USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=15 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= 0.115 USER MOD Set 1.2: A 53 THR OG1 : rot -94:sc= 2.25 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN :FLIP amide:sc= -0.67 F(o=-1.5!,f=-0.67) USER MOD Single : A 15 SER OG : rot 145:sc= -2.13! USER MOD Single : A 19 THR OG1 : rot -110:sc= -0.285 USER MOD Single : A 22 HIS :FLIP no HD1:sc= 0.106 F(o=-1.6,f=0.11) USER MOD Single : A 23 ASN : amide:sc= -3.4 K(o=-3.4,f=-13!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.783 USER MOD Single : A 35 TYR OH : rot 130:sc= -1.5 USER MOD Single : A 36 THR OG1 : rot 60:sc= -0.647 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 39 GLN : amide:sc= 0.145 K(o=0.15,f=-8.3!) 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 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0.0974 USER MOD ----------------------------------------------------------------- ATOM 45 N PRO A 5 5.048 7.084 7.832 1.00 10.00 N ATOM 46 CA PRO A 5 4.998 5.619 7.836 1.00 10.00 C ATOM 47 C PRO A 5 5.861 5.018 6.733 1.00 10.00 C ATOM 48 O PRO A 5 5.938 5.578 5.641 1.00 10.00 O ATOM 49 CB PRO A 5 3.519 5.326 7.580 1.00 10.00 C ATOM 50 CG PRO A 5 3.041 6.491 6.795 1.00 10.00 C ATOM 51 CD PRO A 5 3.780 7.674 7.351 1.00 10.00 C ATOM 0 HA PRO A 5 5.378 5.190 8.763 1.00 10.00 H new ATOM 0 HB2 PRO A 5 3.388 4.395 7.028 1.00 10.00 H new ATOM 0 HB3 PRO A 5 2.967 5.223 8.514 1.00 10.00 H new ATOM 0 HG2 PRO A 5 3.249 6.361 5.733 1.00 10.00 H new ATOM 0 HG3 PRO A 5 1.963 6.618 6.896 1.00 10.00 H new ATOM 0 HD2 PRO A 5 3.953 8.435 6.590 1.00 10.00 H new ATOM 0 HD3 PRO A 5 3.226 8.152 8.159 1.00 10.00 H new ATOM 59 N VAL A 6 6.502 3.884 7.049 1.00 10.00 N ATOM 60 CA VAL A 6 7.340 3.110 6.111 1.00 10.00 C ATOM 61 C VAL A 6 8.191 3.969 5.168 1.00 10.00 C ATOM 62 O VAL A 6 7.711 4.486 4.155 1.00 10.00 O ATOM 63 CB VAL A 6 6.536 2.055 5.288 1.00 10.00 C ATOM 64 CG1 VAL A 6 5.133 2.536 4.939 1.00 10.00 C ATOM 65 CG2 VAL A 6 7.288 1.652 4.021 1.00 10.00 C ATOM 0 H VAL A 6 6.454 3.468 7.979 1.00 10.00 H new ATOM 0 HA VAL A 6 8.026 2.579 6.771 1.00 10.00 H new ATOM 0 HB VAL A 6 6.432 1.179 5.928 1.00 10.00 H new ATOM 0 HG11 VAL A 6 4.616 1.766 4.367 1.00 10.00 H new ATOM 0 HG12 VAL A 6 4.580 2.740 5.856 1.00 10.00 H new ATOM 0 HG13 VAL A 6 5.198 3.447 4.344 1.00 10.00 H new ATOM 0 HG21 VAL A 6 6.703 0.916 3.469 1.00 10.00 H new ATOM 0 HG22 VAL A 6 7.447 2.531 3.397 1.00 10.00 H new ATOM 0 HG23 VAL A 6 8.252 1.220 4.292 1.00 10.00 H new ATOM 75 N ALA A 7 9.458 4.147 5.539 1.00 10.00 N ATOM 76 CA ALA A 7 10.483 4.687 4.643 1.00 10.00 C ATOM 77 C ALA A 7 10.360 6.198 4.455 1.00 10.00 C ATOM 78 O ALA A 7 11.330 6.867 4.102 1.00 10.00 O ATOM 79 CB ALA A 7 10.462 3.953 3.302 1.00 10.00 C ATOM 0 H ALA A 7 9.805 3.921 6.471 1.00 10.00 H new ATOM 0 HA ALA A 7 11.450 4.516 5.116 1.00 10.00 H new ATOM 0 HB1 ALA A 7 11.230 4.367 2.649 1.00 10.00 H new ATOM 0 HB2 ALA A 7 10.657 2.893 3.464 1.00 10.00 H new ATOM 0 HB3 ALA A 7 9.484 4.075 2.836 1.00 10.00 H new ATOM 85 N GLU A 8 9.148 6.707 4.650 1.00 10.00 N ATOM 86 CA GLU A 8 8.834 8.144 4.590 1.00 10.00 C ATOM 87 C GLU A 8 8.806 8.660 3.153 1.00 10.00 C ATOM 88 O GLU A 8 8.196 9.691 2.867 1.00 10.00 O ATOM 89 CB GLU A 8 9.799 8.982 5.442 1.00 10.00 C ATOM 90 CG GLU A 8 9.783 8.618 6.917 1.00 10.00 C ATOM 91 CD GLU A 8 10.324 9.729 7.794 1.00 10.00 C ATOM 92 OE1 GLU A 8 11.564 9.832 7.925 1.00 10.00 O ATOM 93 OE2 GLU A 8 9.516 10.499 8.362 1.00 10.00 O ATOM 0 H GLU A 8 8.335 6.127 4.859 1.00 10.00 H new ATOM 0 HA GLU A 8 7.834 8.257 5.010 1.00 10.00 H new ATOM 0 HB2 GLU A 8 10.811 8.858 5.057 1.00 10.00 H new ATOM 0 HB3 GLU A 8 9.544 10.036 5.334 1.00 10.00 H new ATOM 0 HG2 GLU A 8 8.762 8.385 7.220 1.00 10.00 H new ATOM 0 HG3 GLU A 8 10.375 7.716 7.072 1.00 10.00 H new ATOM 100 N CYS A 9 9.474 7.954 2.255 1.00 10.00 N ATOM 101 CA CYS A 9 9.515 8.351 0.853 1.00 10.00 C ATOM 102 C CYS A 9 8.309 7.823 0.075 1.00 10.00 C ATOM 103 O CYS A 9 8.028 8.292 -1.027 1.00 10.00 O ATOM 104 CB CYS A 9 10.793 7.856 0.174 1.00 10.00 C ATOM 105 SG CYS A 9 12.354 8.462 0.883 1.00 10.00 S ATOM 0 H CYS A 9 9.995 7.104 2.469 1.00 10.00 H new ATOM 0 HA CYS A 9 9.493 9.441 0.842 1.00 10.00 H new ATOM 0 HB2 CYS A 9 10.800 6.767 0.207 1.00 10.00 H new ATOM 0 HB3 CYS A 9 10.758 8.143 -0.877 1.00 10.00 H new ATOM 110 N VAL A 10 7.608 6.846 0.633 1.00 10.00 N ATOM 111 CA VAL A 10 6.474 6.239 -0.061 1.00 10.00 C ATOM 112 C VAL A 10 5.178 6.931 0.369 1.00 10.00 C ATOM 113 O VAL A 10 5.011 7.271 1.541 1.00 10.00 O ATOM 114 CB VAL A 10 6.396 4.698 0.173 1.00 10.00 C ATOM 115 CG1 VAL A 10 7.517 4.224 1.080 1.00 10.00 C ATOM 116 CG2 VAL A 10 5.048 4.265 0.736 1.00 10.00 C ATOM 0 H VAL A 10 7.800 6.457 1.556 1.00 10.00 H new ATOM 0 HA VAL A 10 6.617 6.381 -1.132 1.00 10.00 H new ATOM 0 HB VAL A 10 6.511 4.230 -0.805 1.00 10.00 H new ATOM 0 HG11 VAL A 10 7.437 3.147 1.225 1.00 10.00 H new ATOM 0 HG12 VAL A 10 8.478 4.458 0.623 1.00 10.00 H new ATOM 0 HG13 VAL A 10 7.442 4.726 2.044 1.00 10.00 H new ATOM 0 HG21 VAL A 10 5.044 3.185 0.881 1.00 10.00 H new ATOM 0 HG22 VAL A 10 4.877 4.760 1.692 1.00 10.00 H new ATOM 0 HG23 VAL A 10 4.257 4.540 0.038 1.00 10.00 H new ATOM 126 N GLU A 11 4.276 7.162 -0.578 1.00 10.00 N ATOM 127 CA GLU A 11 3.029 7.857 -0.289 1.00 10.00 C ATOM 128 C GLU A 11 1.877 7.239 -1.070 1.00 10.00 C ATOM 129 O GLU A 11 1.975 7.081 -2.281 1.00 10.00 O ATOM 130 CB GLU A 11 3.158 9.338 -0.653 1.00 10.00 C ATOM 131 CG GLU A 11 1.870 10.124 -0.483 1.00 10.00 C ATOM 132 CD GLU A 11 1.986 11.543 -0.993 1.00 10.00 C ATOM 133 OE1 GLU A 11 2.424 12.420 -0.222 1.00 10.00 O ATOM 134 OE2 GLU A 11 1.642 11.795 -2.166 1.00 10.00 O ATOM 0 H GLU A 11 4.386 6.878 -1.552 1.00 10.00 H new ATOM 0 HA GLU A 11 2.822 7.762 0.777 1.00 10.00 H new ATOM 0 HB2 GLU A 11 3.933 9.789 -0.033 1.00 10.00 H new ATOM 0 HB3 GLU A 11 3.490 9.421 -1.688 1.00 10.00 H new ATOM 0 HG2 GLU A 11 1.065 9.615 -1.013 1.00 10.00 H new ATOM 0 HG3 GLU A 11 1.595 10.142 0.572 1.00 10.00 H new ATOM 141 N TYR A 12 0.797 6.872 -0.388 1.00 10.00 N ATOM 142 CA TYR A 12 -0.373 6.346 -1.090 1.00 10.00 C ATOM 143 C TYR A 12 -1.467 7.380 -1.321 1.00 10.00 C ATOM 144 O TYR A 12 -1.495 8.461 -0.723 1.00 10.00 O ATOM 145 CB TYR A 12 -0.970 5.101 -0.412 1.00 10.00 C ATOM 146 CG TYR A 12 -1.418 5.247 1.035 1.00 10.00 C ATOM 147 CD1 TYR A 12 -1.718 6.481 1.613 1.00 10.00 C ATOM 148 CD2 TYR A 12 -1.535 