USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 22 ASN : amide:sc= -2.63! C(o=-2.6!,f=-13!) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -138:sc= -0.7 (180deg=-2.91!) USER MOD Single : A 11 THR OG1 : rot 27:sc= 0.119 USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.02) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 111:sc= 0.868 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0263 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0.00965 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.517 -8.872 -3.911 1.00 2.27 N ATOM 2 CA MET A 1 -0.577 -8.785 -5.368 1.00 1.97 C ATOM 3 C MET A 1 -1.855 -8.084 -5.837 1.00 1.69 C ATOM 4 O MET A 1 -1.785 -7.147 -6.633 1.00 1.69 O ATOM 5 CB MET A 1 -0.469 -10.175 -6.004 1.00 2.43 C ATOM 6 CG MET A 1 0.801 -10.915 -5.630 1.00 3.07 C ATOM 7 SD MET A 1 0.829 -12.600 -6.266 1.00 4.06 S ATOM 8 CE MET A 1 2.366 -13.190 -5.566 1.00 4.62 C ATOM 0 H1 MET A 1 0.448 -8.656 -3.590 1.00 2.27 H new ATOM 0 H2 MET A 1 -1.182 -8.189 -3.495 1.00 2.27 H new ATOM 0 H3 MET A 1 -0.775 -9.833 -3.610 1.00 2.27 H new ATOM 0 HA MET A 1 0.274 -8.186 -5.693 1.00 1.97 H new ATOM 0 HB2 MET A 1 -1.330 -10.772 -5.702 1.00 2.43 H new ATOM 0 HB3 MET A 1 -0.515 -10.074 -7.088 1.00 2.43 H new ATOM 0 HG2 MET A 1 1.662 -10.370 -6.016 1.00 3.07 H new ATOM 0 HG3 MET A 1 0.898 -10.938 -4.545 1.00 3.07 H new ATOM 0 HE1 MET A 1 2.530 -14.224 -5.868 1.00 4.62 H new ATOM 0 HE2 MET A 1 3.190 -12.573 -5.924 1.00 4.62 H new ATOM 0 HE3 MET A 1 2.316 -13.133 -4.479 1.00 4.62 H new ATOM 18 N PRO A 2 -3.049 -8.528 -5.378 1.00 1.64 N ATOM 19 CA PRO A 2 -4.304 -7.841 -5.687 1.00 1.49 C ATOM 20 C PRO A 2 -4.379 -6.487 -4.996 1.00 1.29 C ATOM 21 O PRO A 2 -3.859 -6.315 -3.892 1.00 1.45 O ATOM 22 CB PRO A 2 -5.394 -8.782 -5.151 1.00 1.78 C ATOM 23 CG PRO A 2 -4.704 -10.077 -4.894 1.00 2.07 C ATOM 24 CD PRO A 2 -3.289 -9.723 -4.554 1.00 1.94 C ATOM 0 HA PRO A 2 -4.408 -7.639 -6.753 1.00 1.49 H new ATOM 0 HB2 PRO A 2 -5.841 -8.387 -4.239 1.00 1.78 H new ATOM 0 HB3 PRO A 2 -6.200 -8.903 -5.875 1.00 1.78 H new ATOM 0 HG2 PRO A 2 -5.179 -10.618 -4.076 1.00 2.07 H new ATOM 0 HG3 PRO A 2 -4.746 -10.723 -5.771 1.00 2.07 H new ATOM 0 HD2 PRO A 2 -3.168 -9.513 -3.491 1.00 1.94 H new ATOM 0 HD3 PRO A 2 -2.599 -10.530 -4.800 1.00 1.94 H new ATOM 32 N LEU A 3 -5.044 -5.542 -5.636 1.00 1.09 N ATOM 33 CA LEU A 3 -5.115 -4.185 -5.143 1.00 0.96 C ATOM 34 C LEU A 3 -6.546 -3.704 -5.250 1.00 0.76 C ATOM 35 O LEU A 3 -6.958 -3.212 -6.301 1.00 0.86 O ATOM 36 CB LEU A 3 -4.194 -3.256 -5.950 1.00 1.14 C ATOM 37 CG LEU A 3 -2.700 -3.580 -5.881 1.00 1.32 C ATOM 38 CD1 LEU A 3 -1.914 -2.640 -6.782 1.00 1.86 C ATOM 39 CD2 LEU A 3 -2.198 -3.490 -4.448 1.00 1.63 C ATOM 0 H LEU A 3 -5.548 -5.696 -6.509 1.00 1.09 H new ATOM 0 HA LEU A 3 -4.785 -4.167 -4.104 1.00 0.96 H new ATOM 0 HB2 LEU A 3 -4.505 -3.284 -6.994 1.00 1.14 H new ATOM 0 HB3 LEU A 3 -4.342 -2.234 -5.600 1.00 1.14 H new ATOM 0 HG LEU A 3 -2.551 -4.601 -6.231 1.00 1.32 H new ATOM 0 HD11 LEU A 3 -0.853 -2.882 -6.723 1.00 1.86 H new ATOM 0 HD12 LEU A 3 -2.255 -2.752 -7.811 1.00 1.86 H new ATOM 0 HD13 LEU A 3 -2.070 -1.611 -6.459 1.00 1.86 H new ATOM 0 HD21 LEU A 3 -1.134 -3.724 -4.420 1.00 1.63 H new ATOM 0 HD22 LEU A 3 -2.358 -2.481 -4.069 1.00 1.63 H new ATOM 0 HD23 LEU A 3 -2.742 -4.201 -3.827 1.00 1.63 H new ATOM 51 N PRO A 4 -7.333 -3.890 -4.184 1.00 0.58 N ATOM 52 CA PRO A 4 -8.721 -3.433 -4.133 1.00 0.48 C ATOM 53 C PRO A 4 -8.854 -1.986 -4.596 1.00 0.33 C ATOM 54 O PRO A 4 -8.003 -1.151 -4.283 1.00 0.37 O ATOM 55 CB PRO A 4 -9.059 -3.548 -2.654 1.00 0.54 C ATOM 56 CG PRO A 4 -8.205 -4.657 -2.157 1.00 0.54 C ATOM 57 CD PRO A 4 -6.924 -4.557 -2.932 1.00 0.62 C ATOM 0 HA PRO A 4 -9.379 -4.009 -4.784 1.00 0.48 H new ATOM 0 HB2 PRO A 4 -8.847 -2.618 -2.126 1.00 0.54 H new ATOM 0 HB3 PRO A 4 -10.117 -3.765 -2.505 1.00 0.54 H new ATOM 0 HG2 PRO A 4 -8.024 -4.563 -1.086 1.00 0.54 H new ATOM 0 HG3 PRO A 4 -8.685 -5.623 -2.315 1.00 0.54 H new ATOM 0 HD2 PRO A 4 -6.173 -3.977 -2.395 1.00 0.62 H new ATOM 0 HD3 PRO A 4 -6.492 -5.539 -3.123 1.00 0.62 H new ATOM 65 N PRO A 5 -9.917 -1.681 -5.357 1.00 0.34 N ATOM 66 CA PRO A 5 -10.148 -0.340 -5.894 1.00 0.36 C ATOM 67 C PRO A 5 -10.025 0.733 -4.822 1.00 0.31 C ATOM 68 O PRO A 5 -10.786 0.744 -3.853 1.00 0.38 O ATOM 69 CB PRO A 5 -11.578 -0.412 -6.426 