USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 293 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 28 TYR OH : rot 126:sc= 0.0355 USER MOD Set 1.2: A 59 GLN : amide:sc= -12.5! C(o=-13!,f=-16!) USER MOD Single : A 23 GLN : amide:sc= -0.0401 K(o=-0.04,f=-3.7!) USER MOD Single : A 24 GLN : amide:sc= -0.178 K(o=-0.18,f=-1.8!) USER MOD Single : A 26 ASN : amide:sc= -0.958 K(o=-0.96,f=0) USER MOD Single : A 30 THR OG1 : rot 76:sc= 0.488 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0852 USER MOD Single : A 38 THR OG1 : rot 118:sc= 0 USER MOD Single : A 39 THR OG1 : rot -16:sc= -2.13! USER MOD Single : A 40 ASN : amide:sc= -0.416 X(o=-0.42,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.0536 X(o=-0.054,f=0) USER MOD Single : A 49 SER OG : rot 104:sc= 0.307 USER MOD Single : A 54 SER OG : rot 10:sc= -1.17! USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 41 N GLN A 23 -0.149 -3.532 -5.461 1.00 0.00 N ATOM 42 CA GLN A 23 1.136 -2.932 -5.006 1.00 0.00 C ATOM 43 C GLN A 23 0.967 -2.361 -3.602 1.00 0.00 C ATOM 44 O GLN A 23 -0.135 -2.059 -3.164 1.00 0.00 O ATOM 45 CB GLN A 23 1.537 -1.801 -5.945 1.00 0.00 C ATOM 46 CG GLN A 23 1.697 -2.341 -7.367 1.00 0.00 C ATOM 47 CD GLN A 23 1.795 -1.173 -8.350 1.00 0.00 C ATOM 48 OE1 GLN A 23 1.082 -0.198 -8.226 1.00 0.00 O ATOM 49 NE2 GLN A 23 2.655 -1.232 -9.331 1.00 0.00 N ATOM 0 HA GLN A 23 1.905 -3.705 -5.005 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.781 -1.016 -5.927 1.00 0.00 H new ATOM 0 HB3 GLN A 23 2.472 -1.351 -5.609 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.591 -2.961 -7.433 1.00 0.00 H new ATOM 0 HG3 GLN A 23 0.849 -2.976 -7.624 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.254 -2.051 -9.435 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.728 -0.459 -9.993 1.00 0.00 H new ATOM 58 N GLN A 24 2.045 -2.202 -2.885 1.00 0.00 N ATOM 59 CA GLN A 24 1.909 -1.649 -1.517 1.00 0.00 C ATOM 60 C GLN A 24 2.751 -0.407 -1.327 1.00 0.00 C ATOM 61 O GLN A 24 3.477 0.019 -2.195 1.00 0.00 O ATOM 62 CB GLN A 24 2.275 -2.702 -0.473 1.00 0.00 C ATOM 63 CG GLN A 24 0.997 -3.297 0.121 1.00 0.00 C ATOM 64 CD GLN A 24 1.340 -4.569 0.899 1.00 0.00 C ATOM 65 OE1 GLN A 24 2.286 -5.258 0.574 1.00 0.00 O ATOM 66 NE2 GLN A 24 0.603 -4.912 1.921 1.00 0.00 N ATOM 0 H GLN A 24 2.994 -2.427 -3.183 1.00 0.00 H new ATOM 0 HA GLN A 24 0.865 -1.365 -1.383 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.877 -3.488 -0.929 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.880 -2.254 0.315 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.518 -2.573 0.780 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.286 -3.524 -0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -0.191 -4.333 2.194 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.822 -5.758 2.446 1.00 0.00 H new ATOM 75 N CYS A 25 2.586 0.227 -0.204 1.00 0.00 N ATOM 76 CA CYS A 25 3.287 1.491 0.046 1.00 0.00 C ATOM 77 C CYS A 25 4.225 1.399 1.236 1.00 0.00 C ATOM 78 O CYS A 25 3.877 1.829 2.313 1.00 0.00 O ATOM 79 CB CYS A 25 2.225 2.538 0.380 1.00 0.00 C ATOM 80 SG CYS A 25 0.832 2.342 -0.742 1.00 0.00 S ATOM 0 H CYS A 25 1.984 -0.090 0.556 1.00 0.00 H new ATOM 0 HA CYS A 25 3.875 1.743 -0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.895 2.423 1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.643 3.540 0.289 1.00 0.00 H new ATOM 85 N ASN A 26 5.424 0.922 1.058 1.00 0.00 N ATOM 86 CA ASN A 26 6.364 0.929 2.202 1.00 0.00 C ATOM 87 C ASN A 26 6.481 2.401 2.558 1.00 0.00 C ATOM 88 O ASN A 26 7.215 3.144 1.936 1.00 0.00 O ATOM 89 CB ASN A 26 7.728 0.374 1.778 1.00 0.00 C ATOM 90 CG ASN A 26 8.671 0.368 2.983 1.00 0.00 C ATOM 91 OD1 ASN A 26 8.814 -0.636 3.652 1.00 0.00 O ATOM 92 ND2 ASN A 26 9.324 1.456 3.290 1.00 0.00 N ATOM 0 H ASN A 26 5.786 0.535 0.186 1.00 0.00 H new ATOM 0 HA ASN A 26 6.024 0.313 3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.616 -0.637 1.385 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.148 0.983 0.977 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.955 1.463 4.092 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.204 2.299 2.728 1.00 0.00 H new ATOM 99 N TRP A 27 5.684 2.850 3.480 1.00 0.00 N ATOM 100 CA TRP A 27 5.667 4.292 3.798 1.00 0.00 C ATOM 101 C TRP A 27 6.801 4.641 4.751 1.00 0.00 C ATOM 102 O TRP A 27 6.674 4.486 5.947 1.00 0.00 O ATOM 103 CB TRP A 27 4.334 4.624 4.470 1.00 0.00 C ATOM 104 CG TRP A 27 3.928 5.998 4.114 1.00 0.00 C ATOM 105 CD1 TRP A 27 3.491 6.916 4.990 1.00 0.00 C ATOM 106 CD2 TRP A 27 3.900 6.618 2.806 1.00 0.00 C ATOM 107 NE1 TRP A 27 3.208 8.084 4.307 1.00 0.00 N ATOM 108 CE2 TRP A 27 3.445 7.948 2.953 1.00 0.00 C ATOM 109 CE3 TRP A 27 4.230 6.163 1.517 1.00 0.00 C ATOM 110 CZ2 TRP A 27 3.322 8.800 1.859 1.00 0.00 C ATOM 111 CZ3 TRP A 27 4.107 7.014 0.424 1.00 0.00 C ATOM 112 CH2 TRP A 27 3.656 8.332 0.588 1.00 0.00 C ATOM 0 H TRP A 27 5.043 2.276 4.027 1.00 0.00 H new ATOM 0 HA TRP A 27 5.791 4.865 2.879 1.00 0.00 H new ATOM 0 HB2 TRP A 27 3.569 3.915 4.154 1.00 0.00 H new ATOM 0 HB3 TRP A 27 4.428 4.531 5.552 1.00 0.00 H new ATOM 0 HD1 TRP A 27 3.379 6.767 6.054 1.00 0.00 H new ATOM 0 HE1 TRP A 27 2.867 8.939 4.747 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.580 5.151 1.