USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 17 TYR OH : rot -47:sc= 1.75 USER MOD Set 1.2: A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 6 ASN : amide:sc= -3.38! C(o=-3.4!,f=-5.5!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.0981 F(o=-0.84,f=-0.098) USER MOD Single : A 16 TYR OH : rot 150:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0.144 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 80:sc= -0.764 USER MOD Single : A 32 ASN : amide:sc= -0.0386 X(o=-0.039,f=-0.041) USER MOD Single : A 33 ASN : amide:sc= -0.0728 X(o=-0.073,f=-0.073) USER MOD Single : A 35 LYS NZ :NH3+ 167:sc=-0.00248 (180deg=-0.113) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 48 SER OG : rot 105:sc= 0.0229 USER MOD ----------------------------------------------------------------- ATOM 39 N LEU A 3 1.933 -4.307 -4.573 1.00 0.00 N ATOM 40 CA LEU A 3 2.683 -4.565 -5.798 1.00 0.00 C ATOM 41 C LEU A 3 2.001 -5.641 -6.638 1.00 0.00 C ATOM 42 O LEU A 3 1.514 -6.641 -6.109 1.00 0.00 O ATOM 43 CB LEU A 3 4.113 -4.994 -5.464 1.00 0.00 C ATOM 44 CG LEU A 3 5.192 -4.562 -6.458 1.00 0.00 C ATOM 45 CD1 LEU A 3 6.578 -4.827 -5.889 1.00 0.00 C ATOM 46 CD2 LEU A 3 5.012 -5.282 -7.786 1.00 0.00 C ATOM 0 HA LEU A 3 2.713 -3.642 -6.377 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.371 -4.596 -4.483 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.136 -6.081 -5.383 1.00 0.00 H new ATOM 0 HG LEU A 3 5.092 -3.491 -6.632 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.333 -4.514 -6.610 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.705 -4.266 -4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.690 -5.892 -5.686 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.788 -4.963 -8.481 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.086 -6.358 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.033 -5.042 -8.200 1.00 0.00 H new ATOM 58 N CYS A 4 1.971 -5.430 -7.949 1.00 0.00 N ATOM 59 CA CYS A 4 1.351 -6.381 -8.863 1.00 0.00 C ATOM 60 C CYS A 4 2.397 -7.033 -9.763 1.00 0.00 C ATOM 61 O CYS A 4 2.912 -6.407 -10.691 1.00 0.00 O ATOM 62 CB CYS A 4 0.291 -5.683 -9.718 1.00 0.00 C ATOM 63 SG CYS A 4 -1.110 -6.750 -10.185 1.00 0.00 S ATOM 0 H CYS A 4 2.369 -4.608 -8.403 1.00 0.00 H new ATOM 0 HA CYS A 4 0.874 -7.159 -8.268 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.090 -4.820 -9.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.763 -5.304 -10.624 1.00 0.00 H new ATOM 68 N THR A 5 2.708 -8.294 -9.483 1.00 0.00 N ATOM 69 CA THR A 5 3.693 -9.031 -10.265 1.00 0.00 C ATOM 70 C THR A 5 3.696 -10.509 -9.893 1.00 0.00 C ATOM 71 O THR A 5 3.140 -10.902 -8.868 1.00 0.00 O ATOM 72 CB THR A 5 5.109 -8.460 -10.066 1.00 0.00 C ATOM 73 OG1 THR A 5 6.045 -9.176 -10.879 1.00 0.00 O ATOM 74 CG2 THR A 5 5.528 -8.547 -8.606 1.00 0.00 C ATOM 0 H THR A 5 2.292 -8.827 -8.720 1.00 0.00 H new ATOM 0 HA THR A 5 3.410 -8.924 -11.312 1.00 0.00 H new ATOM 0 HB THR A 5 5.098 -7.411 -10.363 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.943 -8.805 -10.748 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.532 -8.138 -8.490 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.831 -7.976 -7.993 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.522 -9.589 -8.287 1.00 0.00 H new ATOM 82 N ASN A 6 4.328 -11.324 -10.732 1.00 0.00 N ATOM 83 CA ASN A 6 4.403 -12.760 -10.490 1.00 0.00 C ATOM 84 C ASN A 6 5.853 -13.237 -10.497 1.00 0.00 C ATOM 85 O ASN A 6 6.679 -12.737 -11.261 1.00 0.00 O ATOM 86 CB ASN A 6 3.600 -13.520 -11.547 1.00 0.00 C ATOM 87 CG ASN A 6 3.569 -15.014 -11.288 1.00 0.00 C ATOM 88 OD1 ASN A 6 3.701 -15.460 -10.149 1.00 0.00 O ATOM 89 ND2 ASN A 6 3.395 -15.794 -12.348 1.00 0.00 N ATOM 0 H ASN A 6 4.795 -11.015 -11.584 1.00 0.00 H new ATOM 0 HA ASN A 6 3.977 -12.960 -9.507 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.580 -13.137 -11.569 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.032 -13.334 -12.530 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.366 -16.807 -12.236 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.290 -15.380 -13.274 1.00 0.00 H new ATOM 96 N CYS A 7 6.154 -14.209 -9.642 1.00 0.00 N ATOM 97 CA CYS A 7 7.503 -14.755 -9.549 1.00 0.00 C ATOM 98 C CYS A 7 7.948 -15.337 -10.887 1.00 0.00 C ATOM 99 O CYS A 7 9.120 -15.250 -11.256 1.00 0.00 O ATOM 100 CB CYS A 7 7.565 -15.833 -8.465 1.00 0.00 C ATOM 101 SG CYS A 7 9.150 -16.729 -8.398 1.00 0.00 S ATOM 0 H CYS A 7 5.482 -14.635 -9.004 1.00 0.00 H new ATOM 0 HA CYS A 7 8.180 -13.943 -9.284 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.380 -15.370 -7.496 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.761 -16.550 -8.634 1.00 0.00 H new ATOM 106 N CYS A 8 7.005 -15.930 -11.611 1.00 0.00 N ATOM 107 CA CYS A 8 7.298 -16.527 -12.908 1.00 0.00 C ATOM 108 C CYS A 8 7.687 -15.457 -13.924 1.00 0.00 C ATOM 109 O CYS A 8 8.747 -15.532 -14.544 1.00 0.00 O ATOM 110 CB CYS A 8 6.087 -17.313 -13.417 1.00 0.00 C ATOM 111 SG CYS A 8 6.477 -18.513 -14.730 1.00 0.00 S ATOM 0 H CYS A 8 6.030 -16.010 -11.321 1.00 0.00 H new ATOM 0 HA CYS A 8 8.139 -17.209 -12.784 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.633 -17.842 -12.579 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.343 -16.610 -13.791 1.00 0.00 H new ATOM 116 N ALA A 9 6.821 -14.462 -14.088 1.00 0.00 N ATOM 117 CA ALA A 9 7.075 -13.376 -15.026 1.00 0.00 C ATOM 118 C ALA A 9 7.711 -12.181 -14.323 1.00 0.00 C ATOM 119 O ALA A 9 7.485 -11.033 -14.703 1.00 0.00 O ATOM 120 CB ALA A 9 5.783 -12.959 -15.713 1.00 0.00 C ATOM 0 H ALA A 9 5.938 -14.386 -13.583 1.00 0.00 H new ATOM 0 HA ALA A 9 7.775 -13.736 -15.780 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.988 -12.147 -16.411 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.369 -13.809 -16.256 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.065 -12.622 -14.965 1.00 0.00 H new ATOM 126 N GLY A 10 8.507 -12.460 -13.296 1.00 0.00 N ATOM 127 CA GLY A 10 9.163 -11.397 -12.556 1.00 0.00 C ATOM 128 C GLY A 10 10.441 -10.929 -13.224 1.00 0.00 C ATOM 129 O GLY A 10 10.446 -10.608 -14.413 1.00 0.00 O ATOM 0 H GLY A 10 8.710 -13.403 -12.963 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.480 -10.554 -12.455 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.390 -11.746 -11.549 1.00 0.00 H new