1.00 0.53 C ATOM 70 CG PRO A 5 -11.789 -1.848 -6.751 1.00 0.72 C ATOM 71 CD PRO A 5 -10.980 -2.625 -5.749 1.00 0.51 C ATOM 0 HA PRO A 5 -9.415 -0.068 -6.654 1.00 0.36 H new ATOM 0 HB2 PRO A 5 -12.295 -0.065 -5.682 1.00 0.53 H new ATOM 0 HB3 PRO A 5 -11.704 0.216 -7.308 1.00 0.53 H new ATOM 0 HG2 PRO A 5 -12.845 -2.111 -6.688 1.00 0.72 H new ATOM 0 HG3 PRO A 5 -11.466 -2.069 -7.768 1.00 0.72 H new ATOM 0 HD2 PRO A 5 -11.584 -2.927 -4.893 1.00 0.51 H new ATOM 0 HD3 PRO A 5 -10.568 -3.535 -6.185 1.00 0.51 H new ATOM 79 N GLY A 6 -9.079 1.643 -5.009 1.00 0.25 N ATOM 80 CA GLY A 6 -8.800 2.641 -3.999 1.00 0.25 C ATOM 81 C GLY A 6 -7.555 2.323 -3.190 1.00 0.21 C ATOM 82 O GLY A 6 -7.369 2.853 -2.095 1.00 0.35 O ATOM 0 H GLY A 6 -8.499 1.707 -5.845 1.00 0.25 H new ATOM 0 HA2 GLY A 6 -8.679 3.613 -4.478 1.00 0.25 H new ATOM 0 HA3 GLY A 6 -9.655 2.721 -3.327 1.00 0.25 H new ATOM 86 N TRP A 7 -6.718 1.440 -3.714 1.00 0.18 N ATOM 87 CA TRP A 7 -5.386 1.221 -3.159 1.00 0.20 C ATOM 88 C TRP A 7 -4.332 1.699 -4.146 1.00 0.27 C ATOM 89 O TRP A 7 -4.555 1.675 -5.358 1.00 0.48 O ATOM 90 CB TRP A 7 -5.144 -0.256 -2.838 1.00 0.23 C ATOM 91 CG TRP A 7 -5.620 -0.669 -1.479 1.00 0.21 C ATOM 92 CD1 TRP A 7 -6.742 -1.384 -1.186 1.00 0.23 C ATOM 93 CD2 TRP A 7 -4.982 -0.393 -0.224 1.00 0.26 C ATOM 94 NE1 TRP A 7 -6.832 -1.589 0.168 1.00 0.28 N ATOM 95 CE2 TRP A 7 -5.770 -0.981 0.783 1.00 0.30 C ATOM 96 CE3 TRP A 7 -3.824 0.294 0.145 1.00 0.33 C ATOM 97 CZ2 TRP A 7 -5.436 -0.907 2.131 1.00 0.39 C ATOM 98 CZ3 TRP A 7 -3.494 0.369 1.486 1.00 0.41 C ATOM 99 CH2 TRP A 7 -4.298 -0.229 2.463 1.00 0.43 C ATOM 0 H TRP A 7 -6.936 0.861 -4.525 1.00 0.18 H new ATOM 0 HA TRP A 7 -5.316 1.788 -2.231 1.00 0.20 H new ATOM 0 HB2 TRP A 7 -5.645 -0.867 -3.589 1.00 0.23 H new ATOM 0 HB3 TRP A 7 -4.077 -0.465 -2.917 1.00 0.23 H new ATOM 0 HD1 TRP A 7 -7.457 -1.738 -1.914 1.00 0.23 H new ATOM 0 HE1 TRP A 7 -7.571 -2.110 0.640 1.00 0.28 H new ATOM 0 HE3 TRP A 7 -3.198 0.758 -0.603 1.00 0.33 H new ATOM 0 HZ2 TRP A 7 -6.054 -1.369 2.887 1.00 0.39 H new ATOM 0 HZ3 TRP A 7 -2.601 0.898 1.784 1.00 0.41 H new ATOM 0 HH2 TRP A 7 -4.012 -0.153 3.502 1.00 0.43 H new ATOM 110 N GLU A 8 -3.193 2.138 -3.631 1.00 0.31 N ATOM 111 CA GLU A 8 -2.112 2.604 -4.485 1.00 0.38 C ATOM 112 C GLU A 8 -0.781 2.532 -3.742 1.00 0.26 C ATOM 113 O GLU A 8 -0.715 2.819 -2.541 1.00 0.33 O ATOM 114 CB GLU A 8 -2.381 4.042 -4.934 1.00 0.60 C ATOM 115 CG GLU A 8 -1.622 4.444 -6.189 1.00 1.16 C ATOM 116 CD GLU A 8 -1.717 5.927 -6.464 1.00 1.30 C ATOM 117 OE1 GLU A 8 -2.838 6.440 -6.647 1.00 1.84 O ATOM 118 OE2 GLU A 8 -0.665 6.594 -6.465 1.00 1.71 O ATOM 0 H GLU A 8 -2.994 2.181 -2.631 1.00 0.31 H new ATOM 0 HA GLU A 8 -2.059 1.960 -5.363 1.00 0.38 H new ATOM 0 HB2 GLU A 8 -3.449 4.164 -5.112 1.00 0.60 H new ATOM 0 HB3 GLU A 8 -2.113 4.722 -4.125 1.00 0.60 H new ATOM 0 HG2 GLU A 8 -0.574 4.162 -6.084 1.00 1.16 H new ATOM 0 HG3 GLU A 8 -2.016 3.892 -7.042 1.00 1.16 H new ATOM 125 N ARG A 9 0.273 2.138 -4.447 1.00 0.33 N ATOM 126 CA ARG A 9 1.610 2.098 -3.865 1.00 0.33 C ATOM 127 C ARG A 9 2.338 3.398 -4.186 1.00 0.34 C ATOM 128 O ARG A 9 2.521 3.738 -5.359 1.00 0.43 O ATOM 129 CB ARG A 9 2.417 0.921 -4.422 1.00 0.52 C ATOM 130 CG ARG A 9 1.709 -0.413 -4.376 1.00 1.10 C ATOM 131 CD ARG A 9 2.495 -1.464 -5.142 1.00 1.64 C ATOM 132 NE ARG A 9 1.824 -2.760 -5.168 1.00 1.91 N ATOM 133 CZ ARG A 9 1.732 -3.523 -6.252 1.00 2.50 C ATOM 134 NH1 ARG A 9 2.182 -3.082 -7.426 1.00 2.96 N ATOM 135 NH2 ARG A 9 1.183 -4.727 -6.161 1.00 3.20 N ATOM 0 H ARG A 9 0.228 1.842 -5.422 1.00 0.33 H new ATOM 0 HA ARG A 9 1.513 1.974 -2.786 1.00 0.33 H new ATOM 0 HB2 ARG A 9 2.684 1.139 -5.456 1.00 0.52 H new ATOM 0 HB3 ARG A 9 3.349 0.841 -3.862 1.00 0.52 H new ATOM 0 HG2 ARG A 9 1.584 -0.728 -3.340 1.00 1.10 H new ATOM 0 HG3 ARG A 9 0.711 -0.316 -4.803 1.00 1.10 H new ATOM 0 HD2 ARG A 9 2.653 -1.120 -6.164 1.00 1.64 H new ATOM 0 HD3 ARG A 9 3.480 -1.578 -4.688 1.00 1.64 H new ATOM 0 HE ARG A 9 1.401 -3.100 -4.304 1.00 1.91 H new ATOM 0 HH11 ARG A 9 2.600 -2.154 -7.496 1.00 2.96 H new ATOM 0 HH12 ARG A 9 2.109 -3.672 -8.255 1.00 2.96 H new ATOM 0 HH21 ARG A 9 0.835 -5.062 -5.263 1.00 3.20 H new ATOM 0 HH22 ARG A 9 1.109 -5.318 -6.989 1.00 3.20 H new ATOM 149 N ARG A 10 2.750 4.129 -3.160 1.00 0.38 N ATOM 150 CA ARG A 10 3.410 5.414 -3.365 1.00 0.51 C