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.972 9.813 1.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 4.362 6.656 -0.563 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.567 8.984 -0.269 1.00 0.00 H new ATOM 123 N TYR A 28 7.894 5.127 4.233 1.00 0.00 N ATOM 124 CA TYR A 28 9.043 5.496 5.111 1.00 0.00 C ATOM 125 C TYR A 28 9.158 4.534 6.301 1.00 0.00 C ATOM 126 O TYR A 28 9.621 4.904 7.361 1.00 0.00 O ATOM 127 CB TYR A 28 8.869 6.921 5.634 1.00 0.00 C ATOM 128 CG TYR A 28 8.329 7.823 4.544 1.00 0.00 C ATOM 129 CD1 TYR A 28 9.208 8.411 3.631 1.00 0.00 C ATOM 130 CD2 TYR A 28 6.955 8.077 4.452 1.00 0.00 C ATOM 131 CE1 TYR A 28 8.721 9.255 2.624 1.00 0.00 C ATOM 132 CE2 TYR A 28 6.467 8.920 3.444 1.00 0.00 C ATOM 133 CZ TYR A 28 7.350 9.509 2.534 1.00 0.00 C ATOM 134 OH TYR A 28 6.871 10.347 1.551 1.00 0.00 O ATOM 0 H TYR A 28 8.043 5.286 3.237 1.00 0.00 H new ATOM 0 HA TYR A 28 9.953 5.430 4.515 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.188 6.922 6.485 1.00 0.00 H new ATOM 0 HB3 TYR A 28 9.826 7.303 5.990 1.00 0.00 H new ATOM 0 HD1 TYR A 28 10.268 8.214 3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.273 7.624 5.156 1.00 0.00 H new ATOM 0 HE1 TYR A 28 9.403 9.708 1.920 1.00 0.00 H new ATOM 0 HE2 TYR A 28 5.407 9.115 3.370 1.00 0.00 H new ATOM 0 HH TYR A 28 6.173 9.887 1.040 1.00 0.00 H new ATOM 144 N GLY A 29 8.750 3.304 6.139 1.00 0.00 N ATOM 145 CA GLY A 29 8.852 2.334 7.268 1.00 0.00 C ATOM 146 C GLY A 29 7.460 1.833 7.671 1.00 0.00 C ATOM 147 O GLY A 29 7.274 1.305 8.750 1.00 0.00 O ATOM 0 H GLY A 29 8.352 2.930 5.278 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.478 1.491 6.976 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.335 2.809 8.121 1.00 0.00 H new ATOM 151 N THR A 30 6.483 1.981 6.819 1.00 0.00 N ATOM 152 CA THR A 30 5.114 1.500 7.165 1.00 0.00 C ATOM 153 C THR A 30 4.546 0.727 5.972 1.00 0.00 C ATOM 154 O THR A 30 5.227 0.500 4.994 1.00 0.00 O ATOM 155 CB THR A 30 4.210 2.697 7.489 1.00 0.00 C ATOM 156 OG1 THR A 30 4.957 3.680 8.194 1.00 0.00 O ATOM 157 CG2 THR A 30 3.038 2.236 8.357 1.00 0.00 C ATOM 0 H THR A 30 6.572 2.413 5.899 1.00 0.00 H new ATOM 0 HA THR A 30 5.160 0.848 8.038 1.00 0.00 H new ATOM 0 HB THR A 30 3.830 3.122 6.560 1.00 0.00 H new ATOM 0 HG1 THR A 30 5.537 4.162 7.568 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.398 3.088 8.586 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.462 1.483 7.820 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.418 1.809 9.285 1.00 0.00 H new ATOM 165 N LEU A 31 3.313 0.301 6.045 1.00 0.00 N ATOM 166 CA LEU A 31 2.732 -0.466 4.913 1.00 0.00 C ATOM 167 C LEU A 31 1.275 -0.055 4.689 1.00 0.00 C ATOM 168 O LEU A 31 0.416 -0.290 5.516 1.00 0.00 O ATOM 169 CB LEU A 31 2.786 -1.950 5.253 1.00 0.00 C ATOM 170 CG LEU A 31 3.854 -2.639 4.401 1.00 0.00 C ATOM 171 CD1 LEU A 31 3.549 -2.413 2.919 1.00 0.00 C ATOM 172 CD2 LEU A 31 5.229 -2.056 4.733 1.00 0.00 C ATOM 0 H LEU A 31 2.688 0.452 6.837 1.00 0.00 H new ATOM 0 HA LEU A 31 3.300 -0.261 4.006 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.011 -2.082 6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.814 -2.409 5.074 1.00 0.00 H new ATOM 0 HG LEU A 31 3.853 -3.708 4.614 1.00 0.00 H new ATOM 0 HD11 LEU A 31 4.310 -2.904 2.312 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.570 -2.830 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.549 -1.344 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.989 -2.548 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.231 -0.987 4.522 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.448 -2.218 5.789 1.00 0.00 H new ATOM 184 N TYR A 32 0.991 0.541 3.566 1.00 0.00 N ATOM 185 CA TYR A 32 -0.410 0.954 3.266 1.00 0.00 C ATOM 186 C TYR A 32 -0.823 0.333 1.930 1.00 0.00 C ATOM 187 O TYR A 32 -0.004 0.172 1.051 1.00 0.00 O ATOM 188 CB TYR A 32 -0.485 2.481 3.143 1.00 0.00 C ATOM 189 CG