USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -1.02 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.0459 USER MOD Single : A 30 THR OG1 : rot 180:sc=0.000359 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.419 12.575 -3.096 1.00 0.00 N ATOM 2 CA GLY A 1 -8.191 11.504 -3.787 1.00 0.00 C ATOM 3 C GLY A 1 -8.394 11.795 -5.260 1.00 0.00 C ATOM 4 O GLY A 1 -7.718 11.218 -6.113 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.307 12.329 -2.092 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.481 12.666 -3.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.929 13.478 -3.177 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.668 10.554 -3.676 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.162 11.391 -3.305 1.00 0.00 H new ATOM 10 N ARG A 2 -9.330 12.690 -5.562 1.00 0.00 N ATOM 11 CA ARG A 2 -9.620 13.055 -6.943 1.00 0.00 C ATOM 12 C ARG A 2 -8.445 13.799 -7.569 1.00 0.00 C ATOM 13 O ARG A 2 -7.886 14.716 -6.966 1.00 0.00 O ATOM 14 CB ARG A 2 -10.880 13.921 -7.008 1.00 0.00 C ATOM 15 CG ARG A 2 -12.141 13.195 -6.570 1.00 0.00 C ATOM 16 CD ARG A 2 -13.101 14.129 -5.853 1.00 0.00 C ATOM 17 NE ARG A 2 -14.152 14.621 -6.742 1.00 0.00 N ATOM 18 CZ ARG A 2 -15.244 15.255 -6.320 1.00 0.00 C ATOM 19 NH1 ARG A 2 -15.433 15.475 -5.025 1.00 0.00 N ATOM 20 NH2 ARG A 2 -16.149 15.671 -7.196 1.00 0.00 N ATOM 0 H ARG A 2 -9.900 13.175 -4.869 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.787 12.138 -7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.740 14.800 -6.378 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -11.013 14.278 -8.029 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -12.634 12.763 -7.441 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -11.876 12.368 -5.911 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -13.554 13.607 -5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -12.547 14.974 -5.444 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.042 14.470 -7.745 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -14.740 15.158 -4.347 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -16.271 15.961 -4.707 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -16.008 15.505 -8.193 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.986 16.157 -6.873 1.00 0.00 H new ATOM 34 N ALA A 3 -8.072 13.396 -8.778 1.00 0.00 N ATOM 35 CA ALA A 3 -6.963 14.024 -9.486 1.00 0.00 C ATOM 36 C ALA A 3 -5.660 13.873 -8.708 1.00 0.00 C ATOM 37 O ALA A 3 -5.285 14.750 -7.929 1.00 0.00 O ATOM 38 CB ALA A 3 -7.262 15.495 -9.737 1.00 0.00 C ATOM 0 H ALA A 3 -8.522 12.636 -9.289 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.844 13.520 -10.445 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.425 15.951 -10.266 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.165 15.585 -10.340 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.410 16.004 -8.784 1.00 0.00 H new ATOM 44 N MET A 4 -4.975 12.754 -8.923 1.00 0.00 N ATOM 45 CA MET A 4 -3.713 12.489 -8.242 1.00 0.00 C ATOM 46 C MET A 4 -2.722 11.808 -9.181 1.00 0.00 C ATOM 47 O MET A 4 -3.025 11.567 -10.350 1.00 0.00 O ATOM 48 CB MET A 4 -3.951 11.617 -7.006 1.00 0.00 C ATOM 49 CG MET A 4 -3.420 12.232 -5.718 1.00 0.00 C ATOM 50 SD MET A 4 -2.179 11.201 -4.912 1.00 0.00 S ATOM 51 CE MET A 4 -2.353 11.732 -3.211 1.00 0.00 C ATOM 0 H MET A 4 -5.272 12.017 -9.563 1.00 0.00 H new ATOM 0 HA MET A 4 -3.289 13.442 -7.927 1.00 0.00 H new ATOM 0 HB2 MET A 4 -5.021 11.436 -6.899 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.477 10.647 -7.159 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.988 13.208 -5.938 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.250 12.398 -5.031 1.00 0.00 H new ATOM 0 HE1 MET A 4 -1.649 11.183 -2.585 1.00 0.00 H new ATOM 0 HE2 MET A 4 -2.146 12.800 -3.140 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.370 11.536 -2.871 1.00 0.00 H new ATOM 61 N GLY A 5 -1.538 11.500 -8.664 1.00 0.00 N ATOM 62 CA GLY A 5 -0.524 10.849 -9.471 1.00 0.00 C ATOM 63 C GLY A 5 0.187 9.732 -8.728 1.00 0.00 C ATOM 64 O GLY A 5 -0.326 8.616 -8.649 1.00 0.00 O ATOM 0 H GLY A 5 -1.263 11.690 -7.700 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.986 10.444 -10.371 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.208 11.589 -9.794 1.00 0.00 H new ATOM 68 N PRO A 6 1.379 10.002 -8.168 1.00 0.00 N ATOM 69 CA PRO A 6 2.149 8.994 -7.431 1.00 0.00 C ATOM 70 C PRO A 6 1.554 8.697 -6.058 1.00 0.00 C ATOM 71 O PRO A 6 0.488 9.209 -5.708 1.00 0.00 O ATOM 72 CB PRO A 6 3.526 9.642 -7.285 1.00 0.00 C ATOM 73 CG PRO A 6 3.255 11.107 -7.300 1.00 0.00 C ATOM 74 CD PRO A 6 2.072 11.304 -8.211 1.00 0.00 C ATOM 0 HA PRO A 6 2.164 8.034 -7.947 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.011 9.338 -6.357 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.189 9.353 -8.101 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.039 11.474 