ATOM 151 C ARG A 10 4.742 5.463 -2.634 1.00 0.49 C ATOM 152 O ARG A 10 4.857 5.001 -1.503 1.00 0.54 O ATOM 153 CB ARG A 10 2.499 6.557 -2.910 1.00 0.67 C ATOM 154 CG ARG A 10 1.199 6.625 -3.692 1.00 0.84 C ATOM 155 CD ARG A 10 0.308 7.774 -3.253 1.00 1.04 C ATOM 156 NE ARG A 10 -0.875 7.865 -4.109 1.00 1.37 N ATOM 157 CZ ARG A 10 -1.889 8.707 -3.924 1.00 1.66 C ATOM 158 NH1 ARG A 10 -1.875 9.565 -2.913 1.00 1.61 N ATOM 159 NH2 ARG A 10 -2.919 8.685 -4.764 1.00 2.27 N ATOM 0 H ARG A 10 2.641 3.858 -2.183 1.00 0.38 H new ATOM 0 HA ARG A 10 3.609 5.532 -4.430 1.00 0.51 H new ATOM 0 HB2 ARG A 10 2.274 6.435 -1.851 1.00 0.67 H new ATOM 0 HB3 ARG A 10 3.031 7.503 -3.016 1.00 0.67 H new ATOM 0 HG2 ARG A 10 1.424 6.730 -4.753 1.00 0.84 H new ATOM 0 HG3 ARG A 10 0.659 5.686 -3.572 1.00 0.84 H new ATOM 0 HD2 ARG A 10 0.003 7.629 -2.217 1.00 1.04 H new ATOM 0 HD3 ARG A 10 0.866 8.710 -3.294 1.00 1.04 H new ATOM 0 HE ARG A 10 -0.927 7.235 -4.909 1.00 1.37 H new ATOM 0 HH11 ARG A 10 -1.083 9.583 -2.270 1.00 1.61 H new ATOM 0 HH12 ARG A 10 -2.656 10.207 -2.778 1.00 1.61 H new ATOM 0 HH21 ARG A 10 -2.928 8.026 -5.543 1.00 2.27 H new ATOM 0 HH22 ARG A 10 -3.700 9.327 -4.630 1.00 2.27 H new ATOM 173 N THR A 11 5.749 6.011 -3.295 1.00 0.58 N ATOM 174 CA THR A 11 7.080 6.106 -2.722 1.00 0.65 C ATOM 175 C THR A 11 7.408 7.549 -2.360 1.00 0.76 C ATOM 176 O THR A 11 7.276 8.449 -3.193 1.00 0.87 O ATOM 177 CB THR A 11 8.143 5.570 -3.699 1.00 0.74 C ATOM 178 OG1 THR A 11 8.011 6.214 -4.974 1.00 1.33 O ATOM 179 CG2 THR A 11 8.012 4.066 -3.873 1.00 1.06 C ATOM 0 H THR A 11 5.668 6.399 -4.235 1.00 0.58 H new ATOM 0 HA THR A 11 7.093 5.497 -1.818 1.00 0.65 H new ATOM 0 HB THR A 11 9.126 5.788 -3.281 1.00 0.74 H new ATOM 0 HG1 THR A 11 7.610 7.100 -4.853 1.00 1.33 H new ATOM 0 HG21 THR A 11 8.774 3.712 -4.568 1.00 1.06 H new ATOM 0 HG22 THR A 11 8.144 3.575 -2.909 1.00 1.06 H new ATOM 0 HG23 THR A 11 7.024 3.830 -4.268 1.00 1.06 H new ATOM 187 N ASP A 12 7.832 7.763 -1.120 1.00 0.87 N ATOM 188 CA ASP A 12 8.148 9.103 -0.636 1.00 1.12 C ATOM 189 C ASP A 12 9.579 9.491 -1.003 1.00 1.15 C ATOM 190 O ASP A 12 10.232 8.802 -1.790 1.00 1.51 O ATOM 191 CB ASP A 12 7.952 9.192 0.884 1.00 1.38 C ATOM 192 CG ASP A 12 8.993 8.409 1.662 1.00 1.60 C ATOM 193 OD1 ASP A 12 8.785 7.206 1.897 1.00 2.22 O ATOM 194 OD2 ASP A 12 10.020 9.004 2.042 1.00 1.94 O ATOM 0 H ASP A 12 7.965 7.024 -0.429 1.00 0.87 H new ATOM 0 HA ASP A 12 7.465 9.802 -1.118 1.00 1.12 H new ATOM 0 HB2 ASP A 12 7.989 10.238 1.189 1.00 1.38 H new ATOM 0 HB3 ASP A 12 6.960 8.820 1.139 1.00 1.38 H new ATOM 199 N VAL A 13 10.067 10.580 -0.422 1.00 1.33 N ATOM 200 CA VAL A 13 11.399 11.097 -0.734 1.00 1.57 C ATOM 201 C VAL A 13 12.496 10.079 -0.402 1.00 1.66 C ATOM 202 O VAL A 13 13.499 9.980 -1.112 1.00 1.86 O ATOM 203 CB VAL A 13 11.668 12.415 0.025 1.00 2.25 C ATOM 204 CG1 VAL A 13 13.053 12.954 -0.293 1.00 2.62 C ATOM 205 CG2 VAL A 13 10.607 13.451 -0.310 1.00 2.93 C ATOM 0 H VAL A 13 9.558 11.127 0.273 1.00 1.33 H new ATOM 0 HA VAL A 13 11.423 11.288 -1.807 1.00 1.57 H new ATOM 0 HB VAL A 13 11.623 12.203 1.093 1.00 2.25 H new ATOM 0 HG11 VAL A 13 13.217 13.882 0.254 1.00 2.62 H new ATOM 0 HG12 VAL A 13 13.805 12.222 0.001 1.00 2.62 H new ATOM 0 HG13 VAL A 13 13.132 13.145 -1.363 1.00 2.62 H new ATOM 0 HG21 VAL A 13 10.814 14.373 0.234 1.00 2.93 H new ATOM 0 HG22 VAL A 13 10.620 13.652 -1.381 1.00 2.93 H new ATOM 0 HG23 VAL A 13 9.626 13.073 -0.023 1.00 2.93 H new ATOM 215 N GLU A 14 12.298 9.313 0.664 1.00 2.14 N ATOM 216 CA GLU A 14 13.276 8.315 1.082 1.00 2.74 C ATOM 217 C GLU A 14 13.298 7.140 0.113 1.00 2.15 C ATOM 218 O GLU A 14 14.291 6.412 0.020 1.00 2.37 O ATOM 219 CB GLU A 14 12.960 7.811 2.493 1.00 3.62 C ATOM 220 CG GLU A 14 13.136 8.863 3.571 1.00 4.50 C ATOM 221 CD GLU A 14 12.690 8.373 4.932 1.00 5.58 C ATOM 222 OE1 GLU A 14 13.130 7.281 5.349 1.00 5.89 O ATOM 223 OE2 GLU A 14 11.907 9.084 5.598 1.00 6.33 O ATOM 0 H GLU A 14 11.469 9.364 1.255 1.00 2.14 H new ATOM 0 HA GLU A 14 14.258 8.789 1.083 1.00 2.74 H new ATOM 0 HB2 GLU A 14 11.933 7.447 2.517 1.00 3.62 H new ATOM 0 HB3 GLU A 14 13.605 6.961 2.718 1.00 3.62 H new ATOM 0 HG2 GLU A 14 14.184 9.158 3.619 1.00 4.50 H new ATOM 0 HG3 GLU A 14 12.566 9.753 3.303 1.00 4.50 H new ATOM 230 N GLY A 16 12.207 6.972 -0.621 1.00 1.65 N ATOM 231 CA GLY A 16 