TYR A 32 -0.336 3.121 4.503 1.00 0.00 C ATOM 190 CD1 TYR A 32 -1.462 3.330 5.307 1.00 0.00 C ATOM 191 CD2 TYR A 32 0.929 3.509 4.958 1.00 0.00 C ATOM 192 CE1 TYR A 32 -1.323 3.927 6.566 1.00 0.00 C ATOM 193 CE2 TYR A 32 1.071 4.107 6.215 1.00 0.00 C ATOM 194 CZ TYR A 32 -0.057 4.315 7.021 1.00 0.00 C ATOM 195 OH TYR A 32 0.081 4.904 8.261 1.00 0.00 O ATOM 0 H TYR A 32 1.671 0.762 2.839 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.071 0.621 4.067 1.00 0.00 H new ATOM 0 HB2 TYR A 32 0.300 2.839 2.477 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.437 2.771 2.699 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.439 3.031 4.956 1.00 0.00 H new ATOM 0 HD2 TYR A 32 1.798 3.347 4.337 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.192 4.088 7.186 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.048 4.408 6.564 1.00 0.00 H new ATOM 0 HH TYR A 32 1.025 5.110 8.422 1.00 0.00 H new ATOM 205 N PRO A 33 -2.084 0.025 1.800 1.00 0.00 N ATOM 206 CA PRO A 33 -2.619 -0.552 0.559 1.00 0.00 C ATOM 207 C PRO A 33 -2.704 0.560 -0.480 1.00 0.00 C ATOM 208 O PRO A 33 -3.094 1.665 -0.171 1.00 0.00 O ATOM 209 CB PRO A 33 -4.001 -1.064 0.959 1.00 0.00 C ATOM 210 CG PRO A 33 -4.402 -0.276 2.230 1.00 0.00 C ATOM 211 CD PRO A 33 -3.091 0.232 2.861 1.00 0.00 C ATOM 0 HA PRO A 33 -2.014 -1.350 0.128 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -4.722 -0.904 0.158 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -3.977 -2.136 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -5.060 0.556 1.979 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -4.946 -0.914 2.926 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -3.164 1.282 3.143 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.840 -0.324 3.764 1.00 0.00 H new ATOM 219 N LEU A 34 -2.318 0.310 -1.697 1.00 0.00 N ATOM 220 CA LEU A 34 -2.360 1.397 -2.694 1.00 0.00 C ATOM 221 C LEU A 34 -3.766 1.627 -3.238 1.00 0.00 C ATOM 222 O LEU A 34 -4.475 0.726 -3.639 1.00 0.00 O ATOM 223 CB LEU A 34 -1.369 1.075 -3.815 1.00 0.00 C ATOM 224 CG LEU A 34 -1.895 1.547 -5.168 1.00 0.00 C ATOM 225 CD1 LEU A 34 -1.956 3.080 -5.228 1.00 0.00 C ATOM 226 CD2 LEU A 34 -0.976 1.015 -6.267 1.00 0.00 C ATOM 0 H LEU A 34 -1.980 -0.590 -2.037 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.072 2.330 -2.210 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.412 1.553 -3.607 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.188 0.001 -3.847 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.906 1.166 -5.311 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.334 3.391 -6.202 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.620 3.449 -4.446 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.957 3.490 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.342 1.346 -7.239 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.034 1.394 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.964 -0.074 -6.236 1.00 0.00 H new ATOM 238 N CYS A 35 -4.111 2.871 -3.293 1.00 0.00 N ATOM 239 CA CYS A 35 -5.409 3.311 -3.851 1.00 0.00 C ATOM 240 C CYS A 35 -5.178 3.693 -5.310 1.00 0.00 C ATOM 241 O CYS A 35 -4.822 4.815 -5.615 1.00 0.00 O ATOM 242 CB CYS A 35 -5.864 4.555 -3.112 1.00 0.00 C ATOM 243 SG CYS A 35 -7.521 4.301 -2.433 1.00 0.00 S ATOM 0 H CYS A 35 -3.522 3.634 -2.960 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.154 2.521 -3.757 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.165 4.787 -2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.867 5.409 -3.789 1.00 0.00 H new ATOM 248 N VAL A 36 -5.351 2.781 -6.208 1.00 0.00 N ATOM 249 CA VAL A 36 -5.109 3.109 -7.641 1.00 0.00 C ATOM 250 C VAL A 36 -6.210 4.044 -8.153 1.00 0.00 C ATOM 251 O VAL A 36 -5.950 4.943 -8.925 1.00 0.00 O ATOM 252 CB VAL A 36 -5.039 1.819 -8.460 1.00 0.00 C ATOM 253 CG1 VAL A 36 -5.330 2.111 -9.935 1.00 0.00 C ATOM 254 CG2 VAL A 36 -3.625 1.240 -8.325 1.00 0.00 C ATOM 0 H VAL A 36 -5.648 1.823 -6.021 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.156 3.627 -7.746 1.00 0.00 H new ATOM 0 HB VAL A 36 -5.780 1.109 -8.093 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.277 1.184 -10.507 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -6.327 2.540 -10.031 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.593 2.817 -10.318 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.553 0.318 -8.902 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.899 1.961 -8.701 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.417 1.029 -7.276 1.00 0.00 H new ATOM 264 N THR A 37 -7.427 3.880 -7.708 1.00 0.00 N ATOM 