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.122 11.660 -7.662 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.429 12.112 -7.863 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.384 11.559 -9.224 1.00 0.00 H new ATOM 82 N LEU A 7 2.247 7.869 -5.286 1.00 0.00 N ATOM 83 CA LEU A 7 1.789 7.504 -3.948 1.00 0.00 C ATOM 84 C LEU A 7 2.956 7.444 -2.968 1.00 0.00 C ATOM 85 O LEU A 7 3.780 6.534 -3.038 1.00 0.00 O ATOM 86 CB LEU A 7 1.076 6.144 -3.962 1.00 0.00 C ATOM 87 CG LEU A 7 1.312 5.282 -5.212 1.00 0.00 C ATOM 88 CD1 LEU A 7 1.598 3.834 -4.830 1.00 0.00 C ATOM 89 CD2 LEU A 7 0.112 5.358 -6.142 1.00 0.00 C ATOM 0 H LEU A 7 3.129 7.437 -5.562 1.00 0.00 H new ATOM 0 HA LEU A 7 1.088 8.274 -3.626 1.00 0.00 H new ATOM 0 HB2 LEU A 7 1.395 5.578 -3.087 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.005 6.315 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 7 2.185 5.673 -5.735 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.761 3.245 -5.733 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.489 3.792 -4.203 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.749 3.428 -4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.295 4.742 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.775 4.994 -5.622 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -0.046 6.392 -6.449 1.00 0.00 H new ATOM 101 N PRO A 8 3.037 8.398 -2.025 1.00 0.00 N ATOM 102 CA PRO A 8 4.107 8.407 -1.029 1.00 0.00 C ATOM 103 C PRO A 8 4.232 7.047 -0.352 1.00 0.00 C ATOM 104 O PRO A 8 3.319 6.225 -0.440 1.00 0.00 O ATOM 105 CB PRO A 8 3.656 9.471 -0.027 1.00 0.00 C ATOM 106 CG PRO A 8 2.775 10.381 -0.812 1.00 0.00 C ATOM 107 CD PRO A 8 2.092 9.516 -1.838 1.00 0.00 C ATOM 0 HA PRO A 8 5.085 8.617 -1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.119 9.024 0.810 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.508 10.008 0.391 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.046 10.870 -0.167 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.356 11.169 -1.291 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.121 9.167 -1.487 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.919 10.056 -2.769 1.00 0.00 H new ATOM 115 N PRO A 9 5.351 6.780 0.329 1.00 0.00 N ATOM 116 CA PRO A 9 5.556 5.501 1.006 1.00 0.00 C ATOM 117 C PRO A 9 4.405 5.170 1.947 1.00 0.00 C ATOM 118 O PRO A 9 3.963 6.010 2.730 1.00 0.00 O ATOM 119 CB PRO A 9 6.866 5.695 1.788 1.00 0.00 C ATOM 120 CG PRO A 9 7.137 7.165 1.757 1.00 0.00 C ATOM 121 CD PRO A 9 6.497 7.681 0.500 1.00 0.00 C ATOM 0 HA PRO A 9 5.603 4.670 0.303 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.768 5.336 2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.682 5.136 1.331 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.721 7.657 2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.209 7.364 1.758 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.184 8.720 0.602 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.178 7.636 -0.350 1.00 0.00 H new ATOM 129 N GLY A 10 3.910 3.943 1.847 1.00 0.00 N ATOM 130 CA GLY A 10 2.796 3.515 2.672 1.00 0.00 C ATOM 131 C GLY A 10 1.634 3.051 1.823 1.00 0.00 C ATOM 132 O GLY A 10 1.097 1.963 2.027 1.00 0.00 O ATOM 0 H GLY A 10 4.262 3.233 1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.116 2.706 3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.477 4.338 3.312 1.00 0.00 H new ATOM 136 N TRP A 11 1.259 3.877 0.852 1.00 0.00 N ATOM 137 CA TRP A 11 0.171 3.555 -0.059 1.00 0.00 C ATOM 138 C TRP A 11 0.726 2.896 -1.316 1.00 0.00 C ATOM 139 O TRP A 11 1.590 3.464 -1.983 1.00 0.00 O ATOM 140 CB TRP A 11 -0.593 4.824 -0.444 1.00 0.00 C ATOM 141 CG TRP A 11 -1.960 4.555 -0.984 1.00 0.00 C ATOM 142 CD1 TRP A 11 -3.132 4.542 -0.287 1.00 0.00 C ATOM 143 CD2 TRP A 11 -2.292 4.260 -2.340 1.00 0.00 C ATOM 144 NE1 TRP A 11 -4.178 4.254 -1.134 1.00 0.00 N ATOM 145 CE2 TRP A 11 -3.685 4.078 -2.401 1.00 0.00 C ATOM 146 CE3 TRP A 11 -1.543 4.134 -3.508 1.00 0.00 C ATOM 147 CZ2 TRP A 11 -4.342 3.774 -3.591 1.00 0.00 C ATOM 148 CZ3 TRP A 11 -2.193 3.833 -4.687 1.00 0.00 C ATOM 149 CH2 TRP A 11 -3.578 3.658 -4.721 1.00 0.00 C ATOM 0 H TRP A 11 1.698 4.781 0.677 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.511 2.868 0.442 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.677 5.468 0.431 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.018 5.373 -1.190 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.226 4.730 0.772 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.159 4.183 -0.863 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.472 4.270 -3.