USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 432 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 18 TYR OH : rot 180:sc= 0.594 USER MOD Set 1.2: A 53 THR OG1 : rot -116:sc= 1.98 USER MOD Set 2.1: A 14 GLN : amide:sc= 0.118 K(o=-0.74,f=-3.9) USER MOD Set 2.2: A 19 THR OG1 : rot 1:sc= -0.855 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 92:sc= 1.16 USER MOD Single : A 22 HIS : no HD1:sc= 0.337 K(o=0.34,f=-3.7!) USER MOD Single : A 23 ASN : amide:sc= -3.56 K(o=-3.6,f=-12!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0731 USER MOD Single : A 35 TYR OH : rot 130:sc= -3.98! USER MOD Single : A 36 THR OG1 : rot 54:sc= -1.33! USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= -0.237 X(o=-0.24,f=-0.4) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -43:sc= 0.7 USER MOD Single : A 68 HIS : no HD1:sc= 0.432 K(o=0.43,f=-1.4) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.669 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 3.929 6.940 7.415 1.00 10.00 N ATOM 46 CA PRO A 5 3.871 5.492 7.247 1.00 10.00 C ATOM 47 C PRO A 5 5.094 4.951 6.509 1.00 10.00 C ATOM 48 O PRO A 5 5.670 5.633 5.658 1.00 10.00 O ATOM 49 CB PRO A 5 2.612 5.324 6.403 1.00 10.00 C ATOM 50 CG PRO A 5 2.557 6.545 5.541 1.00 10.00 C ATOM 51 CD PRO A 5 3.303 7.638 6.277 1.00 10.00 C ATOM 0 HA PRO A 5 3.856 4.950 8.193 1.00 10.00 H new ATOM 0 HB2 PRO A 5 2.659 4.417 5.800 1.00 10.00 H new ATOM 0 HB3 PRO A 5 1.724 5.244 7.030 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.013 6.353 4.570 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.524 6.840 5.355 1.00 10.00 H new ATOM 0 HD2 PRO A 5 4.050 8.111 5.639 1.00 10.00 H new ATOM 0 HD3 PRO A 5 2.628 8.425 6.614 1.00 10.00 H new ATOM 59 N VAL A 6 5.481 3.724 6.862 1.00 10.00 N ATOM 60 CA VAL A 6 6.586 2.996 6.221 1.00 10.00 C ATOM 61 C VAL A 6 7.865 3.852 6.107 1.00 10.00 C ATOM 62 O VAL A 6 8.148 4.687 6.963 1.00 10.00 O ATOM 63 CB VAL A 6 6.169 2.420 4.826 1.00 10.00 C ATOM 64 CG1 VAL A 6 4.812 1.786 4.889 1.00 10.00 C ATOM 65 CG2 VAL A 6 6.196 3.450 3.726 1.00 10.00 C ATOM 0 H VAL A 6 5.032 3.198 7.611 1.00 10.00 H new ATOM 0 HA VAL A 6 6.819 2.155 6.873 1.00 10.00 H new ATOM 0 HB VAL A 6 6.916 1.664 4.582 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.547 1.394 3.907 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.824 0.971 5.613 1.00 10.00 H new ATOM 0 HG13 VAL A 6 4.076 2.531 5.193 1.00 10.00 H new ATOM 0 HG21 VAL A 6 5.897 2.986 2.786 1.00 10.00 H new ATOM 0 HG22 VAL A 6 5.506 4.258 3.968 1.00 10.00 H new ATOM 0 HG23 VAL A 6 7.205 3.851 3.628 1.00 10.00 H new ATOM 75 N ALA A 7 8.634 3.594 5.052 1.00 10.00 N ATOM 76 CA ALA A 7 9.899 4.268 4.756 1.00 10.00 C ATOM 77 C ALA A 7 9.789 5.796 4.589 1.00 10.00 C ATOM 78 O ALA A 7 10.788 6.444 4.277 1.00 10.00 O ATOM 79 CB ALA A 7 10.465 3.660 3.479 1.00 10.00 C ATOM 0 H ALA A 7 8.388 2.889 4.357 1.00 10.00 H new ATOM 0 HA ALA A 7 10.551 4.116 5.616 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.410 4.144 3.233 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.632 2.593 3.627 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.759 3.807 2.662 1.00 10.00 H new ATOM 85 N GLU A 8 8.583 6.356 4.753 1.00 10.00 N ATOM 86 CA GLU A 8 8.329 7.804 4.596 1.00 10.00 C ATOM 87 C GLU A 8 8.381 8.248 3.132 1.00 10.00 C ATOM 88 O GLU A 8 7.653 9.148 2.722 1.00 10.00 O ATOM 89 CB GLU A 8 9.320 8.652 5.406 1.00 10.00 C ATOM 90 CG GLU A 8 9.197 8.521 6.910 1.00 10.00 C ATOM 91 CD GLU A 8 10.108 9.491 7.635 1.00 10.00 C ATOM 92 OE1 GLU A 8 11.344 9.344 7.529 1.00 10.00 O ATOM 93 OE2 GLU A 8 9.599 10.423 8.293 1.00 10.00 O ATOM 0 H GLU A 8 7.750 5.821 4.999 1.00 10.00 H new ATOM 0 HA GLU A 8 7.321 7.966 4.978 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.333 8.376 5.114 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.184 9.699 5.136 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.164 8.701 7.207 1.00 10.00 H new ATOM 0 HG3 GLU A 8 9.441 7.501 7.207 1.00 10.00 H new ATOM 100 N CYS A 9 9.242 7.617 2.346 1.00 10.00 N ATOM 101 CA CYS A 9 9.475 8.040 0.974 1.00 10.00 C ATOM 102 C CYS A 9 8.344 7.601 0.058 1.00 10.00 C ATOM 103 O CYS A 9 8.255 8.045 -1.083 1.00 10.00 O ATOM 104 CB CYS A 9 10.774 7.433 0.458 1.00 10.00 C ATOM 105 SG CYS A 9 12.180 7.524 1.608 1.00 10.00 S ATOM 0 H CYS A 9 9.792 6.808 2.637 1.00 10.00 H new ATOM 0 HA CYS A 9 9.533 9.128 0.972 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.595 6.387 0.210 1.00 10.00 H new ATOM 0 HB3 CYS A 9 11.049 7.937 -0.468 1.00 10.00 H new ATOM 110 N VAL A 10 7.498 6.710 0.548 1.00 10.00 N ATOM 111 CA VAL A 10 6.412 6.180 -0.259 1.00 10.00 C ATOM 112 C VAL A 10 5.128 6.934 0.076 1.00 10.00 C ATOM 113 O VAL A 10 4.903 7.309 1.230 1.00 10.00 O ATOM 114 CB VAL A 10 6.241 4.645 -0.063 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.413 4.064 0.708 1.00 10.00 C ATOM 116 CG2 VAL A 10 4.920 4.290 0.611 1.00 10.00 C ATOM 0 H VAL A 10 7.542 6.340 1.497 1.00 10.00 H new ATOM 0 HA VAL A 10 6.650 6.329 -1.312 1.00 10.00 H new ATOM 0 HB VAL A 10 6.222 4.198 -1.057 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.271 2.991 0.832 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.336 4.246 0.158 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.475 4.538 1.688 1.00 10.00 H new ATOM 0 HG21 VAL A 10 4.849 3.208 0.725 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.874 4.762 1.592 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.092 4.646 -0.002 1.00 10.00 H new ATOM 126 N GLU A 11 4.297 7.167 -0.924 1.00 10.00 N ATOM 127 CA GLU A 11 3.102 7.965 -0.738 1.00 10.00 C ATOM 128 C GLU A 11 1.911 7.324 -1.439 1.00 10.00 C ATOM 129 O GLU A 11 1.888 7.240 -2.664 1.00 10.00 O ATOM 130 CB GLU A 11 3.327 9.378 -1.286 1.00 10.00 C ATOM 131 CG GLU A 11 2.060 10.210 -1.357 1.00 10.00 C ATOM 132 CD GLU A 11 2.280 11.555 -2.017 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.439 11.597 -3.256 1.00 10.00 O ATOM 134 OE2 GLU A 11 2.316 12.572 -1.295 1.00 10.00 O ATOM 0 H GLU A 11 4.429 6.815 -1.872 1.00 10.00 H new ATOM 0 HA GLU A 11 2.888 8.021 0.329 1.00 10.00 H new ATOM 0 HB2 GLU A 11 4.054 9.891 -0.657 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.762 9.307 -2.283 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.299 9.659 -1.910 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.674 10.363 -0.349 1.00 10.00 H new ATOM 141 N TYR A 12 0.944 6.837 -0.674 1.00 10.00 N ATOM 142 CA TYR A 12 -0.265 6.297 -1.280 1.00 10.00 C ATOM 143 C TYR A 12 -1.339 7.357 -1.485 1.00 10.00 C ATOM 144 O TYR A 12 -1.327 8.420 -0.866 1.00 10.00 O ATOM 145 CB TYR A 12 -0.846 5.098 -0.510 1.00 10.00 C ATOM 146 CG TYR A 12 -1.276 5.325 0.939 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.440 6.626 1.403 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.506 4.286 1.839 1.00 10.00 C ATOM 149 CE1 TYR A 12 -1.821 6.889 2.701 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.888 4.542 3.145 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.078 5.634 3.593 1.00 10.00 C ATOM 152 OH TYR