265 CA THR A 37 -8.492 4.819 -8.163 1.00 0.00 C ATOM 266 C THR A 37 -8.189 6.162 -7.534 1.00 0.00 C ATOM 267 O THR A 37 -8.357 7.199 -8.142 1.00 0.00 O ATOM 268 CB THR A 37 -9.869 4.319 -7.719 1.00 0.00 C ATOM 269 OG1 THR A 37 -9.800 2.927 -7.445 1.00 0.00 O ATOM 270 CG2 THR A 37 -10.889 4.573 -8.830 1.00 0.00 C ATOM 0 H THR A 37 -7.726 3.150 -7.061 1.00 0.00 H new ATOM 0 HA THR A 37 -8.508 4.893 -9.250 1.00 0.00 H new ATOM 0 HB THR A 37 -10.176 4.852 -6.819 1.00 0.00 H new ATOM 0 HG1 THR A 37 -10.681 2.606 -7.159 1.00 0.00 H new ATOM 0 HG21 THR A 37 -11.869 4.217 -8.513 1.00 0.00 H new ATOM 0 HG22 THR A 37 -10.942 5.642 -9.038 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.584 4.042 -9.732 1.00 0.00 H new ATOM 278 N THR A 38 -7.678 6.149 -6.339 1.00 0.00 N ATOM 279 CA THR A 38 -7.296 7.428 -5.715 1.00 0.00 C ATOM 280 C THR A 38 -5.795 7.605 -5.938 1.00 0.00 C ATOM 281 O THR A 38 -5.102 8.268 -5.195 1.00 0.00 O ATOM 282 CB THR A 38 -7.613 7.450 -4.226 1.00 0.00 C ATOM 283 OG1 THR A 38 -9.020 7.392 -4.036 1.00 0.00 O ATOM 284 CG2 THR A 38 -7.065 8.753 -3.672 1.00 0.00 C ATOM 0 H THR A 38 -7.512 5.314 -5.777 1.00 0.00 H new ATOM 0 HA THR A 38 -7.864 8.242 -6.166 1.00 0.00 H new ATOM 0 HB THR A 38 -7.166 6.597 -3.717 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.250 6.576 -3.545 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.272 8.809 -2.603 1.00 0.00 H new ATOM 0 HG22 THR A 38 -5.988 8.794 -3.836 1.00 0.00 H new ATOM 0 HG23 THR A 38 -7.541 9.593 -4.178 1.00 0.00 H new ATOM 292 N THR A 39 -5.311 7.038 -7.007 1.00 0.00 N ATOM 293 CA THR A 39 -3.871 7.180 -7.366 1.00 0.00 C ATOM 294 C THR A 39 -3.589 8.662 -7.547 1.00 0.00 C ATOM 295 O THR A 39 -2.462 9.110 -7.591 1.00 0.00 O ATOM 296 CB THR A 39 -3.592 6.459 -8.687 1.00 0.00 C ATOM 297 OG1 THR A 39 -2.271 6.761 -9.113 1.00 0.00 O ATOM 298 CG2 THR A 39 -4.586 6.933 -9.749 1.00 0.00 C ATOM 0 H THR A 39 -5.859 6.474 -7.657 1.00 0.00 H new ATOM 0 HA THR A 39 -3.242 6.750 -6.586 1.00 0.00 H new ATOM 0 HB THR A 39 -3.698 5.383 -8.545 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.942 7.545 -8.626 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.386 6.419 -10.689 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.602 6.710 -9.422 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.479 8.008 -9.893 1.00 0.00 H new ATOM 306 N ASN A 40 -4.641 9.409 -7.660 1.00 0.00 N ATOM 307 CA ASN A 40 -4.552 10.871 -7.849 1.00 0.00 C ATOM 308 C ASN A 40 -4.357 11.557 -6.488 1.00 0.00 C ATOM 309 O ASN A 40 -4.943 12.581 -6.205 1.00 0.00 O ATOM 310 CB ASN A 40 -5.877 11.306 -8.457 1.00 0.00 C ATOM 311 CG ASN A 40 -5.662 12.522 -9.360 1.00 0.00 C ATOM 312 OD1 ASN A 40 -6.251 12.618 -10.418 1.00 0.00 O ATOM 313 ND2 ASN A 40 -4.838 13.462 -8.985 1.00 0.00 N ATOM 0 H ASN A 40 -5.595 9.050 -7.628 1.00 0.00 H new ATOM 0 HA ASN A 40 -3.712 11.140 -8.490 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.309 10.487 -9.032 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.587 11.550 -7.667 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -4.689 14.277 -9.580 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.343 13.382 -8.097 1.00 0.00 H new ATOM 320 N GLY A 41 -3.539 10.987 -5.646 1.00 0.00 N ATOM 321 CA GLY A 41 -3.296 11.579 -4.297 1.00 0.00 C ATOM 322 C GLY A 41 -3.625 10.537 -3.222 1.00 0.00 C ATOM 323 O GLY A 41 -3.718 9.357 -3.497 1.00 0.00 O ATOM 0 H GLY A 41 -3.023 10.128 -5.836 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.257 11.896 -4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -3.913 12.467 -4.160 1.00 0.00 H new ATOM 327 N TRP A 42 -3.806 10.961 -1.998 1.00 0.00 N ATOM 328 CA TRP A 42 -4.136 9.988 -0.913 1.00 0.00 C ATOM 329 C TRP A 42 -5.624 9.637 -0.980 1.00 0.00 C ATOM 330 O TRP A 42 -6.463 10.486 -1.210 1.00 0.00 O ATOM 331 CB TRP A 42 -3.838 10.612 0.453 1.00 0.00 C ATOM 332 CG TRP A 42 -2.437 10.302 0.878 1.00 0.00 C ATOM 333 CD1 TRP A 42 -1.323 10.933 0.439 1.00 0.00 C ATOM 334 CD2 TRP A 42 -1.984 9.300 1.832 1.00 0.00 C ATOM 335 NE1 TRP A 42 -0.224 10.392 1.066 1.00 0.00 N ATOM 336 CE2 TRP A 42 -0.577 9.379 1.936 1.00 0.00 C ATOM 337 CE3 TRP A 42 -2.654 8.342 2.610 1.00 0.00 C ATOM 338 CZ2 TRP A 42 0.141 8.533 2.786 1.00 0.00 C ATOM 339 CZ3 TRP A 42 -1.939 7.490 3.464 1.00 0.00 C ATOM 340 CH2 TRP A 42 -0.543 7.585 3.555 1.00 0.00 C ATOM 0 H TRP A 42 -3.740 11.935 -1.703 1.00 0.00 H new ATOM 0 HA TRP A 42 -3.533 9.090 -1.045 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.979 11.692 0.404 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -4.541 10.232 1.194 