4.115 1.826 1.00 10.00 C ATOM 149 CE1 TYR A 12 -2.115 6.570 2.936 1.00 10.00 C ATOM 150 CE2 TYR A 12 -1.925 4.195 3.143 1.00 10.00 C ATOM 151 CZ TYR A 12 -2.213 5.421 3.697 1.00 10.00 C ATOM 152 OH TYR A 12 -2.593 5.496 5.016 1.00 10.00 O ATOM 0 H TYR A 12 0.705 6.926 0.626 1.00 10.00 H new ATOM 0 HA TYR A 12 0.016 6.055 -2.066 1.00 10.00 H new ATOM 0 HB2 TYR A 12 -1.827 4.774 -1.000 1.00 10.00 H new ATOM 0 HB3 TYR A 12 -0.229 4.303 -0.458 1.00 10.00 H new ATOM 0 HD1 TYR A 12 -1.639 7.380 1.019 1.00 10.00 H new ATOM 0 HD2 TYR A 12 -1.315 3.148 1.399 1.00 10.00 H new ATOM 0 HE1 TYR A 12 -2.347 7.531 3.371 1.00 10.00 H new ATOM 0 HE2 TYR A 12 -2.005 3.298 3.740 1.00 10.00 H new ATOM 0 HH TYR A 12 -2.612 4.596 5.403 1.00 10.00 H new ATOM 162 N PHE A 13 -2.352 7.009 -2.220 1.00 10.00 N ATOM 163 CA PHE A 13 -3.560 7.742 -2.511 1.00 10.00 C ATOM 164 C PHE A 13 -4.629 6.708 -2.841 1.00 10.00 C ATOM 165 O PHE A 13 -4.300 5.547 -3.086 1.00 10.00 O ATOM 166 CB PHE A 13 -3.319 8.706 -3.682 1.00 10.00 C ATOM 167 CG PHE A 13 -4.506 9.552 -4.059 1.00 10.00 C ATOM 168 CD1 PHE A 13 -4.915 10.603 -3.249 1.00 10.00 C ATOM 169 CD2 PHE A 13 -5.220 9.290 -5.219 1.00 10.00 C ATOM 170 CE1 PHE A 13 -6.011 11.374 -3.589 1.00 10.00 C ATOM 171 CE2 PHE A 13 -6.314 10.062 -5.562 1.00 10.00 C ATOM 172 CZ PHE A 13 -6.686 11.125 -4.771 1.00 10.00 C ATOM 0 H PHE A 13 -2.246 6.165 -2.783 1.00 10.00 H new ATOM 0 HA PHE A 13 -3.878 8.351 -1.665 1.00 10.00 H new ATOM 0 HB2 PHE A 13 -2.488 9.364 -3.427 1.00 10.00 H new ATOM 0 HB3 PHE A 13 -3.012 8.127 -4.553 1.00 10.00 H new ATOM 0 HD1 PHE A 13 -4.370 10.821 -2.342 1.00 10.00 H new ATOM 0 HD2 PHE A 13 -4.918 8.475 -5.860 1.00 10.00 H new ATOM 0 HE1 PHE A 13 -6.339 12.168 -2.934 1.00 10.00 H new ATOM 0 HE2 PHE A 13 -6.878 9.830 -6.453 1.00 10.00 H new ATOM 0 HZ PHE A 13 -7.503 11.764 -5.072 1.00 10.00 H new ATOM 182 N GLN A 14 -5.892 7.084 -2.802 1.00 10.00 N ATOM 183 CA GLN A 14 -6.944 6.132 -3.106 1.00 10.00 C ATOM 184 C GLN A 14 -7.734 6.572 -4.336 1.00 10.00 C ATOM 185 O GLN A 14 -8.273 7.678 -4.387 1.00 10.00 O ATOM 186 CB GLN A 14 -7.875 5.910 -1.892 1.00 10.00 C ATOM 187 CG GLN A 14 -8.795 7.078 -1.537 1.00 10.00 C ATOM 188 CD GLN A 14 -8.056 8.334 -1.115 1.00 10.00 C ATOM 189 OE1 GLN A 14 -7.803 9.219 -2.064 1.00 10.00 O flip ATOM 190 NE2 GLN A 14 -7.732 8.516 0.057 1.00 10.00 N flip ATOM 0 H GLN A 14 -6.212 8.024 -2.568 1.00 10.00 H new ATOM 0 HA GLN A 14 -6.473 5.176 -3.332 1.00 10.00 H new ATOM 0 HB2 GLN A 14 -8.492 5.033 -2.087 1.00 10.00 H new ATOM 0 HB3 GLN A 14 -7.259 5.680 -1.023 1.00 10.00 H new ATOM 0 HG2 GLN A 14 -9.422 7.309 -2.398 1.00 10.00 H new ATOM 0 HG3 GLN A 14 -9.461 6.771 -0.731 1.00 10.00 H new ATOM 0 HE21 GLN A 14 -7.945 7.809 0.761 1.00 10.00 H new ATOM 0 HE22 GLN A 14 -7.250 9.374 0.326 1.00 10.00 H new ATOM 199 N SER A 15 -7.771 5.706 -5.331 1.00 10.00 N ATOM 200 CA SER A 15 -8.553 5.946 -6.522 1.00 10.00 C ATOM 201 C SER A 15 -9.546 4.806 -6.694 1.00 10.00 C ATOM 202 O SER A 15 -9.918 4.158 -5.710 1.00 10.00 O ATOM 203 CB SER A 15 -7.633 6.071 -7.737 1.00 10.00 C ATOM 204 OG SER A 15 -6.743 4.973 -7.818 1.00 10.00 O ATOM 0 H SER A 15 -7.262 4.822 -5.334 1.00 10.00 H new ATOM 0 HA SER A 15 -9.104 6.882 -6.428 1.00 10.00 H new ATOM 0 HB2 SER A 15 -8.232 6.126 -8.646 1.00 10.00 H new ATOM 0 HB3 SER A 15 -7.065 6.999 -7.673 1.00 10.00 H new ATOM 0 HG SER A 15 -6.587 4.747 -8.759 1.00 10.00 H new ATOM 210 N TRP A 16 -9.970 4.554 -7.925 1.00 10.00 N ATOM 211 CA TRP A 16 -10.939 3.503 -8.192 1.00 10.00 C ATOM 212 C TRP A 16 -10.345 2.117 -7.934 1.00 10.00 C ATOM 213 O TRP A 16 -9.730 1.522 -8.821 1.00 10.00 O ATOM 214 CB TRP A 16 -11.457 3.608 -9.629 1.00 10.00 C ATOM 215 CG TRP A 16 -12.094 4.930 -9.922 1.00 10.00 C ATOM 216 CD1 TRP A 16 -11.522 5.995 -10.554 1.00 10.00 C ATOM 217 CD2 TRP A 16 -13.422 5.334 -9.579 1.00 10.00 C ATOM 218 NE1 TRP A 16 -12.416 7.033 -10.630 1.00 10.00 N ATOM 219 CE2 TRP A 16 -13.590 6.653 -10.040 1.00 10.00 C ATOM 220 CE3 TRP A 16 -14.487 4.704 -8.936 1.00 10.00 C ATOM 221 CZ2 TRP A 16 -14.778 7.357 -9.870 1.00 10.00 C ATOM 222 CZ3 TRP A 16 -15.667 5.402 -8.766 1.00 10.00 C ATOM 223 CH2 TRP A 16 -15.805 6.717 -9.235 1.00 10.00 C ATOM 0 H TRP A 16 -9.658 5.063 -8.752 1.00 10.00 H new ATOM 0 HA TRP A 16 -11.776 3.637 -7.507 1.00 10.00 H new ATOM 0 HB2 TRP A 16 -10.630 3.447 -10.321 1.00 10.00 H new ATOM 0 HB3 TRP A 16 -12.181 2.813 -9.808 1.00 10.00 H new ATOM 0 HD1 TRP A 16 -10.513 6.018 -10.938 1.00 10.00 H new ATOM 0 HE1 TRP A 16 -12.234 7.941 -11.057 1.00 10.00 H new ATOM 0 HE3 TRP A 16 -14.391 3.690 -8.578 1.00 10.00 H new ATOM 0 HZ2 TRP A 16 -14.884 8.371 -10.226 1.00 10.00 H new ATOM 0 HZ3 TRP A 16 -16.497 4.927 -8.264 1.00 10.00 H new ATOM 0 HH2 TRP A 16 -16.742 7.234 -9.091 1.00 10.00 H new ATOM 234 N ARG A 17 -10.515 1.636 -6.694 1.00 10.00 N ATOM 235 CA ARG A 17 -10.080 0.295 -6.291 1.00 10.00 C ATOM 236 C ARG A 17 -8.567 0.153 -6.443 1.00 10.00 C ATOM 237 O ARG A 17 -8.053 -0.919 -6.752 1.00 10.00 O ATOM 238 CB ARG A 17 -10.822 -0.760 -7.120 1.00 10.00 C ATOM 239 CG ARG A 17 -12.331 -0.640 -7.014 1.00 10.00 C ATOM 240 CD ARG A 17 -13.037 -1.617 -7.930 1.00 10.00 C ATOM 241 NE ARG A 17 -14.489 -1.476 -7.848 1.00 10.00 N ATOM 242 CZ ARG A 17 -15.344 -2.490 -7.928 1.00 10.00 C ATOM 243 NH1 ARG A 17 -14.913 -3.709 -8.223 1.00 10.00 N ATOM 244 NH2 ARG A 17 -16.644 -2.271 -7.768 1.00 10.00 N ATOM 0 H ARG A 17 -10.958 2.167 -5.944 1.00 10.00 H new ATOM 0 HA ARG A 17 -10.321 0.142 -5.239 1.00 10.00 H new ATOM 0 HB2 ARG A 17 -10.528 -0.666 -8.165 1.00 10.00 H new ATOM 0 HB3 ARG A 17 -10.518 -1.754 -6.791 1.00 10.00 H new ATOM 0 HG2 ARG A 17 -12.639 -0.820 -5.984 1.00 10.00 H new ATOM 0 HG3 ARG A 17 -12.634 0.377 -7.264 1.00 10.00 H new ATOM 0 HD2 ARG A 17 -12.712 -1.453 -8.958 1.00 10.00 H new ATOM 0 HD3 ARG A 17 -12.754 -2.636 -7.665 1.00 10.00 H new ATOM 0 HE ARG A 17 -14.871 -0.539 -7.721 1.00 10.00 H new ATOM 0 HH11 ARG A 17 -13.920 -3.872 -8.390 1.00 10.00 H new ATOM 0 HH12 ARG A 17 -15.574 -4.483 -8.283 1.00 10.00 H new ATOM 0 HH21 ARG A 17 -16.983 -1.327 -7.584 1.00 10.00 H new ATOM 0 HH22 ARG A 17 -17.303 -3.047 -7.829 1.00 10.00 H new ATOM 258 N TYR A 18 -7.866 1.242 -6.179 1.00 10.00 N ATOM 259 CA TYR A 18 -6.438 1.325 -6.414 1.00 10.00 C ATOM 260 C TYR A 18 -5.807 2.229 -5.367 1.00 10.00 C ATOM 261 O TYR A 18 -5.943 3.450 -5.438 1.00 10.00 O ATOM 262 CB TYR A 18 -6.187 1.916 -7.803 1.00 10.00 C