12.098 5.862 -1.543 1.00 1.40 C ATOM 232 C GLY A 16 11.247 4.740 -0.986 1.00 1.12 C ATOM 233 O GLY A 16 11.074 3.705 -1.629 1.00 1.29 O ATOM 0 H GLY A 16 11.394 7.587 -0.593 1.00 1.65 H new ATOM 0 HA2 GLY A 16 11.667 6.212 -2.481 1.00 1.40 H new ATOM 0 HA3 GLY A 16 13.094 5.482 -1.772 1.00 1.40 H new ATOM 237 N LYS A 17 10.713 4.949 0.211 1.00 0.90 N ATOM 238 CA LYS A 17 9.865 3.959 0.856 1.00 0.80 C ATOM 239 C LYS A 17 8.518 3.880 0.159 1.00 0.65 C ATOM 240 O LYS A 17 7.878 4.901 -0.093 1.00 0.71 O ATOM 241 CB LYS A 17 9.658 4.293 2.332 1.00 0.97 C ATOM 242 CG LYS A 17 10.887 4.074 3.194 1.00 1.17 C ATOM 243 CD LYS A 17 10.619 4.453 4.641 1.00 1.75 C ATOM 244 CE LYS A 17 11.771 4.052 5.547 1.00 2.16 C ATOM 245 NZ LYS A 17 13.058 4.660 5.122 1.00 2.84 N ATOM 0 H LYS A 17 10.854 5.800 0.755 1.00 0.90 H new ATOM 0 HA LYS A 17 10.366 2.994 0.783 1.00 0.80 H new ATOM 0 HB2 LYS A 17 9.348 5.334 2.418 1.00 0.97 H new ATOM 0 HB3 LYS A 17 8.842 3.684 2.720 1.00 0.97 H new ATOM 0 HG2 LYS A 17 11.191 3.029 3.140 1.00 1.17 H new ATOM 0 HG3 LYS A 17 11.716 4.667 2.808 1.00 1.17 H new ATOM 0 HD2 LYS A 17 10.457 5.529 4.712 1.00 1.75 H new ATOM 0 HD3 LYS A 17 9.703 3.970 4.981 1.00 1.75 H new ATOM 0 HE2 LYS A 17 11.549 4.355 6.570 1.00 2.16 H new ATOM 0 HE3 LYS A 17 11.868 2.966 5.550 1.00 2.16 H new ATOM 0 HZ1 LYS A 17 13.777 4.500 5.857 1.00 2.84 H new ATOM 0 HZ2 LYS A 17 13.371 4.224 4.231 1.00 2.84 H new ATOM 0 HZ3 LYS A 17 12.929 5.682 4.980 1.00 2.84 H new ATOM 259 N VAL A 18 8.102 2.667 -0.162 1.00 0.61 N ATOM 260 CA VAL A 18 6.817 2.453 -0.799 1.00 0.49 C ATOM 261 C VAL A 18 5.739 2.176 0.249 1.00 0.38 C ATOM 262 O VAL A 18 5.631 1.072 0.794 1.00 0.45 O ATOM 263 CB VAL A 18 6.880 1.313 -1.854 1.00 0.65 C ATOM 264 CG1 VAL A 18 7.459 0.031 -1.268 1.00 1.13 C ATOM 265 CG2 VAL A 18 5.504 1.053 -2.448 1.00 1.37 C ATOM 0 H VAL A 18 8.637 1.816 0.009 1.00 0.61 H new ATOM 0 HA VAL A 18 6.553 3.367 -1.331 1.00 0.49 H new ATOM 0 HB VAL A 18 7.548 1.643 -2.649 1.00 0.65 H new ATOM 0 HG11 VAL A 18 7.486 -0.741 -2.037 1.00 1.13 H new ATOM 0 HG12 VAL A 18 8.470 0.220 -0.908 1.00 1.13 H new ATOM 0 HG13 VAL A 18 6.835 -0.304 -0.439 1.00 1.13 H new ATOM 0 HG21 VAL A 18 5.571 0.252 -3.184 1.00 1.37 H new ATOM 0 HG22 VAL A 18 4.815 0.761 -1.656 1.00 1.37 H new ATOM 0 HG23 VAL A 18 5.139 1.959 -2.931 1.00 1.37 H new ATOM 275 N TYR A 19 4.967 3.203 0.560 1.00 0.29 N ATOM 276 CA TYR A 19 3.871 3.070 1.498 1.00 0.28 C ATOM 277 C TYR A 19 2.583 2.811 0.736 1.00 0.25 C ATOM 278 O TYR A 19 2.454 3.196 -0.431 1.00 0.36 O ATOM 279 CB TYR A 19 3.742 4.318 2.386 1.00 0.36 C ATOM 280 CG TYR A 19 3.529 5.622 1.637 1.00 0.42 C ATOM 281 CD1 TYR A 19 2.255 6.041 1.269 1.00 0.47 C ATOM 282 CD2 TYR A 19 4.603 6.444 1.320 1.00 0.53 C ATOM 283 CE1 TYR A 19 2.060 7.233 0.601 1.00 0.58 C ATOM 284 CE2 TYR A 19 4.414 7.641 0.651 1.00 0.66 C ATOM 285 CZ TYR A 19 3.141 8.030 0.299 1.00 0.67 C ATOM 286 OH TYR A 19 2.943 9.220 -0.362 1.00 0.81 O ATOM 0 H TYR A 19 5.081 4.140 0.174 1.00 0.29 H new ATOM 0 HA TYR A 19 4.073 2.225 2.156 1.00 0.28 H new ATOM 0 HB2 TYR A 19 2.909 4.171 3.073 1.00 0.36 H new ATOM 0 HB3 TYR A 19 4.643 4.408 2.992 1.00 0.36 H new ATOM 0 HD1 TYR A 19 1.403 5.423 1.510 1.00 0.47 H new ATOM 0 HD2 TYR A 19 5.602 6.144 1.600 1.00 0.53 H new ATOM 0 HE1 TYR A 19 1.064 7.539 0.317 1.00 0.58 H new ATOM 0 HE2 TYR A 19 5.260 8.266 0.407 1.00 0.66 H new ATOM 0 HH TYR A 19 3.805 9.665 -0.500 1.00 0.81 H new ATOM 296 N TYR A 20 1.643 2.149 1.379 1.00 0.17 N ATOM 297 CA TYR A 20 0.398 1.798 0.731 1.00 0.17 C ATOM 298 C TYR A 20 -0.702 2.734 1.193 1.00 0.18 C ATOM 299 O TYR A 20 -1.027 2.794 2.380 1.00 0.19 O ATOM 300 CB TYR A 20 0.050 0.340 1.025 1.00 0.19 C ATOM 301 CG TYR A 20 1.136 -0.617 0.583 1.00 0.24 C ATOM 302 CD1 TYR A 20 1.338 -0.902 -0.760 1.00 0.33 C ATOM 303 CD2 TYR A 20 1.941 -1.257 1.519 1.00 0.37 C ATOM 304 CE1 TYR A 20 2.314 -1.799 -1.161 1.00 0.39 C ATOM 305 CE2 TYR A 20 2.919 -2.150 1.129 1.00 0.43 C ATOM 306 CZ TYR A 20 3.164 -2.333 -0.245 1.00 0.37 C ATOM 307 OH TYR A 20 4.076 -3.310 -0.606 1.00 0.47 O ATOM 0 H TYR A 20 1.718 1.844 2.349 1.00 0.17 H new ATOM 0 HA TYR A 20 0.504 1.906 -0.348 1.00 0.17 H new ATOM 0 HB2 TYR A 20 -0.122 0.220 2.095 1.00 0.19 H new ATOM 0 HB3 TYR A 20 -0.882 0.084 0.521 1.00 0.19 H new ATOM 0 HD1 TYR A 20 0.724 -0.417 -1.504 1.00 0.33 