 C ATOM 0 HA PRO A 3 -10.524 -3.666 -3.092 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -8.350 -3.152 -5.089 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.961 -2.464 -5.037 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.767 -0.965 -4.375 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -9.309 -0.700 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.911 -2.267 -2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -7.966 -1.190 -1.680 1.00 0.00 H new ATOM 58 N PRO A 4 -9.825 -5.802 -4.432 1.00 0.00 N ATOM 59 CA PRO A 4 -9.518 -7.173 -4.847 1.00 0.00 C ATOM 60 C PRO A 4 -8.117 -7.333 -5.457 1.00 0.00 C ATOM 61 O PRO A 4 -7.653 -6.490 -6.229 1.00 0.00 O ATOM 62 CB PRO A 4 -10.615 -7.565 -5.845 1.00 0.00 C ATOM 63 CG PRO A 4 -11.794 -6.688 -5.426 1.00 0.00 C ATOM 64 CD PRO A 4 -11.110 -5.395 -4.988 1.00 0.00 C ATOM 0 HA PRO A 4 -9.503 -7.829 -3.977 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -10.313 -7.369 -6.874 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.858 -8.626 -5.780 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.487 -6.520 -6.250 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -12.366 -7.139 -4.615 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.976 -4.717 -5.831 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.709 -4.866 -4.246 1.00 0.00 H new ATOM 72 N GLY A 5 -7.440 -8.429 -5.107 1.00 0.00 N ATOM 73 CA GLY A 5 -6.092 -8.783 -5.574 1.00 0.00 C ATOM 74 C GLY A 5 -4.931 -8.033 -4.906 1.00 0.00 C ATOM 75 O GLY A 5 -3.823 -8.568 -4.863 1.00 0.00 O ATOM 0 H GLY A 5 -7.828 -9.122 -4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.945 -9.852 -5.420 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.043 -8.606 -6.648 1.00 0.00 H new ATOM 79 N TRP A 6 -5.153 -6.841 -4.344 1.00 0.00 N ATOM 80 CA TRP A 6 -4.132 -6.101 -3.591 1.00 0.00 C ATOM 81 C TRP A 6 -3.877 -6.654 -2.182 1.00 0.00 C ATOM 82 O TRP A 6 -4.798 -7.089 -1.488 1.00 0.00 O ATOM 83 CB TRP A 6 -4.449 -4.601 -3.545 1.00 0.00 C ATOM 84 CG TRP A 6 -4.334 -3.883 -4.854 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.347 -3.709 -5.729 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.125 -3.475 -5.571 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.875 -3.128 -6.889 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.504 -2.987 -6.858 1.00 0.00 C ATOM 89 CE3 TRP A 6 -1.747 -3.458 -5.259 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.568 -2.512 -7.789 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -0.799 -2.969 -6.182 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.206 -2.504 -7.445 1.00 0.00 C ATOM 0 H TRP A 6 -6.050 -6.359 -4.398 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.202 -6.245 -4.141 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.463 -4.472 -3.166 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.778 -4.126 -2.829 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.376 -3.984 -5.548 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.465 -2.840 -7.669 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.415 -3.825 -4.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.890 -2.157 -8.