ATOM 263 CG TYR A 18 -4.924 1.453 -8.508 1.00 10.00 C ATOM 264 CD1 TYR A 18 -3.671 1.523 -7.907 1.00 10.00 C ATOM 265 CD2 TYR A 18 -4.996 0.938 -9.800 1.00 10.00 C ATOM 266 CE1 TYR A 18 -2.545 1.099 -8.570 1.00 10.00 C ATOM 267 CE2 TYR A 18 -3.867 0.515 -10.466 1.00 10.00 C ATOM 268 CZ TYR A 18 -2.645 0.597 -9.848 1.00 10.00 C ATOM 269 OH TYR A 18 -1.515 0.176 -10.507 1.00 10.00 O ATOM 0 H TYR A 18 -8.273 2.095 -5.795 1.00 10.00 H new ATOM 0 HA TYR A 18 -6.000 0.329 -6.353 1.00 10.00 H new ATOM 0 HB2 TYR A 18 -7.041 1.677 -8.437 1.00 10.00 H new ATOM 0 HB3 TYR A 18 -6.151 3.002 -7.713 1.00 10.00 H new ATOM 0 HD1 TYR A 18 -3.582 1.916 -6.905 1.00 10.00 H new ATOM 0 HD2 TYR A 18 -5.956 0.869 -10.289 1.00 10.00 H new ATOM 0 HE1 TYR A 18 -1.580 1.160 -8.088 1.00 10.00 H new ATOM 0 HE2 TYR A 18 -3.943 0.121 -11.469 1.00 10.00 H new ATOM 0 HH TYR A 18 -1.759 -0.151 -11.398 1.00 10.00 H new ATOM 279 N THR A 19 -5.188 1.641 -4.363 1.00 10.00 N ATOM 280 CA THR A 19 -4.394 2.408 -3.433 1.00 10.00 C ATOM 281 C THR A 19 -2.955 2.472 -3.932 1.00 10.00 C ATOM 282 O THR A 19 -2.195 1.508 -3.817 1.00 10.00 O ATOM 283 CB THR A 19 -4.496 1.818 -2.013 1.00 10.00 C ATOM 284 OG1 THR A 19 -5.780 2.154 -1.469 1.00 10.00 O ATOM 285 CG2 THR A 19 -3.392 2.331 -1.091 1.00 10.00 C ATOM 0 H THR A 19 -5.221 0.639 -4.173 1.00 10.00 H new ATOM 0 HA THR A 19 -4.777 3.427 -3.374 1.00 10.00 H new ATOM 0 HB THR A 19 -4.376 0.737 -2.083 1.00 10.00 H new ATOM 0 HG1 THR A 19 -5.669 2.809 -0.749 1.00 10.00 H new ATOM 0 HG21 THR A 19 -3.508 1.886 -0.103 1.00 10.00 H new ATOM 0 HG22 THR A 19 -2.420 2.058 -1.501 1.00 10.00 H new ATOM 0 HG23 THR A 19 -3.460 3.416 -1.011 1.00 10.00 H new ATOM 293 N ASP A 20 -2.632 3.594 -4.560 1.00 10.00 N ATOM 294 CA ASP A 20 -1.324 3.811 -5.156 1.00 10.00 C ATOM 295 C ASP A 20 -0.316 4.312 -4.143 1.00 10.00 C ATOM 296 O ASP A 20 -0.395 5.443 -3.686 1.00 10.00 O ATOM 297 CB ASP A 20 -1.411 4.817 -6.310 1.00 10.00 C ATOM 298 CG ASP A 20 -2.184 6.079 -5.966 1.00 10.00 C ATOM 299 OD1 ASP A 20 -3.432 6.024 -5.943 1.00 10.00 O ATOM 300 OD2 ASP A 20 -1.539 7.126 -5.729 1.00 10.00 O ATOM 0 H ASP A 20 -3.272 4.380 -4.670 1.00 10.00 H new ATOM 0 HA ASP A 20 -0.988 2.845 -5.532 1.00 10.00 H new ATOM 0 HB2 ASP A 20 -0.402 5.092 -6.617 1.00 10.00 H new ATOM 0 HB3 ASP A 20 -1.884 4.334 -7.166 1.00 10.00 H new ATOM 305 N VAL A 21 0.648 3.480 -3.802 1.00 10.00 N ATOM 306 CA VAL A 21 1.746 3.937 -2.980 1.00 10.00 C ATOM 307 C VAL A 21 2.941 4.197 -3.873 1.00 10.00 C ATOM 308 O VAL A 21 3.534 3.290 -4.454 1.00 10.00 O ATOM 309 CB VAL A 21 2.069 2.998 -1.776 1.00 10.00 C ATOM 310 CG1 VAL A 21 1.175 1.770 -1.767 1.00 10.00 C ATOM 311 CG2 VAL A 21 3.532 2.589 -1.718 1.00 10.00 C ATOM 0 H VAL A 21 0.693 2.499 -4.077 1.00 10.00 H new ATOM 0 HA VAL A 21 1.451 4.868 -2.497 1.00 10.00 H new ATOM 0 HB VAL A 21 1.864 3.584 -0.880 1.00 10.00 H new ATOM 0 HG11 VAL A 21 1.430 1.141 -0.914 1.00 10.00 H new ATOM 0 HG12 VAL A 21 0.133 2.079 -1.691 1.00 10.00 H new ATOM 0 HG13 VAL A 21 1.320 1.208 -2.689 1.00 10.00 H new ATOM 0 HG21 VAL A 21 3.694 1.937 -0.860 1.00 10.00 H new ATOM 0 HG22 VAL A 21 3.798 2.058 -2.632 1.00 10.00 H new ATOM 0 HG23 VAL A 21 4.155 3.478 -1.620 1.00 10.00 H new ATOM 321 N HIS A 22 3.205 5.472 -4.059 1.00 10.00 N ATOM 322 CA HIS A 22 4.312 5.922 -4.870 1.00 10.00 C ATOM 323 C HIS A 22 5.502 6.247 -3.994 1.00 10.00 C ATOM 324 O HIS A 22 5.469 7.198 -3.216 1.00 10.00 O ATOM 325 CB HIS A 22 3.930 7.141 -5.732 1.00 10.00 C ATOM 326 CG HIS A 22 2.789 7.965 -5.210 1.00 10.00 C ATOM 327 ND1 HIS A 22 1.454 7.730 -5.226 1.00 10.00 N flip ATOM 328 CD2 HIS A 22 2.948 9.204 -4.632 1.00 10.00 C flip ATOM 329 CE1 HIS A 22 0.842 8.817 -4.667 1.00 10.00 C flip ATOM 330 NE2 HIS A 22 1.760 9.694 -4.315 1.00 10.00 N flip ATOM 0 H HIS A 22 2.655 6.227 -3.650 1.00 10.00 H new ATOM 0 HA HIS A 22 4.578 5.112 -5.549 1.00 10.00 H new ATOM 0 HB2 HIS A 22 4.805 7.784 -5.831 1.00 10.00 H new ATOM 0 HB3 HIS A 22 3.676 6.792 -6.733 1.00 10.00 H new ATOM 0 HD2 HIS A 22 3.893 9.699 -4.464 1.00 10.00 H new ATOM 0 HE1 HIS A 22 -0.223 8.938 -4.535 1.00 10.00 H new ATOM 0 HE2 HIS A 22 1.585 10.597 -3.873 1.00 10.00 H new ATOM 339 N ASN A 23 6.535 5.433 -4.102 1.00 10.00 N ATOM 340 CA ASN A 23 7.761 5.669 -3.363 1.00 10.00 C ATOM 341 C ASN A 23 8.592 6.730 -4.086 1.00 10.00 C ATOM 342 O ASN A 23 8.415 6.945 -5.279 1.00 10.00 O ATOM 343 CB ASN A 23 8.565 4.366 -3.207 1.00 10.00 C ATOM 344 CG ASN A 23 9.958 4.584 -2.628 1.00 10.00 C ATOM 345 OD1 ASN A 23 10.147 5.388 -1.719 1.00 10.00 O ATOM 346 ND2 ASN A 23 10.945 3.884 -3.170 1.00 10.00 N ATOM 0 H ASN A 23 6.550 4.603 -4.694 1.00 10.00 H new ATOM 0 HA ASN A 23 7.511 6.027 -2.364 1.00 10.00 H new ATOM 0 HB2 ASN A 23 8.014 3.682 -2.562 1.00 10.00 H new ATOM 0 HB3 ASN A 23 8.655 3.884 -4.180 1.00 10.00 H new ATOM 0 HD21 ASN A 23 11.900 4.004 -2.833 1.00 10.00 H new ATOM 0 HD22 ASN A 23 10.749 3.225 -3.924 1.00 10.00 H new ATOM 353 N GLY A 24 9.466 7.402 -3.359 1.00 10.00 N ATOM 354 CA GLY A 24 10.378 8.351 -3.970 1.00 10.00 C ATOM 355 C GLY A 24 11.778 8.259 -3.393 1.00 10.00 C ATOM 356 O GLY A 24 12.602 9.147 -3.602 1.00 10.00 O ATOM 0 H GLY A 24 9.563 7.309 -2.348 1.00 10.00 H new ATOM 0 HA2 GLY A 24 10.418 8.173 -5.045 1.00 10.00 H new ATOM 0 HA3 GLY A 24 9.995 9.362 -3.829 1.00 10.00 H new ATOM 360 N CYS A 25 12.044 7.182 -2.660 1.00 10.00 N ATOM 361 CA CYS A 25 13.364 6.936 -2.105 1.00 10.00 C ATOM 362 C CYS A 25 14.224 6.271 -3.164 1.00 10.00 C ATOM 363 O CYS A 25 13.699 5.636 -4.076 1.00 10.00 O ATOM 364 CB CYS A 25 13.290 6.046 -0.858 1.00 10.00 C ATOM 365 SG CYS A 25 13.635 6.879 0.744 1.00 10.00 S ATOM 0 H CYS A 25 11.355 6.463 -2.437 1.00 10.00 H new ATOM 0 HA CYS A 25 13.802 7.888 -1.806 1.00 10.00 H new ATOM 0 HB2 CYS A 25 12.295 5.604 -0.809 1.00 10.00 H new ATOM 0 HB3 CYS A 25 13.997 5.225 -0.978 1.00 10.00 H new ATOM 370 N ALA A 26 15.530 6.407 -3.038 1.00 10.00 N ATOM 371 CA ALA A 26 16.451 5.882 -4.041 1.00 10.00 C ATOM 372 C ALA A 26 16.601 4.367 -3.951 1.00 10.00 C ATOM 373 O ALA A 26 17.220 3.750 -4.819 1.00 10.00 O ATOM 374 CB ALA A 26 17.807 6.559 -3.929 1.00 10.00 C ATOM 0 H ALA A 26 15.982 6.876 -2.253 1.00 10.00 H new ATOM 0 HA ALA A 26 16.023 6.106 -5.018 1.00 10.00 H new ATOM 0 HB1 ALA A 26 18.479 6.154 -4.685 1.00 10.00 H new ATOM 0 HB2 ALA A 26 17.692 7.632 -4.083 1.00 10.00 H new ATOM 0 HB3 ALA A 26 18.224 6.377 -2.938 1.00 10.00 H new ATOM 380 N ASP A 