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -5.413 3.635 -3.621 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -1.622 3.731 -5.598 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.057 3.426 -5.660 1.00 0.00 H new ATOM 160 N GLU A 12 0.242 1.702 -1.637 1.00 0.00 N ATOM 161 CA GLU A 12 0.721 0.995 -2.817 1.00 0.00 C ATOM 162 C GLU A 12 -0.366 0.124 -3.439 1.00 0.00 C ATOM 163 O GLU A 12 -0.572 -1.015 -3.030 1.00 0.00 O ATOM 164 CB GLU A 12 1.934 0.139 -2.461 1.00 0.00 C ATOM 165 CG GLU A 12 2.816 -0.175 -3.654 1.00 0.00 C ATOM 166 CD GLU A 12 4.060 0.690 -3.706 1.00 0.00 C ATOM 167 OE1 GLU A 12 3.960 1.891 -3.379 1.00 0.00 O ATOM 168 OE2 GLU A 12 5.133 0.168 -4.076 1.00 0.00 O ATOM 0 H GLU A 12 -0.473 1.208 -1.103 1.00 0.00 H new ATOM 0 HA GLU A 12 1.007 1.745 -3.554 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.526 0.656 -1.706 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.593 -0.795 -2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.109 -1.224 -3.618 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.243 -0.036 -4.571 1.00 0.00 H new ATOM 175 N ARG A 13 -1.045 0.666 -4.447 1.00 0.00 N ATOM 176 CA ARG A 13 -2.097 -0.068 -5.142 1.00 0.00 C ATOM 177 C ARG A 13 -1.673 -0.378 -6.570 1.00 0.00 C ATOM 178 O ARG A 13 -1.558 0.521 -7.403 1.00 0.00 O ATOM 179 CB ARG A 13 -3.402 0.728 -5.147 1.00 0.00 C ATOM 180 CG ARG A 13 -4.626 -0.112 -5.476 1.00 0.00 C ATOM 181 CD ARG A 13 -5.372 0.435 -6.684 1.00 0.00 C ATOM 182 NE ARG A 13 -5.631 1.868 -6.569 1.00 0.00 N ATOM 183 CZ ARG A 13 -6.587 2.389 -5.803 1.00 0.00 C ATOM 184 NH1 ARG A 13 -7.379 1.599 -5.088 1.00 0.00 N ATOM 185 NH2 ARG A 13 -6.753 3.704 -5.752 1.00 0.00 N ATOM 0 H ARG A 13 -0.885 1.610 -4.800 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.264 -1.005 -4.610 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.540 1.189 -4.169 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -3.321 1.537 -5.873 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.321 -1.140 -5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.294 -0.136 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.790 0.244 -7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.317 -0.096 -6.796 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.045 2.507 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.257 0.587 -5.124 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.110 2.004 -4.503 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.148 4.316 -6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.486 4.103 -5.165 1.00 0.00 H new ATOM 199 N ARG A 14 -1.425 -1.653 -6.844 1.00 0.00 N ATOM 200 CA ARG A 14 -0.998 -2.078 -8.166 1.00 0.00 C ATOM 201 C ARG A 14 -1.611 -3.426 -8.525 1.00 0.00 C ATOM 202 O ARG A 14 -2.468 -3.942 -7.807 1.00 0.00 O ATOM 203 CB ARG A 14 0.531 -2.165 -8.230 1.00 0.00 C ATOM 204 CG ARG A 14 1.250 -1.475 -7.075 1.00 0.00 C ATOM 205 CD ARG A 14 1.201 -2.299 -5.793 1.00 0.00 C ATOM 206 NE ARG A 14 1.536 -3.706 -6.013 1.00 0.00 N ATOM 207 CZ ARG A 14 2.195 -4.463 -5.137 1.00 0.00 C ATOM 208 NH1 ARG A 14 2.601 -3.957 -3.980 1.00 0.00 N ATOM 209 NH2 ARG A 14 2.444 -5.735 -5.417 1.00 0.00 N ATOM 0 H ARG A 14 -1.513 -2.410 -6.166 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.342 -1.337 -8.888 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.823 -3.215 -8.248 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.869 -1.724 -9.168 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.289 -1.296 -7.351 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.796 -0.500 -6.896 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.893 -1.874 -5.066 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.203 -2.231 -5.360 1.00 0.00 H new ATOM 0 HE ARG A 14 1.247 -4.134 -6.892 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.409 -2.981 -3.755 1.00 0.00 H new ATOM 0 HH12 ARG A 14 3.105 -4.544 -3.315 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.131 -6.133 -6.302 1.00 0.00 H new ATOM 0 HH22 ARG A 14 2.949 -6.315 -4.747 1.00 0.00 H new ATOM 223 N VAL A 15 -1.164 -3.997 -9.639 1.00 0.00 N ATOM 224 CA VAL A 15 -1.667 -5.288 -10.092 1.00 0.00 C ATOM 225 C VAL A 15 -0.564 -6.342 -10.077 1.00 0.00 C ATOM 226 O VAL A 15 0.299 -6.367 -10.955 1.00 0.00 O ATOM 227 CB VAL A 15 -2.264 -5.192 -11.510 1.00 0.00 C ATOM 228 CG1 VAL A 15 -1.207 -4.762 -12.517 1.00 0.00 C ATOM 229 CG2 VAL A 15 -2.892 -6.517 -11.915 1.00 0.00 C ATOM 0 H VAL A 15 -0.454 -3.585 -10.245 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.454 -5.585 -9.399 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.045 -4.432 -11.501 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -1.653 -4.702 -13.510 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.813 -3.785 -12.236 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.396 -5.491 -12.527 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.308 -6.431 -12.919 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.132 -7.298 -11.903 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.686 -6.773 -11.214 1.00 0.00 H new ATOM 239 N ASP A 16 -0.598 -7.211 -9.071 1.00 0.00 N ATOM 240 CA ASP A 16 0.399 -8.267 -8.943 1.00 0.00 C