A 12 -2.429 6.100 4.868 1.00 10.00 O ATOM 0 H TYR A 12 0.970 6.804 0.345 1.00 10.00 H new ATOM 0 HA TYR A 12 0.051 5.937 -2.259 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.711 4.732 -1.063 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.102 4.302 -0.518 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.264 7.451 0.729 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.384 3.264 1.512 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -1.934 7.896 3.076 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.024 3.697 3.804 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.600 5.337 5.459 1.00 10.00 H new ATOM 162 N PHE A 13 -2.255 7.034 -2.370 1.00 10.00 N ATOM 163 CA PHE A 13 -3.435 7.829 -2.606 1.00 10.00 C ATOM 164 C PHE A 13 -4.571 6.851 -2.870 1.00 10.00 C ATOM 165 O PHE A 13 -4.338 5.641 -2.928 1.00 10.00 O ATOM 166 CB PHE A 13 -3.214 8.781 -3.793 1.00 10.00 C ATOM 167 CG PHE A 13 -4.227 9.887 -3.901 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.134 11.002 -3.089 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.264 9.812 -4.817 1.00 10.00 C ATOM 170 CE1 PHE A 13 -5.059 12.022 -3.184 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.193 10.829 -4.919 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.089 11.936 -4.100 1.00 10.00 C ATOM 0 H PHE A 13 -2.199 6.199 -2.954 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.671 8.459 -1.749 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.221 9.222 -3.709 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.228 8.201 -4.716 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -3.329 11.076 -2.373 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -5.347 8.948 -5.459 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -4.977 12.887 -2.542 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.997 10.759 -5.636 1.00 10.00 H new ATOM 0 HZ PHE A 13 -6.813 12.734 -4.176 1.00 10.00 H new ATOM 182 N GLN A 14 -5.787 7.337 -2.995 1.00 10.00 N ATOM 183 CA GLN A 14 -6.911 6.450 -3.221 1.00 10.00 C ATOM 184 C GLN A 14 -7.587 6.773 -4.545 1.00 10.00 C ATOM 185 O GLN A 14 -8.329 7.746 -4.660 1.00 10.00 O ATOM 186 CB GLN A 14 -7.909 6.547 -2.066 1.00 10.00 C ATOM 187 CG GLN A 14 -7.310 6.224 -0.708 1.00 10.00 C ATOM 188 CD GLN A 14 -7.033 4.749 -0.537 1.00 10.00 C ATOM 189 OE1 GLN A 14 -7.712 3.908 -1.127 1.00 10.00 O ATOM 190 NE2 GLN A 14 -6.036 4.423 0.261 1.00 10.00 N ATOM 0 H GLN A 14 -6.023 8.328 -2.945 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.540 5.426 -3.268 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.323 7.555 -2.040 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -8.739 5.867 -2.257 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -6.382 6.782 -0.581 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -7.992 6.556 0.075 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -5.499 5.152 0.730 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -5.801 3.441 0.409 1.00 10.00 H new ATOM 199 N SER A 15 -7.329 5.947 -5.545 1.00 10.00 N ATOM 200 CA SER A 15 -7.876 6.161 -6.872 1.00 10.00 C ATOM 201 C SER A 15 -9.021 5.182 -7.129 1.00 10.00 C ATOM 202 O SER A 15 -9.017 4.450 -8.119 1.00 10.00 O ATOM 203 CB SER A 15 -6.767 6.001 -7.918 1.00 10.00 C ATOM 204 OG SER A 15 -5.696 6.908 -7.666 1.00 10.00 O ATOM 0 H SER A 15 -6.741 5.118 -5.461 1.00 10.00 H new ATOM 0 HA SER A 15 -8.274 7.173 -6.944 1.00 10.00 H new ATOM 0 HB2 SER A 15 -6.393 4.977 -7.904 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.173 6.178 -8.914 1.00 10.00 H new ATOM 0 HG SER A 15 -5.023 6.471 -7.104 1.00 10.00 H new ATOM 210 N TRP A 16 -9.998 5.186 -6.218 1.00 10.00 N ATOM 211 CA TRP A 16 -11.153 4.281 -6.279 1.00 10.00 C ATOM 212 C TRP A 16 -10.721 2.815 -6.225 1.00 10.00 C ATOM 213 O TRP A 16 -10.481 2.191 -7.258 1.00 10.00 O ATOM 214 CB TRP A 16 -12.007 4.531 -7.532 1.00 10.00 C ATOM 215 CG TRP A 16 -12.734 5.842 -7.513 1.00 10.00 C ATOM 216 CD1 TRP A 16 -13.867 6.137 -6.811 1.00 10.00 C ATOM 217 CD2 TRP A 16 -12.391 7.026 -8.239 1.00 10.00 C ATOM 218 NE1 TRP A 16 -14.245 7.435 -7.049 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.357 8.002 -7.924 1.00 10.00 C ATOM 220 CE3 TRP A 16 -11.362 7.360 -9.123 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -13.322 9.284 -8.461 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -11.329 8.634 -9.655 1.00 10.00 C ATOM 223 CH2 TRP A 16 -12.304 9.582 -9.323 1.00 10.00 C ATOM 0 H TRP A 16 -10.012 5.816 -5.416 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.763 4.495 -5.401 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -11.365 4.494 -8.412 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.733 3.724 -7.633 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -14.390 5.449 -6.163 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -15.055 7.901 -6.641 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -10.606 6.635 -9.386 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -14.072 10.018 -8.206 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -10.538 8.903 -10.339 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -12.251 10.570 -9.757 1.00 10.00 H new ATOM 234 N ARG A 17 -10.614 2.278 -5.006 1.00 10.00 N ATOM 235 CA ARG A 17 -10.243 0.871 -4.791 1.00 10.00 C ATOM 236 C ARG A 17 -8.816 0.579 -5.294 1.00 10.00 C ATOM 237 O ARG A 17 -8.389 -0.570 -5.388 1.00 10.00 O ATOM 238 CB ARG A 17 -11.280 -0.047 -5.463 1.00 10.00 C ATOM 239 CG ARG A 17 -11.056 -1.530 -5.220 1.00 10.00 C ATOM 240 CD ARG A 17 -12.129 -2.372 -5.884 1.00 10.00 C ATOM 241 NE ARG A 17 -11.740 -3.777 -5.966 1.00 10.00 N ATOM 242 CZ ARG A 17 -12.598 -4.790 -6.044 1.00 10.00 C ATOM 243 NH1 ARG A 17 -13.907 -4.573 -5.971 1.00 10.00 N ATOM 244 NH2 ARG A 17 -12.144 -6.031 -6.167 1.00 10.00 N ATOM 0 H ARG A 17 -10.780 2.799 -4.145 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.243 0.670 -3.720 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -12.273 0.222 -5.103 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -11.270 0.138 -6.537 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -10.077 -1.818 -5.603 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -11.049 -1.727 -4.148 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -13.059 -2.284 -5.323 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -12.324 -1.989 -6.886 1.00 10.00 H new ATOM 0 HE ARG A 17 -10.744 -3.996 -5.963 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -14.261 -3.623 -5.854 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -14.558 -5.356 -6.032 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -11.140 -6.206 -6.201 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -12.799 -6.810 -6.227 1.00 10.00 H new ATOM 258 N TYR A 18 -8.060 1.638 -5.545 1.00 10.00 N ATOM 259 CA TYR A 18 -6.700 1.534 -6.038 1.00 10.00 C ATOM 260 C TYR A 18 -5.829 2.420 -5.179 1.00 10.00 C ATOM 261 O TYR A 18 -5.787 3.631 -5.374 1.00 10.00 O ATOM 262 CB TYR A 18 -6.622 2.005 -7.496 1.00 10.00 C ATOM 263 CG TYR A 18 -5.501 1.399 -8.330 1.00 10.00 C ATOM 264 CD1 