H new ATOM 0 HD2 TYR A 20 1.799 -1.052 2.570 1.00 0.37 H new ATOM 0 HE1 TYR A 20 2.400 -2.074 -2.202 1.00 0.39 H new ATOM 0 HE2 TYR A 20 3.487 -2.699 1.866 1.00 0.43 H new ATOM 0 HH TYR A 20 4.601 -3.573 0.178 1.00 0.47 H new ATOM 317 N PHE A 21 -1.259 3.476 0.254 1.00 0.20 N ATOM 318 CA PHE A 21 -2.253 4.479 0.576 1.00 0.22 C ATOM 319 C PHE A 21 -3.650 3.952 0.299 1.00 0.20 C ATOM 320 O PHE A 21 -3.999 3.627 -0.841 1.00 0.19 O ATOM 321 CB PHE A 21 -1.998 5.766 -0.214 1.00 0.25 C ATOM 322 CG PHE A 21 -2.849 6.919 0.236 1.00 0.30 C ATOM 323 CD1 PHE A 21 -2.540 7.607 1.397 1.00 0.62 C ATOM 324 CD2 PHE A 21 -3.955 7.314 -0.499 1.00 0.46 C ATOM 325 CE1 PHE A 21 -3.321 8.666 1.819 1.00 0.71 C ATOM 326 CE2 PHE A 21 -4.741 8.372 -0.081 1.00 0.54 C ATOM 327 CZ PHE A 21 -4.421 9.049 1.078 1.00 0.54 C ATOM 0 H PHE A 21 -1.039 3.402 -0.739 1.00 0.20 H new ATOM 0 HA PHE A 21 -2.175 4.709 1.639 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -0.947 6.040 -0.119 1.00 0.25 H new ATOM 0 HB3 PHE A 21 -2.184 5.578 -1.271 1.00 0.25 H new ATOM 0 HD1 PHE A 21 -1.679 7.313 1.979 1.00 0.62 H new ATOM 0 HD2 PHE A 21 -4.206 6.789 -1.409 1.00 0.46 H new ATOM 0 HE1 PHE A 21 -3.071 9.194 2.728 1.00 0.71 H new ATOM 0 HE2 PHE A 21 -5.603 8.668 -0.660 1.00 0.54 H new ATOM 0 HZ PHE A 21 -5.031 9.878 1.405 1.00 0.54 H new ATOM 337 N ASN A 22 -4.432 3.854 1.358 1.00 0.27 N ATOM 338 CA ASN A 22 -5.829 3.480 1.262 1.00 0.31 C ATOM 339 C ASN A 22 -6.637 4.713 0.867 1.00 0.28 C ATOM 340 O ASN A 22 -7.079 5.477 1.727 1.00 0.34 O ATOM 341 CB ASN A 22 -6.321 2.929 2.610 1.00 0.43 C ATOM 342 CG ASN A 22 -7.730 2.360 2.562 1.00 0.50 C ATOM 343 OD1 ASN A 22 -8.535 2.720 1.708 1.00 0.75 O ATOM 344 ND2 ASN A 22 -8.040 1.470 3.493 1.00 0.79 N ATOM 0 H ASN A 22 -4.115 4.032 2.311 1.00 0.27 H new ATOM 0 HA ASN A 22 -5.955 2.702 0.509 1.00 0.31 H new ATOM 0 HB2 ASN A 22 -5.636 2.151 2.946 1.00 0.43 H new ATOM 0 HB3 ASN A 22 -6.286 3.726 3.353 1.00 0.43 H new ATOM 0 HD21 ASN A 22 -8.974 1.060 3.516 1.00 0.79 H new ATOM 0 HD22 ASN A 22 -7.345 1.195 4.187 1.00 0.79 H new ATOM 351 N VAL A 23 -6.804 4.907 -0.435 1.00 0.27 N ATOM 352 CA VAL A 23 -7.528 6.057 -0.962 1.00 0.30 C ATOM 353 C VAL A 23 -8.992 5.996 -0.537 1.00 0.34 C ATOM 354 O VAL A 23 -9.643 7.022 -0.357 1.00 0.45 O ATOM 355 CB VAL A 23 -7.449 6.119 -2.508 1.00 0.36 C ATOM 356 CG1 VAL A 23 -8.024 7.430 -3.031 1.00 0.46 C ATOM 357 CG2 VAL A 23 -6.015 5.934 -2.986 1.00 0.35 C ATOM 0 H VAL A 23 -6.444 4.276 -1.151 1.00 0.27 H new ATOM 0 HA VAL A 23 -7.060 6.954 -0.555 1.00 0.30 H new ATOM 0 HB VAL A 23 -8.050 5.302 -2.907 1.00 0.36 H new ATOM 0 HG11 VAL A 23 -7.957 7.449 -4.119 1.00 0.46 H new ATOM 0 HG12 VAL A 23 -9.068 7.515 -2.731 1.00 0.46 H new ATOM 0 HG13 VAL A 23 -7.459 8.266 -2.618 1.00 0.46 H new ATOM 0 HG21 VAL A 23 -5.985 5.981 -4.075 1.00 0.35 H new ATOM 0 HG22 VAL A 23 -5.388 6.724 -2.571 1.00 0.35 H new ATOM 0 HG23 VAL A 23 -5.643 4.964 -2.655 1.00 0.35 H new ATOM 367 N ARG A 24 -9.488 4.774 -0.359 1.00 0.33 N ATOM 368 CA ARG A 24 -10.872 4.544 0.049 1.00 0.42 C ATOM 369 C ARG A 24 -11.164 5.220 1.387 1.00 0.34 C ATOM 370 O ARG A 24 -12.088 6.025 1.501 1.00 0.44 O ATOM 371 CB ARG A 24 -11.147 3.042 0.189 1.00 0.54 C ATOM 372 CG ARG A 24 -10.782 2.218 -1.033 1.00 0.70 C ATOM 373 CD ARG A 24 -10.802 0.728 -0.710 1.00 0.90 C ATOM 374 NE ARG A 24 -9.917 0.416 0.411 1.00 1.79 N ATOM 375 CZ ARG A 24 -9.888 -0.758 1.043 1.00 2.25 C ATOM 376 NH1 ARG A 24 -10.681 -1.752 0.666 1.00 1.96 N ATOM 377 NH2 ARG A 24 -9.053 -0.939 2.056 1.00 3.29 N ATOM 0 H ARG A 24 -8.946 3.920 -0.492 1.00 0.33 H new ATOM 0 HA ARG A 24 -11.517 4.968 -0.721 1.00 0.42 H new ATOM 0 HB2 ARG A 24 -10.592 2.662 1.047 1.00 0.54 H new ATOM 0 HB3 ARG A 24 -12.206 2.898 0.406 1.00 0.54 H new ATOM 0 HG2 ARG A 24 -11.483 2.428 -1.841 1.00 0.70 H new ATOM 0 HG3 ARG A 24 -9.792 2.504 -1.387 1.00 0.70 H new ATOM 0 HD2 ARG A 24 -11.819 0.419 -0.470 1.00 0.90 H new ATOM 0 HD3 ARG A 24 -10.495 0.159 -1.588 1.00 0.90 H new ATOM 0 HE ARG A 24 -9.279 1.145 0.731 1.00 1.79 H new ATOM 0 HH11 ARG A 24 -11.323 -1.624 -0.116 1.00 1.96 H new ATOM 0 HH12 ARG A 24 -10.649 -2.645 1.158 1.00 1.96 H new ATOM 0 HH21 ARG A 24 -8.436 -0.182 2.350 1.00 3.29 H new ATOM 0 HH22 ARG A 24 -9.028 -1.835 2.542 1.00 3.29 H new ATOM 391 N THR A 25 -10.354 4.894 2.388 1.00 0.30 N ATOM 392 CA