27 16.043 3.764 -2.910 1.00 10.00 N ATOM 381 CA ASP A 27 16.169 2.328 -2.717 1.00 10.00 C ATOM 382 C ASP A 27 14.807 1.640 -2.685 1.00 10.00 C ATOM 383 O ASP A 27 13.771 2.269 -2.442 1.00 10.00 O ATOM 384 CB ASP A 27 16.936 2.022 -1.427 1.00 10.00 C ATOM 385 CG ASP A 27 16.138 2.317 -0.169 1.00 10.00 C ATOM 386 OD1 ASP A 27 15.665 3.462 -0.012 1.00 10.00 O ATOM 387 OD2 ASP A 27 16.005 1.409 0.680 1.00 10.00 O ATOM 0 H ASP A 27 15.502 4.244 -2.191 1.00 10.00 H new ATOM 0 HA ASP A 27 16.726 1.936 -3.568 1.00 10.00 H new ATOM 0 HB2 ASP A 27 17.227 0.972 -1.426 1.00 10.00 H new ATOM 0 HB3 ASP A 27 17.855 2.608 -1.411 1.00 10.00 H new ATOM 392 N ALA A 28 14.829 0.347 -2.981 1.00 10.00 N ATOM 393 CA ALA A 28 13.648 -0.500 -2.916 1.00 10.00 C ATOM 394 C ALA A 28 13.255 -0.751 -1.472 1.00 10.00 C ATOM 395 O ALA A 28 14.016 -1.348 -0.713 1.00 10.00 O ATOM 396 CB ALA A 28 13.916 -1.827 -3.617 1.00 10.00 C ATOM 0 H ALA A 28 15.673 -0.145 -3.275 1.00 10.00 H new ATOM 0 HA ALA A 28 12.827 0.011 -3.420 1.00 10.00 H new ATOM 0 HB1 ALA A 28 13.026 -2.454 -3.563 1.00 10.00 H new ATOM 0 HB2 ALA A 28 14.167 -1.643 -4.662 1.00 10.00 H new ATOM 0 HB3 ALA A 28 14.748 -2.335 -3.129 1.00 10.00 H new ATOM 402 N VAL A 29 12.068 -0.307 -1.093 1.00 10.00 N ATOM 403 CA VAL A 29 11.618 -0.486 0.281 1.00 10.00 C ATOM 404 C VAL A 29 10.393 -1.360 0.356 1.00 10.00 C ATOM 405 O VAL A 29 9.479 -1.242 -0.446 1.00 10.00 O ATOM 406 CB VAL A 29 11.333 0.840 1.022 1.00 10.00 C ATOM 407 CG1 VAL A 29 12.593 1.678 1.149 1.00 10.00 C ATOM 408 CG2 VAL A 29 10.234 1.638 0.346 1.00 10.00 C ATOM 0 H VAL A 29 11.407 0.172 -1.704 1.00 10.00 H new ATOM 0 HA VAL A 29 12.454 -0.973 0.784 1.00 10.00 H new ATOM 0 HB VAL A 29 10.988 0.579 2.023 1.00 10.00 H new ATOM 0 HG11 VAL A 29 12.362 2.605 1.674 1.00 10.00 H new ATOM 0 HG12 VAL A 29 13.345 1.122 1.708 1.00 10.00 H new ATOM 0 HG13 VAL A 29 12.977 1.910 0.156 1.00 10.00 H new ATOM 0 HG21 VAL A 29 10.064 2.563 0.897 1.00 10.00 H new ATOM 0 HG22 VAL A 29 10.532 1.874 -0.676 1.00 10.00 H new ATOM 0 HG23 VAL A 29 9.316 1.051 0.330 1.00 10.00 H new ATOM 418 N SER A 30 10.371 -2.227 1.341 1.00 10.00 N ATOM 419 CA SER A 30 9.268 -3.137 1.512 1.00 10.00 C ATOM 420 C SER A 30 8.218 -2.489 2.373 1.00 10.00 C ATOM 421 O SER A 30 8.473 -2.117 3.513 1.00 10.00 O ATOM 422 CB SER A 30 9.766 -4.437 2.123 1.00 10.00 C ATOM 423 OG SER A 30 10.894 -4.923 1.414 1.00 10.00 O ATOM 0 H SER A 30 11.110 -2.320 2.038 1.00 10.00 H new ATOM 0 HA SER A 30 8.821 -3.371 0.546 1.00 10.00 H new ATOM 0 HB2 SER A 30 10.029 -4.276 3.169 1.00 10.00 H new ATOM 0 HB3 SER A 30 8.970 -5.182 2.105 1.00 10.00 H new ATOM 0 HG SER A 30 11.202 -5.759 1.822 1.00 10.00 H new ATOM 429 N VAL A 31 7.061 -2.288 1.794 1.00 10.00 N ATOM 430 CA VAL A 31 5.970 -1.672 2.491 1.00 10.00 C ATOM 431 C VAL A 31 4.842 -2.670 2.704 1.00 10.00 C ATOM 432 O VAL A 31 4.810 -3.731 2.098 1.00 10.00 O ATOM 433 CB VAL A 31 5.454 -0.431 1.716 1.00 10.00 C ATOM 434 CG1 VAL A 31 6.601 0.300 1.021 1.00 10.00 C ATOM 435 CG2 VAL A 31 4.373 -0.806 0.704 1.00 10.00 C ATOM 0 H VAL A 31 6.853 -2.547 0.830 1.00 10.00 H new ATOM 0 HA VAL A 31 6.331 -1.343 3.465 1.00 10.00 H new ATOM 0 HB VAL A 31 5.008 0.241 2.449 1.00 10.00 H new ATOM 0 HG11 VAL A 31 6.210 1.165 0.486 1.00 10.00 H new ATOM 0 HG12 VAL A 31 7.326 0.631 1.765 1.00 10.00 H new ATOM 0 HG13 VAL A 31 7.087 -0.374 0.315 1.00 10.00 H new ATOM 0 HG21 VAL A 31 4.037 0.090 0.182 1.00 10.00 H new ATOM 0 HG22 VAL A 31 4.780 -1.515 -0.017 1.00 10.00 H new ATOM 0 HG23 VAL A 31 3.530 -1.260 1.224 1.00 10.00 H new ATOM 445 N THR A 32 3.950 -2.322 3.594 1.00 10.00 N ATOM 446 CA THR A 32 2.781 -3.126 3.903 1.00 10.00 C ATOM 447 C THR A 32 1.620 -2.203 4.278 1.00 10.00 C ATOM 448 O THR A 32 1.844 -1.077 4.719 1.00 10.00 O ATOM 449 CB THR A 32 3.090 -4.139 5.044 1.00 10.00 C ATOM 450 OG1 THR A 32 1.894 -4.584 5.671 1.00 10.00 O ATOM 451 CG2 THR A 32 4.002 -3.549 6.102 1.00 10.00 C ATOM 0 H THR A 32 4.010 -1.460 4.137 1.00 10.00 H new ATOM 0 HA THR A 32 2.500 -3.707 3.025 1.00 10.00 H new ATOM 0 HB THR A 32 3.598 -4.981 4.574 1.00 10.00 H new ATOM 0 HG1 THR A 32 2.115 -5.220 6.383 1.00 10.00 H new ATOM 0 HG21 THR A 32 4.189 -4.292 6.877 1.00 10.00 H new ATOM 0 HG22 THR A 32 4.947 -3.255 5.645 1.00 10.00 H new ATOM 0 HG23 THR A 32 3.526 -2.674 6.546 1.00 10.00 H new ATOM 459 N VAL A 33 0.389 -2.658 4.074 1.00 10.00 N ATOM 460 CA VAL A 33 -0.777 -1.814 4.294 1.00 10.00 C ATOM 461 C VAL A 33 -1.802 -2.522 5.153 1.00 10.00 C ATOM 462 O VAL A 33 -2.084 -3.704 4.957 1.00 10.00 O ATOM 463 CB VAL A 33 -1.462 -1.396 2.976 1.00 10.00 C ATOM 464 CG1 VAL A 33 -1.260 0.083 2.705 1.00 10.00 C ATOM 465 CG2 VAL A 33 -0.950 -2.223 1.814 1.00 10.00 C ATOM 0 H VAL A 33 0.174 -3.604 3.758 1.00 10.00 H new ATOM 0 HA VAL A 33 -0.408 -0.920 4.797 1.00 10.00 H new ATOM 0 HB VAL A 33 -2.531 -1.581 3.083 1.00 10.00 H new ATOM 0 HG11 VAL A 33 -1.752 0.352 1.771 1.00 10.00 H new ATOM 0 HG12 VAL A 33 -1.688 0.664 3.521 1.00 10.00 H new ATOM 0 HG13 VAL A 33 -0.194 0.297 2.628 1.00 10.00 H new ATOM 0 HG21 VAL A 33 -1.448 -1.909 0.897 1.00 10.00 H new ATOM 0 HG22 VAL A 33 0.125 -2.079 1.711 1.00 10.00 H new ATOM 0 HG23 VAL A 33 -1.159 -3.277 1.998 1.00 10.00 H new ATOM 475 N GLU A 34 -2.373 -1.789 6.085 1.00 10.00 N ATOM 476 CA GLU A 34 -3.373 -2.343 6.978 1.00 10.00 C ATOM 477 C GLU A 34 -4.755 -1.927 6.486 1.00 10.00 C ATOM 478 O GLU A 34 -5.055 -0.735 6.416 1.00 10.00 O ATOM 479 CB GLU A 34 -3.138 -1.835 8.402 1.00 10.00 C ATOM 480 CG GLU A 34 -3.881 -2.623 9.468 1.00 10.00 C ATOM 481 CD GLU A 34 -3.327 -4.026 9.648 1.00 10.00 C ATOM 482 OE1 GLU A 34 -2.176 -4.154 10.111 1.00 10.00 O ATOM 483 OE2 GLU A 34 -4.047 -5.004 9.344 1.00 10.00 O ATOM 0 H GLU A 34 -2.162 -0.804 6.246 1.00 10.00 H new ATOM 0 HA GLU A 34 -3.303 -3.431 6.986 1.00 10.00 H new ATOM 0 HB2 GLU A 34 -2.070 -1.869 8.618 1.00 10.00 H new ATOM 0 HB3 GLU A 34 -3.442 -0.790 8.459 1.00 10.00 H new ATOM 0 HG2 GLU A 34 -3.823 -2.089 10.416 1.00 10.00 H new ATOM 0 HG3 GLU A 34 -4.936 -2.684 9.201 1.00 10.00 H new ATOM 490 N TYR A 35 -5.573 -2.898 6.098 1.00 10.00 N ATOM 491 CA TYR A 35 -6.907 -2.589 5.600 1.00 10.00 C ATOM 492 C TYR A 35 -7.926 -2.610 6.724 1.00 10.00 C ATOM 493 O TYR A 35 -7.687 -3.179 7.788 1.00 10.00 O ATOM 494 CB TYR A 35 -7.366 -3.556 4.498 1.00 10.00 C ATOM 495 CG TYR A 35 -6.402 -3.712 3.356 1.00 10.00 C ATOM 496 CD1 TYR A 35 -5.387 -4.649 3.423 1.00 10.00 C ATOM 