ATOM 133 N ARG A 11 11.526 -10.887 -12.458 1.00 0.00 N ATOM 134 CA ARG A 11 12.815 -10.452 -12.983 1.00 0.00 C ATOM 135 C ARG A 11 13.944 -11.328 -12.447 1.00 0.00 C ATOM 136 O ARG A 11 14.073 -11.524 -11.239 1.00 0.00 O ATOM 137 CB ARG A 11 13.072 -8.990 -12.614 1.00 0.00 C ATOM 138 CG ARG A 11 12.076 -8.022 -13.233 1.00 0.00 C ATOM 139 CD ARG A 11 12.580 -7.477 -14.561 1.00 0.00 C ATOM 140 NE ARG A 11 13.337 -6.240 -14.393 1.00 0.00 N ATOM 141 CZ ARG A 11 12.784 -5.080 -14.057 1.00 0.00 C ATOM 142 NH1 ARG A 11 11.477 -4.999 -13.855 1.00 0.00 N ATOM 143 NH2 ARG A 11 13.540 -3.997 -13.923 1.00 0.00 N ATOM 0 H ARG A 11 11.538 -11.149 -11.472 1.00 0.00 H new ATOM 0 HA ARG A 11 12.788 -10.547 -14.068 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.040 -8.887 -11.529 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.078 -8.715 -12.931 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.122 -8.527 -13.384 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.894 -7.196 -12.545 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.209 -8.224 -15.044 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.733 -7.297 -15.224 1.00 0.00 H new ATOM 0 HE ARG A 11 14.346 -6.268 -14.542 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.893 -5.829 -13.957 1.00 0.00 H new ATOM 0 HH12 ARG A 11 11.055 -4.107 -13.597 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.546 -4.055 -14.078 1.00 0.00 H new ATOM 0 HH22 ARG A 11 13.114 -3.107 -13.665 1.00 0.00 H new ATOM 157 N LYS A 12 14.759 -11.853 -13.355 1.00 0.00 N ATOM 158 CA LYS A 12 15.878 -12.708 -12.976 1.00 0.00 C ATOM 159 C LYS A 12 16.800 -11.994 -11.993 1.00 0.00 C ATOM 160 O LYS A 12 17.446 -11.006 -12.339 1.00 0.00 O ATOM 161 CB LYS A 12 16.668 -13.130 -14.217 1.00 0.00 C ATOM 162 CG LYS A 12 17.774 -14.129 -13.924 1.00 0.00 C ATOM 163 CD LYS A 12 17.797 -15.252 -14.947 1.00 0.00 C ATOM 164 CE LYS A 12 19.218 -15.590 -15.371 1.00 0.00 C ATOM 165 NZ LYS A 12 19.246 -16.629 -16.438 1.00 0.00 N ATOM 0 H LYS A 12 14.666 -11.701 -14.359 1.00 0.00 H new ATOM 0 HA LYS A 12 15.475 -13.596 -12.490 1.00 0.00 H new ATOM 0 HB2 LYS A 12 15.982 -13.564 -14.944 1.00 0.00 H new ATOM 0 HB3 LYS A 12 17.103 -12.244 -14.679 1.00 0.00 H new ATOM 0 HG2 LYS A 12 18.736 -13.617 -13.922 1.00 0.00 H new ATOM 0 HG3 LYS A 12 17.633 -14.547 -12.927 1.00 0.00 H new ATOM 0 HD2 LYS A 12 17.321 -16.138 -14.527 1.00 0.00 H new ATOM 0 HD3 LYS A 12 17.215 -14.961 -15.821 1.00 0.00 H new ATOM 0 HE2 LYS A 12 19.714 -14.688 -15.729 1.00 0.00 H new ATOM 0 HE3 LYS A 12 19.781 -15.942 -14.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 20.232 -16.832 -16.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 18.795 -17.498 -16.