TYR A 18 -4.177 1.723 -8.044 1.00 10.00 C ATOM 265 CD2 TYR A 18 -5.741 0.511 -9.386 1.00 10.00 C ATOM 266 CE1 TYR A 18 -3.135 1.193 -8.776 1.00 10.00 C ATOM 267 CE2 TYR A 18 -4.698 -0.014 -10.115 1.00 10.00 C ATOM 268 CZ TYR A 18 -3.504 0.256 -9.894 1.00 10.00 C ATOM 269 OH TYR A 18 -2.372 -0.202 -10.549 1.00 10.00 O ATOM 0 H TYR A 18 -8.378 2.598 -5.411 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.367 0.497 -5.993 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.572 1.781 -7.981 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.508 3.089 -7.502 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.962 2.403 -7.233 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -6.756 0.235 -9.631 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -2.106 1.438 -8.558 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -4.928 -0.696 -10.921 1.00 10.00 H new ATOM 0 HH TYR A 18 -2.635 -0.810 -11.271 1.00 10.00 H new ATOM 279 N THR A 19 -5.206 1.837 -4.187 1.00 10.00 N ATOM 280 CA THR A 19 -4.310 2.571 -3.345 1.00 10.00 C ATOM 281 C THR A 19 -2.925 2.585 -3.962 1.00 10.00 C ATOM 282 O THR A 19 -2.177 1.608 -3.880 1.00 10.00 O ATOM 283 CB THR A 19 -4.302 1.959 -1.945 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.602 2.100 -1.375 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.281 2.611 -1.038 1.00 10.00 C ATOM 0 H THR A 19 -5.307 0.851 -3.946 1.00 10.00 H new ATOM 0 HA THR A 19 -4.645 3.604 -3.255 1.00 10.00 H new ATOM 0 HB THR A 19 -4.029 0.908 -2.038 1.00 10.00 H new ATOM 0 HG1 THR A 19 -6.195 2.541 -2.018 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.315 2.141 -0.055 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.285 2.490 -1.464 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.507 3.673 -0.940 1.00 10.00 H new ATOM 293 N ASP A 20 -2.636 3.679 -4.649 1.00 10.00 N ATOM 294 CA ASP A 20 -1.365 3.871 -5.317 1.00 10.00 C ATOM 295 C ASP A 20 -0.312 4.384 -4.359 1.00 10.00 C ATOM 296 O ASP A 20 -0.354 5.532 -3.947 1.00 10.00 O ATOM 297 CB ASP A 20 -1.512 4.851 -6.487 1.00 10.00 C ATOM 298 CG ASP A 20 -2.360 6.075 -6.169 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.602 5.941 -6.133 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.787 7.163 -5.930 1.00 10.00 O ATOM 0 H ASP A 20 -3.282 4.461 -4.757 1.00 10.00 H new ATOM 0 HA ASP A 20 -1.047 2.900 -5.697 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.521 5.180 -6.798 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.954 4.326 -7.334 1.00 10.00 H new ATOM 305 N VAL A 21 0.642 3.538 -4.011 1.00 10.00 N ATOM 306 CA VAL A 21 1.747 3.975 -3.181 1.00 10.00 C ATOM 307 C VAL A 21 2.955 4.219 -4.056 1.00 10.00 C ATOM 308 O VAL A 21 3.554 3.302 -4.618 1.00 10.00 O ATOM 309 CB VAL A 21 2.049 3.029 -1.976 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.173 1.796 -1.998 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.517 2.638 -1.879 1.00 10.00 C ATOM 0 H VAL A 21 0.673 2.557 -4.287 1.00 10.00 H new ATOM 0 HA VAL A 21 1.458 4.912 -2.704 1.00 10.00 H new ATOM 0 HB VAL A 21 1.812 3.606 -1.082 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.414 1.163 -1.144 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.126 2.093 -1.946 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.348 1.242 -2.920 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.663 1.980 -1.022 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.816 2.119 -2.790 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.125 3.534 -1.756 1.00 10.00 H new ATOM 321 N HIS A 22 3.225 5.494 -4.242 1.00 10.00 N ATOM 322 CA HIS A 22 4.323 5.942 -5.057 1.00 10.00 C ATOM 323 C HIS A 22 5.503 6.303 -4.182 1.00 10.00 C ATOM 324 O HIS A 22 5.462 7.290 -3.455 1.00 10.00 O ATOM 325 CB HIS A 22 3.919 7.142 -5.945 1.00 10.00 C ATOM 326 CG HIS A 22 2.614 7.807 -5.593 1.00 10.00 C ATOM 327 ND1 HIS A 22 2.513 9.072 -5.046 1.00 10.00 N ATOM 328 CD2 HIS A 22 1.344 7.376 -5.763 1.00 10.00 C ATOM 329 CE1 HIS A 22 1.233 9.382 -4.899 1.00 10.00 C ATOM 330 NE2 HIS A 22 0.511 8.367 -5.328 1.00 10.00 N ATOM 0 H HIS A 22 2.682 6.251 -3.827 1.00 10.00 H new ATOM 0 HA HIS A 22 4.607 5.125 -5.720 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.711 7.889 -5.896 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.865 6.803 -6.979 1.00 10.00 H new ATOM 0 HD2 HIS A 22 1.043 6.422 -6.169 1.00 10.00 H new ATOM 0 HE1 HIS A 22 0.848 10.307 -4.497 1.00 10.00 H new ATOM 0 HE2 HIS A 22 -0.508 8.328 -5.334 1.00 10.00 H new ATOM 339 N ASN A 23 6.538 5.482 -4.236 1.00 10.00 N ATOM 340 CA ASN A 23 7.759 5.748 -3.492 1.00 10.00 C ATOM 341 C ASN A 23 8.594 6.774 -4.257 1.00 10.00 C ATOM 342 O ASN A 23 8.420 6.935 -5.463 1.00 10.00 O ATOM 343 CB ASN A 23 8.567 4.455 -3.273 1.00 10.00 C ATOM 344 CG ASN A 23 9.967 4.691 -2.709 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.174 5.542 -1.850 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.945 3.948 -3.212 1.00 10.00 N ATOM 0 H ASN A 23 6.558 4.624 -4.788 1.00 10.00 H new ATOM 0 HA ASN A 23 7.498 6.144 -2.511 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.017 3.804 -2.593 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.652 3.926 -4.222 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.903 4.076 -2.885 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.739 3.249 -3.925 1.00 10.00 H new ATOM 353 N GLY A 24 9.472 7.483 -3.563 1.00 10.00 N ATOM 354 CA GLY A 24 10.365 8.411 -4.228 1.00 10.00 C ATOM 355 C GLY A 24 11.768 8.398 -3.655 1.00 10.00 C ATOM 356 O GLY A 24 12.558 9.299 -3.929 1.00 10.00 O ATOM 0 H GLY A 24 9.583 7.433 -2.550 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.410 8.166 -5.289 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.956 9.418 -4.150 1.00 10.00 H new ATOM 360 N CYS A 25 12.084 7.394 -2.846 1.00 10.00 N ATOM 361 CA CYS A 25 13.444 7.222 -2.363 1.00 10.00 C ATOM 362 C CYS A 25 14.256 6.448 -3.379 1.00 10.00 C ATOM 363 O CYS A 25 13.700 5.723 -4.203 1.00 10.00 O ATOM 364 CB CYS A 25 13.489 6.534 -0.992 1.00 10.00 C ATOM 365 SG CYS A 25 13.793 7.701 0.388 1.00 10.00 S ATOM 0 H CYS A 25 11.421 6.693 -2.514 1.00 10.00 H new ATOM 0 HA CYS A 25 13.880 8.213 -2.233 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.545 6.016 -0.821 1.00 10.00 H new ATOM 0 HB3 CYS A 25 14.272 5.776 -0.998 1.00 10.00 H new ATOM 370 N ALA A 26 15.564 6.616 -3.322 1.00 10.00 N ATOM 371 CA ALA A 26 16.466 5.999 -4.286 1.00 10.00 C ATOM 372 C ALA A 26 16.627 4.504 -4.042 1.00 10.00 C ATOM 373 O ALA A 26 17.234 3.801 -4.848 1.00 10.00 O ATOM 374 CB ALA A 26 17.821 6.690 -4.260 1.00 10.00 C ATOM 0 H ALA A 26 16.032 7.180 -2.612 1.00 10.00 H new ATOM 0 HA ALA A 26 16.022 6.121 -5.274 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.484 6.218 -4.985 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.697 7.743 -4.513 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.254 6.605 -3.263 1.00 10.00 H new ATOM 380 N ASP A 27 16.099 4.017 -2.932 1.00 10.00 N ATOM 381 CA ASP A 27 16.227 2.614 -2.588 1.00 10.00 C ATOM 382 C ASP A 27 14.871 1.918 -2.543 1.00 