497 CD2 TYR A 35 -6.485 -2.911 2.224 1.00 10.00 C ATOM 498 CE1 TYR A 35 -4.479 -4.791 2.394 1.00 10.00 C ATOM 499 CE2 TYR A 35 -5.582 -3.050 1.189 1.00 10.00 C ATOM 500 CZ TYR A 35 -4.664 -4.004 1.213 1.00 10.00 C ATOM 501 OH TYR A 35 -3.676 -4.133 0.263 1.00 10.00 O ATOM 0 H TYR A 35 -5.341 -3.891 6.118 1.00 10.00 H new ATOM 0 HA TYR A 35 -6.843 -1.588 5.173 1.00 10.00 H new ATOM 0 HB2 TYR A 35 -7.542 -4.535 4.943 1.00 10.00 H new ATOM 0 HB3 TYR A 35 -8.321 -3.209 4.104 1.00 10.00 H new ATOM 0 HD1 TYR A 35 -5.304 -5.280 4.295 1.00 10.00 H new ATOM 0 HD2 TYR A 35 -7.267 -2.169 2.153 1.00 10.00 H new ATOM 0 HE1 TYR A 35 -3.650 -5.478 2.478 1.00 10.00 H new ATOM 0 HE2 TYR A 35 -5.625 -2.372 0.349 1.00 10.00 H new ATOM 0 HH TYR A 35 -4.083 -4.310 -0.611 1.00 10.00 H new ATOM 511 N THR A 36 -9.056 -1.967 6.459 1.00 10.00 N ATOM 512 CA THR A 36 -10.209 -1.965 7.353 1.00 10.00 C ATOM 513 C THR A 36 -10.586 -3.378 7.836 1.00 10.00 C ATOM 514 O THR A 36 -11.037 -3.555 8.965 1.00 10.00 O ATOM 515 CB THR A 36 -11.415 -1.300 6.638 1.00 10.00 C ATOM 516 OG1 THR A 36 -11.093 0.057 6.331 1.00 10.00 O ATOM 517 CG2 THR A 36 -12.689 -1.345 7.479 1.00 10.00 C ATOM 0 H THR A 36 -9.200 -1.425 5.607 1.00 10.00 H new ATOM 0 HA THR A 36 -9.938 -1.393 8.240 1.00 10.00 H new ATOM 0 HB THR A 36 -11.608 -1.864 5.725 1.00 10.00 H new ATOM 0 HG1 THR A 36 -10.312 0.082 5.740 1.00 10.00 H new ATOM 0 HG21 THR A 36 -13.502 -0.867 6.933 1.00 10.00 H new ATOM 0 HG22 THR A 36 -12.952 -2.382 7.686 1.00 10.00 H new ATOM 0 HG23 THR A 36 -12.523 -0.818 8.419 1.00 10.00 H new ATOM 525 N HIS A 37 -10.383 -4.382 6.989 1.00 10.00 N ATOM 526 CA HIS A 37 -10.618 -5.765 7.392 1.00 10.00 C ATOM 527 C HIS A 37 -9.294 -6.506 7.502 1.00 10.00 C ATOM 528 O HIS A 37 -8.856 -6.859 8.596 1.00 10.00 O ATOM 529 CB HIS A 37 -11.549 -6.489 6.412 1.00 10.00 C ATOM 530 CG HIS A 37 -12.975 -6.020 6.464 1.00 10.00 C ATOM 531 ND1 HIS A 37 -13.943 -6.651 7.213 1.00 10.00 N ATOM 532 CD2 HIS A 37 -13.595 -4.983 5.853 1.00 10.00 C ATOM 533 CE1 HIS A 37 -15.094 -6.024 7.060 1.00 10.00 C ATOM 534 NE2 HIS A 37 -14.909 -5.009 6.240 1.00 10.00 N ATOM 0 H HIS A 37 -10.060 -4.267 6.029 1.00 10.00 H new ATOM 0 HA HIS A 37 -11.108 -5.751 8.366 1.00 10.00 H new ATOM 0 HB2 HIS A 37 -11.170 -6.354 5.399 1.00 10.00 H new ATOM 0 HB3 HIS A 37 -11.521 -7.558 6.623 1.00 10.00 H new ATOM 0 HD2 HIS A 37 -13.138 -4.268 5.185 1.00 10.00 H new ATOM 0 HE1 HIS A 37 -16.029 -6.296 7.527 1.00 10.00 H new ATOM 0 HE2 HIS A 37 -15.628 -4.350 5.942 1.00 10.00 H new ATOM 543 N GLY A 38 -8.661 -6.747 6.365 1.00 10.00 N ATOM 544 CA GLY A 38 -7.343 -7.351 6.369 1.00 10.00 C ATOM 545 C GLY A 38 -7.133 -8.272 5.185 1.00 10.00 C ATOM 546 O GLY A 38 -6.872 -9.465 5.361 1.00 10.00 O ATOM 0 H GLY A 38 -9.035 -6.536 5.440 1.00 10.00 H new ATOM 0 HA2 GLY A 38 -6.586 -6.567 6.356 1.00 10.00 H new ATOM 0 HA3 GLY A 38 -7.205 -7.912 7.293 1.00 10.00 H new ATOM 550 N GLN A 39 -7.277 -7.726 3.984 1.00 10.00 N ATOM 551 CA GLN A 39 -7.034 -8.475 2.759 1.00 10.00 C ATOM 552 C GLN A 39 -5.574 -8.908 2.673 1.00 10.00 C ATOM 553 O GLN A 39 -4.694 -8.276 3.262 1.00 10.00 O ATOM 554 CB GLN A 39 -7.397 -7.627 1.530 1.00 10.00 C ATOM 555 CG GLN A 39 -8.670 -8.068 0.812 1.00 10.00 C ATOM 556 CD GLN A 39 -8.529 -9.421 0.128 1.00 10.00 C ATOM 557 OE1 GLN A 39 -7.792 -10.299 0.582 1.00 10.00 O ATOM 558 NE2 GLN A 39 -9.219 -9.595 -0.988 1.00 10.00 N ATOM 0 H GLN A 39 -7.563 -6.759 3.833 1.00 10.00 H new ATOM 0 HA GLN A 39 -7.664 -9.364 2.776 1.00 10.00 H new ATOM 0 HB2 GLN A 39 -7.511 -6.589 1.841 1.00 10.00 H new ATOM 0 HB3 GLN A 39 -6.567 -7.659 0.824 1.00 10.00 H new ATOM 0 HG2 GLN A 39 -9.488 -8.114 1.530 1.00 10.00 H new ATOM 0 HG3 GLN A 39 -8.940 -7.318 0.069 1.00 10.00 H new ATOM 0 HE21 GLN A 39 -9.820 -8.849 -1.337 1.00 10.00 H new ATOM 0 HE22 GLN A 39 -9.150 -10.475 -1.499 1.00 10.00 H new ATOM 567 N TRP A 40 -5.328 -9.982 1.939 1.00 10.00 N ATOM 568 CA TRP A 40 -3.984 -10.503 1.768 1.00 10.00 C ATOM 569 C TRP A 40 -3.206 -9.640 0.777 1.00 10.00 C ATOM 570 O TRP A 40 -3.448 -9.687 -0.432 1.00 10.00 O ATOM 571 CB TRP A 40 -4.051 -11.960 1.300 1.00 10.00 C ATOM 572 CG TRP A 40 -2.717 -12.592 1.057 1.00 10.00 C ATOM 573 CD1 TRP A 40 -2.209 -12.970 -0.150 1.00 10.00 C ATOM 574 CD2 TRP A 40 -1.725 -12.924 2.037 1.00 10.00 C ATOM 575 NE1 TRP A 40 -0.960 -13.520 0.014 1.00 10.00 N ATOM 576 CE2 TRP A 40 -0.641 -13.503 1.350 1.00 10.00 C ATOM 577 CE3 TRP A 40 -1.645 -12.789 3.428 1.00 10.00 C ATOM 578 CZ2 TRP A 40 0.507 -13.943 2.005 1.00 10.00 C ATOM 579 CZ3 TRP A 40 -0.505 -13.225 4.077 1.00 10.00 C ATOM 580 CH2 TRP A 40 0.558 -13.797 3.366 1.00 10.00 C ATOM 0 H TRP A 40 -6.049 -10.512 1.449 1.00 10.00 H new ATOM 0 HA TRP A 40 -3.459 -10.472 2.723 1.00 10.00 H new ATOM 0 HB2 TRP A 40 -4.586 -12.545 2.048 1.00 10.00 H new ATOM 0 HB3 TRP A 40 -4.635 -12.007 0.381 1.00 10.00 H new ATOM 0 HD1 TRP A 40 -2.714 -12.854 -1.097 1.00 10.00 H new ATOM 0 HE1 TRP A 40 -0.367 -13.881 -0.733 1.00 10.00 H new ATOM 0 HE3 TRP A 40 -2.460 -12.351 3.985 1.00 10.00 H new ATOM 0 HZ2 TRP A 40 1.328 -14.384 1.459 1.00 10.00 H new ATOM 0 HZ3 TRP A 40 -0.433 -13.123 5.150 1.00 10.00 H new ATOM 0 HH2 TRP A 40 1.435 -14.129 3.902 1.00 10.00 H new ATOM 591 N ALA A 41 -2.276 -8.854 1.307 1.00 10.00 N ATOM 592 CA ALA A 41 -1.515 -7.888 0.514 1.00 10.00 C ATOM 593 C ALA A 41 -0.394 -7.207 1.310 1.00 10.00 C ATOM 594 O ALA A 41 0.660 -6.959 0.739 1.00 10.00 O ATOM 595 CB ALA A 41 -2.415 -6.806 -0.065 1.00 10.00 C ATOM 0 H ALA A 41 -2.027 -8.866 2.296 1.00 10.00 H new ATOM 0 HA ALA A 41 -1.065 -8.472 -0.289 1.00 10.00 H new ATOM 0 HB1 ALA A 41 -1.815 -6.107 -0.648 1.00 10.00 H new ATOM 0 HB2 ALA A 41 -3.166 -7.264 -0.709 1.00 10.00 H new ATOM 0 HB3 ALA A 41 -2.909 -6.271 0.746 1.00 10.00 H new ATOM 601 N PRO A 42 -0.638 -6.830 2.607 1.00 10.00 N ATOM 602 CA PRO A 42 0.327 -6.111 3.479 1.00 10.00 C ATOM 603 C PRO A 42 1.770 -6.659 3.505 1.00 10.00 C ATOM 604 O PRO A 42 2.216 -7.161 4.536 1.00 10.00 O ATOM 605 CB PRO A 42 -0.308 -6.232 4.892 1.00 10.00 C ATOM 606 CG PRO A 42 -1.459 -7.159 4.743 1.00 10.00 C ATOM 607 CD PRO A 42 -1.908 -6.996 3.332 1.00 10.00 C ATOM 0 HA PRO A 42 0.463 -5.097 3.103 1.00 10.00 H new ATOM 0 HB2 PRO A 42 0.413 -6.617 5.613 1.00 10.00 H new ATOM 0 HB3 PRO A 42 -0.635 -5.259 5.258 1.00 10.00 H new ATOM 0 HG2 PRO A 42 -1.165 -8.189 4.947 1.00 10.00 H new ATOM 0 HG3 PRO A 42 -2.258 -6.911 5.442 1.00 10.00 H new