ATOM 241 C ASP A 16 -0.146 -9.593 -9.449 1.00 0.00 C ATOM 242 O ASP A 16 -1.359 -9.777 -9.559 1.00 0.00 O ATOM 243 CB ASP A 16 0.840 -8.408 -7.491 1.00 0.00 C ATOM 244 CG ASP A 16 2.218 -9.027 -7.361 1.00 0.00 C ATOM 245 OD1 ASP A 16 3.096 -8.702 -8.188 1.00 0.00 O ATOM 246 OD2 ASP A 16 2.420 -9.836 -6.430 1.00 0.00 O ATOM 0 H ASP A 16 -1.304 -7.204 -8.335 1.00 0.00 H new ATOM 0 HA ASP A 16 1.260 -7.992 -9.552 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.840 -7.426 -7.018 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.117 -9.021 -6.953 1.00 0.00 H new ATOM 251 N ASN A 17 0.758 -10.511 -9.767 1.00 0.00 N ATOM 252 CA ASN A 17 0.367 -11.818 -10.279 1.00 0.00 C ATOM 253 C ASN A 17 -0.398 -11.677 -11.594 1.00 0.00 C ATOM 254 O ASN A 17 -0.991 -12.639 -12.081 1.00 0.00 O ATOM 255 CB ASN A 17 -0.492 -12.557 -9.251 1.00 0.00 C ATOM 256 CG ASN A 17 0.281 -12.906 -7.994 1.00 0.00 C ATOM 257 OD1 ASN A 17 1.289 -13.611 -8.048 1.00 0.00 O ATOM 258 ND2 ASN A 17 -0.189 -12.414 -6.855 1.00 0.00 N ATOM 0 H ASN A 17 1.765 -10.375 -9.680 1.00 0.00 H new ATOM 0 HA ASN A 17 1.273 -12.396 -10.464 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.350 -11.938 -8.987 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.884 -13.470 -9.699 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.289 -12.616 -5.977 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.028 -11.834 -6.858 1.00 0.00 H new ATOM 265 N MET A 18 -0.383 -10.471 -12.164 1.00 0.00 N ATOM 266 CA MET A 18 -1.078 -10.212 -13.420 1.00 0.00 C ATOM 267 C MET A 18 -2.556 -10.581 -13.312 1.00 0.00 C ATOM 268 O MET A 18 -3.032 -11.489 -13.994 1.00 0.00 O ATOM 269 CB MET A 18 -0.423 -10.997 -14.559 1.00 0.00 C ATOM 270 CG MET A 18 0.702 -10.244 -15.250 1.00 0.00 C ATOM 271 SD MET A 18 1.367 -11.135 -16.668 1.00 0.00 S ATOM 272 CE MET A 18 2.653 -12.105 -15.885 1.00 0.00 C ATOM 0 H MET A 18 0.102 -9.662 -11.775 1.00 0.00 H new ATOM 0 HA MET A 18 -1.006 -9.146 -13.635 1.00 0.00 H new ATOM 0 HB2 MET A 18 -0.032 -11.935 -14.165 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.184 -11.254 -15.296 1.00 0.00 H new ATOM 0 HG2 MET A 18 0.335 -9.271 -15.577 1.00 0.00 H new ATOM 0 HG3 MET A 18 1.503 -10.059 -14.534 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.159 -12.712 -16.636 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.374 -11.439 -15.412 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.210 -12.755 -15.130 1.00 0.00 H new ATOM 282 N GLY A 19 -3.276 -9.871 -12.449 1.00 0.00 N ATOM 283 CA GLY A 19 -4.689 -10.143 -12.266 1.00 0.00 C ATOM 284 C GLY A 19 -5.449 -8.947 -11.726 1.00 0.00 C ATOM 285 O GLY A 19 -5.635 -7.953 -12.427 1.00 0.00 O ATOM 0 H GLY A 19 -2.907 -9.114 -11.874 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.123 -10.444 -13.219 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.808 -10.983 -11.582 1.00 0.00 H new ATOM 289 N ARG A 20 -5.896 -9.048 -10.477 1.00 0.00 N ATOM 290 CA ARG A 20 -6.645 -7.970 -9.842 1.00 0.00 C ATOM 291 C ARG A 20 -5.705 -6.938 -9.223 1.00 0.00 C ATOM 292 O ARG A 20 -4.539 -7.226 -8.955 1.00 0.00 O ATOM 293 CB ARG A 20 -7.581 -8.535 -8.773 1.00 0.00 C ATOM 294 CG ARG A 20 -8.464 -7.487 -8.115 1.00 0.00 C ATOM 295 CD ARG A 20 -9.382 -6.815 -9.124 1.00 0.00 C ATOM 296 NE ARG A 20 -10.101 -5.685 -8.544 1.00 0.00 N ATOM 297 CZ ARG A 20 -10.671 -4.721 -9.263 1.00 0.00 C ATOM 298 NH1 ARG A 20 -10.611 -4.746 -10.588 1.00 0.00 N ATOM 299 NH2 ARG A 20 -11.306 -3.728 -8.654 1.00 0.00 N ATOM 0 H ARG A 20 -5.752 -9.866 -9.885 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.238 -7.473 -10.610 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.214 -9.299 -9.225 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.985 -9.028 -8.005 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.062 -7.954 -7.332 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.839 -6.735 -7.633 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.795 -6.472 -9.976 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.098 -7.544 -9.504 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.171 -5.631 -7.528 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.126 -5.508 -11.062 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.050 -4.004 -11.133 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.357 -3.704 -7.636 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.743 -2.989 -9.204 1.00 0.00 H new ATOM 313 N ILE A 21 -6.226 -5.735 -8.999 1.00 0.00 N ATOM 314 CA ILE A 21 -5.441 -4.658 -8.409 1.00 0.00 C ATOM 315 C ILE A 21 -5.916 -4.346 -6.994 1.00 0.00 C ATOM 316 O ILE A 21 -7.098 -4.069 -6.775 1.00 0.00 O ATOM 317 CB ILE A 21 -5.525 -3.374 -9.260 1.00 0.00 C ATOM 318 CG1 ILE A 21 -5.283 -3.695 -10.738 1.00 0.00 C ATOM 319 CG2 ILE A 21 -4.527 -2.339 -8.762 1.00 0.00 C ATOM 320 CD1 ILE A 21 -6.517 -3.541 -11.599 1.00 0.00 C ATOM 0 H ILE A 21 -7.190 -5.482 -9.218 