10.00 C ATOM 383 O ASP A 27 13.828 2.544 -2.328 1.00 10.00 O ATOM 384 CB ASP A 27 16.942 2.455 -1.243 1.00 10.00 C ATOM 385 CG ASP A 27 16.146 3.008 -0.070 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.644 4.150 -0.168 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.061 2.321 0.972 1.00 10.00 O ATOM 0 H ASP A 27 15.578 4.574 -2.255 1.00 10.00 H new ATOM 0 HA ASP A 27 16.822 2.140 -3.369 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.145 1.398 -1.070 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.906 2.961 -1.290 1.00 10.00 H new ATOM 392 N ALA A 28 14.907 0.619 -2.799 1.00 10.00 N ATOM 393 CA ALA A 28 13.733 -0.236 -2.708 1.00 10.00 C ATOM 394 C ALA A 28 13.329 -0.422 -1.255 1.00 10.00 C ATOM 395 O ALA A 28 14.144 -0.834 -0.432 1.00 10.00 O ATOM 396 CB ALA A 28 14.016 -1.591 -3.346 1.00 10.00 C ATOM 0 H ALA A 28 15.755 0.126 -3.077 1.00 10.00 H new ATOM 0 HA ALA A 28 12.913 0.242 -3.244 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.129 -2.221 -3.271 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.275 -1.452 -4.396 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.847 -2.071 -2.828 1.00 10.00 H new ATOM 402 N VAL A 29 12.084 -0.119 -0.936 1.00 10.00 N ATOM 403 CA VAL A 29 11.606 -0.294 0.430 1.00 10.00 C ATOM 404 C VAL A 29 10.382 -1.180 0.484 1.00 10.00 C ATOM 405 O VAL A 29 9.470 -1.048 -0.321 1.00 10.00 O ATOM 406 CB VAL A 29 11.286 1.040 1.131 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.532 1.900 1.249 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.194 1.805 0.401 1.00 10.00 C ATOM 0 H VAL A 29 11.392 0.245 -1.591 1.00 10.00 H new ATOM 0 HA VAL A 29 12.429 -0.771 0.963 1.00 10.00 H new ATOM 0 HB VAL A 29 10.925 0.802 2.131 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.282 2.837 1.747 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.286 1.370 1.831 1.00 10.00 H new ATOM 0 HG13 VAL A 29 12.924 2.112 0.254 1.00 10.00 H new ATOM 0 HG21 VAL A 29 9.994 2.741 0.923 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.519 2.020 -0.617 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.285 1.204 0.373 1.00 10.00 H new ATOM 418 N SER A 30 10.359 -2.070 1.449 1.00 10.00 N ATOM 419 CA SER A 30 9.257 -2.989 1.605 1.00 10.00 C ATOM 420 C SER A 30 8.163 -2.339 2.418 1.00 10.00 C ATOM 421 O SER A 30 8.389 -1.881 3.535 1.00 10.00 O ATOM 422 CB SER A 30 9.760 -4.251 2.282 1.00 10.00 C ATOM 423 OG SER A 30 11.000 -4.659 1.727 1.00 10.00 O ATOM 0 H SER A 30 11.099 -2.177 2.143 1.00 10.00 H new ATOM 0 HA SER A 30 8.845 -3.251 0.630 1.00 10.00 H new ATOM 0 HB2 SER A 30 9.875 -4.074 3.351 1.00 10.00 H new ATOM 0 HB3 SER A 30 9.025 -5.048 2.168 1.00 10.00 H new ATOM 0 HG SER A 30 11.308 -5.473 2.178 1.00 10.00 H new ATOM 429 N VAL A 31 6.985 -2.259 1.830 1.00 10.00 N ATOM 430 CA VAL A 31 5.859 -1.659 2.496 1.00 10.00 C ATOM 431 C VAL A 31 4.704 -2.649 2.577 1.00 10.00 C ATOM 432 O VAL A 31 4.545 -3.516 1.725 1.00 10.00 O ATOM 433 CB VAL A 31 5.408 -0.352 1.788 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.598 0.382 1.183 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.336 -0.613 0.729 1.00 10.00 C ATOM 0 H VAL A 31 6.789 -2.604 0.891 1.00 10.00 H new ATOM 0 HA VAL A 31 6.170 -1.396 3.507 1.00 10.00 H new ATOM 0 HB VAL A 31 4.962 0.286 2.551 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.253 1.293 0.694 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.306 0.639 1.971 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.087 -0.260 0.451 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.051 0.329 0.260 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.730 -1.291 -0.028 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.462 -1.063 1.199 1.00 10.00 H new ATOM 445 N THR A 32 3.941 -2.528 3.633 1.00 10.00 N ATOM 446 CA THR A 32 2.756 -3.329 3.846 1.00 10.00 C ATOM 447 C THR A 32 1.579 -2.407 4.134 1.00 10.00 C ATOM 448 O THR A 32 1.774 -1.253 4.506 1.00 10.00 O ATOM 449 CB THR A 32 2.945 -4.351 5.005 1.00 10.00 C ATOM 450 OG1 THR A 32 1.728 -4.513 5.738 1.00 10.00 O ATOM 451 CG2 THR A 32 4.055 -3.953 5.961 1.00 10.00 C ATOM 0 H THR A 32 4.126 -1.861 4.382 1.00 10.00 H new ATOM 0 HA THR A 32 2.563 -3.907 2.942 1.00 10.00 H new ATOM 0 HB THR A 32 3.228 -5.295 4.539 1.00 10.00 H new ATOM 0 HG1 THR A 32 1.865 -5.160 6.461 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.142 -4.701 6.749 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.997 -3.887 5.417 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.823 -2.985 6.404 1.00 10.00 H new ATOM 459 N VAL A 33 0.363 -2.895 3.961 1.00 10.00 N ATOM 460 CA VAL A 33 -0.805 -2.058 4.142 1.00 10.00 C ATOM 461 C VAL A 33 -1.841 -2.739 5.007 1.00 10.00 C ATOM 462 O VAL A 33 -2.195 -3.901 4.797 1.00 10.00 O ATOM 463 CB VAL A 33 -1.455 -1.635 2.815 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.210 -0.166 2.551 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.918 -2.457 1.670 1.00 10.00 C ATOM 0 H VAL A 33 0.162 -3.860 3.697 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.444 -1.158 4.639 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.528 -1.807 2.895 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.677 0.117 1.608 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.639 0.426 3.360 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.137 0.020 2.495 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.392 -2.140 0.741 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.160 -2.315 1.594 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.133 -3.511 1.846 1.00 10.00 H new ATOM 475 N GLU A 34 -2.324 -1.992 5.969 1.00 10.00 N ATOM 476 CA GLU A 34 -3.268 -2.488 6.931 1.00 10.00 C ATOM 477 C GLU A 34 -4.652 -1.959 6.569 1.00 10.00 C ATOM 478 O GLU A 34 -4.904 -0.751 6.641 1.00 10.00 O ATOM 479 CB GLU A 34 -2.807 -2.023 8.312 1.00 10.00 C ATOM 480 CG GLU A 34 -3.578 -2.599 9.480 1.00 10.00 C ATOM 481 CD GLU A 34 -2.899 -2.297 10.802 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.628 -1.113 11.082 1.00 10.00 O ATOM 483 OE2 GLU A 34 -2.655 -3.243 11.587 1.00 10.00 O ATOM 0 H GLU A 34 -2.068 -1.014 6.105 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.324 -3.577 6.935 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -1.754 -2.280 8.431 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -2.876 -0.936 8.353 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -4.588 -2.189 9.487 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -3.673 -3.678 9.357 1.00 10.00 H new ATOM 490 N TYR A 35 -5.522 -2.856 6.104 1.00 10.00 N ATOM 491 CA TYR A 35 -6.850 -2.467 5.642 1.00 10.00 C ATOM 492 C TYR A 35 -7.863 -2.491 6.765 1.00 10.00 C ATOM 493 O TYR A 35 -7.627 -3.048 7.830 1.00 10.00 O ATOM 494 CB TYR A 35 -7.371 -3.387 4.529 1.00 10.00 C ATOM 495 CG TYR A 35 -6.413 -3.611 3.389 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.411 -4.561 3.487 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.501 -2.865 2.224 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.520 -4.760 2.456 