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.248 -2.952 -5.916 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.472 -2.141 -8.150 1.00 0.00 H new ATOM 103 N GLU A 7 -2.621 -6.578 -1.745 1.00 0.00 N ATOM 104 CA GLU A 7 -2.127 -6.905 -0.406 1.00 0.00 C ATOM 105 C GLU A 7 -1.006 -5.936 0.019 1.00 0.00 C ATOM 106 O GLU A 7 -0.246 -5.438 -0.818 1.00 0.00 O ATOM 107 CB GLU A 7 -1.641 -8.369 -0.363 1.00 0.00 C ATOM 108 CG GLU A 7 -2.751 -9.418 -0.177 1.00 0.00 C ATOM 109 CD GLU A 7 -3.508 -9.320 1.167 1.00 0.00 C ATOM 110 OE1 GLU A 7 -3.089 -8.564 2.080 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.522 -10.041 1.334 1.00 0.00 O ATOM 0 H GLU A 7 -1.869 -6.265 -2.359 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.946 -6.793 0.304 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.108 -8.586 -1.289 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.923 -8.474 0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.468 -9.318 -0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.311 -10.412 -0.260 1.00 0.00 H new ATOM 118 N LYS A 8 -0.894 -5.651 1.323 1.00 0.00 N ATOM 119 CA LYS A 8 0.154 -4.779 1.890 1.00 0.00 C ATOM 120 C LYS A 8 1.531 -5.445 1.977 1.00 0.00 C ATOM 121 O LYS A 8 1.640 -6.650 2.230 1.00 0.00 O ATOM 122 CB LYS A 8 -0.271 -4.184 3.243 1.00 0.00 C ATOM 123 CG LYS A 8 -1.181 -2.973 3.000 1.00 0.00 C ATOM 124 CD LYS A 8 -1.616 -2.257 4.286 1.00 0.00 C ATOM 125 CE LYS A 8 -0.448 -1.452 4.877 1.00 0.00 C ATOM 126 NZ LYS A 8 -0.839 -0.736 6.120 1.00 0.00 N ATOM 0 H LYS A 8 -1.534 -6.022 2.026 1.00 0.00 H new ATOM 0 HA LYS A 8 0.266 -3.959 1.180 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.795 -4.934 3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.608 -3.884 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.661 -2.262 2.358 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.069 -3.300 2.459 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.453 -1.592 4.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.967 -2.988 5.015 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.383 -2.123 5.091 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.094 -0.732 4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.023 -0.205 6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.615 -0.076 5.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.153 -1.425 6.833 1.00 0.00 H new ATOM 140 N ARG A 9 2.581 -4.649 1.773 1.00 0.00 N ATOM 141 CA ARG A 9 4.006 -5.023 1.869 1.00 0.00 C ATOM 142 C ARG A 9 4.843 -3.975 2.597 1.00 0.00 C ATOM 143 O ARG A 9 4.401 -2.853 2.853 1.00 0.00 O ATOM 144 CB ARG A 9 4.601 -5.262 0.467 1.00 0.00 C ATOM 145 CG ARG A 9 3.994 -6.424 -0.313 1.00 0.00 C ATOM 146 CD ARG A 9 4.232 -7.784 0.355 1.00 0.00 C ATOM 147 NE ARG A 9 3.602 -8.882 -0.404 1.00 0.00 N ATOM 148 CZ ARG A 9 2.519 -9.561 -0.068 1.00 0.00 C ATOM 149 NH1 ARG A 9 2.194 -10.636 -0.726 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.737 -9.208 0.913 1.00 0.00 N ATOM 0 H ARG A 9 2.461 -3.668 1.521 1.00 0.00 H new ATOM 0 HA ARG A 9 4.042 -5.943 2.452 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.482 -4.351 -0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.672 -5.436 0.570 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.922 -6.261 -0.421 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.417 -6.440 -1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 9 5.303 -7.966 0.438 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.833 -7.766 1.369 1.00 0.00 H new ATOM 0 HE ARG A 9 4.050 -9.145 -1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.775 -10.955 -1.501 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.358 -11.160 -0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.950 -8.374 1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.912 -9.766 1.134 1.00 0.00 H