USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 320 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 30 CYS SG : rot 5:sc= 0.617 USER MOD Set 1.2: A 52 CYS SG : rot -90:sc= 0.191 USER MOD Set 2.1: A 44 GLN : amide:sc= 0 X(o=-0.013,f=-0.033) USER MOD Set 2.2: A 48 MET CE :methyl 129:sc= -0.0134 (180deg=-0.345) USER MOD Set 3.1: A 13 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.23 K(o=-0.23,f=-5.4!) USER MOD Single : A 1 ASN N :NH3+ 164:sc= 1.97 (180deg=1.5) USER MOD Single : A 7 THR OG1 : rot -18:sc= 0.343 USER MOD Single : A 10 THR OG1 : rot -28:sc= 0.0341 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00113 X(o=-0.0011,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0031 USER MOD Single : A 21 THR OG1 : rot 77:sc= 1.18 USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.0965 USER MOD Single : A 25 THR OG1 : rot -94:sc= 1.22 USER MOD Single : A 28 GLN : amide:sc= -0.505 X(o=-0.5,f=-0.24) USER MOD Single : A 29 THR OG1 : rot 46:sc= 0.36 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00576 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0.858 K(o=0.86,f=-0.2) USER MOD Single : A 49 SER OG : rot 97:sc= 1.15 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.741 7.017 -4.980 1.00 0.00 N ATOM 2 CA ASN A 1 -7.486 6.725 -5.695 1.00 0.00 C ATOM 3 C ASN A 1 -6.336 6.789 -4.692 1.00 0.00 C ATOM 4 O ASN A 1 -6.493 7.440 -3.661 1.00 0.00 O ATOM 5 CB ASN A 1 -7.288 7.697 -6.868 1.00 0.00 C ATOM 6 CG ASN A 1 -7.230 9.131 -6.361 1.00 0.00 C ATOM 7 OD1 ASN A 1 -6.305 9.498 -5.651 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.247 9.930 -6.642 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.487 7.246 -5.667 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.025 6.185 -4.424 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.597 7.827 -4.343 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.521 5.725 -6.128 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.368 7.454 -7.399 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.105 7.589 -7.581 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.271 10.877 -6.263 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -9.006 9.599 -7.237 1.00 0.00 H new ATOM 15 N PRO A 2 -5.192 6.127 -4.933 1.00 0.00 N ATOM 16 CA PRO A 2 -4.101 6.029 -3.960 1.00 0.00 C ATOM 17 C PRO A 2 -3.500 7.352 -3.466 1.00 0.00 C ATOM 18 O PRO A 2 -2.733 7.327 -2.509 1.00 0.00 O ATOM 19 CB PRO A 2 -3.051 5.104 -4.589 1.00 0.00 C ATOM 20 CG PRO A 2 -3.452 4.966 -6.053 1.00 0.00 C ATOM 21 CD PRO A 2 -4.953 5.213 -6.038 1.00 0.00 C ATOM 0 HA PRO A 2 -4.509 5.627 -3.033 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.050 5.525 -4.495 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.036 4.133 -4.093 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.933 5.690 -6.681 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.212 3.977 -6.443 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.288 5.644 -6.982 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.501 4.281 -5.901 1.00 0.00 H new ATOM 29 N GLU A 3 -3.836 8.499 -4.052 1.00 0.00 N ATOM 30 CA GLU A 3 -3.261 9.783 -3.671 1.00 0.00 C ATOM 31 C GLU A 3 -4.182 10.468 -2.646 1.00 0.00 C ATOM 32 O GLU A 3 -3.732 11.326 -1.887 1.00 0.00 O ATOM 33 CB GLU A 3 -3.034 10.585 -4.967 1.00 0.00 C ATOM 34 CG GLU A 3 -2.395 11.972 -4.810 1.00 0.00 C ATOM 35 CD GLU A 3 -3.402 13.118 -4.641 1.00 0.00 C ATOM 36 OE1 GLU A 3 -4.447 13.153 -5.322 1.00 0.00 O ATOM 37 OE2 GLU A 3 -3.149 14.044 -3.843 1.00 0.00 O ATOM 0 H GLU A 3 -4.518 8.562 -4.808 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.296 9.686 -3.173 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.404 9.992 -5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.995 10.707 -5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.731 11.957 -3.945 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.776 12.174 -5.684 1.00 0.00 H new ATOM 44 N ASP A 4 -5.445 10.039 -2.554 1.00 0.00 N ATOM 45 CA ASP A 4 -6.425 10.395 -1.519 1.00 0.00 C ATOM 46 C ASP A 4 -6.151 9.690 -0.180 1.00 0.00 C ATOM 47 O ASP A 4 -6.644 10.116 0.867 1.00 0.00 O ATOM 48 CB ASP A 4 -7.809 9.957 -2.015 1.00 0.00 C ATOM 49 CG ASP A 4 -8.949 10.472 -1.118 1.00 0.00 C ATOM 50 OD1 ASP A 4 -9.360 9.836 -0.125 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.546 11.520 -1.463 1.00 0.00 O ATOM 0 H ASP A 4 -5.836 9.395 -3.241 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.363 11.470 -1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.959 10.321 -3.031 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.848 8.869 -2.057 1.00 0.00 H new ATOM 56 N TRP A 5 -5.367 8.604 -0.211 1.00 0.00 N ATOM 57 CA TRP A 5 -5.271 7.637 0.882 1.00 0.00 C ATOM 58 C TRP A 5 -3.869 7.557 1.497 1.00 0.00 C ATOM 59 O TRP A 5 -3.604 6.671 2.305 1.00 0.00 O ATOM 60 CB TRP A 5 -5.728 6.273 0.369 1.00 0.00 C ATOM 61 CG TRP A 5 -7.074 6.236 -0.276 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.166 6.935 0.099 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.477 5.474 -1.442 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.202 6.652 -0.764 1.00 0.00 N ATOM 65 CE2 TRP A 5 -8.839 5.740 -1.725 1.00 0.00 C ATOM 66 CE3 TRP A 5 -6.811 4.574 -2.285 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -9.515 5.126 -2.789 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -7.464 3.944 -3.363 1.00 0.00 C ATOM 69 CH2 TRP A 5 -8.824 4.209 -3.605 1.00 0.00 C ATOM 0 H TRP A 5 -4.775 8.373 -1.009 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.922 7.973 1.689 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.992 5.912 -0.349 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.728 5.573 1.205 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.219 7.609 0.941 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.130 7.071 -0.697 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -5.769 4.357 -2.