THR A 25 -10.590 5.352 3.752 1.00 0.32 C ATOM 393 C THR A 25 -9.745 6.583 4.090 1.00 0.28 C ATOM 394 O THR A 25 -9.808 7.112 5.199 1.00 0.33 O ATOM 395 CB THR A 25 -10.281 4.221 4.757 1.00 0.44 C ATOM 396 OG1 THR A 25 -10.756 2.977 4.231 1.00 1.33 O ATOM 397 CG2 THR A 25 -10.946 4.475 6.102 1.00 1.14 C ATOM 0 H THR A 25 -9.524 4.311 2.279 1.00 0.30 H new ATOM 0 HA THR A 25 -11.641 5.631 3.825 1.00 0.32 H new ATOM 0 HB THR A 25 -9.202 4.187 4.907 1.00 0.44 H new ATOM 0 HG1 THR A 25 -10.560 2.257 4.866 1.00 1.33 H new ATOM 0 HG21 THR A 25 -10.708 3.660 6.785 1.00 1.14 H new ATOM 0 HG22 THR A 25 -10.581 5.415 6.517 1.00 1.14 H new ATOM 0 HG23 THR A 25 -12.026 4.533 5.969 1.00 1.14 H new ATOM 405 N LEU A 26 -8.958 7.039 3.112 1.00 0.26 N ATOM 406 CA LEU A 26 -8.063 8.185 3.291 1.00 0.33 C ATOM 407 C LEU A 26 -7.048 7.912 4.394 1.00 0.36 C ATOM 408 O LEU A 26 -6.981 8.637 5.385 1.00 0.59 O ATOM 409 CB LEU A 26 -8.845 9.470 3.616 1.00 0.45 C ATOM 410 CG LEU A 26 -9.572 10.141 2.446 1.00 1.05 C ATOM 411 CD1 LEU A 26 -10.759 9.316 1.977 1.00 1.64 C ATOM 412 CD2 LEU A 26 -10.021 11.530 2.851 1.00 1.84 C ATOM 0 H LEU A 26 -8.923 6.627 2.179 1.00 0.26 H new ATOM 0 HA LEU A 26 -7.537 8.332 2.347 1.00 0.33 H new ATOM 0 HB2 LEU A 26 -9.580 9.237 4.386 1.00 0.45 H new ATOM 0 HB3 LEU A 26 -8.151 10.192 4.046 1.00 0.45 H new ATOM 0 HG LEU A 26 -8.875 10.215 1.611 1.00 1.05 H new ATOM 0 HD11 LEU A 26 -11.249 9.824 1.146 1.00 1.64 H new ATOM 0 HD12 LEU A 26 -10.414 8.335 1.650 1.00 1.64 H new ATOM 0 HD13 LEU A 26 -11.466 9.197 2.798 1.00 1.64 H new ATOM 0 HD21 LEU A 26 -10.537 12.003 2.016 1.00 1.84 H new ATOM 0 HD22 LEU A 26 -10.697 11.460 3.703 1.00 1.84 H new ATOM 0 HD23 LEU A 26 -9.152 12.128 3.126 1.00 1.84 H new ATOM 424 N THR A 27 -6.266 6.858 4.232 1.00 0.30 N ATOM 425 CA THR A 27 -5.288 6.484 5.243 1.00 0.37 C ATOM 426 C THR A 27 -4.029 5.904 4.598 1.00 0.28 C ATOM 427 O THR A 27 -4.113 5.139 3.644 1.00 0.28 O ATOM 428 CB THR A 27 -5.889 5.456 6.227 1.00 0.51 C ATOM 429 OG1 THR A 27 -7.101 5.978 6.799 1.00 0.65 O ATOM 430 CG2 THR A 27 -4.909 5.109 7.340 1.00 0.65 C ATOM 0 H THR A 27 -6.288 6.248 3.415 1.00 0.30 H new ATOM 0 HA THR A 27 -5.016 7.386 5.792 1.00 0.37 H new ATOM 0 HB THR A 27 -6.105 4.545 5.668 1.00 0.51 H new ATOM 0 HG1 THR A 27 -7.478 5.321 7.421 1.00 0.65 H new ATOM 0 HG21 THR A 27 -5.365 4.383 8.013 1.00 0.65 H new ATOM 0 HG22 THR A 27 -4.003 4.683 6.908 1.00 0.65 H new ATOM 0 HG23 THR A 27 -4.656 6.011 7.897 1.00 0.65 H new ATOM 438 N THR A 28 -2.870 6.277 5.117 1.00 0.28 N ATOM 439 CA THR A 28 -1.609 5.728 4.645 1.00 0.28 C ATOM 440 C THR A 28 -1.046 4.760 5.682 1.00 0.30 C ATOM 441 O THR A 28 -0.921 5.090 6.864 1.00 0.44 O ATOM 442 CB THR A 28 -0.579 6.835 4.317 1.00 0.40 C ATOM 443 OG1 THR A 28 0.682 6.253 3.966 1.00 1.35 O ATOM 444 CG2 THR A 28 -0.402 7.791 5.483 1.00 1.13 C ATOM 0 H THR A 28 -2.777 6.961 5.868 1.00 0.28 H new ATOM 0 HA THR A 28 -1.805 5.191 3.717 1.00 0.28 H new ATOM 0 HB THR A 28 -0.961 7.403 3.469 1.00 0.40 H new ATOM 0 HG1 THR A 28 0.854 6.396 3.012 1.00 1.35 H new ATOM 0 HG21 THR A 28 0.328 8.556 5.219 1.00 1.13 H new ATOM 0 HG22 THR A 28 -1.356 8.265 5.713 1.00 1.13 H new ATOM 0 HG23 THR A 28 -0.051 7.240 6.355 1.00 1.13 H new ATOM 452 N THR A 29 -0.732 3.554 5.236 1.00 0.22 N ATOM 453 CA THR A 29 -0.331 2.491 6.137 1.00 0.26 C ATOM 454 C THR A 29 0.803 1.668 5.528 1.00 0.20 C ATOM 455 O THR A 29 1.069 1.741 4.324 1.00 0.21 O ATOM 456 CB THR A 29 -1.540 1.579 6.463 1.00 0.37 C ATOM 457 OG1 THR A 29 -1.182 0.568 7.417 1.00 0.46 O ATOM 458 CG2 THR A 29 -2.076 0.914 5.202 1.00 0.36 C ATOM 0 H THR A 29 -0.748 3.289 4.251 1.00 0.22 H new ATOM 0 HA THR A 29 0.029 2.942 7.062 1.00 0.26 H new ATOM 0 HB THR A 29 -2.317 2.212 6.891 1.00 0.37 H new ATOM 0 HG1 THR A 29 -1.962 0.007 7.607 1.00 0.46 H new ATOM 0 HG21 THR A 29 -2.924 0.279 5.458 1.00 0.36 H new ATOM 0 HG22 THR A 29 -2.396 1.679 4.495 1.00 0.36 H new ATOM 0 HG23 THR A 29 -1.292 0.307 4.749 1.00 0.36 H new ATOM 466 N TRP A 30 1.479 0.899 6.367 1.00 0.25 N ATOM 467 CA TRP A 30 2.557 0.036 5.917 1.00 0.25 C ATOM 468 C TRP A 30 2.069 -1.398 5.799 1.00 0.34 C ATOM 469 O TRP A 30 2.861 -2.329 5.643 1.00 0.59 O ATOM 470 CB TRP A 30 3.746 0.120 6.874 1.00 0.29 C ATOM 471 CG TRP A 30 4.405 1.461 6.860 1.00 0.32 C ATOM 472 CD1 TRP A 30 4.331 2.424 7.822 1.00 0.50 C