new ATOM 164 N MET A 10 6.084 -4.352 2.887 1.00 0.00 N ATOM 165 CA MET A 10 7.088 -3.493 3.526 1.00 0.00 C ATOM 166 C MET A 10 8.524 -3.935 3.187 1.00 0.00 C ATOM 167 O MET A 10 8.852 -5.124 3.240 1.00 0.00 O ATOM 168 CB MET A 10 6.857 -3.468 5.050 1.00 0.00 C ATOM 169 CG MET A 10 7.715 -2.421 5.776 1.00 0.00 C ATOM 170 SD MET A 10 7.732 -2.567 7.587 1.00 0.00 S ATOM 171 CE MET A 10 6.039 -2.063 8.001 1.00 0.00 C ATOM 0 H MET A 10 6.434 -5.288 2.680 1.00 0.00 H new ATOM 0 HA MET A 10 6.972 -2.483 3.133 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.804 -3.266 5.248 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.075 -4.454 5.460 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.739 -2.495 5.411 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.353 -1.428 5.510 1.00 0.00 H new ATOM 0 HE1 MET A 10 5.879 -2.171 9.074 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.889 -1.022 7.715 1.00 0.00 H new ATOM 0 HE3 MET A 10 5.330 -2.693 7.463 1.00 0.00 H new ATOM 181 N PHE A 11 9.381 -2.969 2.852 1.00 0.00 N ATOM 182 CA PHE A 11 10.829 -3.127 2.693 1.00 0.00 C ATOM 183 C PHE A 11 11.621 -3.409 3.982 1.00 0.00 C ATOM 184 O PHE A 11 11.188 -3.038 5.075 1.00 0.00 O ATOM 185 CB PHE A 11 11.410 -1.930 1.921 1.00 0.00 C ATOM 186 CG PHE A 11 11.111 -1.916 0.434 1.00 0.00 C ATOM 187 CD1 PHE A 11 11.814 -2.769 -0.438 1.00 0.00 C ATOM 188 CD2 PHE A 11 10.145 -1.032 -0.085 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.550 -2.741 -1.820 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.885 -1.001 -1.468 1.00 0.00 C ATOM 191 CZ PHE A 11 10.585 -1.857 -2.334 1.00 0.00 C ATOM 0 H PHE A 11 9.072 -2.013 2.676 1.00 0.00 H new ATOM 0 HA PHE A 11 10.954 -4.042 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.024 -1.011 2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 11 12.491 -1.919 2.058 1.00 0.00 H new ATOM 0 HD1 PHE A 11 12.558 -3.447 -0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 11 9.602 -0.376 0.580 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.089 -3.399 -2.486 1.00 0.00 H new ATOM 0 HE2 PHE A 11 9.147 -0.319 -1.863 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.382 -1.836 -3.395 1.00 0.00 H new ATOM 201 N ALA A 12 12.824 -3.982 3.864 1.00 0.00 N ATOM 202 CA ALA A 12 13.724 -4.220 5.002 1.00 0.00 C ATOM 203 C ALA A 12 14.162 -2.927 5.734 1.00 0.00 C ATOM 204 O ALA A 12 14.537 -2.975 6.909 1.00 0.00 O ATOM 205 CB ALA A 12 14.937 -5.003 4.483 1.00 0.00 C ATOM 0 H ALA A 12 13.204 -4.296 2.971 1.00 0.00 H new ATOM 0 HA ALA A 12 13.181 -4.792 5.755 1.00 0.00 H new ATOM 0 HB1 ALA A 12 15.625 -5.196 5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 12 14.604 -5.950 4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 12 15.445 -4.420 3.715 1.00 0.00 H new ATOM 211 N ASN A 13 14.086 -1.770 5.063 1.00 0.00 N ATOM 212 CA ASN A 13 14.354 -0.442 5.632 1.00 0.00 C ATOM 213 C ASN A 13 13.161 0.175 6.414 1.00 0.00 C ATOM 214 O ASN A 13 13.302 1.260 6.983 1.00 0.00 O ATOM 215 CB ASN A 13 14.859 0.485 4.502 1.00 0.00 C ATOM 216 CG ASN A 13 13.822 0.830 3.440 1.00 0.00 C ATOM 217 OD1 ASN A 13 12.623 0.655 3.646 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.267 1.378 2.317 1.00 0.00 N ATOM 0 H ASN A 13 13.828 -1.731 4.077 1.00 0.00 H new ATOM 0 HA ASN A 13 15.126 -0.557 6.393 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.223 1.411 4.947 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.711 0.009 4.016 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.608 