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -10.553 5.353 -2.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.923 3.261 -4.001 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.337 3.711 -4.414 1.00 0.00 H new ATOM 80 N PHE A 6 -2.940 8.391 1.031 1.00 0.00 N ATOM 81 CA PHE A 6 -1.507 8.300 1.284 1.00 0.00 C ATOM 82 C PHE A 6 -1.203 8.632 2.752 1.00 0.00 C ATOM 83 O PHE A 6 -1.425 9.775 3.157 1.00 0.00 O ATOM 84 CB PHE A 6 -0.820 9.287 0.325 1.00 0.00 C ATOM 85 CG PHE A 6 0.694 9.360 0.422 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.472 8.253 0.040 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.337 10.533 0.864 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.873 8.309 0.092 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.741 10.597 0.918 1.00 0.00 C ATOM 90 CZ PHE A 6 3.504 9.483 0.526 1.00 0.00 C ATOM 0 H PHE A 6 -3.180 9.186 0.439 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.136 7.290 1.109 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.087 9.016 -0.697 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.225 10.282 0.507 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.986 7.349 -0.297 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.749 11.388 1.163 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.462 7.452 -0.201 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.231 11.497 1.259 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.582 9.532 0.559 1.00 0.00 H new ATOM 100 N THR A 7 -0.675 7.685 3.540 1.00 0.00 N ATOM 101 CA THR A 7 -0.312 7.933 4.939 1.00 0.00 C ATOM 102 C THR A 7 1.187 7.665 5.160 1.00 0.00 C ATOM 103 O THR A 7 1.574 6.565 5.563 1.00 0.00 O ATOM 104 CB THR A 7 -1.272 7.220 5.922 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.273 5.808 5.843 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.725 7.650 5.710 1.00 0.00 C ATOM 0 H THR A 7 -0.489 6.732 3.227 1.00 0.00 H new ATOM 0 HA THR A 7 -0.452 8.989 5.169 1.00 0.00 H new ATOM 0 HB THR A 7 -0.885 7.521 6.895 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.886 5.528 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.366 7.127 6.419 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.813 8.725 5.866 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.032 7.405 4.693 1.00 0.00 H new ATOM 114 N PRO A 8 2.065 8.651 4.901 1.00 0.00 N ATOM 115 CA PRO A 8 3.510 8.503 5.055 1.00 0.00 C ATOM 116 C PRO A 8 3.924 8.328 6.521 1.00 0.00 C ATOM 117 O PRO A 8 5.014 7.822 6.783 1.00 0.00 O ATOM 118 CB PRO A 8 4.120 9.757 4.429 1.00 0.00 C ATOM 119 CG PRO A 8 3.025 10.804 4.614 1.00 0.00 C ATOM 120 CD PRO A 8 1.745 9.998 4.462 1.00 0.00 C ATOM 0 HA PRO A 8 3.868 7.600 4.562 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.044 10.048 4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.360 9.606 3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.086 11.282 5.592 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.094 11.595 3.867 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.942 10.424 5.064 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.403 10.000 3.427 1.00 0.00 H new ATOM 128 N ASP A 9 3.029 8.650 7.465 1.00 0.00 N ATOM 129 CA ASP A 9 3.184 8.374 8.893 1.00 0.00 C ATOM 130 C ASP A 9 3.622 6.934 9.108 1.00 0.00 C ATOM 131 O ASP A 9 4.565 6.672 9.855 1.00 0.00 O ATOM 132 CB ASP A 9 1.857 8.606 9.636 1.00 0.00 C ATOM 133 CG ASP A 9 1.970 9.699 10.693 1.00 0.00 C ATOM 134 OD1 ASP A 9 2.398 10.821 10.346 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.589 9.456 11.860 1.00 0.00 O ATOM 0 H ASP A 9 2.153 9.124 7.246 1.00 0.00 H new ATOM 0 HA ASP A 9 3.943 9.051 9.285 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.083 8.877 8.918 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.541 7.677 10.110 1.00 0.00 H new ATOM 140 N THR A 10 2.998 6.005 8.379 1.00 0.00 N ATOM 141 CA THR A 10 3.291 4.589 8.479 1.00 0.00 C ATOM 142 C THR A 10 3.915 4.033 7.188 1.00 0.00 C ATOM 143 O THR A 10 4.461 2.932 7.225 1.00 0.00 O ATOM 144 CB THR A 10 2.026 3.860 8.964 1.00 0.00 C ATOM 145 OG1 THR A 10 2.298 2.525 9.346 1.00 0.00 O ATOM 146 CG2 THR A 10 0.911 3.873 7.914 1.00 0.00 C ATOM 0 H THR A 10 2.270 6.226 7.699 1.00 0.00 H new ATOM 0 HA THR A 10 4.067 4.411 9.223 1.00 0.00 H new ATOM 0 HB THR A 10 1.683 4.412 9.839 1.00 0.00 H new ATOM 0 HG1 THR A 10 3.066 2.189 8.838 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.039 3.347 8.302 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.640 4.903 7.684 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.259 3.378 7.007 1.00 0.00 H new ATOM 154 N CYS A 11 3.913 4.764 6.067 1.00 0.00 N ATOM 155 CA CYS A 11 4.476 4.271 4.814 1.00 0.00 C ATOM 156 C CYS A 11 5.918 4.756 4.636 1.00 0.00 C ATOM 157 O CYS A 11 6.217 5.927 4.866 1.00 0.00 O ATOM 158 CB CYS A 11 3.603 4.706 3.640 1.00 0.00 C ATOM 159 SG CYS A 11 3.780 3.631 2.203 1.00 0.00 S ATOM 0 H CYS A 11 3.524 5.705 6.007 1.00 0.00 H new ATOM 0 HA CYS