ATOM 0 HD2 PRO A 42 -2.464 -7.865 2.981 1.00 10.00 H new ATOM 0 HD3 PRO A 42 -2.559 -6.130 3.212 1.00 10.00 H new ATOM 615 N CYS A 43 2.478 -6.536 2.375 1.00 10.00 N ATOM 616 CA CYS A 43 3.926 -6.775 2.277 1.00 10.00 C ATOM 617 C CYS A 43 4.359 -6.788 0.808 1.00 10.00 C ATOM 618 O CYS A 43 4.101 -7.740 0.080 1.00 10.00 O ATOM 619 CB CYS A 43 4.346 -8.069 2.975 1.00 10.00 C ATOM 620 SG CYS A 43 5.322 -7.797 4.494 1.00 10.00 S ATOM 0 H CYS A 43 2.055 -6.263 1.488 1.00 10.00 H new ATOM 0 HA CYS A 43 4.430 -5.957 2.792 1.00 10.00 H new ATOM 0 HB2 CYS A 43 3.454 -8.643 3.224 1.00 10.00 H new ATOM 0 HB3 CYS A 43 4.930 -8.673 2.281 1.00 10.00 H new ATOM 625 N ARG A 44 4.995 -5.706 0.379 1.00 10.00 N ATOM 626 CA ARG A 44 5.410 -5.528 -1.003 1.00 10.00 C ATOM 627 C ARG A 44 6.636 -4.632 -1.068 1.00 10.00 C ATOM 628 O ARG A 44 6.625 -3.534 -0.524 1.00 10.00 O ATOM 629 CB ARG A 44 4.284 -4.878 -1.815 1.00 10.00 C ATOM 630 CG ARG A 44 3.254 -5.844 -2.371 1.00 10.00 C ATOM 631 CD ARG A 44 3.688 -6.408 -3.716 1.00 10.00 C ATOM 632 NE ARG A 44 4.661 -7.494 -3.599 1.00 10.00 N ATOM 633 CZ ARG A 44 5.501 -7.839 -4.575 1.00 10.00 C ATOM 634 NH1 ARG A 44 5.555 -7.133 -5.700 1.00 10.00 N ATOM 635 NH2 ARG A 44 6.296 -8.887 -4.437 1.00 10.00 N ATOM 0 H ARG A 44 5.238 -4.923 0.986 1.00 10.00 H new ATOM 0 HA ARG A 44 5.645 -6.508 -1.419 1.00 10.00 H new ATOM 0 HB2 ARG A 44 3.774 -4.151 -1.183 1.00 10.00 H new ATOM 0 HB3 ARG A 44 4.726 -4.325 -2.644 1.00 10.00 H new ATOM 0 HG2 ARG A 44 3.101 -6.660 -1.665 1.00 10.00 H new ATOM 0 HG3 ARG A 44 2.297 -5.334 -2.481 1.00 10.00 H new ATOM 0 HD2 ARG A 44 2.810 -6.771 -4.251 1.00 10.00 H new ATOM 0 HD3 ARG A 44 4.118 -5.607 -4.317 1.00 10.00 H new ATOM 0 HE ARG A 44 4.699 -8.016 -2.723 1.00 10.00 H new ATOM 0 HH11 ARG A 44 4.951 -6.320 -5.822 1.00 10.00 H new ATOM 0 HH12 ARG A 44 6.201 -7.404 -6.442 1.00 10.00 H new ATOM 0 HH21 ARG A 44 6.269 -9.438 -3.579 1.00 10.00 H new ATOM 0 HH22 ARG A 44 6.936 -9.144 -5.189 1.00 10.00 H new ATOM 649 N VAL A 45 7.685 -5.083 -1.727 1.00 10.00 N ATOM 650 CA VAL A 45 8.844 -4.228 -1.935 1.00 10.00 C ATOM 651 C VAL A 45 8.587 -3.284 -3.098 1.00 10.00 C ATOM 652 O VAL A 45 8.098 -3.690 -4.156 1.00 10.00 O ATOM 653 CB VAL A 45 10.150 -5.033 -2.159 1.00 10.00 C ATOM 654 CG1 VAL A 45 9.861 -6.332 -2.874 1.00 10.00 C ATOM 655 CG2 VAL A 45 11.187 -4.216 -2.932 1.00 10.00 C ATOM 0 H VAL A 45 7.762 -6.020 -2.123 1.00 10.00 H new ATOM 0 HA VAL A 45 8.991 -3.650 -1.023 1.00 10.00 H new ATOM 0 HB VAL A 45 10.568 -5.260 -1.178 1.00 10.00 H new ATOM 0 HG11 VAL A 45 10.791 -6.881 -3.021 1.00 10.00 H new ATOM 0 HG12 VAL A 45 9.176 -6.932 -2.275 1.00 10.00 H new ATOM 0 HG13 VAL A 45 9.407 -6.121 -3.842 1.00 10.00 H new ATOM 0 HG21 VAL A 45 12.089 -4.811 -3.071 1.00 10.00 H new ATOM 0 HG22 VAL A 45 10.781 -3.940 -3.905 1.00 10.00 H new ATOM 0 HG23 VAL A 45 11.430 -3.313 -2.371 1.00 10.00 H new ATOM 665 N ILE A 46 8.893 -2.025 -2.873 1.00 10.00 N ATOM 666 CA ILE A 46 8.664 -0.989 -3.834 1.00 10.00 C ATOM 667 C ILE A 46 9.928 -0.745 -4.612 1.00 10.00 C ATOM 668 O ILE A 46 11.029 -0.913 -4.094 1.00 10.00 O ATOM 669 CB ILE A 46 8.263 0.332 -3.137 1.00 10.00 C ATOM 670 CG1 ILE A 46 7.149 1.030 -3.888 1.00 10.00 C ATOM 671 CG2 ILE A 46 9.454 1.248 -2.973 1.00 10.00 C ATOM 672 CD1 ILE A 46 5.784 0.590 -3.424 1.00 10.00 C ATOM 0 H ILE A 46 9.313 -1.696 -2.004 1.00 10.00 H new ATOM 0 HA ILE A 46 7.857 -1.308 -4.493 1.00 10.00 H new ATOM 0 HB ILE A 46 7.894 0.080 -2.143 1.00 10.00 H new ATOM 0 HG12 ILE A 46 7.245 2.108 -3.757 1.00 10.00 H new ATOM 0 HG13 ILE A 46 7.250 0.828 -4.954 1.00 10.00 H new ATOM 0 HG21 ILE A 46 9.140 2.168 -2.480 1.00 10.00 H new ATOM 0 HG22 ILE A 46 10.213 0.753 -2.368 1.00 10.00 H new ATOM 0 HG23 ILE A 46 9.869 1.485 -3.953 1.00 10.00 H new ATOM 0 HD11 ILE A 46 5.019 1.119 -3.992 1.00 10.00 H new ATOM 0 HD12 ILE A 46 5.675 -0.483 -3.580 1.00 10.00 H new ATOM 0 HD13 ILE A 46 5.670 0.816 -2.364 1.00 10.00 H new ATOM 684 N GLU A 47 9.766 -0.382 -5.847 1.00 10.00 N ATOM 685 CA GLU A 47 10.867 0.101 -6.625 1.00 10.00 C ATOM 686 C GLU A 47 11.034 1.586 -6.328 1.00 10.00 C ATOM 687 O GLU A 47 10.047 2.274 -6.075 1.00 10.00 O ATOM 688 CB GLU A 47 10.607 -0.178 -8.100 1.00 10.00 C ATOM 689 CG GLU A 47 10.177 -1.614 -8.336 1.00 10.00 C ATOM 690 CD GLU A 47 10.064 -1.958 -9.805 1.00 10.00 C ATOM 691 OE1 GLU A 47 11.090 -2.324 -10.416 1.00 10.00 O ATOM 692 OE2 GLU A 47 8.949 -1.852 -10.364 1.00 10.00 O ATOM 0 H GLU A 47 8.875 -0.411 -6.342 1.00 10.00 H new ATOM 0 HA GLU A 47 11.796 -0.408 -6.368 1.00 10.00 H new ATOM 0 HB2 GLU A 47 9.834 0.498 -8.467 1.00 10.00 H new ATOM 0 HB3 GLU A 47 11.510 0.030 -8.674 1.00 10.00 H new ATOM 0 HG2 GLU A 47 10.894 -2.286 -7.864 1.00 10.00 H new ATOM 0 HG3 GLU A 47 9.215 -1.785 -7.852 1.00 10.00 H new ATOM 699 N PRO A 48 12.277 2.070 -6.240 1.00 10.00 N ATOM 700 CA PRO A 48 12.568 3.489 -6.066 1.00 10.00 C ATOM 701 C PRO A 48 11.783 4.366 -7.037 1.00 10.00 C ATOM 702 O PRO A 48 12.191 4.561 -8.184 1.00 10.00 O ATOM 703 CB PRO A 48 14.058 3.607 -6.367 1.00 10.00 C ATOM 704 CG PRO A 48 14.628 2.234 -6.248 1.00 10.00 C ATOM 705 CD PRO A 48 13.486 1.248 -6.251 1.00 10.00 C ATOM 0 HA PRO A 48 12.292 3.825 -5.067 1.00 10.00 H new ATOM 0 HB2 PRO A 48 14.220 4.008 -7.367 1.00 10.00 H new ATOM 0 HB3 PRO A 48 14.542 4.289 -5.668 1.00 10.00 H new ATOM 0 HG2 PRO A 48 15.307 2.031 -7.076 1.00 10.00 H new ATOM 0 HG3 PRO A 48 15.208 2.141 -5.330 1.00 10.00 H new ATOM 0 HD2 PRO A 48 13.520 0.607 -7.132 1.00 10.00 H new ATOM 0 HD3 PRO A 48 13.527 0.594 -5.380 1.00 10.00 H new ATOM 713 N GLY A 49 10.639 4.863 -6.586 1.00 10.00 N ATOM 714 CA GLY A 49 9.827 5.708 -7.440 1.00 10.00 C ATOM 715 C GLY A 49 8.707 4.936 -8.107 1.00 10.00 C ATOM 716 O GLY A 49 8.095 5.414 -9.061 1.00 10.00 O ATOM 0 H GLY A 49 10.261 4.699 -5.653 1.00 10.00 H new ATOM 0 HA2 GLY A 49 9.405 6.521 -6.849 1.00 10.00 H new ATOM 0 HA3 GLY A 49 10.458 6.163 -8.204 1.00 10.00 H new ATOM 720 N GLY A 50 8.446 3.734 -7.616 1.00 10.00 N ATOM 721 CA GLY A 50 7.412 2.904 -8.186 1.00 10.00 C ATOM 722 C GLY A 50 6.147 2.897 -7.357 1.00 10.00 C ATOM 723 O GLY A 50 6.027 3.650 -6.384 1.00 10.00 O ATOM 0 H GLY A 50 8.938 3.318 -6.826 1.00 10.00 H new ATOM 0 HA2 GLY A 50 7.181 3.257 -9.191 1.00 10.00 H new ATOM 0 HA3 GLY A 50 7.783 1.884 -8.284 1.00 10.00 H new ATOM 727 N TRP A 51 5.219 2.034 -7.735 1.00 10.00 N ATOM 728 CA TRP A 51 3.938 1.925 -7.056 1.00 10.00 C