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.406 -4.999 -8.376 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.527 -2.957 -9.161 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.499 -3.041 -11.120 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.915 -4.717 -10.824 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.600 -1.440 -9.374 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.748 -2.091 -7.724 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.517 -2.744 -8.831 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.272 -3.784 -12.633 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.296 -4.215 -11.242 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.874 -2.513 -11.543 1.00 0.00 H new ATOM 332 N TYR A 22 -4.997 -4.390 -6.035 1.00 0.00 N ATOM 333 CA TYR A 22 -5.332 -4.109 -4.645 1.00 0.00 C ATOM 334 C TYR A 22 -4.377 -3.073 -4.063 1.00 0.00 C ATOM 335 O TYR A 22 -3.257 -2.908 -4.543 1.00 0.00 O ATOM 336 CB TYR A 22 -5.299 -5.399 -3.817 1.00 0.00 C ATOM 337 CG TYR A 22 -4.130 -6.310 -4.134 1.00 0.00 C ATOM 338 CD1 TYR A 22 -2.821 -5.839 -4.139 1.00 0.00 C ATOM 339 CD2 TYR A 22 -4.341 -7.652 -4.428 1.00 0.00 C ATOM 340 CE1 TYR A 22 -1.761 -6.678 -4.428 1.00 0.00 C ATOM 341 CE2 TYR A 22 -3.287 -8.497 -4.716 1.00 0.00 C ATOM 342 CZ TYR A 22 -1.998 -8.004 -4.715 1.00 0.00 C ATOM 343 OH TYR A 22 -0.944 -8.842 -5.002 1.00 0.00 O ATOM 0 H TYR A 22 -4.016 -4.617 -6.195 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.342 -3.701 -4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.265 -5.138 -2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.227 -5.947 -3.981 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.630 -4.800 -3.913 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.348 -8.041 -4.431 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -0.751 -6.295 -4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.471 -9.537 -4.941 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.283 -9.744 -5.181 1.00 0.00 H new ATOM 353 N TYR A 23 -4.829 -2.373 -3.030 1.00 0.00 N ATOM 354 CA TYR A 23 -4.016 -1.351 -2.383 1.00 0.00 C ATOM 355 C TYR A 23 -3.289 -1.941 -1.181 1.00 0.00 C ATOM 356 O TYR A 23 -3.831 -2.000 -0.077 1.00 0.00 O ATOM 357 CB TYR A 23 -4.904 -0.155 -1.988 1.00 0.00 C ATOM 358 CG TYR A 23 -4.496 0.576 -0.722 1.00 0.00 C ATOM 359 CD1 TYR A 23 -3.159 0.767 -0.392 1.00 0.00 C ATOM 360 CD2 TYR A 23 -5.461 1.082 0.140 1.00 0.00 C ATOM 361 CE1 TYR A 23 -2.798 1.435 0.762 1.00 0.00 C ATOM 362 CE2 TYR A 23 -5.108 1.753 1.295 1.00 0.00 C ATOM 363 CZ TYR A 23 -3.776 1.927 1.602 1.00 0.00 C ATOM 364 OH TYR A 23 -3.419 2.595 2.750 1.00 0.00 O ATOM 0 H TYR A 23 -5.756 -2.495 -2.622 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.257 -0.990 -3.077 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.909 0.558 -2.812 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.928 -0.510 -1.867 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.390 0.387 -1.048 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.506 0.948 -0.097 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.755 1.572 1.006 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -5.872 2.139 1.954 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.226 2.877 3.229 1.00 0.00 H new ATOM 374 N VAL A 24 -2.057 -2.382 -1.414 1.00 0.00 N ATOM 375 CA VAL A 24 -1.247 -2.973 -0.361 1.00 0.00 C ATOM 376 C VAL A 24 -0.403 -1.919 0.344 1.00 0.00 C ATOM 377 O VAL A 24 0.157 -1.025 -0.292 1.00 0.00 O ATOM 378 CB VAL A 24 -0.334 -4.088 -0.913 1.00 0.00 C ATOM 379 CG1 VAL A 24 0.544 -3.558 -2.033 1.00 0.00 C ATOM 380 CG2 VAL A 24 0.510 -4.695 0.199 1.00 0.00 C ATOM 0 H VAL A 24 -1.600 -2.340 -2.325 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.934 -3.412 0.362 1.00 0.00 H new ATOM 0 HB VAL A 24 -0.967 -4.875 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.180 -4.360 -2.408 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.084 -3.185 -2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.167 -2.748 -1.654 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.146 -5.479 -0.213 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.133 -3.921 0.647 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.143 -5.121 0.960 1.00 0.00 H new ATOM 390 N ASP A 25 -0.327 -2.031 1.665 1.00 0.00 N ATOM 391 CA ASP A 25 0.438 -1.090 2.471 1.00 0.00 C ATOM 392 C ASP A 25 1.900 -1.517 2.567 1.00 0.00 C ATOM 393 O ASP A 25 2.260 -2.350 3.398 1.00 0.00 O ATOM 394 CB ASP A 25 -0.168 -0.981 3.871 1.00 0.00 C ATOM 395 CG ASP A 25 0.002 0.403 4.466 1.00 0.00 C ATOM 396 OD1 ASP A 25 1.159 0.814 4.696 1.00 0.00 O ATOM 397 OD2 ASP A 25 -1.023 1.076 4.705 1.00 0.00 O ATOM 0 H ASP A 25 -0.788 -2.767 2.201 1.00 0.00 H new ATOM 0 HA ASP A 25 0.396 -0.115 1.986 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -1.229 -1.226 3.825 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.301 -1.716 4.526 1.00 0.00 H new ATOM 402 N HIS A 26 2.734 -0.936 1.712 1.00 0.00 N ATOM 403 CA HIS A 26 4.158 -1.250 1.697 1.00 0.00 C ATOM 404 C HIS A 26 4.785 -1.022 3.071 1.00 0.00 C ATOM 405 O HIS A 26 5.821 -1.602 3.394 1.00 0.00 O ATOM 406 CB HIS A 26 4.872 -0.395 0.648 1.00 0.00 C ATOM 407 CG HIS A 26 5.898 -1.149 -0.140 1.00 0.00 C ATOM 408 ND1 HIS A 26 7.196 -1.328 0.291 1.00 0.00 N ATOM 409 CD2 HIS A 26 5.815 -1.768 -1.341 1.00 0.00 C ATOM 410 CE1 HIS A 26 7.865 -2.025 -0.610 1.00 0.00 C ATOM 411 NE2 HIS A 26 7.049 -2.305 -1.609 1.00 0.00 N ATOM 0 H HIS A 26 2.448 -0.244 1.019 1.00 0.00 H new ATOM 0 HA HIS A 26 4.271 -2.303 1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.132 0.019 -0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.354 0.448 1.144 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.940 -1.828 -1.971 1.00 0.00 H new ATOM 0 HE1 HIS A 26 8.903 -2.316 -0.541 1.00 0.00 H new ATOM 0 HE2 HIS A 26 7.296 -2.835 -2.445 1.00 0.00 H new ATOM 420 N PHE A 27 4.151 -0.170 3.872 1.00 0.00 N ATOM 421 CA PHE A 27 4.648 0.137 5.208 1.00 0.00 C ATOM 422 C PHE A 27 4.610 -1.094 6.110 1.00 0.00 C ATOM 423 O PHE A 27 5.373 -1.191 7.072 1.00 0.00 O ATOM 424 CB PHE A 27 3.820 1.264 5.832 1.00 0.00 C ATOM 425 CG PHE A 27 4.646 2.280 6.568 1.00 0.00 C ATOM 426 CD1 PHE A 27 5.026 2.061 7.883 1.00 0.00 C ATOM 427 CD2 PHE A 27 5.041 3.454 5.947 1.00 0.00 C ATOM 428 CE1 PHE A 27 5.785 2.994 8.563 1.00 0.00 C ATOM 429 CE2 PHE A 27 5.800 4.390 6.622 1.00 0.00 C ATOM 430 CZ PHE A 27 6.172 4.160 7.932 1.00 0.00 C ATOM 0 H PHE A 27 3.293 0.319 3.619 1.00 0.00 H new ATOM 0 HA PHE A 27 5.685 0.459 5.114 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.256 1.767 5.047 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.093 0.832 6.520 1.00 0.00 H new ATOM 0 HD1 PHE A 27 4.726 1.151 8.381 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.752 3.639 4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 27 6.075 2.812 9.587 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.102 5.301 6.126 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.765 4.891 8.462 1.00 0.00 H new ATOM 440 N THR A 28 3.716 -2.032 5.802 1.00 0.00 N ATOM 441 CA THR A 28 3.590 -3.248 6.599 1.00 0.00 C ATOM 442 C THR A 28 3.691 -4.500 5.724 1.00 0.00 C ATOM 443 O THR A 28 4.786 -5.014 5.498 1.00 0.00 O ATOM 444 CB THR A 28 2.269 -3.240 7.372 1.00 0.00 C ATOM 445 OG1 THR A 28 1.295 -2.468 6.692 1.00 0.00 O ATOM 446 CG2 THR A 28 2.400 -2.682 8.772 1.00 0.00 C ATOM 0 H THR A 28 3.073 -1.973 5.012 1.00 0.00 H new ATOM 0 HA THR A 28 4.415 -3.272 7.311 1.00 0.00 H new ATOM 0 HB THR A 28 1.967 -4.285 7.441 1.00 0.00 H new ATOM 0 HG1 THR A 28 0.457 -2.476 7.201 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.428 -2.705 9.265 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.109 -3.285 9.339 1.00 0.00 H new ATOM 0 HG23 THR A 28 2.757 -1.653 8.722 1.00 0.00 H new ATOM 454 N ARG A 29 2.550 -4.989 5.236 1.00 0.00 N ATOM 455 CA ARG A 29 2.527 -6.182 4.391 1.00 0.00 C ATOM 456 C ARG A 29 1.103 -6.540 3.968 1.00 0.00 C ATOM 457 O ARG A 29 0.897 -7.135 2.910 1.00 0.00 O ATOM 458 CB ARG A 29 3.163 -7.369 5.121 1.00 0.00 C ATOM 459 CG ARG A 29 2.392 -7.814 6.354 1.00 0.00 C ATOM 460 CD ARG A 29 3.019 -7.275 7.630 1.00 0.00 C ATOM 461 NE ARG A 29 4.119 -8.116 8.096 1.00 0.00 N ATOM 462 CZ ARG A 29 5.034 -7.718 8.979 1.00 0.00 C ATOM 463 NH1 ARG A 29 4.982 -6.496 9.493 1.00 0.00 N ATOM 464 NH2 ARG A 29 6.001 -8.545 9.348 1.00 0.00 N ATOM 0 H ARG A 29 1.633 -4.578 5.411 1.00 0.00 H new ATOM 0 HA ARG A 29 3.105 -5.959 3.494 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.242 -8.209 4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.178 -7.102 5.415 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.360 -7.471 6.282 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.364 -8.903 6.393 1.00 0.00 H new ATOM 0 HD2 ARG A 29 3.385 -6.263 7.455 1.00 0.00 H new ATOM 0 HD3 ARG A 29 2.258 -7.209 8.408 1.00 0.00 H new ATOM 0 HE ARG A 29 4.191 -9.063 7.724 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.239 -5.856 9.213 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.685 -6.197 10.169 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.045 -9.486 8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.702 -8.241 10.024 1.00 0.00 H new ATOM 478 N THR A 30 0.124 -6.183 4.796 1.00 0.00 N ATOM 479 CA THR A 30 -1.271 -6.480 4.490 1.00 0.00 C ATOM 480 C THR A 30 -1.750 -5.639 3.317 1.00 0.00 C ATOM 481 O THR A 30 -1.066 -4.710 2.888 1.00 0.00 O ATOM 482 CB THR A 30 -2.156 -6.210 5.707 1.00 0.00 C ATOM 483 OG1 THR A 30 -1.527 -6.658 6.895 1.00 0.00 O ATOM 484 CG2 THR A 30 -3.512 -6.883 5.620 1.00 0.00 C ATOM 0 H THR A 30 0.270 -5.691 5.678 1.00 0.00 H new ATOM 0 HA THR A 30 -1.342 -7.535 4.225 1.00 0.00 H new ATOM 0 HB THR A 30 -2.304 -5.130 5.724 