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 18.731 -16.283 -17.273 1.00 0.00 H new ATOM 179 N GLY A 13 16.856 -12.502 -10.765 1.00 0.00 N ATOM 180 CA GLY A 13 17.703 -11.900 -9.752 1.00 0.00 C ATOM 181 C GLY A 13 16.904 -11.215 -8.661 1.00 0.00 C ATOM 182 O GLY A 13 17.337 -10.206 -8.104 1.00 0.00 O ATOM 0 H GLY A 13 16.330 -13.319 -10.454 1.00 0.00 H new ATOM 0 HA2 GLY A 13 18.335 -12.669 -9.307 1.00 0.00 H new ATOM 0 HA3 GLY A 13 18.367 -11.174 -10.222 1.00 0.00 H new ATOM 186 N CYS A 14 15.733 -11.763 -8.354 1.00 0.00 N ATOM 187 CA CYS A 14 14.870 -11.198 -7.324 1.00 0.00 C ATOM 188 C CYS A 14 14.097 -12.297 -6.600 1.00 0.00 C ATOM 189 O CYS A 14 14.267 -13.481 -6.885 1.00 0.00 O ATOM 190 CB CYS A 14 13.895 -10.194 -7.941 1.00 0.00 C ATOM 191 SG CYS A 14 14.616 -8.550 -8.251 1.00 0.00 S ATOM 0 H CYS A 14 15.360 -12.599 -8.804 1.00 0.00 H new ATOM 0 HA CYS A 14 15.500 -10.683 -6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 14 13.521 -10.598 -8.882 1.00 0.00 H new ATOM 0 HB3 CYS A 14 13.037 -10.083 -7.278 1.00 0.00 H new ATOM 196 N ASN A 15 13.246 -11.893 -5.662 1.00 0.00 N ATOM 197 CA ASN A 15 12.446 -12.843 -4.897 1.00 0.00 C ATOM 198 C ASN A 15 11.026 -12.320 -4.696 1.00 0.00 C ATOM 199 O ASN A 15 10.811 -11.117 -4.547 1.00 0.00 O ATOM 200 CB ASN A 15 13.098 -13.113 -3.539 1.00 0.00 C ATOM 201 CG ASN A 15 12.202 -13.918 -2.618 1.00 0.00 C ATOM 202 OD1 ASN A 15 11.722 -15.056 -3.105 1.00 0.00 O flip ATOM 203 ND2 ASN A 15 11.946 -13.521 -1.481 1.00 0.00 N flip ATOM 0 H ASN A 15 13.093 -10.916 -5.414 1.00 0.00 H new ATOM 0 HA ASN A 15 12.396 -13.775 -5.461 1.00 0.00 H new ATOM 0 HB2 ASN A 15 14.035 -13.649 -3.689 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.346 -12.164 -3.063 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.337 -12.640 -1.148 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.343 -14.073 -0.872 1.00 0.00 H new ATOM 210 N TYR A 16 10.061 -13.233 -4.693 1.00 0.00 N ATOM 211 CA TYR A 16 8.662 -12.865 -4.513 1.00 0.00 C ATOM 212 C TYR A 16 7.979 -13.793 -3.512 1.00 0.00 C ATOM 213 O TYR A 16 8.048 -15.016 -3.634 1.00 0.00 O ATOM 214 CB TYR A 16 7.924 -12.911 -5.852 1.00 0.00 C ATOM 215 CG TYR A 16 8.534 -12.019 -6.910 1.00 0.00 C ATOM 216 CD1 TYR A 16 7.973 -10.785 -7.214 1.00 0.00 C ATOM 217 CD2 TYR A 16 9.671 -12.411 -7.606 1.00 0.00 C ATOM 218 CE1 TYR A 16 8.526 -9.967 -8.180 1.00 0.00 C ATOM 219 CE2 TYR A 16 10.232 -11.599 -8.573 1.00 0.00 C ATOM 220 CZ TYR A 16 9.656 -10.378 -8.856 1.00 0.00 C ATOM 221 OH TYR A 16 10.211 -9.567 -9.819 1.00 0.00 O ATOM 0 H TYR A 16 10.222 -14.233 -4.813 1.00 0.00 H new ATOM 0 HA TYR A 16 8.628 -11.848 -4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.913 -13.938 -6.217 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.886 -12.618 -5.696 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.089 -10.460 -6.686 1.00 0.00 H new ATOM 0 HD2 TYR A 16 10.124 -13.367 -7.387 1.00 0.00 H new ATOM 0 HE1 TYR A 16 8.076 -9.011 -8.405 1.00 0.00 H new ATOM 0 HE2 TYR A 16 11.116 -11.918 -9.104 1.00 0.00 H new ATOM 0 HH TYR A 16 11.178 -9.720 -9.858 1.00 0.00 H new ATOM 231 N TYR A 17 7.320 -13.201 -2.522 1.00 0.00 N ATOM 232 CA TYR A 17 6.626 -13.972 -1.497 1.00 0.00 C ATOM 233 C TYR A 17 5.136 -13.644 -1.484 1.00 0.00 C ATOM 234 O TYR A 17 4.724 -12.561 -1.901 1.00 0.00 O ATOM 235 CB TYR A 17 7.234 -13.695 -0.121 1.00 0.00 C ATOM 236 CG TYR A 17 6.587 -12.536 0.604 1.00 0.00 C ATOM 237 CD1 TYR A 17 6.578 -11.262 0.048 1.00 0.00 C ATOM 238 CD2 TYR A 17 5.987 -12.714 1.844 1.00 0.00 C ATOM 239 CE1 TYR A 17 5.990 -10.200 