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.617 -3.061 1.185 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.673 -4.034 1.276 1.00 10.00 C ATOM 501 OH TYR A 35 -3.740 -4.213 0.286 1.00 10.00 O ATOM 0 H TYR A 35 -5.329 -3.855 6.038 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.736 -1.453 5.258 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.625 -4.353 4.966 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.294 -2.965 4.131 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.327 -5.155 4.385 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.275 -2.118 2.129 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.713 -5.470 2.560 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.674 -2.443 0.301 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.195 -4.390 -0.564 1.00 10.00 H new ATOM 511 N THR A 36 -8.993 -1.866 6.489 1.00 10.00 N ATOM 512 CA THR A 36 -10.178 -1.962 7.321 1.00 10.00 C ATOM 513 C THR A 36 -10.561 -3.428 7.585 1.00 10.00 C ATOM 514 O THR A 36 -11.121 -3.757 8.630 1.00 10.00 O ATOM 515 CB THR A 36 -11.336 -1.200 6.635 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.021 0.194 6.596 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.670 -1.405 7.340 1.00 10.00 C ATOM 0 H THR A 36 -9.115 -1.270 5.670 1.00 10.00 H new ATOM 0 HA THR A 36 -9.970 -1.510 8.291 1.00 10.00 H new ATOM 0 HB THR A 36 -11.443 -1.599 5.626 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.146 0.320 6.174 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.447 -0.848 6.817 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.922 -2.466 7.341 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.597 -1.048 8.367 1.00 10.00 H new ATOM 525 N HIS A 37 -10.245 -4.308 6.641 1.00 10.00 N ATOM 526 CA HIS A 37 -10.404 -5.744 6.853 1.00 10.00 C ATOM 527 C HIS A 37 -9.098 -6.466 6.560 1.00 10.00 C ATOM 528 O HIS A 37 -8.371 -6.843 7.471 1.00 10.00 O ATOM 529 CB HIS A 37 -11.531 -6.332 5.997 1.00 10.00 C ATOM 530 CG HIS A 37 -12.895 -6.143 6.578 1.00 10.00 C ATOM 531 ND1 HIS A 37 -13.435 -6.991 7.514 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.832 -5.196 6.346 1.00 10.00 C ATOM 533 CE1 HIS A 37 -14.646 -6.579 7.834 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.912 -5.490 7.138 1.00 10.00 N ATOM 0 H HIS A 37 -9.878 -4.054 5.724 1.00 10.00 H new ATOM 0 HA HIS A 37 -10.675 -5.890 7.899 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.501 -5.873 5.009 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.350 -7.398 5.859 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.746 -4.363 5.664 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -15.307 -7.052 8.545 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.779 -4.955 7.182 1.00 10.00 H new ATOM 543 N GLY A 38 -8.798 -6.640 5.283 1.00 10.00 N ATOM 544 CA GLY A 38 -7.568 -7.307 4.907 1.00 10.00 C ATOM 545 C GLY A 38 -7.743 -8.138 3.660 1.00 10.00 C ATOM 546 O GLY A 38 -7.905 -9.353 3.735 1.00 10.00 O ATOM 0 H GLY A 38 -9.380 -6.334 4.503 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.787 -6.565 4.743 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.235 -7.945 5.726 1.00 10.00 H new ATOM 550 N GLN A 39 -7.730 -7.478 2.508 1.00 10.00 N ATOM 551 CA GLN A 39 -7.898 -8.163 1.225 1.00 10.00 C ATOM 552 C GLN A 39 -6.625 -8.903 0.791 1.00 10.00 C ATOM 553 O GLN A 39 -6.460 -9.230 -0.386 1.00 10.00 O ATOM 554 CB GLN A 39 -8.335 -7.168 0.137 1.00 10.00 C ATOM 555 CG GLN A 39 -9.748 -6.626 0.310 1.00 10.00 C ATOM 556 CD GLN A 39 -10.786 -7.710 0.530 1.00 10.00 C ATOM 557 OE1 GLN A 39 -11.072 -8.085 1.667 1.00 10.00 O ATOM 558 NE2 GLN A 39 -11.362 -8.217 -0.549 1.00 10.00 N ATOM 0 H GLN A 39 -7.605 -6.469 2.432 1.00 10.00 H new ATOM 0 HA GLN A 39 -8.679 -8.912 1.360 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.637 -6.331 0.126 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -8.263 -7.656 -0.835 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.765 -5.940 1.157 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -10.018 -6.048 -0.574 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -11.098 -7.880 -1.475 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -12.070 -8.945 -0.455 1.00 10.00 H new ATOM 567 N TRP A 40 -5.753 -9.171 1.758 1.00 10.00 N ATOM 568 CA TRP A 40 -4.522 -9.934 1.553 1.00 10.00 C ATOM 569 C TRP A 40 -3.529 -9.177 0.662 1.00 10.00 C ATOM 570 O TRP A 40 -3.521 -9.341 -0.559 1.00 10.00 O ATOM 571 CB TRP A 40 -4.836 -11.319 0.958 1.00 10.00 C ATOM 572 CG TRP A 40 -3.758 -12.343 1.175 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.410 -12.129 1.218 1.00 10.00 C ATOM 574 CD2 TRP A 40 -3.949 -13.746 1.368 1.00 10.00 C ATOM 575 NE1 TRP A 40 -1.750 -13.316 1.431 1.00 10.00 N ATOM 576 CE2 TRP A 40 -2.674 -14.324 1.525 1.00 10.00 C ATOM 577 CE3 TRP A 40 -5.075 -14.574 1.424 1.00 10.00 C ATOM 578 CZ2 TRP A 40 -2.496 -15.692 1.733 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -4.895 -15.930 1.632 1.00 10.00 C ATOM 580 CH2 TRP A 40 -3.614 -16.477 1.784 1.00 10.00 C ATOM 0 H TRP A 40 -5.882 -8.861 2.721 1.00 10.00 H new ATOM 0 HA TRP A 40 -4.053 -10.070 2.527 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -5.764 -11.687 1.395 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -5.008 -11.211 -0.113 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -1.932 -11.168 1.102 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.739 -13.428 1.507 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -6.067 -14.162 1.307 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 -1.510 -16.116 1.850 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -5.757 -16.578 1.678 1.00 10.00 H new ATOM 0 HH2 TRP A 40 -3.508 -17.540 1.945 1.00 10.00 H new ATOM 591 N ALA A 41 -2.704 -8.333 1.286 1.00 10.00 N ATOM 592 CA ALA A 41 -1.619 -7.632 0.581 1.00 10.00 C ATOM 593 C ALA A 41 -0.656 -6.886 1.525 1.00 10.00 C ATOM 594 O ALA A 41 -0.029 -5.916 1.099 1.00 10.00 O ATOM 595 CB ALA A 41 -2.184 -6.623 -0.413 1.00 10.00 C ATOM 0 H ALA A 41 -2.764 -8.116 2.281 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.056 -8.412 0.068 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.364 -6.116 -0.923 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -2.802 -7.141 -1.146 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.790 -5.889 0.118 1.00 10.00 H new ATOM 601 N PRO A 42 -0.460 -7.310 2.795 1.00 10.00 N ATOM 602 CA PRO A 42 0.320 -6.539 3.745 1.00 10.00 C ATOM 603 C PRO A 42 1.810 -6.890 3.711 1.00 10.00 C ATOM 604 O PRO A 42 2.371 -7.278 4.733 1.00 10.00 O ATOM 605 CB PRO A 42 -0.307 -6.914 5.105 1.00 10.00 C ATOM 606 CG PRO A 42 -1.178 -8.113 4.842 1.00 10.00 C ATOM 607 CD PRO A 42 -0.914 -8.552 3.424 1.00 10.00 C ATOM 0 HA PRO A 42 0.289 -5.471 3.528 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.464 -7.145 5.840 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.892 -6.087 5.507 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -0.949 -8.916 5.543 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.230 -7.862 4.978 