ATOM 729 C TRP A 51 3.737 0.535 -6.480 1.00 10.00 C ATOM 730 O TRP A 51 4.447 -0.412 -6.824 1.00 10.00 O ATOM 731 CB TRP A 51 2.778 2.238 -8.012 1.00 10.00 C ATOM 732 CG TRP A 51 2.446 3.694 -8.143 1.00 10.00 C ATOM 733 CD1 TRP A 51 3.204 4.750 -7.746 1.00 10.00 C ATOM 734 CD2 TRP A 51 1.252 4.253 -8.712 1.00 10.00 C ATOM 735 NE1 TRP A 51 2.565 5.926 -8.045 1.00 10.00 N ATOM 736 CE2 TRP A 51 1.367 5.648 -8.637 1.00 10.00 C ATOM 737 CE3 TRP A 51 0.097 3.708 -9.278 1.00 10.00 C ATOM 738 CZ2 TRP A 51 0.375 6.505 -9.103 1.00 10.00 C ATOM 739 CZ3 TRP A 51 -0.884 4.557 -9.748 1.00 10.00 C ATOM 740 CH2 TRP A 51 -0.740 5.944 -9.657 1.00 10.00 C ATOM 0 H TRP A 51 5.331 1.391 -8.519 1.00 10.00 H new ATOM 0 HA TRP A 51 3.946 2.653 -6.245 1.00 10.00 H new ATOM 0 HB2 TRP A 51 3.023 1.846 -8.999 1.00 10.00 H new ATOM 0 HB3 TRP A 51 1.890 1.707 -7.669 1.00 10.00 H new ATOM 0 HD1 TRP A 51 4.168 4.674 -7.265 1.00 10.00 H new ATOM 0 HE1 TRP A 51 2.928 6.860 -7.855 1.00 10.00 H new ATOM 0 HE3 TRP A 51 -0.026 2.637 -9.347 1.00 10.00 H new ATOM 0 HZ2 TRP A 51 0.483 7.577 -9.029 1.00 10.00 H new ATOM 0 HZ3 TRP A 51 -1.777 4.143 -10.193 1.00 10.00 H new ATOM 0 HH2 TRP A 51 -1.525 6.584 -10.032 1.00 10.00 H new ATOM 751 N ALA A 52 2.754 0.441 -5.605 1.00 10.00 N ATOM 752 CA ALA A 52 2.301 -0.816 -5.067 1.00 10.00 C ATOM 753 C ALA A 52 0.795 -0.762 -4.993 1.00 10.00 C ATOM 754 O ALA A 52 0.227 0.029 -4.243 1.00 10.00 O ATOM 755 CB ALA A 52 2.915 -1.086 -3.701 1.00 10.00 C ATOM 0 H ALA A 52 2.245 1.249 -5.247 1.00 10.00 H new ATOM 0 HA ALA A 52 2.616 -1.637 -5.711 1.00 10.00 H new ATOM 0 HB1 ALA A 52 2.553 -2.042 -3.322 1.00 10.00 H new ATOM 0 HB2 ALA A 52 4.001 -1.118 -3.790 1.00 10.00 H new ATOM 0 HB3 ALA A 52 2.631 -0.291 -3.011 1.00 10.00 H new ATOM 761 N THR A 53 0.163 -1.551 -5.826 1.00 10.00 N ATOM 762 CA THR A 53 -1.277 -1.556 -5.932 1.00 10.00 C ATOM 763 C THR A 53 -1.885 -2.340 -4.799 1.00 10.00 C ATOM 764 O THR A 53 -1.535 -3.500 -4.561 1.00 10.00 O ATOM 765 CB THR A 53 -1.694 -2.176 -7.275 1.00 10.00 C ATOM 766 OG1 THR A 53 -1.037 -1.486 -8.345 1.00 10.00 O ATOM 767 CG2 THR A 53 -3.205 -2.122 -7.467 1.00 10.00 C ATOM 0 H THR A 53 0.631 -2.208 -6.450 1.00 10.00 H new ATOM 0 HA THR A 53 -1.637 -0.528 -5.878 1.00 10.00 H new ATOM 0 HB THR A 53 -1.396 -3.225 -7.276 1.00 10.00 H new ATOM 0 HG1 THR A 53 -1.623 -0.779 -8.687 1.00 10.00 H new ATOM 0 HG21 THR A 53 -3.466 -2.569 -8.426 1.00 10.00 H new ATOM 0 HG22 THR A 53 -3.694 -2.675 -6.665 1.00 10.00 H new ATOM 0 HG23 THR A 53 -3.537 -1.084 -7.447 1.00 10.00 H new ATOM 775 N PHE A 54 -2.804 -1.704 -4.106 1.00 10.00 N ATOM 776 CA PHE A 54 -3.445 -2.322 -2.975 1.00 10.00 C ATOM 777 C PHE A 54 -4.929 -2.075 -3.072 1.00 10.00 C ATOM 778 O PHE A 54 -5.349 -1.044 -3.603 1.00 10.00 O ATOM 779 CB PHE A 54 -2.861 -1.793 -1.649 1.00 10.00 C ATOM 780 CG PHE A 54 -1.432 -2.200 -1.426 1.00 10.00 C ATOM 781 CD1 PHE A 54 -1.088 -3.543 -1.350 1.00 10.00 C ATOM 782 CD2 PHE A 54 -0.431 -1.249 -1.301 1.00 10.00 C ATOM 783 CE1 PHE A 54 0.218 -3.929 -1.154 1.00 10.00 C ATOM 784 CE2 PHE A 54 0.877 -1.635 -1.107 1.00 10.00 C ATOM 785 CZ PHE A 54 1.205 -2.973 -1.034 1.00 10.00 C ATOM 0 H PHE A 54 -3.122 -0.757 -4.310 1.00 10.00 H new ATOM 0 HA PHE A 54 -3.261 -3.396 -2.986 1.00 10.00 H new ATOM 0 HB2 PHE A 54 -2.928 -0.705 -1.639 1.00 10.00 H new ATOM 0 HB3 PHE A 54 -3.469 -2.157 -0.821 1.00 10.00 H new ATOM 0 HD1 PHE A 54 -1.857 -4.296 -1.446 1.00 10.00 H new ATOM 0 HD2 PHE A 54 -0.678 -0.199 -1.356 1.00 10.00 H new ATOM 0 HE1 PHE A 54 0.470 -4.978 -1.094 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.650 -0.886 -1.012 1.00 10.00 H new ATOM 0 HZ PHE A 54 2.232 -3.271 -0.883 1.00 10.00 H new ATOM 795 N ALA A 55 -5.712 -3.039 -2.611 1.00 10.00 N ATOM 796 CA ALA A 55 -7.156 -2.971 -2.738 1.00 10.00 C ATOM 797 C ALA A 55 -7.689 -1.718 -2.068 1.00 10.00 C ATOM 798 O ALA A 55 -7.755 -1.631 -0.841 1.00 10.00 O ATOM 799 CB ALA A 55 -7.805 -4.223 -2.158 1.00 10.00 C ATOM 0 H ALA A 55 -5.368 -3.879 -2.145 1.00 10.00 H new ATOM 0 HA ALA A 55 -7.410 -2.922 -3.797 1.00 10.00 H new ATOM 0 HB1 ALA A 55 -8.888 -4.153 -2.263 1.00 10.00 H new ATOM 0 HB2 ALA A 55 -7.445 -5.101 -2.694 1.00 10.00 H new ATOM 0 HB3 ALA A 55 -7.547 -4.311 -1.103 1.00 10.00 H new ATOM 805 N GLY A 56 -8.017 -0.728 -2.889 1.00 10.00 N ATOM 806 CA GLY A 56 -8.593 0.482 -2.374 1.00 10.00 C ATOM 807 C GLY A 56 -9.980 0.219 -1.819 1.00 10.00 C ATOM 808 O GLY A 56 -10.476 -0.908 -1.907 1.00 10.00 O ATOM 0 H GLY A 56 -7.891 -0.749 -3.901 1.00 10.00 H new ATOM 0 HA2 GLY A 56 -7.954 0.891 -1.592 1.00 10.00 H new ATOM 0 HA3 GLY A 56 -8.648 1.230 -3.165 1.00 10.00 H new ATOM 812 N TYR A 57 -10.648 1.237 -1.292 1.00 10.00 N ATOM 813 CA TYR A 57 -11.920 0.995 -0.642 1.00 10.00 C ATOM 814 C TYR A 57 -13.035 0.856 -1.676 1.00 10.00 C ATOM 815 O TYR A 57 -13.491 1.831 -2.279 1.00 10.00 O ATOM 816 CB TYR A 57 -12.244 2.078 0.401 1.00 10.00 C ATOM 817 CG TYR A 57 -12.549 3.461 -0.154 1.00 10.00 C ATOM 818 CD1 TYR A 57 -11.534 4.249 -0.691 1.00 10.00 C ATOM 819 CD2 TYR A 57 -13.840 3.979 -0.143 1.00 10.00 C ATOM 820 CE1 TYR A 57 -11.797 5.506 -1.199 1.00 10.00 C ATOM 821 CE2 TYR A 57 -14.108 5.237 -0.650 1.00 10.00 C ATOM 822 CZ TYR A 57 -13.131 5.990 -1.164 1.00 10.00 C ATOM 823 OH TYR A 57 -13.352 7.245 -1.686 1.00 10.00 O ATOM 0 H TYR A 57 -10.339 2.209 -1.302 1.00 10.00 H new ATOM 0 HA TYR A 57 -11.844 0.052 -0.101 1.00 10.00 H new ATOM 0 HB2 TYR A 57 -13.100 1.746 0.988 1.00 10.00 H new ATOM 0 HB3 TYR A 57 -11.400 2.160 1.086 1.00 10.00 H new ATOM 0 HD1 TYR A 57 -10.523 3.870 -0.711 1.00 10.00 H new ATOM 0 HD2 TYR A 57 -14.646 3.389 0.268 1.00 10.00 H new ATOM 0 HE1 TYR A 57 -11.003 6.109 -1.615 1.00 10.00 H new ATOM 0 HE2 TYR A 57 -15.119 5.616 -0.630 1.00 10.00 H new ATOM 0 HH TYR A 57 -14.303 7.469 -1.608 1.00 10.00 H new ATOM 887 N TYR A 63 -10.621 -1.071 3.140 1.00 10.00 N ATOM 888 CA TYR A 63 -10.016 0.226 2.889 1.00 10.00 C ATOM 889 C TYR A 63 -8.671 0.278 3.597 1.00 10.00 C ATOM 890 O TYR A 63 -8.610 0.092 4.810 1.00 10.00 O ATOM 891 CB TYR A 63 -10.926 1.357 3.394 1.00 10.00 C ATOM 892 CG TYR A 63 -10.284 2.736 3.390 1.00 10.00 C ATOM 893 CD1 TYR A 63 -9.675 3.252 2.249 1.00 10.00 C ATOM 894 CD2 TYR A 63 -10.293 3.523 4.535 1.00 10.00 C ATOM 895 CE1 TYR A 63 -9.097 4.509 2.254 1.00 10.00 C ATOM 896 CE2 TYR A 63 -9.720 4.779 4.548 1.00 10.00 C ATOM 897 CZ TYR A 63 -9.124 5.269 3.407 1.00 10.00 C ATOM 898 OH TYR