1.668 1.595 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.269 1.510 2.176 1.00 0.00 H new ATOM 224 N GLY A 14 11.992 -0.483 6.437 1.00 0.00 N ATOM 225 CA GLY A 14 10.771 -0.009 7.108 1.00 0.00 C ATOM 226 C GLY A 14 9.805 0.825 6.245 1.00 0.00 C ATOM 227 O GLY A 14 8.919 1.483 6.794 1.00 0.00 O ATOM 0 H GLY A 14 11.866 -1.384 5.977 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.230 -0.875 7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.064 0.589 7.971 1.00 0.00 H new ATOM 231 N THR A 15 9.936 0.806 4.912 1.00 0.00 N ATOM 232 CA THR A 15 9.086 1.564 3.970 1.00 0.00 C ATOM 233 C THR A 15 7.937 0.689 3.467 1.00 0.00 C ATOM 234 O THR A 15 8.168 -0.426 3.007 1.00 0.00 O ATOM 235 CB THR A 15 9.926 2.023 2.766 1.00 0.00 C ATOM 236 OG1 THR A 15 10.973 2.861 3.204 1.00 0.00 O ATOM 237 CG2 THR A 15 9.147 2.771 1.690 1.00 0.00 C ATOM 0 H THR A 15 10.652 0.251 4.442 1.00 0.00 H new ATOM 0 HA THR A 15 8.679 2.430 4.492 1.00 0.00 H new ATOM 0 HB THR A 15 10.295 1.103 2.313 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.738 2.313 3.478 1.00 0.00 H new ATOM 0 HG21 THR A 15 9.822 3.054 0.883 1.00 0.00 H new ATOM 0 HG22 THR A 15 8.360 2.127 1.296 1.00 0.00 H new ATOM 0 HG23 THR A 15 8.701 3.667 2.121 1.00 0.00 H new ATOM 245 N VAL A 16 6.699 1.190 3.512 1.00 0.00 N ATOM 246 CA VAL A 16 5.475 0.424 3.197 1.00 0.00 C ATOM 247 C VAL A 16 5.084 0.638 1.729 1.00 0.00 C ATOM 248 O VAL A 16 5.228 1.739 1.191 1.00 0.00 O ATOM 249 CB VAL A 16 4.333 0.866 4.140 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.955 0.299 3.777 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.644 0.434 5.580 1.00 0.00 C ATOM 0 H VAL A 16 6.509 2.158 3.773 1.00 0.00 H new ATOM 0 HA VAL A 16 5.662 -0.639 3.348 1.00 0.00 H new ATOM 0 HB VAL A 16 4.283 1.950 4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.214 0.660 4.490 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.681 0.624 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.990 -0.790 3.809 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.834 0.750 6.238 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.743 -0.651 5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.576 0.896 5.905 1.00 0.00 H new ATOM 261 N TYR A 17 4.573 -0.415 1.086 1.00 0.00 N ATOM 262 CA TYR A 17 4.058 -0.389 -0.289 1.00 0.00 C ATOM 263 C TYR A 17 2.929 -1.421 -0.474 1.00 0.00 C ATOM 264 O TYR A 17 2.525 -2.109 0.468 1.00 0.00 O ATOM 265 CB TYR A 17 5.208 -0.620 -1.292 1.00 0.00 C ATOM 266 CG TYR A 17 5.890 -1.981 -1.270 1.00 0.00 C ATOM 267 CD1 TYR A 17 6.940 -2.230 -0.364 1.00 0.00 C ATOM 268 CD2 TYR A 17 5.536 -2.967 -2.216 1.00 0.00 C ATOM 269 CE1 TYR A 17 7.659 -3.440 -0.428 1.00 0.00 C ATOM 270 CE2 TYR A 17 6.255 -4.176 -2.286 1.00 0.00 C ATOM 271 CZ TYR A 17 7.329 -4.409 -1.400 1.00 0.00 C ATOM 272 OH TYR A 17 8.024 -5.575 -1.471 1.00 0.00 O ATOM 0 H TYR A 17 4.503 -1.336 1.518 1.00 0.00 H new ATOM 0 HA TYR A 17 3.631 0.595 -0.484 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.818 -0.454 -2.296 1.00 0.00 H new ATOM 0 HB3 TYR A 17 5.968 0.141 -1.115 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.194 -1.491 0.382 1.00 0.00 H new ATOM 0 HD2 TYR A 17 4.710 -2.793 -2.889 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.464 -3.626 0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.985 -4.924 -3.017 1.00 0.00 H new ATOM 0 HH TYR A 17 7.664 -6.127 -2.196 1.00 0.00 H new ATOM 282 N TYR A 18 2.406 -1.516 -1.695 1.00 0.00 N ATOM 283 CA TYR A 18 1.296 -2.376 -2.093 1.00 0.00 C ATOM 284 C TYR A 18 1.652 -3.333 -3.232 1.00 0.00 C ATOM 285 O TYR A 18 2.387 -2.966 -4.152 1.00 0.00 O ATOM 286 CB TYR A 18 0.068 -1.517 -2.417 1.00 0.00 C ATOM 287 CG TYR A 18 -0.469 -0.778 -1.210 1.00 0.00 C ATOM 288 CD1 TYR A 18 0.038 0.495 -0.879 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.467 -1.368 -0.415 1.00 0.00 C ATOM 290 CE1 TYR A 18 -0.425 1.164 0.268 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.960 -0.683 0.710 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.421 0.572 1.073 1.00 0.00 C ATOM 293 OH TYR A 18 -1.871 1.219 2.181 1.00 0.00 O ATOM 0 H TYR A 18 2.766 -0.965 -2.474 1.00 0.00 H new ATOM 0 HA TYR A 18 1.058 -3.023 -1.249 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.329 -0.796 -3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.717 -2.154 -2.826 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.784 0.958 -1.508 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.854 -2.344 -0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.019 2.129 0.532 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.754 -1.118 1.299 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.557 0.675 2.622 1.00 0.00 H new ATOM 303 N PHE A 19 1.118 -4.552 -3.185 1.00 0.00 N ATOM 304 CA PHE A 19 1.379 -5.628 -4.141 1.00 0.00 C ATOM 305 C PHE A 19 0.129 -6.385 -4.589 1.00 0.00 C ATOM 306 O PHE A 19 -0.659 -6.822 -3.750 1.00 0.00 O ATOM 307 CB PHE A 19 2.481 -6.545 -3.599 1.00 0.00 C ATOM 308 CG PHE A 19 2.692 -7.845 -4.351 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.495 -7.851 -5.507 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.129 -9.050 -3.886 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.736 -9.050 -6.197 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.399 -10.256 -4.559 1.00 0.00 C ATOM 313 CZ PHE A 19 3.193 -10.256 -5.720 1.00 0.00 C ATOM 0 H PHE A 19 0.466 -4.829 -2.451 1.00 0.00 H new ATOM 0 HA PHE A 19 1.736 -5.166 -5.062 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.420 -5.991 -3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.251 -6.782 -2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.928 -6.929 -5.865 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.491 -9.048 -3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.338 -9.046 -7.094 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.995 -11.184 -4.183 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.385 -11.181 -6.244 1.00 0.00 H new ATOM 323 N ASN A 20 -0.071 -6.548 -5.894 1.00 0.00 N ATOM 324 CA ASN A 20 -1.178 -7.321 -6.441 1.00 0.00 C ATOM 325 C ASN A 20 -0.726 -8.779 -6.620 1.00 0.00 C ATOM 326 O ASN A 20 0.052 -9.083 -7.526 1.00 0.00 O ATOM 327 CB ASN A 20 -1.646 -6.657 -7.744 1.00 0.00 C ATOM 328 CG ASN A 20 -2.928 -7.277 -8.271 1.00 0.00 C ATOM 329 OD1 ASN A 20 -3.142 -8.480 -8.220 1.00 0.00 O ATOM 330 ND2 ASN A 20 -3.803 -6.484 -8.845 1.00 0.00 N ATOM 0 H ASN A 20 0.537 -6.143 -6.606 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.034 -7.337 -5.767 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.803 -5.592 -7.572 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.864 -6.747 -8.498 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.657 -6.872 -9.246 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.629 -5.480 -8.890 1.00 0.00 H new ATOM 337 N HIS A 21 -1.199 -9.690 -5.767 1.00 0.00 N ATOM 338 CA HIS A 21 -0.750 -11.092 -5.785 1.00 0.00 C ATOM 339 C HIS A 21 -1.277 -11.883 -6.995 1.00 0.00 C ATOM 