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -0.156 -9.334 3.374 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -1.811 -8.946 2.946 1.00 10.00 H new ATOM 615 N CYS A 43 2.423 -6.768 2.521 1.00 10.00 N ATOM 616 CA CYS A 43 3.888 -6.836 2.345 1.00 10.00 C ATOM 617 C CYS A 43 4.271 -6.854 0.861 1.00 10.00 C ATOM 618 O CYS A 43 3.940 -7.791 0.135 1.00 10.00 O ATOM 619 CB CYS A 43 4.510 -8.043 3.053 1.00 10.00 C ATOM 620 SG CYS A 43 5.249 -7.653 4.680 1.00 10.00 S ATOM 0 H CYS A 43 1.916 -6.619 1.649 1.00 10.00 H new ATOM 0 HA CYS A 43 4.290 -5.934 2.807 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.744 -8.807 3.187 1.00 10.00 H new ATOM 0 HB3 CYS A 43 5.279 -8.472 2.410 1.00 10.00 H new ATOM 625 N ARG A 44 4.948 -5.799 0.415 1.00 10.00 N ATOM 626 CA ARG A 44 5.441 -5.700 -0.952 1.00 10.00 C ATOM 627 C ARG A 44 6.599 -4.704 -0.995 1.00 10.00 C ATOM 628 O ARG A 44 6.490 -3.609 -0.447 1.00 10.00 O ATOM 629 CB ARG A 44 4.313 -5.227 -1.880 1.00 10.00 C ATOM 630 CG ARG A 44 4.250 -5.921 -3.239 1.00 10.00 C ATOM 631 CD ARG A 44 5.457 -5.615 -4.120 1.00 10.00 C ATOM 632 NE ARG A 44 6.426 -6.714 -4.127 1.00 10.00 N ATOM 633 CZ ARG A 44 7.480 -6.778 -4.953 1.00 10.00 C ATOM 634 NH1 ARG A 44 7.739 -5.786 -5.794 1.00 10.00 N ATOM 635 NH2 ARG A 44 8.291 -7.823 -4.918 1.00 10.00 N ATOM 0 H ARG A 44 5.169 -4.989 0.994 1.00 10.00 H new ATOM 0 HA ARG A 44 5.787 -6.678 -1.287 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.361 -5.374 -1.371 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.425 -4.155 -2.043 1.00 10.00 H new ATOM 0 HG2 ARG A 44 4.181 -6.998 -3.088 1.00 10.00 H new ATOM 0 HG3 ARG A 44 3.342 -5.613 -3.757 1.00 10.00 H new ATOM 0 HD2 ARG A 44 5.122 -5.421 -5.139 1.00 10.00 H new ATOM 0 HD3 ARG A 44 5.943 -4.706 -3.766 1.00 10.00 H new ATOM 0 HE ARG A 44 6.290 -7.477 -3.463 1.00 10.00 H new ATOM 0 HH11 ARG A 44 7.134 -4.965 -5.816 1.00 10.00 H new ATOM 0 HH12 ARG A 44 8.543 -5.844 -6.419 1.00 10.00 H new ATOM 0 HH21 ARG A 44 8.115 -8.583 -4.261 1.00 10.00 H new ATOM 0 HH22 ARG A 44 9.092 -7.868 -5.548 1.00 10.00 H new ATOM 649 N VAL A 45 7.707 -5.067 -1.628 1.00 10.00 N ATOM 650 CA VAL A 45 8.815 -4.131 -1.774 1.00 10.00 C ATOM 651 C VAL A 45 8.550 -3.186 -2.936 1.00 10.00 C ATOM 652 O VAL A 45 8.034 -3.587 -3.979 1.00 10.00 O ATOM 653 CB VAL A 45 10.192 -4.837 -1.946 1.00 10.00 C ATOM 654 CG1 VAL A 45 10.053 -6.130 -2.716 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.212 -3.927 -2.637 1.00 10.00 C ATOM 0 H VAL A 45 7.862 -5.986 -2.042 1.00 10.00 H new ATOM 0 HA VAL A 45 8.875 -3.563 -0.846 1.00 10.00 H new ATOM 0 HB VAL A 45 10.558 -5.063 -0.944 1.00 10.00 H new ATOM 0 HG11 VAL A 45 11.032 -6.599 -2.819 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.383 -6.802 -2.180 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.644 -5.922 -3.705 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.160 -4.455 -2.739 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.843 -3.650 -3.624 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.360 -3.027 -2.040 1.00 10.00 H new ATOM 665 N ILE A 46 8.877 -1.929 -2.726 1.00 10.00 N ATOM 666 CA ILE A 46 8.678 -0.909 -3.706 1.00 10.00 C ATOM 667 C ILE A 46 9.959 -0.676 -4.464 1.00 10.00 C ATOM 668 O ILE A 46 11.057 -0.791 -3.917 1.00 10.00 O ATOM 669 CB ILE A 46 8.246 0.422 -3.047 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.155 1.097 -3.857 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.428 1.351 -2.863 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.778 0.565 -3.534 1.00 10.00 C ATOM 0 H ILE A 46 9.292 -1.593 -1.857 1.00 10.00 H new ATOM 0 HA ILE A 46 7.890 -1.243 -4.381 1.00 10.00 H new ATOM 0 HB ILE A 46 7.845 0.189 -2.060 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.179 2.170 -3.669 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.355 0.955 -4.919 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.093 2.278 -2.398 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.171 0.872 -2.225 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.872 1.572 -3.834 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.036 1.083 -4.142 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.741 -0.503 -3.748 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.562 0.731 -2.479 1.00 10.00 H new ATOM 684 N GLU A 47 9.814 -0.379 -5.720 1.00 10.00 N ATOM 685 CA GLU A 47 10.922 0.078 -6.506 1.00 10.00 C ATOM 686 C GLU A 47 11.080 1.572 -6.270 1.00 10.00 C ATOM 687 O GLU A 47 10.085 2.267 -6.063 1.00 10.00 O ATOM 688 CB GLU A 47 10.672 -0.264 -7.970 1.00 10.00 C ATOM 689 CG GLU A 47 10.259 -1.715 -8.143 1.00 10.00 C ATOM 690 CD GLU A 47 10.019 -2.081 -9.587 1.00 10.00 C ATOM 691 OE1 GLU A 47 10.992 -2.465 -10.271 1.00 10.00 O ATOM 692 OE2 GLU A 47 8.863 -1.992 -10.046 1.00 10.00 O ATOM 0 H GLU A 47 8.931 -0.446 -6.227 1.00 10.00 H new ATOM 0 HA GLU A 47 11.852 -0.412 -6.219 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.893 0.386 -8.368 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.575 -0.071 -8.549 1.00 10.00 H new ATOM 0 HG2 GLU A 47 11.035 -2.361 -7.732 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.351 -1.902 -7.569 1.00 10.00 H new ATOM 699 N PRO A 48 12.318 2.061 -6.189 1.00 10.00 N ATOM 700 CA PRO A 48 12.611 3.489 -6.064 1.00 10.00 C ATOM 701 C PRO A 48 11.838 4.338 -7.067 1.00 10.00 C ATOM 702 O PRO A 48 12.283 4.541 -8.197 1.00 10.00 O ATOM 703 CB PRO A 48 14.104 3.585 -6.352 1.00 10.00 C ATOM 704 CG PRO A 48 14.664 2.225 -6.112 1.00 10.00 C ATOM 705 CD PRO A 48 13.526 1.238 -6.154 1.00 10.00 C ATOM 0 HA PRO A 48 12.324 3.864 -5.082 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.282 3.903 -7.379 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.579 4.321 -5.703 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.409 1.980 -6.870 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.167 2.185 -5.146 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.592 0.595 -7.032 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.535 0.586 -5.280 1.00 10.00 H new ATOM 713 N GLY A 49 10.668 4.803 -6.662 1.00 10.00 N ATOM 714 CA GLY A 49 9.871 5.639 -7.537 1.00 10.00 C ATOM 715 C GLY A 49 8.701 4.888 -8.134 1.00 10.00 C ATOM 716 O GLY A 49 7.974 5.421 -8.975 1.00 10.00 O ATOM 0 H GLY A 49 10.256 4.619 -5.747 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.502 6.499 -6.978 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.500 6.026 -8.339 1.00 10.00 H new ATOM 720 N GLY A 50 8.511 3.655 -7.687 1.00 10.00 N ATOM 721 CA GLY A 50 7.475 2.806 -8.235 1.00 10.00 C ATOM 722 C GLY A 50 6.196 2.839 -7.423 1.00 10.00 C ATOM 723 O GLY A 50 6.070 3.618 -6.472 1.00 10.00 O ATOM 0 H GLY A 50 9.064 3.224 -6.946 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.259 3.118 -9.257 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.841 1.781 -8.285 1.00 10.00 H new ATOM 727 N TRP A 51 5.265 1.966 -7.782 1.00 10.00 N ATOM 728 CA TRP A 51 3.967 1.891 -7.126 1.00 10.00 C ATOM 729 C TRP A 51 3.743 0.522 -6.518 1.00 10.00 C ATOM 730 O TRP A 51 4.469 -0.435 -6.799 1.00 