ATOM 473 CD2 TRP A 30 5.229 1.989 5.819 1.00 0.34 C ATOM 474 NE1 TRP A 30 5.063 3.523 7.441 1.00 0.58 N ATOM 475 CE2 TRP A 30 5.621 3.281 6.214 1.00 0.48 C ATOM 476 CE3 TRP A 30 5.667 1.496 4.592 1.00 0.41 C ATOM 477 CZ2 TRP A 30 6.442 4.082 5.425 1.00 0.59 C ATOM 478 CZ3 TRP A 30 6.477 2.288 3.805 1.00 0.54 C ATOM 479 CH2 TRP A 30 6.854 3.573 4.223 1.00 0.60 C ATOM 0 H TRP A 30 1.298 0.856 7.370 1.00 0.25 H new ATOM 0 HA TRP A 30 2.884 0.374 4.934 1.00 0.25 H new ATOM 0 HB2 TRP A 30 3.409 -0.104 7.886 1.00 0.29 H new ATOM 0 HB3 TRP A 30 4.477 -0.642 6.606 1.00 0.29 H new ATOM 0 HD1 TRP A 30 3.779 2.336 8.746 1.00 0.50 H new ATOM 0 HE1 TRP A 30 5.173 4.380 7.984 1.00 0.58 H new ATOM 0 HE3 TRP A 30 5.377 0.509 4.262 1.00 0.41 H new ATOM 0 HZ2 TRP A 30 6.742 5.067 5.749 1.00 0.59 H new ATOM 0 HZ3 TRP A 30 6.826 1.914 2.854 1.00 0.54 H new ATOM 0 HH2 TRP A 30 7.483 4.174 3.583 1.00 0.60 H new ATOM 490 N GLU A 31 0.756 -1.560 5.875 1.00 0.46 N ATOM 491 CA GLU A 31 0.126 -2.860 5.744 1.00 0.52 C ATOM 492 C GLU A 31 -0.155 -3.155 4.276 1.00 0.41 C ATOM 493 O GLU A 31 -0.647 -2.296 3.546 1.00 0.44 O ATOM 494 CB GLU A 31 -1.174 -2.892 6.549 1.00 0.70 C ATOM 495 CG GLU A 31 -1.870 -4.243 6.549 1.00 1.25 C ATOM 496 CD GLU A 31 -3.116 -4.250 7.409 1.00 1.99 C ATOM 497 OE1 GLU A 31 -2.984 -4.338 8.648 1.00 2.30 O ATOM 498 OE2 GLU A 31 -4.235 -4.168 6.855 1.00 2.85 O ATOM 0 H GLU A 31 0.101 -0.794 6.029 1.00 0.46 H new ATOM 0 HA GLU A 31 0.799 -3.624 6.133 1.00 0.52 H new ATOM 0 HB2 GLU A 31 -0.958 -2.606 7.579 1.00 0.70 H new ATOM 0 HB3 GLU A 31 -1.857 -2.144 6.147 1.00 0.70 H new ATOM 0 HG2 GLU A 31 -2.136 -4.512 5.527 1.00 1.25 H new ATOM 0 HG3 GLU A 31 -1.179 -5.005 6.909 1.00 1.25 H new ATOM 505 N ARG A 32 0.173 -4.367 3.854 1.00 0.42 N ATOM 506 CA ARG A 32 -0.052 -4.788 2.479 1.00 0.42 C ATOM 507 C ARG A 32 -1.545 -4.892 2.193 1.00 0.49 C ATOM 508 O ARG A 32 -2.306 -5.384 3.029 1.00 0.71 O ATOM 509 CB ARG A 32 0.593 -6.146 2.227 1.00 0.59 C ATOM 510 CG ARG A 32 2.097 -6.192 2.439 1.00 1.11 C ATOM 511 CD ARG A 32 2.587 -7.625 2.335 1.00 1.05 C ATOM 512 NE ARG A 32 4.043 -7.753 2.355 1.00 1.74 N ATOM 513 CZ ARG A 32 4.669 -8.811 2.876 1.00 2.15 C ATOM 514 NH1 ARG A 32 3.990 -9.679 3.613 1.00 2.09 N ATOM 515 NH2 ARG A 32 5.975 -8.976 2.707 1.00 3.14 N ATOM 0 H ARG A 32 0.598 -5.080 4.447 1.00 0.42 H new ATOM 0 HA ARG A 32 0.395 -4.043 1.821 1.00 0.42 H new ATOM 0 HB2 ARG A 32 0.126 -6.881 2.883 1.00 0.59 H new ATOM 0 HB3 ARG A 32 0.376 -6.450 1.203 1.00 0.59 H new ATOM 0 HG2 ARG A 32 2.597 -5.572 1.695 1.00 1.11 H new ATOM 0 HG3 ARG A 32 2.348 -5.782 3.417 1.00 1.11 H new ATOM 0 HD2 ARG A 32 2.169 -8.203 3.160 1.00 1.05 H new ATOM 0 HD3 ARG A 32 2.206 -8.064 1.413 1.00 1.05 H new ATOM 0 HE ARG A 32 4.605 -7.002 1.954 1.00 1.74 H new ATOM 0 HH11 ARG A 32 2.994 -9.537 3.780 1.00 2.09 H new ATOM 0 HH12 ARG A 32 4.464 -10.489 4.013 1.00 2.09 H new ATOM 0 HH21 ARG A 32 6.511 -8.291 2.175 1.00 3.14 H new ATOM 0 HH22 ARG A 32 6.443 -9.788 3.110 1.00 3.14 H new ATOM 529 N PRO A 33 -1.986 -4.416 1.017 1.00 0.44 N ATOM 530 CA PRO A 33 -3.375 -4.561 0.574 1.00 0.59 C ATOM 531 C PRO A 33 -3.818 -6.021 0.549 1.00 0.83 C ATOM 532 O PRO A 33 -3.430 -6.788 -0.339 1.00 0.96 O ATOM 533 CB PRO A 33 -3.370 -3.982 -0.842 1.00 0.58 C ATOM 534 CG PRO A 33 -2.203 -3.062 -0.871 1.00 0.55 C ATOM 535 CD PRO A 33 -1.173 -3.669 0.040 1.00 0.42 C ATOM 0 HA PRO A 33 -4.070 -4.057 1.246 1.00 0.59 H new ATOM 0 HB2 PRO A 33 -3.273 -4.768 -1.591 1.00 0.58 H new ATOM 0 HB3 PRO A 33 -4.298 -3.451 -1.056 1.00 0.58 H new ATOM 0 HG2 PRO A 33 -1.814 -2.957 -1.884 1.00 0.55 H new ATOM 0 HG3 PRO A 33 -2.484 -2.065 -0.532 1.00 0.55 H new ATOM 0 HD2 PRO A 33 -0.492 -4.325 -0.502 1.00 0.42 H new ATOM 0 HD3 PRO A 33 -0.563 -2.906 0.523 1.00 0.42 H new ATOM 543 N THR A 34 -4.601 -6.400 1.545 1.00 1.14 N ATOM 544 CA THR A 34 -5.116 -7.749 1.641 1.00 1.48 C ATOM 545 C THR A 34 -6.537 -7.826 1.092 1.00 1.62 C ATOM 546 O THR A 34 -7.453 -7.189 1.620 1.00 2.26 O ATOM 547 CB THR A 34 -5.090 -8.241 3.103 1.00 1.99 C ATOM 548 OG1 THR A 34 -5.569 -7.208 3.976 1.00 2.73 O ATOM 549 CG2 THR A 34 -3.683 -8.647 3.510 1.00 2.17 C ATOM 0 H THR A 34 -4.894 -5.784 2.303 1.00 1.14 H new ATOM 0 HA THR A 34 -4.474 -8.395 1.042 1.00 1.48 H new ATOM 0 HB THR A 34 -5.739 -9.113 3.184 1.00 1.99 H new ATOM 0 HG1 THR A 34 -5.551 -7.528 4.902 1.00 2.73 H new ATOM 0 HG21 THR A 34 -3.688 -8.991 4.544 1.00 2.17 H new ATOM 0 HG22 THR A 34 -3.335 -9.452 2.862 1.00 2.17 H new ATOM 0 HG23 THR A 34 -3.015 -7.790 3.416 1.00 2.17 H new ATOM 557 N ILE A 35 -6.710 -8.586 0.018 1.00 1.72 N ATOM 558 CA ILE A 35 -8.027 -8.785 -0.566 1.00 2.06 C ATOM 559 C ILE A 35 -8.780 -9.858 0.214 1.00 1.71 C ATOM 560 O ILE A 35 -8.194 -10.874 0.592 1.00 2.56 O ATOM 561 CB ILE A 35 -7.939 -9.172 -2.065 1.00 3.33 C ATOM 562 CG1 ILE A 35 -9.340 -9.304 -2.669 1.00 4.16 C ATOM 563 CG2 ILE A 35 -7.146 -10.461 -2.248 1.00 3.86 C ATOM 564 CD1 ILE A 35 -9.337 -9.589 -4.156 1.00 5.11 C ATOM 0 H ILE A 35 -5.955 -9.073 -0.465 1.00 1.72 H new ATOM 0 HA ILE A 35 -8.569 -7.841 -0.504 1.00 2.06 H new ATOM 0 HB ILE A 35 -7.413 -8.376 -2.592 1.00 3.33 H new ATOM 0 HG12 ILE A 35 -9.873 -10.104 -2.156 1.00 4.16 H new ATOM 0 HG13 ILE A 35 -9.893 -8.383 -2.486 1.00 4.16 H new ATOM 0 HG21 ILE A 35 -7.098 -10.712 -3.308 1.00 3.86 H new ATOM 0 HG22 ILE A 35 -6.136 -10.325 -1.862 1.00 3.86 H new ATOM 0 HG23 ILE A 35 -7.636 -11.270 -1.706 1.00 3.86 H new ATOM 0 HD11 ILE A 35 -10.364 -9.669 -4.513 1.00 5.11 H new ATOM 0 HD12 ILE A 35 -8.833 -8.778 -4.681 1.00 5.11 H new ATOM 0 HD13 ILE A 35 -8.812 -10.525 -4.346 1.00 5.11 H new ATOM 576 N ILE A 36 -10.066 -9.614 0.463 1.00 1.43 N ATOM 577 CA ILE A 36 -10.895 -10.520 1.262 1.00 2.11 C ATOM 578 C ILE A 36 -10.392 -10.555 2.706 1.00 2.74 C ATOM 579 O ILE A 36 -9.528 -11.359 3.066 1.00 3.15 O ATOM 580 CB ILE A 36 -10.923 -11.953 0.680 1.00 2.85 C ATOM 581 CG1 ILE A 36 -11.395 -11.929 -0.779 1.00 3.21 C ATOM 582 CG2 ILE A 36 -11.831 -12.851 1.513 1.00 3.91 C ATOM 583 CD1 ILE A 36 -11.349 -13.287 -1.451 1.00 4.05 C ATOM 0 H ILE A 36 -10.561 -8.790 0.121 1.00 1.43 H new ATOM 0 HA ILE A 36 -11.914 -10.135 1.236 1.00 2.11 H new ATOM 0 HB ILE A 36 -9.911 -12.357 0.713 1.00 2.85 H new ATOM 0 HG12 ILE A 36 -12.416 -11.548 -0.816 1.00 3.21 H new ATOM 0 HG13 ILE A 36 -10.774 -11.232 -1.342 1.00 3.21 H new ATOM 0 HG21 ILE A 36 -11.838 -13.855 1.089 1.00 3.91 H new ATOM 0 HG22 ILE A 36 -11.461 -12.893 2.537 1.00 3.91 H new ATOM 0 HG23 ILE A 36 -12.844 -12.448 1.509 1.00 3.91 H new ATOM 0 HD11 ILE A 36 -11.696 -13.196 -2.480 1.00 4.05 H new ATOM 0 HD12 ILE A 36 -10.325 -13.661 -1.445 1.00 4.05 H new ATOM 0 HD13 ILE A 36 -11.992 -13.982 -0.911 1.00 4.05 H new ATOM 595 N LEU A 37 -10.932 -9.672 3.527 1.00 3.40 N ATOM 596 CA LEU A 37 -10.487 -9.543 4.903 1.00 4.38 C ATOM 597 C LEU A 37 -11.066 -10.655 5.767 1.00 5.05 C ATOM 598 O LEU A 37 -12.232 -10.610 6.160 1.00 5.33 O ATOM 599 CB LEU A 37 -10.873 -8.172 5.459 1.00 5.14 C ATOM 600 CG LEU A 37 -10.186 -6.987 4.779 1.00 5.40 C ATOM 601 CD1 LEU A 37 -10.658 -5.678 5.387 1.00 6.01 C ATOM 602 CD2 LEU A 37 -8.676 -7.114 4.898 1.00 6.00 C ATOM 0 H LEU A 37 -11.681 -9.032 3.264 1.00 3.40 H new ATOM 0 HA LEU A 37 -9.401 -9.633 4.922 1.00 4.38 H new ATOM 0 HB2 LEU A 37 -11.952 -8.049 5.368 1.00 5.14 H new ATOM 0 HB3 LEU A 37 -10.638 -8.148 6.523 1.00 5.14 H new ATOM 0 HG LEU A 37 -10.453 -6.991 3.722 1.00 5.40 H new ATOM 0 HD11 LEU A 37 -10.159 -4.846 4.891 1.00 6.01 H new ATOM 0 HD12 LEU A 37 -11.736 -5.584 5.257 1.00 6.01 H new ATOM 0 HD13 LEU A 37 -10.418 -5.663 6.450 1.00 6.01 H new ATOM 0 HD21 LEU A 37 -8.200 -6.264 4.410 1.00 6.00 H new ATOM 0 HD22 LEU A 37 -8.394 -7.132 5.951 1.00 6.00 H new ATOM 0 HD23 LEU A 37 -8.350 -8.037 4.419 1.00 6.00 H new ATOM 614 N GLU A 38 -10.243 -11.655 6.032 1.00 5.66 N ATOM 615 CA GLU A 38 -10.622 -12.767 6.885 1.00 6.61 C ATOM 616 C GLU A 38 -10.251 -12.466 8.331 1.00 7.68 C ATOM 617 O GLU A 38 -9.222 -12.986 8.805 1.00 8.43 O ATOM 618 CB GLU A 38 -9.914 -14.040 6.417 1.00 6.81 C ATOM 619 CG GLU A 38 -10.315 -14.484 5.020 1.00 7.06 C ATOM 620 CD GLU A 38 -11.625 -15.239 5.003 1.00 7.21 C ATOM 621 OE1 GLU A 38 -12.687 -14.582 5.026 1.00 7.34 O ATOM 622 OE2 GLU A 38 -11.610 -16.489 4.972 1.00 7.42 O ATOM 623 OXT GLU A 38 -10.967 -11.674 8.979 1.00 7.93 O ATOM 0 H GLU A 38 -9.295 -11.718 5.662 1.00 5.66 H new ATOM 0 HA GLU A 38 -11.700 -12.914 6.822 1.00 6.61 H new ATOM 0 HB2 GLU A 38 -8.837 -13.876 6.441 1.00 6.81 H new ATOM 0 HB3 GLU A 38 -10.130 -14.844 7.120 1.00 6.81 H new ATOM 0 HG2 GLU A 38 -10.395 -13.610 4.374 1.00 7.06 H new ATOM 0 HG3 GLU A 38 -9.530 -15.116 4.604 1.00 7.06 H new TER 630 GLU A 38