340 O HIS A 21 -0.699 -12.908 -7.361 1.00 0.00 O ATOM 341 CB HIS A 21 -1.081 -11.771 -4.443 1.00 0.00 C ATOM 342 CG HIS A 21 -2.404 -12.504 -4.405 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.583 -13.880 -4.596 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.629 -11.923 -4.274 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.912 -14.090 -4.558 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.562 -12.933 -4.354 1.00 0.00 N ATOM 0 H HIS A 21 -1.896 -9.485 -5.051 1.00 0.00 H new ATOM 0 HA HIS A 21 0.333 -11.089 -5.907 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.285 -12.477 -4.204 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.080 -11.013 -3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.830 -10.871 -4.134 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.388 -15.052 -4.675 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.573 -12.821 -4.272 1.00 0.00 H new ATOM 354 N ILE A 22 -2.346 -11.397 -7.637 1.00 0.00 N ATOM 355 CA ILE A 22 -2.979 -12.030 -8.800 1.00 0.00 C ATOM 356 C ILE A 22 -2.203 -11.713 -10.091 1.00 0.00 C ATOM 357 O ILE A 22 -2.014 -12.585 -10.942 1.00 0.00 O ATOM 358 CB ILE A 22 -4.462 -11.587 -8.893 1.00 0.00 C ATOM 359 CG1 ILE A 22 -5.179 -11.931 -7.563 1.00 0.00 C ATOM 360 CG2 ILE A 22 -5.156 -12.260 -10.089 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.687 -11.672 -7.511 1.00 0.00 C ATOM 0 H ILE A 22 -2.806 -10.531 -7.355 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.954 -13.113 -8.675 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.510 -10.510 -9.053 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -5.007 -12.985 -7.346 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.707 -11.359 -6.764 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -6.196 -11.936 -10.136 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -4.646 -11.979 -11.011 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -5.119 -13.343 -9.969 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.071 -11.952 -6.530 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.881 -10.614 -7.688 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -7.185 -12.265 -8.278 1.00 0.00 H new ATOM 373 N THR A 23 -1.733 -10.468 -10.224 1.00 0.00 N ATOM 374 CA THR A 23 -1.080 -9.909 -11.428 1.00 0.00 C ATOM 375 C THR A 23 0.429 -9.658 -11.324 1.00 0.00 C ATOM 376 O THR A 23 1.077 -9.347 -12.327 1.00 0.00 O ATOM 377 CB THR A 23 -1.804 -8.640 -11.907 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.447 -7.555 -11.082 1.00 0.00 O ATOM 379 CG2 THR A 23 -3.330 -8.723 -11.881 1.00 0.00 C ATOM 0 H THR A 23 -1.797 -9.788 -9.467 1.00 0.00 H new ATOM 0 HA THR A 23 -1.173 -10.703 -12.169 1.00 0.00 H new ATOM 0 HB THR A 23 -1.493 -8.516 -12.944 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.907 -6.746 -11.388 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.752 -7.782 -12.236 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.661 -9.536 -12.527 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.667 -8.910 -10.861 1.00 0.00 H new ATOM 387 N ASN A 24 0.995 -9.792 -10.121 1.00 0.00 N ATOM 388 CA ASN A 24 2.370 -9.439 -9.741 1.00 0.00 C ATOM 389 C ASN A 24 2.735 -7.941 -9.882 1.00 0.00 C ATOM 390 O ASN A 24 3.913 -7.584 -9.781 1.00 0.00 O ATOM 391 CB ASN A 24 3.385 -10.408 -10.385 1.00 0.00 C ATOM 392 CG ASN A 24 3.133 -11.857 -10.006 1.00 0.00 C ATOM 393 OD1 ASN A 24 3.200 -12.246 -8.846 1.00 0.00 O ATOM 394 ND2 ASN A 24 2.879 -12.719 -10.968 1.00 0.00 N ATOM 