10.00 O ATOM 731 CB TRP A 51 2.828 2.177 -8.112 1.00 10.00 C ATOM 732 CG TRP A 51 2.495 3.628 -8.285 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.271 4.696 -7.963 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.285 4.166 -8.828 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.631 5.860 -8.301 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.410 5.561 -8.829 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.111 3.602 -9.323 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.413 6.403 -9.308 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.886 4.434 -9.797 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.729 5.824 -9.787 1.00 10.00 C ATOM 0 H TRP A 51 5.388 1.290 -8.536 1.00 10.00 H new ATOM 0 HA TRP A 51 3.966 2.647 -6.341 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.095 1.762 -9.084 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.934 1.651 -7.775 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.248 4.636 -7.508 1.00 10.00 H new ATOM 0 HE1 TRP A 51 3.008 6.800 -8.177 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.018 2.530 -9.336 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.536 7.476 -9.302 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.800 4.005 -10.181 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.524 6.451 -10.164 1.00 10.00 H new ATOM 751 N ALA A 52 2.722 0.450 -5.689 1.00 10.00 N ATOM 752 CA ALA A 52 2.238 -0.795 -5.149 1.00 10.00 C ATOM 753 C ALA A 52 0.729 -0.703 -5.064 1.00 10.00 C ATOM 754 O ALA A 52 0.190 0.115 -4.326 1.00 10.00 O ATOM 755 CB ALA A 52 2.859 -1.084 -3.784 1.00 10.00 C ATOM 0 H ALA A 52 2.201 1.267 -5.370 1.00 10.00 H new ATOM 0 HA ALA A 52 2.524 -1.624 -5.797 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.474 -2.030 -3.402 1.00 10.00 H new ATOM 0 HB2 ALA A 52 3.943 -1.146 -3.883 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.604 -0.282 -3.091 1.00 10.00 H new ATOM 761 N THR A 53 0.059 -1.502 -5.864 1.00 10.00 N ATOM 762 CA THR A 53 -1.387 -1.460 -5.953 1.00 10.00 C ATOM 763 C THR A 53 -2.006 -2.237 -4.822 1.00 10.00 C ATOM 764 O THR A 53 -1.667 -3.399 -4.600 1.00 10.00 O ATOM 765 CB THR A 53 -1.853 -2.057 -7.287 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.249 -1.349 -8.376 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.368 -2.026 -7.411 1.00 10.00 C ATOM 0 H THR A 53 0.497 -2.197 -6.469 1.00 10.00 H new ATOM 0 HA THR A 53 -1.702 -0.418 -5.890 1.00 10.00 H new ATOM 0 HB THR A 53 -1.540 -3.101 -7.319 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.944 -0.897 -8.898 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.664 -2.456 -8.368 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.811 -2.604 -6.600 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.717 -0.995 -7.354 1.00 10.00 H new ATOM 775 N PHE A 54 -2.925 -1.600 -4.118 1.00 10.00 N ATOM 776 CA PHE A 54 -3.559 -2.239 -2.992 1.00 10.00 C ATOM 777 C PHE A 54 -5.039 -1.916 -3.000 1.00 10.00 C ATOM 778 O PHE A 54 -5.426 -0.804 -3.363 1.00 10.00 O ATOM 779 CB PHE A 54 -2.893 -1.806 -1.667 1.00 10.00 C ATOM 780 CG PHE A 54 -1.443 -2.199 -1.554 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.057 -3.525 -1.678 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.465 -1.244 -1.317 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.266 -3.893 -1.569 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.861 -1.610 -1.207 1.00 10.00 C ATOM 785 CZ PHE A 54 1.228 -2.935 -1.332 1.00 10.00 C ATOM 0 H PHE A 54 -3.243 -0.650 -4.308 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.437 -3.319 -3.074 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.974 -0.724 -1.568 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.444 -2.245 -0.835 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.805 -4.281 -1.863 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.744 -0.205 -1.218 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.549 -4.930 -1.669 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.614 -0.858 -1.023 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.266 -3.220 -1.244 1.00 10.00 H new ATOM 795 N ALA A 55 -5.854 -2.911 -2.662 1.00 10.00 N ATOM 796 CA ALA A 55 -7.301 -2.752 -2.649 1.00 10.00 C ATOM 797 C ALA A 55 -7.692 -1.590 -1.756 1.00 10.00 C ATOM 798 O ALA A 55 -7.697 -1.702 -0.530 1.00 10.00 O ATOM 799 CB ALA A 55 -7.974 -4.040 -2.192 1.00 10.00 C ATOM 0 H ALA A 55 -5.532 -3.841 -2.392 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.640 -2.535 -3.662 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -9.055 -3.904 -2.188 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.713 -4.849 -2.874 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.636 -4.290 -1.186 1.00 10.00 H new ATOM 805 N GLY A 56 -7.996 -0.466 -2.383 1.00 10.00 N ATOM 806 CA GLY A 56 -8.276 0.734 -1.646 1.00 10.00 C ATOM 807 C GLY A 56 -9.651 0.688 -1.031 1.00 10.00 C ATOM 808 O GLY A 56 -10.228 -0.393 -0.873 1.00 10.00 O ATOM 0 H GLY A 56 -8.053 -0.369 -3.397 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.529 0.866 -0.863 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.200 1.597 -2.308 1.00 10.00 H new ATOM 812 N TYR A 57 -10.206 1.835 -0.695 1.00 10.00 N ATOM 813 CA TYR A 57 -11.564 1.849 -0.242 1.00 10.00 C ATOM 814 C TYR A 57 -12.465 1.988 -1.456 1.00 10.00 C ATOM 815 O TYR A 57 -12.256 2.857 -2.309 1.00 10.00 O ATOM 816 CB TYR A 57 -11.819 2.953 0.789 1.00 10.00 C ATOM 817 CG TYR A 57 -11.893 4.366 0.240 1.00 10.00 C ATOM 818 CD1 TYR A 57 -10.743 5.113 0.007 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.123 4.962 -0.026 1.00 10.00 C ATOM 820 CE1 TYR A 57 -10.819 6.407 -0.473 1.00 10.00 C ATOM 821 CE2 TYR A 57 -13.201 6.252 -0.510 1.00 10.00 C ATOM 822 CZ TYR A 57 -12.048 6.968 -0.731 1.00 10.00 C ATOM 823 OH TYR A 57 -12.131 8.254 -1.202 1.00 10.00 O ATOM 0 H TYR A 57 -9.744 2.744 -0.728 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.784 0.914 0.274 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -12.755 2.734 1.304 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.027 2.915 1.537 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -9.776 4.675 0.204 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.032 4.405 0.149 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -9.917 6.975 -0.645 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -14.163 6.697 -0.714 1.00 10.00 H new ATOM 0 HH TYR A 57 -13.072 8.495 -1.332 1.00 10.00 H new ATOM 887 N TYR A 63 -10.485 -0.793 2.842 1.00 10.00 N ATOM 888 CA TYR A 63 -9.885 0.525 2.916 1.00 10.00 C ATOM 889 C TYR A 63 -8.545 0.408 3.606 1.00 10.00 C ATOM 890 O TYR A 63 -8.493 0.118 4.799 1.00 10.00 O ATOM 891 CB TYR A 63 -10.779 1.502 3.689 1.00 10.00 C ATOM 892 CG TYR A 63 -10.103 2.813 4.061 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.613 3.676 3.087 1.00 10.00 C ATOM 894 CD2 TYR A 63 -9.955 3.183 5.392 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.000 4.868 3.427 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.344 4.372 5.740 1.00 10.00 C ATOM 