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.300 11.733 -0.287 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.735 10.702 0.908 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.729 8.261 2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.216 8.611 2.849 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -2.467 6.756 4.055 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.003 6.928 4.217 1.00 0.00 H new ATOM 351 N GLY A 43 -5.962 8.393 -0.775 1.00 0.00 N ATOM 352 CA GLY A 43 -7.398 7.993 -0.821 1.00 0.00 C ATOM 353 C GLY A 43 -7.698 7.019 0.319 1.00 0.00 C ATOM 354 O GLY A 43 -6.860 6.746 1.154 1.00 0.00 O ATOM 0 H GLY A 43 -5.307 7.637 -0.578 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -8.034 8.874 -0.736 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -7.625 7.527 -1.780 1.00 0.00 H new ATOM 358 N TRP A 44 -8.892 6.490 0.355 1.00 0.00 N ATOM 359 CA TRP A 44 -9.252 5.528 1.434 1.00 0.00 C ATOM 360 C TRP A 44 -9.926 4.304 0.810 1.00 0.00 C ATOM 361 O TRP A 44 -10.886 4.422 0.074 1.00 0.00 O ATOM 362 CB TRP A 44 -10.222 6.193 2.410 1.00 0.00 C ATOM 363 CG TRP A 44 -10.342 5.362 3.637 1.00 0.00 C ATOM 364 CD1 TRP A 44 -11.209 4.348 3.803 1.00 0.00 C ATOM 365 CD2 TRP A 44 -9.587 5.455 4.871 1.00 0.00 C ATOM 366 NE1 TRP A 44 -11.037 3.815 5.061 1.00 0.00 N ATOM 367 CE2 TRP A 44 -10.053 4.461 5.754 1.00 0.00 C ATOM 368 CE3 TRP A 44 -8.558 6.297 5.306 1.00 0.00 C ATOM 369 CZ2 TRP A 44 -9.529 4.298 7.019 1.00 0.00 C ATOM 370 CZ3 TRP A 44 -8.013 6.141 6.594 1.00 0.00 C ATOM 371 CH2 TRP A 44 -8.499 5.140 7.452 1.00 0.00 C ATOM 0 H TRP A 44 -9.634 6.684 -0.318 1.00 0.00 H new ATOM 0 HA TRP A 44 -8.351 5.224 1.967 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -9.868 7.191 2.668 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -11.199 6.313 1.942 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -11.924 4.007 3.069 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -11.578 3.033 5.430 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -8.181 7.069 4.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -9.911 3.526 7.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -7.218 6.793 6.924 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -8.080 5.021 8.440 1.00 0.00 H new ATOM 382 N GLU A 45 -9.433 3.129 1.092 1.00 0.00 N ATOM 383 CA GLU A 45 -10.053 1.906 0.507 1.00 0.00 C ATOM 384 C GLU A 45 -9.523 0.668 1.232 1.00 0.00 C ATOM 385 O GLU A 45 -8.520 0.720 1.916 1.00 0.00 O ATOM 386 CB GLU A 45 -9.697 1.817 -0.979 1.00 0.00 C ATOM 387 CG GLU A 45 -10.290 0.538 -1.571 1.00 0.00 C ATOM 388 CD GLU A 45 -10.445 0.700 -3.085 1.00 0.00 C ATOM 389 OE1 GLU A 45 -10.267 1.808 -3.565 1.00 0.00 O ATOM 390 OE2 GLU A 45 -10.739 -0.287 -3.739 1.00 0.00 O ATOM 0 H GLU A 45 -8.631 2.963 1.700 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.136 1.957 0.621 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.083 2.688 -1.509 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -8.614 1.821 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.644 -0.311 -1.350 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -11.258 0.329 -1.116 1.00 0.00 H new ATOM 397 N ASP A 46 -10.190 -0.446 1.093 1.00 0.00 N ATOM 398 CA ASP A 46 -9.718 -1.681 1.779 1.00 0.00 C ATOM 399 C ASP A 46 -9.945 -1.540 3.282 1.00 0.00 C ATOM 400 O ASP A 46 -9.224 -2.098 4.087 1.00 0.00 O ATOM 401 CB ASP A 46 -8.230 -1.867 1.514 1.00 0.00 C ATOM 402 CG ASP A 46 -7.955 -3.316 1.112 1.00 0.00 C ATOM 403 OD1 ASP A 46 -8.552 -4.199 1.705 1.00 0.00 O ATOM 404 OD2 ASP A 46 -7.151 -3.520 0.216 1.00 0.00 O ATOM 0 H ASP A 46 -11.038 -0.553 0.536 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.269 -2.542 1.402 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -7.905 -1.192 0.722 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -7.657 -1.612 2.406 1.00 0.00 H new ATOM 409 N GLN A 47 -10.939 -0.793 3.665 1.00 0.00 N ATOM 410 CA GLN A 47 -11.216 -0.605 5.112 1.00 0.00 C ATOM 411 C GLN A 47 -9.985 0.003 5.783 1.00 0.00 C ATOM 412 O GLN A 47 -9.842 -0.022 6.990 1.00 0.00 O ATOM 413 CB GLN A 47 -11.536 -1.959 5.736 1.00 0.00 C ATOM 414 CG GLN A 47 -12.473 -1.766 6.930 1.00 0.00 C ATOM 415 CD GLN A 47 -12.463 -3.028 7.796 1.00 0.00 C ATOM 416 OE1 GLN A 47 -12.435 -2.946 9.008 1.00 0.00 O ATOM 417 NE2 GLN A 47 -12.484 -4.199 7.221 1.00 0.00 N ATOM 0 H GLN A 47 -11.574 -0.303 3.035 1.00 0.00 H new ATOM 0 HA GLN A 47 -12.065 0.065 5.249 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -12.002 -2.610 4.997 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -10.617 -2.449 6.058 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -12.156 -0.905 7.519 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -13.485 -1.559 6.582 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -12.508 -4.267 6.204 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -12.477 -5.046 7.789 1.00 0.00 H new ATOM 426 N ARG A 48 -9.095 0.553 5.003 1.00 0.00 N ATOM 427 CA ARG A 48 -7.869 1.170 5.578 1.00 0.00 C ATOM 428 C ARG A 48 -7.398 2.293 4.653 1.00 0.00 C ATOM 429 O ARG A 48 -7.712 2.315 3.480 1.00 0.00 O ATOM 430 CB ARG A 48 -6.771 0.111 5.698 1.00 0.00 C ATOM 431 CG ARG A 48 -6.882 -0.589 7.054 1.00 0.00 C ATOM 432 CD ARG A 48 -5.740 -1.597 7.202 1.00 0.00 C ATOM 433 NE ARG A 48 -6.228 -2.794 7.944 1.00 0.00 N ATOM 434 CZ ARG A 48 -6.003 -2.904 9.224 1.00 0.00 C ATOM 435 NH1 ARG A 48 -6.203 -1.884 10.012 1.00 0.00 N ATOM 436 NH2 ARG A 48 -5.577 -4.036 9.716 1.00 0.00 N ATOM 0 H ARG A 48 -9.166 0.601 3.987 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.087 1.573 6.567 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.864 -0.617 4.892 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.790 0.576 5.596 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.840 0.145 7.859 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -7.843 -1.097 7.136 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -5.370 -1.891 6.220 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.905 -1.141 7.734 1.00 0.00 H new ATOM 0 HE ARG A 48 -6.738 -3.527 7.451 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -6.536 -1.000 9.627 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -6.027 -1.971 11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -5.420 -4.833 9.099 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -5.401 -4.123 10.717 1.00 0.00 H new ATOM 450 N SER A 49 -6.647 3.228 5.168 1.00 0.00 N ATOM 451 CA SER A 49 -6.165 4.345 4.309 1.00 0.00 C ATOM 452 C SER A 49 -5.326 3.780 3.160 1.00 0.00 C ATOM 453 O SER A 49 -4.421 2.996 3.367 1.00 0.00 O ATOM 454 CB SER A 49 -5.304 5.295 5.142 1.00 0.00 C ATOM 455 OG SER A 49 -4.664 4.562 6.179 1.00 0.00 O ATOM 0 H SER A 49 -6.348 3.266 6.142 1.00 0.00 H new ATOM 0 HA SER A 49 -7.021 4.886 3.906 1.00 0.00 H new ATOM 0 HB2 SER A 49 -4.559 5.778 4.510 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.922 6.086 5.568 1.00 0.00 H new ATOM 0 HG SER A 49 -3.721 4.425 5.949 1.00 0.00 H new ATOM 461 N CYS A 50 -5.613 4.180 1.953 1.00 0.00 N ATOM 462 CA CYS A 50 -4.826 3.673 0.794 1.00 0.00 C ATOM 463 C CYS A 50 -4.015 4.824 0.198 1.00 0.00 C ATOM 464 O CYS A 50 -4.461 5.952 0.162 1.00 0.00 O ATOM 465 CB CYS A 50 -5.771 3.104 -0.270 1.00 0.00 C ATOM 466 SG CYS A 50 -7.220 4.177 -0.439 1.00 0.00 S ATOM 0 H CYS A 50 -6.358 4.836 1.719 1.00 0.00 H new ATOM 0 HA CYS A 50 -4.154 2.883 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.252 3.025 -1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -6.083 2.097 0.008 1.00 0.00 H new ATOM 471 N ILE A 51 -2.822 4.556 -0.262 1.00 0.00 N ATOM 472 CA ILE A 51 -1.992 5.645 -0.842 1.00 0.00 C ATOM 473 C ILE A 51 -1.965 5.524 -2.365 1.00 0.00 C ATOM 474 O ILE A 51 -1.739 4.466 -2.914 1.00 0.00 O ATOM 475 CB ILE A 51 -0.573 5.548 -0.283 1.00 0.00 C ATOM 476 CG1 ILE A 51 -0.516 6.253 1.059 1.00 0.00 C ATOM 477 CG2 ILE A 51 0.407 6.239 -1.222 1.00 0.00 C ATOM 478 CD1 ILE A 51 0.811 5.915 1.745 1.00 0.00 C ATOM 0 H ILE A 51 -2.390 3.632 -0.260 1.00 0.00 H new ATOM 0 HA ILE A 51 -2.421 6.611 -0.576 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.308 4.496 -0.178 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.605 7.331 0.922 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.353 5.941 1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.415 6.164 -0.815 1.00 0.00 H new ATOM 0 HG22 ILE A 51 0.374 5.759 -2.200 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.134 7.289 -1.324 1.00 0.00 H new ATOM 0 HD11 ILE A 51 0.860 6.418 2.711 1.00 0.00 H new ATOM 0 HD12 ILE A 51 0.880 4.837 1.893 1.00 0.00 H new ATOM 0 HD13 ILE A 51 1.639 6.249 1.120 1.00 0.00 H new ATOM 490 N ALA A 52 -2.192 6.611 -3.042 1.00 0.00 N ATOM 491 CA ALA A 52 -2.198 6.593 -4.532 1.00 0.00 C ATOM 492 C ALA A 52 -1.057 5.735 -5.081 1.00 0.00 C ATOM 493 O ALA A 52 -0.181 5.329 -4.365 1.00 0.00 O ATOM 494 CB ALA A 52 -2.063 8.016 -5.052 1.00 0.00 C ATOM 0 H ALA A 52 -2.376 7.523 -2.624 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.140 6.159 -4.868 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.067 8.007 -6.142 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.898 8.616 -4.691 