A 11 4.495 3.182 4.845 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.559 4.717 3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.862 5.727 3.359 1.00 0.00 H new ATOM 164 N ALA A 12 6.817 3.887 4.164 1.00 0.00 N ATOM 165 CA ALA A 12 8.258 4.127 4.111 1.00 0.00 C ATOM 166 C ALA A 12 8.681 4.837 2.817 1.00 0.00 C ATOM 167 O ALA A 12 9.831 4.696 2.394 1.00 0.00 O ATOM 168 CB ALA A 12 8.996 2.788 4.274 1.00 0.00 C ATOM 0 H ALA A 12 6.553 2.972 3.799 1.00 0.00 H new ATOM 0 HA ALA A 12 8.527 4.796 4.929 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.072 2.959 4.236 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.733 2.342 5.233 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.707 2.113 3.469 1.00 0.00 H new ATOM 174 N TYR A 13 7.761 5.532 2.141 1.00 0.00 N ATOM 175 CA TYR A 13 7.979 6.089 0.811 1.00 0.00 C ATOM 176 C TYR A 13 7.358 7.472 0.683 1.00 0.00 C ATOM 177 O TYR A 13 6.406 7.782 1.403 1.00 0.00 O ATOM 178 CB TYR A 13 7.380 5.142 -0.229 1.00 0.00 C ATOM 179 CG TYR A 13 8.119 3.826 -0.303 1.00 0.00 C ATOM 180 CD1 TYR A 13 9.262 3.723 -1.109 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.657 2.698 0.392 1.00 0.00 C ATOM 182 CE1 TYR A 13 9.948 2.502 -1.224 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.317 1.464 0.253 1.00 0.00 C ATOM 184 CZ TYR A 13 9.478 1.359 -0.545 1.00 0.00 C ATOM 185 OH TYR A 13 10.098 0.159 -0.710 1.00 0.00 O ATOM 0 H TYR A 13 6.831 5.724 2.512 1.00 0.00 H new ATOM 0 HA TYR A 13 9.051 6.193 0.644 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.334 4.955 0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.399 5.622 -1.207 1.00 0.00 H new ATOM 0 HD1 TYR A 13 9.618 4.590 -1.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.793 2.778 1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.837 2.439 -1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.934 0.591 0.760 1.00 0.00 H new ATOM 0 HH TYR A 13 9.645 -0.520 -0.168 1.00 0.00 H new ATOM 195 N GLY A 14 7.864 8.273 -0.257 1.00 0.00 N ATOM 196 CA GLY A 14 7.443 9.649 -0.496 1.00 0.00 C ATOM 197 C GLY A 14 6.508 9.804 -1.699 1.00 0.00 C ATOM 198 O GLY A 14 6.198 10.928 -2.089 1.00 0.00 O ATOM 0 H GLY A 14 8.602 7.969 -0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.941 10.026 0.395 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.326 10.269 -0.651 1.00 0.00 H new ATOM 202 N ASP A 15 6.033 8.714 -2.307 1.00 0.00 N ATOM 203 CA ASP A 15 5.148 8.774 -3.467 1.00 0.00 C ATOM 204 C ASP A 15 4.030 7.762 -3.271 1.00 0.00 C ATOM 205 O ASP A 15 4.310 6.598 -2.973 1.00 0.00 O ATOM 206 CB ASP A 15 5.912 8.466 -4.767 1.00 0.00 C ATOM 207 CG ASP A 15 6.043 9.655 -5.713 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.978 10.477 -5.581 1.00 0.00 O ATOM 209 OD2 ASP A 15 5.223 9.756 -6.656 1.00 0.00 O ATOM 0 H ASP A 15 6.253 7.765 -2.006 1.00 0.00 H new ATOM 0 HA ASP A 15 4.740 9.781 -3.554 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.909 8.107 -4.513 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.405 7.655 -5.289 1.00 0.00 H new ATOM 214 N SER A 16 2.785 8.187 -3.482 1.00 0.00 N ATOM 215 CA SER A 16 1.595 7.358 -3.356 1.00 0.00 C ATOM 216 C SER A 16 1.599 6.232 -4.401 1.00 0.00 C ATOM 217 O SER A 16 1.238 5.097 -4.091 1.00 0.00 O ATOM 218 CB SER A 16 0.356 8.249 -3.438 1.00 0.00 C ATOM 219 OG SER A 16 0.294 8.963 -4.657 1.00 0.00 O ATOM 0 H SER A 16 2.574 9.147 -3.753 1.00 0.00 H new ATOM 0 HA SER A 16 1.584 6.862 -2.386 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.539 7.636 -3.332 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.361 8.953 -2.606 1.00 0.00 H new ATOM 0 HG SER A 16 -0.513 9.519 -4.670 1.00 0.00 H new ATOM 225 N ASN A 17 2.077 6.522 -5.621 1.00 0.00 N ATOM 226 CA ASN A 17 2.308 5.564 -6.698 1.00 0.00 C ATOM 227 C ASN A 17 3.295 4.546 -6.196 1.00 0.00 C ATOM 228 O ASN A 17 2.988 3.356 -6.184 1.00 0.00 O ATOM 229 CB ASN A 17 2.867 6.254 -7.962 1.00 0.00 C ATOM 230 CG ASN A 17 1.799 6.838 -8.877 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.779 6.545 -10.071 1.00 0.00 O ATOM 232 ND2 ASN A 17 0.938 7.713 -8.388 1.00 0.00 N ATOM 0 H ASN A 17 2.322 7.475 -5.889 1.00 0.00 H new ATOM 0 HA ASN A 17 1.364 5.096 -6.976 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.545 7.052 -7.658 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.458 5.532 -8.526 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.251 8.150 -9.002 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.960 7.951 -7.396 1.00 0.00 H new ATOM 239 N THR A 18 4.482 4.997 -5.804 1.00 0.00 N ATOM 240 CA THR A 18 5.554 4.107 -5.426 1.00 0.00 C ATOM 241 C THR A 18 5.083 3.186 -4.295 1.00 0.00 C ATOM 242 O THR A 18 5.087 1.966 -4.494 1.00 0.00 O ATOM 243 CB THR A 18 6.803 4.946 -5.109 1.00 0.00 C ATOM 244 OG1 THR A 18 7.013 5.853 -6.181 1.00 0.00 O ATOM 245 CG2 THR A 18 8.096 4.141 -4.988 1.00 0.00 C ATOM 0 H THR A 18 4.719 5.987 -5.742 1.00 0.00 H new ATOM 0 HA THR A 18 5.837 3.438 -6.239 1.00 0.00 H new ATOM 0 HB THR A 18 6.605 5.419 -4.147 1.00 0.00 H new ATOM 0 HG1 THR A 18 7.805 6.399 -5.997 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.924 4.814 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.995 3.409 -4.186 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.293 3.625 -5.928 1.00 0.00 H new ATOM 253 N ALA A 19 4.581 3.759 -3.193 1.00 0.00 N ATOM 254 CA ALA A 19 4.047 3.052 -2.034 1.00 0.00 C ATOM 255 C ALA A 19 3.058 1.972 -2.452 1.00 