0 H ASN A 24 0.472 -10.175 -9.333 1.00 0.00 H new ATOM 0 HA ASN A 24 2.430 -9.579 -8.662 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.340 -10.307 -11.469 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.393 -10.127 -10.080 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.739 -13.705 -10.746 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.822 -12.401 -11.936 1.00 0.00 H new ATOM 401 N ALA A 25 1.756 -7.048 -10.091 1.00 0.00 N ATOM 402 CA ALA A 25 1.972 -5.596 -10.061 1.00 0.00 C ATOM 403 C ALA A 25 2.320 -5.079 -8.645 1.00 0.00 C ATOM 404 O ALA A 25 2.004 -5.720 -7.640 1.00 0.00 O ATOM 405 CB ALA A 25 0.729 -4.897 -10.629 1.00 0.00 C ATOM 0 H ALA A 25 0.791 -7.314 -10.286 1.00 0.00 H new ATOM 0 HA ALA A 25 2.837 -5.360 -10.681 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.879 -3.817 -10.611 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.565 -5.224 -11.656 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.141 -5.153 -10.024 1.00 0.00 H new ATOM 411 N SER A 26 2.947 -3.903 -8.547 1.00 0.00 N ATOM 412 CA SER A 26 3.245 -3.229 -7.268 1.00 0.00 C ATOM 413 C SER A 26 3.304 -1.702 -7.392 1.00 0.00 C ATOM 414 O SER A 26 3.639 -1.166 -8.454 1.00 0.00 O ATOM 415 CB SER A 26 4.534 -3.766 -6.627 1.00 0.00 C ATOM 416 OG SER A 26 5.654 -3.618 -7.485 1.00 0.00 O ATOM 0 H SER A 26 3.269 -3.381 -9.362 1.00 0.00 H new ATOM 0 HA SER A 26 2.408 -3.464 -6.611 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.721 -3.238 -5.692 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.404 -4.819 -6.378 1.00 0.00 H new ATOM 0 HG SER A 26 6.454 -3.969 -7.042 1.00 0.00 H new ATOM 422 N GLN A 27 2.955 -0.997 -6.310 1.00 0.00 N ATOM 423 CA GLN A 27 2.926 0.470 -6.241 1.00 0.00 C ATOM 424 C GLN A 27 3.074 0.980 -4.794 1.00 0.00 C ATOM 425 O GLN A 27 2.701 0.291 -3.845 1.00 0.00 O ATOM 426 CB GLN A 27 1.630 0.989 -6.896 1.00 0.00 C ATOM 427 CG GLN A 27 0.339 0.692 -6.114 1.00 0.00 C ATOM 428 CD GLN A 27 -0.908 1.162 -6.866 1.00 0.00 C ATOM 429 OE1 GLN A 27 -1.099 0.915 -8.051 1.00 0.00 O ATOM 430 NE2 GLN A 27 -1.814 1.856 -6.211 1.00 0.00 N ATOM 0 H GLN A 27 2.678 -1.442 -5.435 1.00 0.00 H new ATOM 0 HA GLN A 27 3.781 0.861 -6.792 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.715 2.067 -7.029 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.543 0.551 -7.890 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.267 -0.379 -5.927 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.383 1.183 -5.142 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.675 2.073 -5.224 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.655 2.177 -6.690 1.00 0.00 H new ATOM 439 N PHE A 28 3.592 2.197 -4.611 1.00 0.00 N ATOM 440 CA PHE A 28 3.658 2.870 -3.304 1.00 0.00 C ATOM 441 C PHE A 28 2.357 3.497 -2.774 1.00 0.00 C ATOM 442 O PHE A 28 2.044 3.398 -1.587 1.00 0.00 O ATOM 443 CB PHE A 28 4.883 3.801 -3.248 1.00 0.00 C ATOM 444 CG PHE A 28 4.843 4.861 -2.162 1.00 0.00 C ATOM 445 CD1 PHE A 28 4.253 6.114 -2.420 1.00 0.00 C ATOM 446 CD2 PHE A 28 5.379 4.591 -0.888 1.00 0.00 C ATOM 447 CE1 PHE A 28 4.190 7.089 -1.408 1.00 0.00 C ATOM 448 CE2 PHE A 28 5.321 5.569 0.123 1.00 0.00 C ATOM 449 CZ PHE A 28 4.726 6.816 -0.136 1.00 0.00 C ATOM 0 H PHE A 28 3.983 2.752 -5.372 1.00 0.00 H new ATOM 0 HA PHE A 28 3.795 2.072 -2.574 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.776 3.192 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.986 4.297 -4.213 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.848 