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.127 8.446 -4.696 1.00 0.00 H new ATOM 500 N ARG A 53 -1.085 5.440 -6.355 1.00 0.00 N ATOM 501 CA ARG A 53 -0.036 4.570 -6.966 1.00 0.00 C ATOM 502 C ARG A 53 1.365 5.123 -6.738 1.00 0.00 C ATOM 503 O ARG A 53 2.097 4.642 -5.910 1.00 0.00 O ATOM 504 CB ARG A 53 -0.281 4.485 -8.473 1.00 0.00 C ATOM 505 CG ARG A 53 -0.533 3.037 -8.878 1.00 0.00 C ATOM 506 CD ARG A 53 -0.141 2.842 -10.344 1.00 0.00 C ATOM 507 NE ARG A 53 -1.108 1.918 -10.998 1.00 0.00 N ATOM 508 CZ ARG A 53 -1.006 1.663 -12.274 1.00 0.00 C ATOM 509 NH1 ARG A 53 -0.908 2.644 -13.130 1.00 0.00 N ATOM 510 NH2 ARG A 53 -0.999 0.427 -12.695 1.00 0.00 N ATOM 0 H ARG A 53 -1.799 5.769 -7.005 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.099 3.589 -6.495 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -1.137 5.102 -8.746 1.00 0.00 H new ATOM 0 HB3 ARG A 53 0.581 4.878 -9.013 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.045 2.365 -8.243 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -1.584 2.786 -8.735 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -0.133 3.802 -10.860 1.00 0.00 H new ATOM 0 HD3 ARG A 53 0.868 2.436 -10.411 1.00 0.00 H new ATOM 0 HE ARG A 53 -1.850 1.484 -10.449 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -0.911 3.610 -12.802 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -0.828 2.445 -14.127 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.073 -0.340 -12.027 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -0.919 0.228 -13.692 1.00 0.00 H new ATOM 524 N SER A 54 1.780 6.090 -7.483 1.00 0.00 N ATOM 525 CA SER A 54 3.150 6.582 -7.288 1.00 0.00 C ATOM 526 C SER A 54 3.314 7.081 -5.857 1.00 0.00 C ATOM 527 O SER A 54 4.260 6.728 -5.181 1.00 0.00 O ATOM 528 CB SER A 54 3.444 7.708 -8.281 1.00 0.00 C ATOM 529 OG SER A 54 3.876 7.147 -9.515 1.00 0.00 O ATOM 0 H SER A 54 1.237 6.556 -8.210 1.00 0.00 H new ATOM 0 HA SER A 54 3.856 5.770 -7.463 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.551 8.313 -8.437 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.212 8.370 -7.881 1.00 0.00 H new ATOM 0 HG SER A 54 3.736 6.177 -9.500 1.00 0.00 H new ATOM 535 N THR A 55 2.406 7.883 -5.365 1.00 0.00 N ATOM 536 CA THR A 55 2.559 8.348 -3.965 1.00 0.00 C ATOM 537 C THR A 55 2.802 7.123 -3.106 1.00 0.00 C ATOM 538 O THR A 55 3.467 7.177 -2.106 1.00 0.00 O ATOM 539 CB THR A 55 1.302 9.051 -3.477 1.00 0.00 C ATOM 540 OG1 THR A 55 1.117 10.257 -4.206 1.00 0.00 O ATOM 541 CG2 THR A 55 1.447 9.364 -1.982 1.00 0.00 C ATOM 0 H THR A 55 1.585 8.227 -5.862 1.00 0.00 H new ATOM 0 HA THR A 55 3.385 9.056 -3.904 1.00 0.00 H new ATOM 0 HB THR A 55 0.437 8.406 -3.631 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.306 10.708 -3.892 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.548 9.868 -1.627 1.00 0.00 H new ATOM 0 HG22 THR A 55 1.585 8.436 -1.428 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.311 10.011 -1.828 1.00 0.00 H new ATOM 549 N CYS A 56 2.263 6.016 -3.516 1.00 0.00 N ATOM 550 CA CYS A 56 2.447 4.753 -2.756 1.00 0.00 C ATOM 551 C CYS A 56 3.865 4.272 -2.937 1.00 0.00 C ATOM 552 O CYS A 56 4.694 4.348 -2.052 1.00 0.00 O ATOM 553 CB CYS A 56 1.474 3.673 -3.319 1.00 0.00 C ATOM 554 SG CYS A 56 1.750 2.099 -2.509 1.00 0.00 S ATOM 0 H CYS A 56 1.694 5.930 -4.358 1.00 0.00 H new ATOM 0 HA CYS A 56 2.242 4.925 -1.699 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.442 3.990 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.621 3.567 -4.394 1.00 0.00 H new ATOM 559 N ALA A 57 4.113 3.718 -4.059 1.00 0.00 N ATOM 560 CA ALA A 57 5.422 3.141 -4.338 1.00 0.00 C ATOM 561 C ALA A 57 6.370 4.105 -5.083 1.00 0.00 C ATOM 562 O ALA A 57 7.553 4.139 -4.816 1.00 0.00 O ATOM 563 CB ALA A 57 5.119 1.922 -5.159 1.00 0.00 C ATOM 0 H ALA A 57 3.440 3.638 -4.821 1.00 0.00 H new ATOM 0 HA ALA A 57 5.956 2.912 -3.416 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.050 1.418 -5.419 1.00 0.00 H new ATOM 0 HB2 ALA A 57 4.487 1.244 -4.585 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.599 2.217 -6.071 1.00 0.00 H new ATOM 569 N ALA A 58 5.885 4.865 -6.029 1.00 0.00 N ATOM 570 CA ALA A 58 6.805 5.779 -6.781 1.00 0.00 C ATOM 571 C ALA A 58 7.787 6.456 -5.819 1.00 0.00 C ATOM 572 O ALA A 58 8.874 6.843 -6.202 1.00 0.00 O ATOM 573 CB ALA A 58 6.001 6.852 -7.513 1.00 0.00 C ATOM 0 H ALA A 58 4.906 4.896 -6.313 1.00 0.00 H new ATOM 0 HA ALA A 58 7.361 5.184 -7.505 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.681 7.509 -8.055 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.317 6.377 -8.216 