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.109 -6.475 7.662 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.091 -6.652 6.514 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.043 -6.520 4.740 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.378 -7.962 5.543 1.00 0.00 H new ATOM 492 N THR A 31 -2.925 -5.970 2.794 1.00 0.00 N ATOM 493 CA THR A 31 -3.478 -5.238 1.665 1.00 0.00 C ATOM 494 C THR A 31 -4.915 -4.829 1.904 1.00 0.00 C ATOM 495 O THR A 31 -5.595 -5.361 2.780 1.00 0.00 O ATOM 496 CB THR A 31 -3.429 -6.084 0.398 1.00 0.00 C ATOM 497 OG1 THR A 31 -2.160 -6.694 0.240 1.00 0.00 O ATOM 498 CG2 THR A 31 -3.725 -5.292 -0.858 1.00 0.00 C ATOM 0 H THR A 31 -3.508 -6.735 3.132 1.00 0.00 H new ATOM 0 HA THR A 31 -2.867 -4.343 1.548 1.00 0.00 H new ATOM 0 HB THR A 31 -4.206 -6.837 0.526 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.155 -7.232 -0.579 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.674 -5.951 -1.724 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.723 -4.860 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 31 -2.991 -4.494 -0.966 1.00 0.00 H new ATOM 506 N THR A 32 -5.375 -3.897 1.085 1.00 0.00 N ATOM 507 CA THR A 32 -6.738 -3.425 1.162 1.00 0.00 C ATOM 508 C THR A 32 -7.315 -3.267 -0.241 1.00 0.00 C ATOM 509 O THR A 32 -6.734 -2.608 -1.103 1.00 0.00 O ATOM 510 CB THR A 32 -6.816 -2.110 1.937 1.00 0.00 C ATOM 511 OG1 THR A 32 -7.554 -2.274 3.134 1.00 0.00 O ATOM 512 CG2 THR A 32 -7.457 -0.987 1.154 1.00 0.00 C ATOM 0 H THR A 32 -4.816 -3.453 0.356 1.00 0.00 H new ATOM 0 HA THR A 32 -7.333 -4.162 1.701 1.00 0.00 H new ATOM 0 HB THR A 32 -5.781 -1.840 2.145 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.590 -1.421 3.615 1.00 0.00 H new ATOM 0 HG21 THR A 32 -7.479 -0.084 1.765 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.880 -0.799 0.249 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.475 -1.267 0.883 1.00 0.00 H new ATOM 520 N TRP A 33 -8.448 -3.905 -0.456 1.00 0.00 N ATOM 521 CA TRP A 33 -9.125 -3.889 -1.735 1.00 0.00 C ATOM 522 C TRP A 33 -10.443 -4.653 -1.629 1.00 0.00 C ATOM 523 O TRP A 33 -11.416 -4.352 -2.318 1.00 0.00 O ATOM 524 CB TRP A 33 -8.225 -4.538 -2.780 1.00 0.00 C ATOM 525 CG TRP A 33 -8.276 -6.036 -2.754 1.00 0.00 C ATOM 526 CD1 TRP A 33 -8.738 -6.863 -3.735 1.00 0.00 C ATOM 527 CD2 TRP A 33 -7.860 -6.880 -1.676 1.00 0.00 C ATOM 528 NE1 TRP A 33 -8.636 -8.173 -3.332 1.00 0.00 N ATOM 529 CE2 TRP A 33 -8.100 -8.209 -2.071 1.00 0.00 C ATOM 530 CE3 TRP A 33 -7.307 -6.639 -0.417 1.00 0.00 C ATOM 531 CZ2 TRP A 33 -7.805 -9.290 -1.247 1.00 0.00 C ATOM 532 CZ3 TRP A 33 -7.018 -7.711 0.398 1.00 0.00 C ATOM 533 CH2 TRP A 33 -7.266 -9.020 -0.018 1.00 0.00 C ATOM 0 H TRP A 33 -8.928 -4.453 0.258 1.00 0.00 H new ATOM 0 HA TRP A 33 -9.339 -2.861 -2.028 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -8.517 -4.188 -3.770 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -7.197 -4.213 -2.618 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.127 -6.537 -4.688 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.914 -8.986 -3.882 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.109 -5.630 -0.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.994 -10.305 -1.565 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.592 -7.536 1.375 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.027 -9.839 0.645 1.00 0.00 H new ATOM 544 N GLN A 34 -10.446 -5.655 -0.750 1.00 0.00 N ATOM 545 CA GLN A 34 -11.616 -6.491 -0.523 1.00 0.00 C ATOM 546 C GLN A 34 -12.642 -5.762 0.342 1.00 0.00 C ATOM 547 O GLN A 34 -12.426 -4.618 0.744 1.00 0.00 O ATOM 548 CB GLN A 34 -11.198 -7.808 0.146 1.00 0.00 C ATOM 549 CG GLN A 34 -11.907 -9.027 -0.419 1.00 0.00 C ATOM 550 CD GLN A 34 -12.048 -10.143 0.598 1.00 0.00 C ATOM 551 OE1 GLN A 34 -11.067 -10.789 0.968 1.00 0.00 O ATOM 552 NE2 GLN A 34 -13.273 -10.375 1.056 1.00 0.00 N ATOM 0 H GLN A 34 -9.639 -5.906 -0.179 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.076 -6.712 -1.486 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -10.122 -7.938 0.032 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.400 -7.743 1.215 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -12.896 -8.736 -0.773 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -11.355 -9.396 -1.283 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.057 -9.815 0.722 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.430 -11.113 1.742 1.00 0.00 H new ATOM 561 N ARG A 35 -13.758 -6.428 0.621 1.00 0.00 N ATOM 562 CA ARG A 35 -14.816 -5.838 1.435 1.00 0.00 C ATOM 563 C ARG A 35 -14.819 -6.432 2.844 1.00 0.00 C ATOM 564 O ARG A 35 -15.282 -7.553 3.050 1.00 0.00 O ATOM 565 CB ARG A 35 -16.177 -6.058 0.776 1.00 0.00 C ATOM 566 CG ARG A 35 -17.156 -4.917 1.000 1.00 0.00 C ATOM 567 CD ARG A 35 -17.075 -3.883 -0.113 1.00 0.00 C ATOM 568 NE ARG A 35 -16.879 -2.532 0.409 1.00 0.00 N ATOM 569 CZ ARG A 