0.00 C ATOM 256 O ALA A 19 3.269 0.789 -2.187 1.00 0.00 O ATOM 257 CB ALA A 19 3.379 4.058 -1.097 1.00 0.00 C ATOM 0 H ALA A 19 4.537 4.772 -3.086 1.00 0.00 H new ATOM 0 HA ALA A 19 4.868 2.558 -1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.978 3.536 -0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.113 4.794 -0.770 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.569 4.563 -1.623 1.00 0.00 H new ATOM 263 N TRP A 20 1.996 2.375 -3.153 1.00 0.00 N ATOM 264 CA TRP A 20 0.968 1.485 -3.660 1.00 0.00 C ATOM 265 C TRP A 20 1.610 0.337 -4.432 1.00 0.00 C ATOM 266 O TRP A 20 1.321 -0.818 -4.149 1.00 0.00 O ATOM 267 CB TRP A 20 0.009 2.297 -4.525 1.00 0.00 C ATOM 268 CG TRP A 20 -1.083 1.529 -5.180 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.975 0.896 -6.362 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.456 1.339 -4.746 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.194 0.370 -6.724 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.155 0.653 -5.780 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.189 1.711 -3.602 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.531 0.414 -5.710 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.578 1.500 -3.537 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.250 0.868 -4.598 1.00 0.00 C ATOM 0 H TRP A 20 1.830 3.354 -3.385 1.00 0.00 H new ATOM 0 HA TRP A 20 0.402 1.041 -2.841 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.440 3.073 -3.905 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.587 2.802 -5.299 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.067 0.813 -6.941 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.363 -0.160 -7.579 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.678 2.164 -2.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.034 -0.115 -6.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.131 1.825 -2.668 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.321 0.733 -4.555 1.00 0.00 H new ATOM 287 N THR A 21 2.517 0.638 -5.362 1.00 0.00 N ATOM 288 CA THR A 21 3.143 -0.380 -6.187 1.00 0.00 C ATOM 289 C THR A 21 3.958 -1.362 -5.336 1.00 0.00 C ATOM 290 O THR A 21 3.880 -2.567 -5.560 1.00 0.00 O ATOM 291 CB THR A 21 4.010 0.236 -7.300 1.00 0.00 C ATOM 292 OG1 THR A 21 3.540 1.462 -7.823 1.00 0.00 O ATOM 293 CG2 THR A 21 3.982 -0.686 -8.504 1.00 0.00 C ATOM 0 H THR A 21 2.832 1.588 -5.559 1.00 0.00 H new ATOM 0 HA THR A 21 2.341 -0.937 -6.671 1.00 0.00 H new ATOM 0 HB THR A 21 4.983 0.386 -6.831 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.743 2.185 -7.194 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.593 -0.262 -9.301 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.378 -1.662 -8.224 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.955 -0.797 -8.853 1.00 0.00 H new ATOM 301 N THR A 22 4.718 -0.894 -4.343 1.00 0.00 N ATOM 302 CA THR A 22 5.419 -1.772 -3.411 1.00 0.00 C ATOM 303 C THR A 22 4.409 -2.670 -2.688 1.00 0.00 C ATOM 304 O THR A 22 4.643 -3.872 -2.562 1.00 0.00 O ATOM 305 CB THR A 22 6.285 -0.924 -2.473 1.00 0.00 C ATOM 306 OG1 THR A 22 7.370 -0.425 -3.240 1.00 0.00 O ATOM 307 CG2 THR A 22 6.887 -1.673 -1.289 1.00 0.00 C ATOM 0 H THR A 22 4.863 0.100 -4.165 1.00 0.00 H new ATOM 0 HA THR A 22 6.097 -2.444 -3.937 1.00 0.00 H new ATOM 0 HB THR A 22 5.629 -0.159 -2.058 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.947 0.126 -2.671 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.481 -0.985 -0.687 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.087 -2.091 -0.678 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.524 -2.479 -1.654 1.00 0.00 H new ATOM 315 N CYS A 23 3.266 -2.122 -2.271 1.00 0.00 N ATOM 316 CA CYS A 23 2.219 -2.886 -1.623 1.00 0.00 C ATOM 317 C CYS A 23 1.507 -3.869 -2.552 1.00 0.00 C ATOM 318 O CYS A 23 0.944 -4.840 -2.041 1.00 0.00 O ATOM 319 CB CYS A 23 1.182 -1.950 -1.000 1.00 0.00 C ATOM 320 SG CYS A 23 1.736 -0.723 0.216 1.00 0.00 S ATOM 0 H CYS A 23 3.048 -1.131 -2.378 1.00 0.00 H new ATOM 0 HA CYS A 23 2.719 -3.475 -0.854 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.691 -1.413 -1.812 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.422 -2.569 -0.523 1.00 0.00 H new ATOM 325 N THR A 24 1.513 -3.661 -3.872 1.00 0.00 N ATOM 326 CA THR A 24 0.808 -4.533 -4.798 1.00 0.00 C ATOM 327 C THR A 24 1.718 -5.550 -5.492 1.00 0.00 C ATOM 328 O THR A 24 1.190 -6.435 -6.163 1.00 0.00 O ATOM 329 CB THR A 24 -0.029 -3.721 -5.807 1.00 0.00 C ATOM 330 OG1 THR A 24 0.767 -2.838 -6.559 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.165 -2.921 -5.155 1.00 0.00 C ATOM 0 H THR A 24 2.005 -2.888 -4.320 1.00 0.00 H new ATOM 0 HA THR A 24 0.120 -5.125 -4.194 1.00 0.00 H new ATOM 0 HB THR A 24 -0.473 -4.470 -6.463 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.202 -2.343 -7.188 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.712 -2.374 -5.923 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.843 -3.603 -4.643 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.748 -2.217 -4.436 1.00 0.00 H new ATOM 339 N THR A 25 3.042 -5.492 -5.317 1.00 0.00 N ATOM 340 CA THR A 25 3.993 -6.349 -6.026 1.00 0.00 C ATOM 341 C THR A 25 4.795 -7.204 -5.029 1.00 0.00 C ATOM 342 O THR A 25 4.986 -6.779 -3.885 1.00 0.00 O ATOM 343 CB THR A 25 4.902 -5.473 -6.905 1.00 0.00 C ATOM 344 OG1 THR A 25 5.578 -4.501 -6.138 1.00 0.00 O ATOM 345 CG2 THR A 25 4.152 -4.737 -8.021 1.00 0.00 C ATOM 0 