A 63 -8.555 6.525 3.417 1.00 10.00 O ATOM 0 HA TYR A 63 -9.878 0.362 1.816 1.00 10.00 H new ATOM 0 HB2 TYR A 63 -11.823 1.387 2.776 1.00 10.00 H new ATOM 0 HB3 TYR A 63 -11.246 1.122 4.409 1.00 10.00 H new ATOM 0 HD1 TYR A 63 -9.654 2.661 1.345 1.00 10.00 H new ATOM 0 HD2 TYR A 63 -10.758 3.144 5.433 1.00 10.00 H new ATOM 0 HE1 TYR A 63 -8.627 4.894 1.361 1.00 10.00 H new ATOM 0 HE2 TYR A 63 -9.739 5.375 5.449 1.00 10.00 H new ATOM 0 HH TYR A 63 -8.661 6.925 4.305 1.00 10.00 H new ATOM 908 N VAL A 64 -7.594 0.473 2.847 1.00 10.00 N ATOM 909 CA VAL A 64 -6.281 0.622 3.452 1.00 10.00 C ATOM 910 C VAL A 64 -6.285 1.878 4.321 1.00 10.00 C ATOM 911 O VAL A 64 -6.757 2.933 3.895 1.00 10.00 O ATOM 912 CB VAL A 64 -5.132 0.668 2.391 1.00 10.00 C ATOM 913 CG1 VAL A 64 -5.659 0.444 0.970 1.00 10.00 C ATOM 914 CG2 VAL A 64 -4.355 1.973 2.474 1.00 10.00 C ATOM 0 H VAL A 64 -7.605 0.531 1.829 1.00 10.00 H new ATOM 0 HA VAL A 64 -6.080 -0.255 4.067 1.00 10.00 H new ATOM 0 HB VAL A 64 -4.451 -0.151 2.625 1.00 10.00 H new ATOM 0 HG11 VAL A 64 -4.830 0.484 0.264 1.00 10.00 H new ATOM 0 HG12 VAL A 64 -6.140 -0.532 0.910 1.00 10.00 H new ATOM 0 HG13 VAL A 64 -6.383 1.221 0.724 1.00 10.00 H new ATOM 0 HG21 VAL A 64 -3.564 1.974 1.724 1.00 10.00 H new ATOM 0 HG22 VAL A 64 -5.029 2.810 2.291 1.00 10.00 H new ATOM 0 HG23 VAL A 64 -3.915 2.072 3.466 1.00 10.00 H new ATOM 924 N THR A 65 -5.820 1.756 5.552 1.00 10.00 N ATOM 925 CA THR A 65 -5.842 2.890 6.456 1.00 10.00 C ATOM 926 C THR A 65 -4.456 3.208 7.000 1.00 10.00 C ATOM 927 O THR A 65 -4.214 4.312 7.490 1.00 10.00 O ATOM 928 CB THR A 65 -6.812 2.653 7.641 1.00 10.00 C ATOM 929 OG1 THR A 65 -6.412 1.484 8.367 1.00 10.00 O ATOM 930 CG2 THR A 65 -8.256 2.477 7.172 1.00 10.00 C ATOM 0 H THR A 65 -5.429 0.899 5.943 1.00 10.00 H new ATOM 0 HA THR A 65 -6.193 3.741 5.872 1.00 10.00 H new ATOM 0 HB THR A 65 -6.767 3.534 8.281 1.00 10.00 H new ATOM 0 HG1 THR A 65 -7.027 1.338 9.116 1.00 10.00 H new ATOM 0 HG21 THR A 65 -8.901 2.313 8.035 1.00 10.00 H new ATOM 0 HG22 THR A 65 -8.578 3.374 6.642 1.00 10.00 H new ATOM 0 HG23 THR A 65 -8.319 1.618 6.504 1.00 10.00 H new ATOM 938 N GLY A 66 -3.550 2.248 6.920 1.00 10.00 N ATOM 939 CA GLY A 66 -2.218 2.477 7.438 1.00 10.00 C ATOM 940 C GLY A 66 -1.140 1.807 6.621 1.00 10.00 C ATOM 941 O GLY A 66 -1.241 0.627 6.297 1.00 10.00 O ATOM 0 H GLY A 66 -3.708 1.327 6.512 1.00 10.00 H new ATOM 0 HA2 GLY A 66 -2.027 3.550 7.470 1.00 10.00 H new ATOM 0 HA3 GLY A 66 -2.166 2.113 8.464 1.00 10.00 H new ATOM 945 N LEU A 67 -0.116 2.567 6.277 1.00 10.00 N ATOM 946 CA LEU A 67 1.065 2.008 5.640 1.00 10.00 C ATOM 947 C LEU A 67 2.113 1.710 6.695 1.00 10.00 C ATOM 948 O LEU A 67 2.207 2.398 7.714 1.00 10.00 O ATOM 949 CB LEU A 67 1.640 2.945 4.569 1.00 10.00 C ATOM 950 CG LEU A 67 1.305 2.580 3.118 1.00 10.00 C ATOM 951 CD1 LEU A 67 1.589 3.758 2.217 1.00 10.00 C ATOM 952 CD2 LEU A 67 2.121 1.388 2.641 1.00 10.00 C ATOM 0 H LEU A 67 -0.077 3.575 6.428 1.00 10.00 H new ATOM 0 HA LEU A 67 0.773 1.086 5.137 1.00 10.00 H new ATOM 0 HB2 LEU A 67 1.278 3.955 4.763 1.00 10.00 H new ATOM 0 HB3 LEU A 67 2.724 2.969 4.677 1.00 10.00 H new ATOM 0 HG LEU A 67 0.248 2.317 3.078 1.00 10.00 H new ATOM 0 HD11 LEU A 67 1.350 3.494 1.187 1.00 10.00 H new ATOM 0 HD12 LEU A 67 0.979 4.607 2.525 1.00 10.00 H new ATOM 0 HD13 LEU A 67 2.644 4.024 2.288 1.00 10.00 H new ATOM 0 HD21 LEU A 67 1.858 1.157 1.609 1.00 10.00 H new ATOM 0 HD22 LEU A 67 3.183 1.627 2.700 1.00 10.00 H new ATOM 0 HD23 LEU A 67 1.908 0.525 3.272 1.00 10.00 H new ATOM 964 N HIS A 68 2.890 0.682 6.448 1.00 10.00 N ATOM 965 CA HIS A 68 3.894 0.226 7.385 1.00 10.00 C ATOM 966 C HIS A 68 5.083 -0.360 6.639 1.00 10.00 C ATOM 967 O HIS A 68 4.980 -0.647 5.447 1.00 10.00 O ATOM 968 CB HIS A 68 3.299 -0.844 8.280 1.00 10.00 C ATOM 969 CG HIS A 68 3.037 -0.396 9.682 1.00 10.00 C ATOM 970 ND1 HIS A 68 3.802 -0.792 10.756 1.00 10.00 N ATOM 971 CD2 HIS A 68 2.074 0.409 10.184 1.00 10.00 C ATOM 972 CE1 HIS A 68 3.321 -0.247 11.857 1.00 10.00 C ATOM 973 NE2 HIS A 68 2.274 0.489 11.538 1.00 10.00 N ATOM 0 H HIS A 68 2.845 0.135 5.588 1.00 10.00 H new ATOM 0 HA HIS A 68 4.227 1.074 7.984 1.00 10.00 H new ATOM 0 HB2 HIS A 68 2.363 -1.190 7.841 1.00 10.00 H new ATOM 0 HB3 HIS A 68 3.975 -1.699 8.304 1.00 10.00 H new ATOM 0 HD2 HIS A 68 1.292 0.898 9.623 1.00 10.00 H new ATOM 0 HE1 HIS A 68 3.718 -0.381 12.852 1.00 10.00 H new ATOM 0 HE2 HIS A 68 1.706 1.029 12.191 1.00 10.00 H new ATOM 982 N THR A 69 6.204 -0.530 7.324 1.00 10.00 N ATOM 983 CA THR A 69 7.373 -1.138 6.710 1.00 10.00 C ATOM 984 C THR A 69 7.294 -2.653 6.751 1.00 10.00 C ATOM 985 O THR A 69 7.021 -3.250 7.793 1.00 10.00 O ATOM 986 CB THR A 69 8.674 -0.683 7.387 1.00 10.00 C ATOM 987 OG1 THR A 69 8.369 0.188 8.489 1.00 10.00 O ATOM 988 CG2 THR A 69 9.578 0.030 6.391 1.00 10.00 C ATOM 0 H THR A 69 6.328 -0.257 8.299 1.00 10.00 H new ATOM 0 HA THR A 69 7.383 -0.807 5.672 1.00 10.00 H new ATOM 0 HB THR A 69 9.200 -1.562 7.758 1.00 10.00 H new ATOM 0 HG1 THR A 69 9.201 0.475 8.919 1.00 10.00 H new ATOM 0 HG21 THR A 69 10.494 0.344 6.891 1.00 10.00 H new ATOM 0 HG22 THR A 69 9.825 -0.648 5.574 1.00 10.00 H new ATOM 0 HG23 THR A 69 9.063 0.905 5.994 1.00 10.00 H new ATOM 996 N CYS A 70 7.498 -3.260 5.603 1.00 10.00 N ATOM 997 CA CYS A 70 7.581 -4.698 5.489 1.00 10.00 C ATOM 998 C CYS A 70 9.054 -5.098 5.465 1.00 10.00 C ATOM 999 O CYS A 70 9.927 -4.239 5.320 1.00 10.00 O ATOM 1000 CB CYS A 70 6.857 -5.165 4.218 1.00 10.00 C ATOM 1001 SG CYS A 70 7.036 -6.941 3.822 1.00 10.00 S ATOM 0 H CYS A 70 7.612 -2.766 4.718 1.00 10.00 H new ATOM 0 HA CYS A 70 7.096 -5.176 6.340 1.00 10.00 H new ATOM 0 HB2 CYS A 70 5.796 -4.938 4.320 1.00 10.00 H new ATOM 0 HB3 CYS A 70 7.228 -4.583 3.374 1.00 10.00 H new ATOM 1006 N ASP A 71 9.333 -6.378 5.603 1.00 10.00 N ATOM 1007 CA ASP A 71 10.690 -6.875 5.472 1.00 10.00 C ATOM 1008 C ASP A 71 10.680 -8.116 4.608 1.00 10.00 C ATOM 1009 O ASP A 71 9.742 -8.894 4.694 1.00 10.00 O ATOM 1010 CB ASP A 71 11.325 -7.191 6.833 1.00 10.00 C ATOM 1011 CG ASP A 71 10.489 -8.114 7.692 1.00 10.00 C ATOM 1012 OD1 ASP A 71 9.556 -7.626 8.367 1.00 10.00 O ATOM 1013 OD2 ASP A 71 10.790 -9.324 7.737 1.00 10.00 O ATOM 0 H ASP A 71 8.637 -7.096 5.806 1.00 10.00 H new ATOM 0 HA ASP A 71 11.293 -6.094 5.009 1.00 10.00 H new ATOM 0 HB2 ASP A 71 12.303 -7.645 6.672 1.00 10.00 H new ATOM 0 HB3 ASP A 71 11.492 -6.258 7.372 1.00 10.00 H new