35 -16.445 -1.510 -0.325 1.00 0.00 C ATOM 570 NH1 ARG A 35 -16.160 -1.680 -1.610 1.00 0.00 N ATOM 571 NH2 ARG A 35 -16.296 -0.313 0.226 1.00 0.00 N ATOM 0 H ARG A 35 -13.953 -7.375 0.296 1.00 0.00 H new ATOM 0 HA ARG A 35 -14.624 -4.768 1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -16.034 -6.197 -0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -16.613 -6.980 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -18.170 -5.313 1.057 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -16.946 -4.439 1.957 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -16.254 -4.135 -0.783 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -17.990 -3.914 -0.704 1.00 0.00 H new ATOM 0 HE ARG A 35 -17.087 -2.362 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -16.273 -2.598 -2.040 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -15.828 -0.893 -2.167 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -16.514 -0.175 1.213 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.963 0.470 -0.337 1.00 0.00 H new ATOM 585 N PRO A 36 -14.300 -5.687 3.839 1.00 0.00 N ATOM 586 CA PRO A 36 -14.250 -6.153 5.230 1.00 0.00 C ATOM 587 C PRO A 36 -15.638 -6.451 5.789 1.00 0.00 C ATOM 588 O PRO A 36 -16.576 -5.680 5.588 1.00 0.00 O ATOM 589 CB PRO A 36 -13.611 -4.983 5.988 1.00 0.00 C ATOM 590 CG PRO A 36 -12.912 -4.180 4.944 1.00 0.00 C ATOM 591 CD PRO A 36 -13.724 -4.340 3.692 1.00 0.00 C ATOM 0 HA PRO A 36 -13.694 -7.086 5.322 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.365 -4.388 6.504 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.912 -5.338 6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.846 -3.132 5.236 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.892 -4.534 4.796 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -14.498 -3.577 3.613 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.106 -4.261 2.798 1.00 0.00 H new ATOM 599 N THR A 37 -15.760 -7.571 6.493 1.00 0.00 N ATOM 600 CA THR A 37 -17.034 -7.969 7.081 1.00 0.00 C ATOM 601 C THR A 37 -16.907 -8.169 8.590 1.00 0.00 C ATOM 602 O THR A 37 -17.736 -8.839 9.206 1.00 0.00 O ATOM 603 CB THR A 37 -17.540 -9.257 6.426 1.00 0.00 C ATOM 604 OG1 THR A 37 -16.802 -9.549 5.252 1.00 0.00 O ATOM 605 CG2 THR A 37 -19.003 -9.196 6.046 1.00 0.00 C ATOM 0 H THR A 37 -14.993 -8.219 6.670 1.00 0.00 H new ATOM 0 HA THR A 37 -17.751 -7.168 6.901 1.00 0.00 H new ATOM 0 HB THR A 37 -17.407 -10.035 7.177 1.00 0.00 H new ATOM 0 HG1 THR A 37 -17.140 -10.376 4.850 1.00 0.00 H new ATOM 0 HG21 THR A 37 -19.299 -10.139 5.587 1.00 0.00 H new ATOM 0 HG22 THR A 37 -19.604 -9.022 6.939 1.00 0.00 H new ATOM 0 HG23 THR A 37 -19.161 -8.382 5.338 1.00 0.00 H new ATOM 613 N LEU A 38 -15.868 -7.586 9.180 1.00 0.00 N ATOM 614 CA LEU A 38 -15.640 -7.704 10.616 1.00 0.00 C ATOM 615 C LEU A 38 -15.722 -6.339 11.293 1.00 0.00 C ATOM 616 O LEU A 38 -14.978 -6.057 12.234 1.00 0.00 O ATOM 617 CB LEU A 38 -14.277 -8.346 10.884 1.00 0.00 C ATOM 618 CG LEU A 38 -14.302 -9.538 11.843 1.00 0.00 C ATOM 619 CD1 LEU A 38 -14.837 -9.119 13.203 1.00 0.00 C ATOM 620 CD2 LEU A 38 -15.139 -10.669 11.263 1.00 0.00 C ATOM 0 H LEU A 38 -15.171 -7.028 8.686 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.419 -8.341 11.035 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -13.852 -8.672 9.934 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.608 -7.587 11.289 1.00 0.00 H new ATOM 0 HG LEU A 38 -13.281 -9.897 11.974 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -14.847 -9.980 13.871 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -14.197 -8.342 13.622 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -15.851 -8.734 13.092 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.146 -11.509 11.957 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.160 -10.321 11.103 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -14.711 -10.988 10.312 1.00 0.00 H new ATOM 632 N GLU A 39 -16.628 -5.496 10.810 1.00 0.00 N ATOM 633 CA GLU A 39 -16.806 -4.161 11.369 1.00 0.00 C ATOM 634 C GLU A 39 -18.274 -3.897 11.691 1.00 0.00 C ATOM 635 O GLU A 39 -19.088 -3.860 10.745 1.00 0.00 O ATOM 636 CB GLU A 39 -16.286 -3.103 10.394 1.00 0.00 C ATOM 637 CG GLU A 39 -14.847 -2.689 10.654 1.00 0.00 C ATOM 638 CD GLU A 39 -14.212 -2.006 9.460 1.00 0.00 C ATOM 639 OE1 GLU A 39 -13.855 -2.711 8.492 1.00 0.00 O ATOM 640 OE2 GLU A 39 -14.069 -0.765 9.492 1.00 0.00 O ATOM 641 OXT GLU A 39 -18.595 -3.731 12.886 1.00 0.00 O ATOM 0 H GLU A 39 -17.251 -5.714 10.032 1.00 0.00 H new ATOM 0 HA GLU A 39 -16.234 -4.103 12.295 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -16.366 -3.488 9.377 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -16.925 -2.222 10.453 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.816 -2.017 11.511 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -14.262 -3.570 10.918 1.00 0.00 H new TER 648 GLU A 39