H THR A 25 3.487 -4.840 -4.671 1.00 0.00 H new ATOM 0 HA THR A 25 3.458 -7.043 -6.675 1.00 0.00 H new ATOM 0 HB THR A 25 5.604 -6.174 -7.357 1.00 0.00 H new ATOM 0 HG1 THR A 25 5.066 -3.666 -6.143 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.856 -4.139 -8.600 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.669 -5.463 -8.675 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.397 -4.085 -7.583 1.00 0.00 H new ATOM 353 N PRO A 26 5.302 -8.390 -5.423 1.00 0.00 N ATOM 354 CA PRO A 26 5.985 -9.293 -4.508 1.00 0.00 C ATOM 355 C PRO A 26 7.306 -8.676 -4.046 1.00 0.00 C ATOM 356 O PRO A 26 8.242 -8.491 -4.831 1.00 0.00 O ATOM 357 CB PRO A 26 6.161 -10.613 -5.261 1.00 0.00 C ATOM 358 CG PRO A 26 6.129 -10.218 -6.732 1.00 0.00 C ATOM 359 CD PRO A 26 5.266 -8.955 -6.765 1.00 0.00 C ATOM 0 HA PRO A 26 5.417 -9.472 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.102 -11.097 -5.000 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.364 -11.317 -5.021 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.131 -10.025 -7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.700 -11.009 -7.347 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.650 -8.243 -7.495 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.243 -9.192 -7.058 1.00 0.00 H new ATOM 367 N GLY A 27 7.361 -8.341 -2.763 1.00 0.00 N ATOM 368 CA GLY A 27 8.471 -7.693 -2.102 1.00 0.00 C ATOM 369 C GLY A 27 8.285 -7.833 -0.597 1.00 0.00 C ATOM 370 O GLY A 27 7.418 -8.587 -0.150 1.00 0.00 O ATOM 0 H GLY A 27 6.586 -8.527 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.413 -8.146 -2.411 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.517 -6.641 -2.382 1.00 0.00 H new ATOM 374 N GLN A 28 9.083 -7.104 0.186 1.00 0.00 N ATOM 375 CA GLN A 28 9.096 -7.177 1.647 1.00 0.00 C ATOM 376 C GLN A 28 7.706 -7.044 2.296 1.00 0.00 C ATOM 377 O GLN A 28 7.414 -7.654 3.334 1.00 0.00 O ATOM 378 CB GLN A 28 10.058 -6.117 2.216 1.00 0.00 C ATOM 379 CG GLN A 28 9.751 -4.634 1.911 1.00 0.00 C ATOM 380 CD GLN A 28 10.374 -4.114 0.619 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.531 -3.707 0.609 1.00 0.00 O ATOM 382 NE2 GLN A 28 9.657 -4.103 -0.493 1.00 0.00 N ATOM 0 H GLN A 28 9.753 -6.432 -0.187 1.00 0.00 H new ATOM 0 HA GLN A 28 9.445 -8.178 1.899 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.088 -6.238 3.299 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.058 -6.336 1.843 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.670 -4.503 1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.105 -4.024 2.742 1.00 0.00 H new ATOM 0 HE21 GLN A 28 8.695 -4.442 -0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 28 10.066 -3.756 -1.360 1.00 0.00 H new ATOM 391 N THR A 29 6.860 -6.214 1.696 1.00 0.00 N ATOM 392 CA THR A 29 5.582 -5.761 2.198 1.00 0.00 C ATOM 393 C THR A 29 4.750 -5.584 0.922 1.00 0.00 C ATOM 394 O THR A 29 4.630 -4.472 0.410 1.00 0.00 O ATOM 395 CB THR A 29 5.791 -4.481 3.049 1.00 0.00 C ATOM 396 OG1 THR A 29 6.433 -3.444 2.327 1.00 0.00 O ATOM 397 CG2 THR A 29 6.616 -4.724 4.311 1.00 0.00 C ATOM 0 H THR A 29 7.071 -5.816 0.781 1.00 0.00 H new ATOM 0 HA THR A 29 5.068 -6.439 2.879 1.00 0.00 H new ATOM 0 HB THR A 29 4.779 -4.183 3.322 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.015 -3.352 1.445 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.725 -3.789 4.860 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.112 -5.458 4.940 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.601 -5.099 4.035 1.00 0.00 H new ATOM 405 N CYS A 30 4.276 -6.690 0.342 1.00 0.00 N ATOM 406 CA CYS A 30 3.109 -6.715 -0.532 1.00 0.00 C ATOM 407 C CYS A 30 1.895 -6.657 0.397 1.00 0.00 C ATOM 408 O CYS A 30 2.035 -6.198 1.523 1.00 0.00 O ATOM 409 CB CYS A 30 3.160 -7.942 -1.467 1.00 0.00 C ATOM 410 SG CYS A 30 1.992 -7.893 -2.862 1.00 0.00 S ATOM 0 H CYS A 30 4.703 -7.607 0.471 1.00 0.00 H new ATOM 0 HA CYS A 30 3.064 -5.870 -1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.171 -8.037 -1.862 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.962 -8.838 -0.878 1.00 0.00 H new ATOM 0 HG CYS A 30 1.371 -6.751 -2.868 1.00 0.00 H new ATOM 415 N TYR A 31 0.739 -7.146 -0.040 1.00 0.00 N ATOM 416 CA TYR A 31 -0.647 -6.935 0.394 1.00 0.00 C ATOM 417 C TYR A 31 -0.869 -6.454 1.831 1.00 0.00 C ATOM 418 O TYR A 31 -1.659 -5.536 2.025 1.00 0.00 O ATOM 419 CB TYR A 31 -1.295 -8.317 0.182 1.00 0.00 C ATOM 420 CG TYR A 31 -2.744 -8.522 0.574 1.00 0.00 C ATOM 421 CD1 TYR A 31 -3.063 -8.761 1.921 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.752 -8.633 -0.402 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.368 -9.111 2.297 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.067 -8.963 -0.029 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.384 -9.211 1.324 1.00 0.00 C ATOM 426 OH TYR A 31 -6.653 -9.547 1.688 1.00 0.00 O ATOM 0 H TYR A 31 0.752 -7.798 -0.825 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.076 -6.112 -0.178 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.203 -8.564 -0.876 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.700 -9.046 0.732 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.295 -8.674 2.675 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.514 -8.464 -1.442 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.596 -9.305 3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.839 -9.027 -0.782 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.226 -9.569 0.893 1.00 0.00 H new ATOM 436 N THR A 32 -0.160 -6.968 2.829 1.00 0.00 N ATOM 437 CA THR A 32 -0.131 -6.388 4.180 1.00 0.00 C ATOM 438 C THR A 32 0.093 -4.863 4.150 1.00 0.00 C ATOM 439 O THR A 32 -0.581 -4.097 4.832 1.00 0.00 O ATOM 440 CB THR A 32 0.998 -7.039 4.993 1.00 0.00 C ATOM 441 OG1 THR A 32 0.976 -8.450 4.915 1.00 0.00 O ATOM 442 CG2 THR A 32 0.869 -6.646 6.455 1.00 0.00 C ATOM 0 H THR A 32 0.417 -7.804 2.730 1.00 0.00 H new ATOM 0 HA THR A 32 -1.100 -6.581 4.640 1.00 0.00 H new ATOM 0 HB THR A 32 1.937 -6.684 4.568 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.713 -8.818 5.446 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.672 -7.110 7.029 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.936 -5.562 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.093 -6.984 6.839 1.00 0.00 H new ATOM 450 N CYS A 33 1.025 -4.425 3.314 1.00 0.00 N ATOM 451 CA CYS A 33 1.477 -3.067 3.092 1.00 0.00 C ATOM 452 C CYS A 33 0.336 -2.123 2.790 1.00 0.00 C ATOM 453 O CYS A 33 0.388 -0.988 3.235 1.00 0.00 O ATOM 454 CB CYS A 33 2.471 -3.137 1.945 1.00 0.00 C ATOM 455 SG CYS A 33 3.212 -1.630 1.280 1.00 0.00 S ATOM 0 H CYS A 33 1.530 -5.081 2.718 1.00 0.00 H new ATOM 0 HA CYS A 33 1.941 -2.664 3.992 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.288 -3.782 2.267 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.973 -3.642 1.118 1.00 0.00 H new ATOM 460 N CYS A 34 -0.704 -2.586 2.100 1.00 0.00 N ATOM 461 CA CYS A 34 -1.933 -1.839 1.891 1.00 0.00 C ATOM 462 C CYS A 34 -2.412 -1.201 3.202 1.00 0.00 C ATOM 463 O CYS A 34 -2.762 -0.024 3.234 1.00 0.00 O ATOM 464 CB CYS A 34 -2.948 -2.809 1.332 1.00 0.00 C ATOM 465 SG CYS A 34 -2.439 -3.569 -0.242 1.00 0.00 S ATOM 0 H CYS A 34 -0.712 -3.508 1.664 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.779 -1.016 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.128 -3.596 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.894 -2.288 1.185 1.00 0.00 H new ATOM 470 N SER A 35 -2.364 -1.973 4.287 1.00 0.00 N ATOM 471 CA SER A 35 -2.665 -1.523 5.638 1.00 0.00 C ATOM 472 C SER A 35 -1.529 -0.660 6.199 1.00 0.00 C ATOM 473 O SER A 35 -1.802 0.427 6.706 1.00 0.00 O ATOM 474 CB SER A 35 -2.977 -2.753 6.507 1.00 0.00 C ATOM 475 OG SER A 35 -3.628 -2.410 7.716 1.00 0.00 O ATOM 0 H SER A 35 -2.106 -2.959 4.245 1.00 0.00 H new ATOM 0 HA SER A 35 -3.544 -0.879 5.635 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.605 -3.443 5.943 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.049 -3.279 6.734 1.00 0.00 H new ATOM 0 HG SER A 35 -3.807 -3.223 8.233 1.00 0.00 H new ATOM 481 N SER A 36 -0.265 -1.071 6.074 1.00 0.00 N ATOM 482 CA SER A 36 0.894 -0.367 6.630 1.00 0.00 C ATOM 483 C SER A 36 1.271 0.900 5.838 1.00 0.00 C ATOM 484 O SER A 36 2.406 1.359 5.946 1.00 0.00 O ATOM 485 CB SER A 36 2.098 -1.321 6.702 1.00 0.00 C ATOM 486 OG SER A 36 1.801 -2.548 7.355 1.00 0.00 O ATOM 0 H SER A 36 -0.013 -1.922 5.572 1.00 0.00 H new ATOM 0 HA SER A 36 0.614 -0.038 7.631 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.449 -1.530 5.691 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.915 -0.826 7.227 1.00 0.00 H new ATOM 0 HG SER A 36 2.601 -3.113 7.369 1.00 0.00 H new ATOM 492 N CYS A 37 0.383 1.450 5.003 1.00 0.00 N ATOM 493 CA CYS A 37 0.685 2.586 4.139 1.00 0.00 C ATOM 494 C CYS A 37 -0.510 3.495 3.864 1.00 0.00 C ATOM 495 O CYS A 37 -0.279 4.661 3.528 1.00 0.00 O ATOM 496 CB CYS A 37 1.233 2.073 2.803 1.00 0.00 C ATOM 497 SG CYS A 37 3.025 1.821 2.779 1.00 0.00 S ATOM 0 H CYS A 37 -0.575 1.112 4.910 1.00 0.00 H new ATOM 0 HA CYS A 37 1.420 3.188 4.673 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.742 1.130 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.967 2.782 2.019 1.00 0.00 H new ATOM 502 N PHE A 38 -1.756 3.025 3.965 1.00 0.00 N ATOM 503 CA PHE A 38 -2.918 3.789 3.515 1.00 0.00 C ATOM 504 C PHE A 38 -4.000 3.824 4.589 1.00 0.00 C ATOM 505 O PHE A 38 -4.016 2.980 5.490 1.00 0.00 O ATOM 506 CB PHE A 38 -3.444 3.214 2.187 1.00 0.00 C ATOM 507 CG PHE A 38 -2.459 3.283 1.028 1.00 0.00 C ATOM 508 CD1 PHE A 38 -2.417 4.426 0.209 1.00 0.00 C ATOM 509 CD2 PHE A 38 -1.562 2.228 0.776 1.00 0.00 C ATOM 510 CE1 PHE A 38 -1.485 4.534 -0.833 1.00 0.00 C ATOM 511 CE2 PHE A 38 -0.613 2.339 -0.257 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.569 3.497 -1.052 1.00 0.00 C ATOM 0 H PHE A 38 -1.985 2.112 4.358 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.615 4.821 3.338 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.726 2.173 2.344 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.350 3.751 1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.113 5.233 0.386 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -1.602 1.331 1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.473 5.411 -1.463 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.083 1.533 -0.439 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.172 3.588 -1.833 1.00 0.00 H new ATOM 522 N ASP A 39 -4.940 4.766 4.463 1.00 0.00 N ATOM 523 CA ASP A 39 -6.211 4.699 5.193 1.00 0.00 C ATOM 524 C ASP A 39 -6.934 3.431 4.805 1.00 0.00 C ATOM 525 O ASP A 39 -6.693 2.884 3.733 1.00 0.00 O ATOM 526 CB ASP A 39 -7.179 5.836 4.840 1.00 0.00 C ATOM 527 CG ASP A 39 -6.653 7.220 5.165 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.604 7.548 6.371 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.358 7.980 4.221 