897 CZ TYR A 63 -8.869 5.210 4.757 1.00 10.00 C ATOM 898 OH TYR A 63 -8.255 6.392 5.104 1.00 10.00 O ATOM 0 HA TYR A 63 -9.762 0.913 1.905 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.662 1.720 3.088 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.126 1.015 4.600 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.713 3.410 2.045 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.324 2.529 6.168 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.626 5.527 2.657 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.239 4.643 6.780 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.246 6.482 6.080 1.00 10.00 H new ATOM 908 N VAL A 64 -7.465 0.571 2.864 1.00 10.00 N ATOM 909 CA VAL A 64 -6.158 0.623 3.481 1.00 10.00 C ATOM 910 C VAL A 64 -6.119 1.850 4.383 1.00 10.00 C ATOM 911 O VAL A 64 -6.529 2.936 3.974 1.00 10.00 O ATOM 912 CB VAL A 64 -4.996 0.640 2.440 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.509 0.405 1.024 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.197 1.926 2.503 1.00 10.00 C ATOM 0 H VAL A 64 -7.468 0.668 1.849 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.003 -0.285 4.064 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.330 -0.181 2.705 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.672 0.424 0.326 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.003 -0.565 0.972 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.219 1.188 0.760 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.399 1.895 1.762 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -4.852 2.772 2.295 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.765 2.037 3.497 1.00 10.00 H new ATOM 924 N THR A 65 -5.668 1.675 5.609 1.00 10.00 N ATOM 925 CA THR A 65 -5.727 2.757 6.570 1.00 10.00 C ATOM 926 C THR A 65 -4.443 2.821 7.372 1.00 10.00 C ATOM 927 O THR A 65 -4.351 3.531 8.374 1.00 10.00 O ATOM 928 CB THR A 65 -6.966 2.646 7.508 1.00 10.00 C ATOM 929 OG1 THR A 65 -7.077 3.819 8.324 1.00 10.00 O ATOM 930 CG2 THR A 65 -6.912 1.412 8.413 1.00 10.00 C ATOM 0 H THR A 65 -5.262 0.807 5.960 1.00 10.00 H new ATOM 0 HA THR A 65 -5.838 3.686 6.010 1.00 10.00 H new ATOM 0 HB THR A 65 -7.838 2.549 6.861 1.00 10.00 H new ATOM 0 HG1 THR A 65 -6.191 4.067 8.662 1.00 10.00 H new ATOM 0 HG21 THR A 65 -7.800 1.385 9.045 1.00 10.00 H new ATOM 0 HG22 THR A 65 -6.876 0.512 7.799 1.00 10.00 H new ATOM 0 HG23 THR A 65 -6.022 1.459 9.040 1.00 10.00 H new ATOM 938 N GLY A 66 -3.441 2.088 6.918 1.00 10.00 N ATOM 939 CA GLY A 66 -2.142 2.195 7.529 1.00 10.00 C ATOM 940 C GLY A 66 -1.061 1.528 6.721 1.00 10.00 C ATOM 941 O GLY A 66 -1.113 0.327 6.474 1.00 10.00 O ATOM 0 H GLY A 66 -3.505 1.427 6.144 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -1.893 3.248 7.661 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.175 1.748 8.523 1.00 10.00 H new ATOM 945 N LEU A 67 -0.089 2.309 6.292 1.00 10.00 N ATOM 946 CA LEU A 67 1.074 1.765 5.622 1.00 10.00 C ATOM 947 C LEU A 67 2.129 1.421 6.657 1.00 10.00 C ATOM 948 O LEU A 67 2.503 2.248 7.488 1.00 10.00 O ATOM 949 CB LEU A 67 1.648 2.734 4.579 1.00 10.00 C ATOM 950 CG LEU A 67 1.259 2.462 3.122 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.559 3.675 2.280 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.021 1.280 2.552 1.00 10.00 C ATOM 0 H LEU A 67 -0.082 3.324 6.396 1.00 10.00 H new ATOM 0 HA LEU A 67 0.768 0.867 5.086 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.329 3.744 4.837 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.735 2.714 4.654 1.00 10.00 H new ATOM 0 HG LEU A 67 0.193 2.235 3.104 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.281 3.477 1.245 1.00 10.00 H new ATOM 0 HD12 LEU A 67 0.989 4.526 2.652 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.624 3.900 2.333 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.719 1.117 1.517 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.091 1.484 2.590 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.801 0.388 3.139 1.00 10.00 H new ATOM 964 N HIS A 68 2.599 0.200 6.593 1.00 10.00 N ATOM 965 CA HIS A 68 3.561 -0.318 7.545 1.00 10.00 C ATOM 966 C HIS A 68 4.839 -0.689 6.804 1.00 10.00 C ATOM 967 O HIS A 68 4.775 -1.085 5.652 1.00 10.00 O ATOM 968 CB HIS A 68 2.972 -1.565 8.207 1.00 10.00 C ATOM 969 CG HIS A 68 1.963 -1.300 9.287 1.00 10.00 C ATOM 970 ND1 HIS A 68 2.164 -1.643 10.603 1.00 10.00 N ATOM 971 CD2 HIS A 68 0.722 -0.760 9.226 1.00 10.00 C ATOM 972 CE1 HIS A 68 1.094 -1.327 11.308 1.00 10.00 C ATOM 973 NE2 HIS A 68 0.200 -0.787 10.497 1.00 10.00 N ATOM 0 H HIS A 68 2.325 -0.471 5.875 1.00 10.00 H new ATOM 0 HA HIS A 68 3.785 0.431 8.304 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.504 -2.178 7.437 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.787 -2.152 8.630 1.00 10.00 H new ATOM 0 HD2 HIS A 68 0.233 -0.379 8.342 1.00 10.00 H new ATOM 0 HE1 HIS A 68 0.969 -1.483 12.369 1.00 10.00 H new ATOM 0 HE2 HIS A 68 -0.722 -0.447 10.769 1.00 10.00 H new ATOM 982 N THR A 69 6.001 -0.541 7.408 1.00 10.00 N ATOM 983 CA THR A 69 7.219 -0.942 6.720 1.00 10.00 C ATOM 984 C THR A 69 7.442 -2.444 6.860 1.00 10.00 C ATOM 985 O THR A 69 7.501 -2.978 7.967 1.00 10.00 O ATOM 986 CB THR A 69 8.451 -0.180 7.218 1.00 10.00 C ATOM 987 OG1 THR A 69 8.057 0.777 8.209 1.00 10.00 O ATOM 988 CG2 THR A 69 9.143 0.529 6.053 1.00 10.00 C ATOM 0 H THR A 69 6.131 -0.159 8.345 1.00 10.00 H new ATOM 0 HA THR A 69 7.085 -0.691 5.668 1.00 10.00 H new ATOM 0 HB THR A 69 9.152 -0.889 7.660 1.00 10.00 H new ATOM 0 HG1 THR A 69 8.847 1.262 8.527 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.017 1.066 6.421 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.456 -0.208 5.313 1.00 10.00 H new ATOM 0 HG23 THR A 69 8.451 1.234 5.593 1.00 10.00 H new ATOM 996 N CYS A 70 7.553 -3.117 5.728 1.00 10.00 N ATOM 997 CA CYS A 70 7.672 -4.566 5.693 1.00 10.00 C ATOM 998 C CYS A 70 9.146 -4.975 5.684 1.00 10.00 C ATOM 999 O CYS A 70 10.013 -4.161 5.372 1.00 10.00 O ATOM 1000 CB CYS A 70 6.955 -5.119 4.451 1.00 10.00 C ATOM 1001 SG CYS A 70 7.089 -6.926 4.226 1.00 10.00 S ATOM 0 H CYS A 70 7.563 -2.676 4.808 1.00 10.00 H new ATOM 0 HA CYS A 70 7.203 -4.983 6.585 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.900 -4.852 4.510 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.359 -4.627 3.567 1.00 10.00 H new ATOM 1006 N ASP A 71 9.439 -6.223 6.038 1.00 10.00 N ATOM 1007 CA ASP A 71 10.790 -6.749 5.896 1.00 10.00 C ATOM 1008 C ASP A 71 10.873 -7.575 4.623 1.00 10.00 C ATOM 1009 O ASP A 71 9.880 -8.165 4.218 1.00 10.00 O ATOM 1010 CB ASP A 71 11.204 -7.606 7.101 1.00 10.00 C ATOM 1011 CG ASP A 71 10.431 -8.909 7.207 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.239 -8.874 7.583 1.00 10.00 O ATOM 1013 OD2 ASP A 71 11.020 -9.979 6.945 1.00 10.00 O ATOM 0 H ASP A 71 8.764 -6.884 6.422 1.00 10.00 H new ATOM 0 HA ASP A 71 11.478 -5.905 5.845 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.269 -7.828 7.031 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.058 -7.030 8.015 1.00 10.00 H new