6.327 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.835 3.633 -0.686 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.731 8.046 -1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.734 5.361 1.099 1.00 0.00 H new ATOM 0 HZ PHE A 28 4.680 7.564 0.641 1.00 0.00 H new ATOM 459 N GLU A 29 1.587 4.131 -3.661 1.00 0.00 N ATOM 460 CA GLU A 29 0.328 4.806 -3.319 1.00 0.00 C ATOM 461 C GLU A 29 -0.793 3.806 -2.975 1.00 0.00 C ATOM 462 O GLU A 29 -0.984 2.805 -3.671 1.00 0.00 O ATOM 463 CB GLU A 29 -0.060 5.755 -4.467 1.00 0.00 C ATOM 464 CG GLU A 29 -1.366 6.525 -4.209 1.00 0.00 C ATOM 465 CD GLU A 29 -1.685 7.593 -5.279 1.00 0.00 C ATOM 466 OE1 GLU A 29 -0.897 7.800 -6.236 1.00 0.00 O ATOM 467 OE2 GLU A 29 -2.750 8.249 -5.165 1.00 0.00 O ATOM 0 H GLU A 29 1.822 4.192 -4.652 1.00 0.00 H new ATOM 0 HA GLU A 29 0.475 5.395 -2.414 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.748 6.469 -4.627 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.163 5.178 -5.386 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.192 5.815 -4.161 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.305 7.009 -3.234 1.00 0.00 H new ATOM 474 N ARG A 30 -1.560 4.088 -1.915 1.00 0.00 N ATOM 475 CA ARG A 30 -2.656 3.242 -1.409 1.00 0.00 C ATOM 476 C ARG A 30 -3.757 3.004 -2.473 1.00 0.00 C ATOM 477 O ARG A 30 -4.383 3.978 -2.898 1.00 0.00 O ATOM 478 CB ARG A 30 -3.147 3.860 -0.084 1.00 0.00 C ATOM 479 CG ARG A 30 -4.503 3.403 0.475 1.00 0.00 C ATOM 480 CD ARG A 30 -4.732 1.889 0.575 1.00 0.00 C ATOM 481 NE ARG A 30 -6.032 1.524 -0.018 1.00 0.00 N ATOM 482 CZ ARG A 30 -7.138 1.140 0.587 1.00 0.00 C ATOM 483 NH1 ARG A 30 -7.240 0.981 1.874 1.00 0.00 N ATOM 484 NH2 ARG A 30 -8.192 0.901 -0.129 1.00 0.00 N ATOM 0 H ARG A 30 -1.434 4.938 -1.366 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.305 2.232 -1.199 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.391 3.662 0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.190 4.941 -0.217 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.623 3.832 1.470 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.289 3.825 -0.151 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.930 1.359 0.062 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.702 1.579 1.619 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.082 1.576 -1.035 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.435 1.156 2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.125 0.681 2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.156 1.011 -1.142 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.057 0.603 0.321 1.00 0.00 H new ATOM 498 N PRO A 31 -4.013 1.746 -2.907 1.00 0.00 N ATOM 499 CA PRO A 31 -4.957 1.415 -3.982 1.00 0.00 C ATOM 500 C PRO A 31 -6.399 1.881 -3.722 1.00 0.00 C ATOM 501 O PRO A 31 -7.003 1.517 -2.708 1.00 0.00 O ATOM 502 CB PRO A 31 -4.886 -0.113 -4.141 1.00 0.00 C ATOM 503 CG PRO A 31 -3.481 -0.468 -3.669 1.00 0.00 C ATOM 504 CD PRO A 31 -3.231 0.559 -2.576 1.00 0.00 C ATOM 0 HA PRO A 31 -4.673 1.945 -4.891 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -5.647 -0.612 -3.541 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -5.047 -0.415 -5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -3.427 -1.488 -3.288 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -2.751 -0.389 -4.474 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -3.525 0.164 -1.604 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -2.170 0.803 -2.513 1.00 0.00 H new