1.00 0.00 O ATOM 0 H ASP A 39 -4.845 5.585 3.862 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.950 4.756 6.250 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.408 5.787 3.775 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.116 5.680 5.375 1.00 0.00 H new ATOM 534 N VAL A 40 -7.937 3.068 5.596 1.00 0.00 N ATOM 535 CA VAL A 40 -8.879 1.999 5.329 1.00 0.00 C ATOM 536 C VAL A 40 -9.379 1.997 3.870 1.00 0.00 C ATOM 537 O VAL A 40 -9.447 0.949 3.224 1.00 0.00 O ATOM 538 CB VAL A 40 -10.005 2.112 6.378 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.691 3.494 6.411 1.00 0.00 C ATOM 540 CG2 VAL A 40 -11.052 1.024 6.166 1.00 0.00 C ATOM 0 H VAL A 40 -8.120 3.537 6.483 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.394 1.028 5.427 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.518 1.980 7.344 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.471 3.495 7.173 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.953 4.261 6.646 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.135 3.703 5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.836 1.123 6.917 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.486 1.126 5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.583 0.045 6.258 1.00 0.00 H new ATOM 550 N VAL A 41 -9.695 3.176 3.324 1.00 0.00 N ATOM 551 CA VAL A 41 -10.254 3.314 1.990 1.00 0.00 C ATOM 552 C VAL A 41 -9.231 2.888 0.932 1.00 0.00 C ATOM 553 O VAL A 41 -9.619 2.300 -0.081 1.00 0.00 O ATOM 554 CB VAL A 41 -10.747 4.762 1.782 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.626 4.838 0.523 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.568 5.262 2.984 1.00 0.00 C ATOM 0 H VAL A 41 -9.566 4.065 3.807 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.113 2.652 1.881 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.866 5.394 1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -11.971 5.862 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.045 4.527 -0.346 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.486 4.178 0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.897 6.285 2.800 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.438 4.620 3.123 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.951 5.236 3.882 1.00 0.00 H new ATOM 566 N GLY A 42 -7.941 3.127 1.176 1.00 0.00 N ATOM 567 CA GLY A 42 -6.869 2.732 0.284 1.00 0.00 C ATOM 568 C GLY A 42 -6.326 1.356 0.613 1.00 0.00 C ATOM 569 O GLY A 42 -5.835 0.692 -0.292 1.00 0.00 O ATOM 0 H GLY A 42 -7.615 3.608 2.014 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.232 2.741 -0.744 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.062 3.462 0.343 1.00 0.00 H new ATOM 573 N GLU A 43 -6.451 0.919 1.862 1.00 0.00 N ATOM 574 CA GLU A 43 -6.112 -0.407 2.330 1.00 0.00 C ATOM 575 C GLU A 43 -6.865 -1.420 1.484 1.00 0.00 C ATOM 576 O GLU A 43 -6.214 -2.108 0.700 1.00 0.00 O ATOM 577 CB GLU A 43 -6.366 -0.532 3.840 1.00 0.00 C ATOM 578 CG GLU A 43 -6.055 -1.926 4.413 1.00 0.00 C ATOM 579 CD GLU A 43 -7.315 -2.674 4.862 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.698 -2.538 6.043 1.00 0.00 O ATOM 581 OE2 GLU A 43 -7.904 -3.423 4.052 1.00 0.00 O ATOM 0 H GLU A 43 -6.810 1.515 2.607 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.048 -0.608 2.208 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.760 0.208 4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.409 -0.291 4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.536 -2.517 3.659 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.377 -1.823 5.260 1.00 0.00 H new ATOM 588 N GLN A 44 -8.201 -1.487 1.549 1.00 0.00 N ATOM 589 CA GLN A 44 -8.905 -2.554 0.854 1.00 0.00 C ATOM 590 C GLN A 44 -8.746 -2.364 -0.657 1.00 0.00 C ATOM 591 O GLN A 44 -8.658 -3.348 -1.388 1.00 0.00 O ATOM 592 CB GLN A 44 -10.389 -2.629 1.262 1.00 0.00 C ATOM 593 CG GLN A 44 -10.917 -4.049 0.978 1.00 0.00 C ATOM 594 CD GLN A 44 -12.441 -4.158 0.934 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.138 -3.960 1.925 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.011 -4.544 -0.196 1.00 0.00 N ATOM 0 H GLN A 44 -8.794 -0.834 2.061 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.462 -3.508 1.142 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.501 -2.390 2.320 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.970 -1.893 0.706 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.513 -4.390 0.025 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.538 -4.725 1.745 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.440 -4.711 -1.024 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.022 -4.675 -0.239 1.00 0.00 H new ATOM 605 N ALA A 45 -8.666 -1.114 -1.136 1.00 0.00 N ATOM 606 CA ALA A 45 -8.477 -0.824 -2.551 1.00 0.00 C ATOM 607 C ALA A 45 -7.142 -1.384 -3.067 1.00 0.00 C ATOM 608 O ALA A 45 -7.049 -1.876 -4.197 1.00 0.00 O ATOM 609 CB ALA A 45 -8.574 0.681 -2.807 1.00 0.00 C ATOM 0 H ALA A 45 -8.731 -0.282 -0.549 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.275 -1.320 -3.104 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.430 0.879 -3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.557 1.040 -2.500 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.804 1.198 -2.234 1.00 0.00 H new ATOM 615 N CYS A 46 -6.106 -1.316 -2.238 1.00 0.00 N ATOM 616 CA CYS A 46 -4.810 -1.901 -2.493 1.00 0.00 C ATOM 617 C CYS A 46 -4.916 -3.416 -2.349 1.00 0.00 C ATOM 618 O CYS