1.00 0.00 H new ATOM 0 HB3 ALA A 58 5.431 7.436 -6.790 1.00 0.00 H new ATOM 579 N GLN A 59 7.421 6.600 -4.576 1.00 0.00 N ATOM 580 CA GLN A 59 8.344 7.245 -3.602 1.00 0.00 C ATOM 581 C GLN A 59 9.713 6.560 -3.675 1.00 0.00 C ATOM 582 O GLN A 59 9.824 5.465 -4.188 1.00 0.00 O ATOM 583 CB GLN A 59 7.754 7.107 -2.198 1.00 0.00 C ATOM 584 CG GLN A 59 6.599 8.098 -2.053 1.00 0.00 C ATOM 585 CD GLN A 59 6.348 8.392 -0.578 1.00 0.00 C ATOM 586 OE1 GLN A 59 5.802 9.423 -0.244 1.00 0.00 O ATOM 587 NE2 GLN A 59 6.722 7.525 0.323 1.00 0.00 N ATOM 0 H GLN A 59 6.525 6.300 -4.193 1.00 0.00 H new ATOM 0 HA GLN A 59 8.467 8.302 -3.838 1.00 0.00 H new ATOM 0 HB2 GLN A 59 7.401 6.089 -2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 59 8.518 7.304 -1.446 1.00 0.00 H new ATOM 0 HG2 GLN A 59 6.833 9.022 -2.582 1.00 0.00 H new ATOM 0 HG3 GLN A 59 5.698 7.689 -2.509 1.00 0.00 H new ATOM 0 HE21 GLN A 59 7.181 6.659 0.039 1.00 0.00 H new ATOM 0 HE22 GLN A 59 6.556 7.713 1.312 1.00 0.00 H new ATOM 596 N PRO A 60 10.719 7.230 -3.172 1.00 0.00 N ATOM 597 CA PRO A 60 12.100 6.708 -3.183 1.00 0.00 C ATOM 598 C PRO A 60 12.276 5.582 -2.156 1.00 0.00 C ATOM 599 O PRO A 60 11.404 5.312 -1.358 1.00 0.00 O ATOM 600 CB PRO A 60 12.951 7.931 -2.830 1.00 0.00 C ATOM 601 CG PRO A 60 12.011 8.926 -2.109 1.00 0.00 C ATOM 602 CD PRO A 60 10.577 8.565 -2.541 1.00 0.00 C ATOM 0 HA PRO A 60 12.379 6.267 -4.140 1.00 0.00 H new ATOM 0 HB2 PRO A 60 13.786 7.651 -2.187 1.00 0.00 H new ATOM 0 HB3 PRO A 60 13.376 8.380 -3.728 1.00 0.00 H new ATOM 0 HG2 PRO A 60 12.121 8.849 -1.027 1.00 0.00 H new ATOM 0 HG3 PRO A 60 12.251 9.954 -2.382 1.00 0.00 H new ATOM 0 HD2 PRO A 60 9.899 8.534 -1.688 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.175 9.297 -3.241 1.00 0.00 H new ATOM 610 N ALA A 61 13.400 4.914 -2.181 1.00 0.00 N ATOM 611 CA ALA A 61 13.629 3.800 -1.217 1.00 0.00 C ATOM 612 C ALA A 61 14.010 4.372 0.153 1.00 0.00 C ATOM 613 O ALA A 61 14.501 5.480 0.244 1.00 0.00 O ATOM 614 CB ALA A 61 14.761 2.907 -1.729 1.00 0.00 C ATOM 0 H ALA A 61 14.168 5.093 -2.828 1.00 0.00 H new ATOM 0 HA ALA A 61 12.716 3.213 -1.121 1.00 0.00 H new ATOM 0 HB1 ALA A 61 14.929 2.092 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 61 14.489 2.496 -2.701 1.00 0.00 H new ATOM 0 HB3 ALA A 61 15.673 3.496 -1.827 1.00 0.00 H new ATOM 620 N PRO A 62 13.765 3.595 1.179 1.00 0.00 N ATOM 621 CA PRO A 62 13.168 2.250 1.053 1.00 0.00 C ATOM 622 C PRO A 62 11.658 2.346 0.805 1.00 0.00 C ATOM 623 O PRO A 62 10.956 1.354 0.787 1.00 0.00 O ATOM 624 CB PRO A 62 13.460 1.599 2.408 1.00 0.00 C ATOM 625 CG PRO A 62 13.690 2.759 3.407 1.00 0.00 C ATOM 626 CD PRO A 62 14.061 3.996 2.569 1.00 0.00 C ATOM 0 HA PRO A 62 13.572 1.682 0.215 1.00 0.00 H new ATOM 0 HB2 PRO A 62 12.627 0.972 2.726 1.00 0.00 H new ATOM 0 HB3 PRO A 62 14.339 0.956 2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 62 12.793 2.946 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 62 14.487 2.513 4.109 1.00 0.00 H new ATOM 0 HD2 PRO A 62 13.477 4.867 2.865 1.00 0.00 H new ATOM 0 HD3 PRO A 62 15.111 4.260 2.692 1.00 0.00 H new ATOM 634 N PHE A 63 11.158 3.533 0.603 1.00 0.00 N ATOM 635 CA PHE A 63 9.695 3.696 0.341 1.00 0.00 C ATOM 636 C PHE A 63 9.385 3.009 -0.984 1.00 0.00 C ATOM 637 O PHE A 63 10.278 2.787 -1.778 1.00 0.00 O ATOM 638 CB PHE A 63 9.349 5.187 0.210 1.00 0.00 C ATOM 639 CG PHE A 63 10.318 6.000 1.028 1.00 0.00 C ATOM 640 CD1 PHE A 63 10.533 5.660 2.356 1.00 0.00 C ATOM 641 CD2 PHE A 63 11.011 7.072 0.456 1.00 0.00 C ATOM 642 CE1 PHE A 63 11.437 6.392 3.129 1.00 0.00 C ATOM 643 CE2 PHE A 63 11.920 7.806 1.226 1.00 0.00 C ATOM 644 CZ PHE A 63 12.132 7.467 2.566 1.00 0.00 C ATOM 0 H PHE A 63 11.697 4.399 0.607 1.00 0.00 H new ATOM 0 HA PHE A 63 9.118 3.265 1.159 1.00 0.00 H new ATOM 0 HB2 PHE A 63 9.394 5.491 -0.836 1.00 0.00 H new ATOM 0 HB3 PHE A 63 8.329 5.366 0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 63 10.000 4.828 2.793 1.00 0.00 H new ATOM 0 HD2 PHE A 63 10.845 7.333 -0.579 1.00 0.00 H new ATOM 0 HE1 PHE A 63 11.600 6.127 4.163 1.00 0.00 H new ATOM 0 HE2 PHE A 63 12.457 8.633 0.786 1.00 0.00 H new ATOM 0 HZ PHE A 63 12.830 8.034 3.164 1.00 0.00 H new ATOM 654 N GLY A 64 8.151 2.691 -1.281 1.00 0.00 N ATOM 655 CA GLY A 64 7.929 2.055 -2.630 1.00 0.00 C ATOM 656 C GLY A 64 6.867 0.945 -2.629 1.00 0.00 C ATOM 657 O GLY A 64 6.130 0.769 -1.692 1.00 0.00 O ATOM 0 H GLY A 64 7.328 2.829 -0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 64 7.633 2.827 -3.340 1.00 0.00 H new ATOM 0 HA3 GLY A 64 8.873 1.641 -2.985 1.00 0.00 H new