A 46 -4.528 -4.103 -3.283 1.00 0.00 O ATOM 619 CB CYS A 46 -3.787 -1.252 -1.560 1.00 0.00 C ATOM 620 SG CYS A 46 -2.144 -1.994 -1.488 1.00 0.00 S ATOM 0 H CYS A 46 -6.155 -0.833 -1.341 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.466 -1.712 -3.510 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.673 -0.209 -1.857 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.202 -1.253 -0.552 1.00 0.00 H new ATOM 625 N GLN A 47 -5.467 -3.964 -1.259 1.00 0.00 N ATOM 626 CA GLN A 47 -5.604 -5.413 -1.062 1.00 0.00 C ATOM 627 C GLN A 47 -6.305 -6.085 -2.261 1.00 0.00 C ATOM 628 O GLN A 47 -5.841 -7.122 -2.731 1.00 0.00 O ATOM 629 CB GLN A 47 -6.263 -5.732 0.304 1.00 0.00 C ATOM 630 CG GLN A 47 -5.464 -5.142 1.485 1.00 0.00 C ATOM 631 CD GLN A 47 -5.307 -5.955 2.774 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.265 -6.462 3.355 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.082 -6.012 3.294 1.00 0.00 N ATOM 0 H GLN A 47 -5.833 -3.411 -0.484 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.607 -5.851 -1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.278 -5.334 0.318 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.343 -6.812 0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.463 -4.914 1.120 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -5.930 -4.194 1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.298 -5.587 2.800 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.928 -6.481 4.187 1.00 0.00 H new ATOM 642 N MET A 48 -7.336 -5.456 -2.838 1.00 0.00 N ATOM 643 CA MET A 48 -8.063 -5.945 -4.022 1.00 0.00 C ATOM 644 C MET A 48 -7.310 -5.781 -5.350 1.00 0.00 C ATOM 645 O MET A 48 -7.805 -6.164 -6.411 1.00 0.00 O ATOM 646 CB MET A 48 -9.434 -5.262 -4.122 1.00 0.00 C ATOM 647 CG MET A 48 -9.412 -3.806 -4.598 1.00 0.00 C ATOM 648 SD MET A 48 -11.002 -2.973 -4.879 1.00 0.00 S ATOM 649 CE MET A 48 -11.691 -2.960 -3.201 1.00 0.00 C ATOM 0 H MET A 48 -7.699 -4.570 -2.487 1.00 0.00 H new ATOM 0 HA MET A 48 -8.173 -7.019 -3.869 1.00 0.00 H new ATOM 0 HB2 MET A 48 -10.059 -5.839 -4.803 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.911 -5.299 -3.143 1.00 0.00 H new ATOM 0 HG2 MET A 48 -8.856 -3.224 -3.864 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.847 -3.768 -5.529 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.012 -1.950 -2.947 1.00 0.00 H new ATOM 0 HE2 MET A 48 -12.546 -3.635 -3.153 1.00 0.00 H new ATOM 0 HE3 MET A 48 -10.930 -3.288 -2.493 1.00 0.00 H new ATOM 659 N SER A 49 -6.156 -5.135 -5.291 1.00 0.00 N ATOM 660 CA SER A 49 -5.230 -4.853 -6.380 1.00 0.00 C ATOM 661 C SER A 49 -3.866 -5.532 -6.180 1.00 0.00 C ATOM 662 O SER A 49 -3.041 -5.522 -7.096 1.00 0.00 O ATOM 663 CB SER A 49 -5.050 -3.333 -6.485 1.00 0.00 C ATOM 664 OG SER A 49 -6.287 -2.679 -6.737 1.00 0.00 O ATOM 0 H SER A 49 -5.813 -4.763 -4.406 1.00 0.00 H new ATOM 0 HA SER A 49 -5.650 -5.257 -7.301 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.617 -2.952 -5.560 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.346 -3.103 -7.285 1.00 0.00 H new ATOM 0 HG SER A 49 -6.660 -2.348 -5.893 1.00 0.00 H new ATOM 670 N ALA A 50 -3.611 -6.097 -4.997 1.00 0.00 N ATOM 671 CA ALA A 50 -2.291 -6.488 -4.541 1.00 0.00 C ATOM 672 C ALA A 50 -2.038 -7.934 -4.927 1.00 0.00 C ATOM 673 O ALA A 50 -2.788 -8.811 -4.501 1.00 0.00 O ATOM 674 CB ALA A 50 -2.168 -6.228 -3.032 1.00 0.00 C ATOM 0 H ALA A 50 -4.344 -6.297 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.518 -5.889 -5.023 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.175 -6.523 -2.692 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.320 -5.167 -2.832 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.921 -6.809 -2.500 1.00 0.00 H new ATOM 680 N GLN A 51 -1.031 -8.168 -5.771 1.00 0.00 N ATOM 681 CA GLN A 51 -0.797 -9.429 -6.456 1.00 0.00 C ATOM 682 C GLN A 51 0.704 -9.713 -6.459 1.00 0.00 C ATOM 683 O GLN A 51 1.446 -9.358 -7.381 1.00 0.00 O ATOM 684 CB GLN A 51 -1.386 -9.384 -7.870 1.00 0.00 C ATOM 685 CG GLN A 51 -2.910 -9.176 -7.836 1.00 0.00 C ATOM 686 CD GLN A 51 -3.554 -9.237 -9.210 1.00 0.00 C ATOM 687 OE1 GLN A 51 -2.892 -9.210 -10.246 1.00 0.00 O ATOM 688 NE2 GLN A 51 -4.869 -9.277 -9.268 1.00 0.00 N ATOM 0 H GLN A 51 -0.336 -7.457 -6.000 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.299 -10.245 -5.935 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.919 -8.577 -8.435 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.155 -10.313 -8.392 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -3.360 -9.936 -7.197 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.128 -8.209 -7.382 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -5.417 -9.299 -8.408 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -5.340 -9.286 -10.173 1.00 0.00 H new ATOM 697 N CYS A 52 1.140 -10.331 -5.369 1.00 0.00 N ATOM 698 CA CYS A 52 2.383 -11.057 -5.305 1.00 0.00 C ATOM 699 C CYS A 52 2.266 -12.374 -6.067 1.00 0.00 C ATOM 700 O CYS A 52 1.135 -12.713 -6.509 1.00 0.00 O ATOM 701 CB CYS A 52 2.762 -11.270 -3.837 1.00 0.00 C ATOM 702 SG CYS A 52 1.424 -11.582 -2.669 1.00 0.00 S ATOM 0 H CYS A 52 0.622 -10.336 -4.491 1.00 0.00 H new ATOM 0 HA CYS A 52 3.178 -10.484 -5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.455 -12.110 -3.787 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.305 -10.388 -3.498 1.00 0.00 H new ATOM 0 HG CYS A 52 0.996 -10.453 -2.188 1.00 0.00 H new TER 707 CYS A 52