0.707 1.00 0.00 C ATOM 240 CE2 TYR A 17 5.395 -11.658 2.509 1.00 0.00 C ATOM 241 CZ TYR A 17 5.399 -10.403 1.937 1.00 0.00 C ATOM 242 OH TYR A 17 4.811 -9.349 2.597 1.00 0.00 O ATOM 0 H TYR A 17 7.252 -12.190 -2.408 1.00 0.00 H new ATOM 0 HA TYR A 17 6.744 -15.030 -1.732 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.146 -14.591 0.493 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.298 -13.491 -0.238 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.038 -11.100 -0.915 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.983 -13.695 2.296 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.993 -9.216 0.262 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.931 -11.814 3.472 1.00 0.00 H new ATOM 0 HH TYR A 17 5.414 -8.577 2.583 1.00 0.00 H new ATOM 252 N SER A 18 4.334 -14.586 -1.001 1.00 0.00 N ATOM 253 CA SER A 18 2.889 -14.400 -0.935 1.00 0.00 C ATOM 254 C SER A 18 2.529 -13.283 0.041 1.00 0.00 C ATOM 255 O SER A 18 3.405 -12.597 0.566 1.00 0.00 O ATOM 256 CB SER A 18 2.204 -15.701 -0.514 1.00 0.00 C ATOM 257 OG SER A 18 0.808 -15.644 -0.753 1.00 0.00 O ATOM 0 H SER A 18 4.660 -15.486 -0.649 1.00 0.00 H new ATOM 0 HA SER A 18 2.538 -14.119 -1.928 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.636 -16.537 -1.063 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.388 -15.886 0.544 1.00 0.00 H new ATOM 0 HG SER A 18 0.394 -16.488 -0.477 1.00 0.00 H new ATOM 263 N ALA A 19 1.233 -13.109 0.279 1.00 0.00 N ATOM 264 CA ALA A 19 0.756 -12.079 1.193 1.00 0.00 C ATOM 265 C ALA A 19 0.816 -12.557 2.640 1.00 0.00 C ATOM 266 O ALA A 19 1.280 -11.837 3.524 1.00 0.00 O ATOM 267 CB ALA A 19 -0.662 -11.666 0.830 1.00 0.00 C ATOM 0 H ALA A 19 0.495 -13.668 -0.149 1.00 0.00 H new ATOM 0 HA ALA A 19 1.411 -11.213 1.097 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.005 -10.896 1.521 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.678 -11.274 -0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.321 -12.532 0.895 1.00 0.00 H new ATOM 273 N ASP A 20 0.342 -13.776 2.874 1.00 0.00 N ATOM 274 CA ASP A 20 0.342 -14.352 4.214 1.00 0.00 C ATOM 275 C ASP A 20 1.765 -14.492 4.746 1.00 0.00 C ATOM 276 O ASP A 20 1.979 -14.611 5.952 1.00 0.00 O ATOM 277 CB ASP A 20 -0.350 -15.716 4.206 1.00 0.00 C ATOM 278 CG ASP A 20 -0.939 -16.074 5.557 1.00 0.00 C ATOM 279 OD1 ASP A 20 -2.181 -16.047 5.689 1.00 0.00 O ATOM 280 OD2 ASP A 20 -0.158 -16.382 6.481 1.00 0.00 O ATOM 0 H ASP A 20 -0.047 -14.384 2.153 1.00 0.00 H new ATOM 0 HA ASP A 20 -0.207 -13.679 4.872 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.142 -15.714 3.457 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.367 -16.482 3.911 1.00 0.00 H new ATOM 285 N GLY A 21 2.735 -14.478 3.837 1.00 0.00 N ATOM 286 CA GLY A 21 4.125 -14.605 4.234 1.00 0.00 C ATOM 287 C GLY A 21 4.754 -15.892 3.737 1.00 0.00 C ATOM 288 O GLY A 21 5.756 -16.354 4.284 1.00 0.00 O ATOM 0 H GLY A 21 2.583 -14.381 2.833 1.00 0.00 H new ATOM 0 HA2 GLY A 21 4.689 -13.756 3.848 1.00 0.00 H new ATOM 0 HA3 GLY A 21 4.194 -14.566 5.321 1.00 0.00 H new ATOM 292 N THR A 22 4.165 -16.474 2.697 1.00 0.00 N ATOM 293 CA THR A 22 4.671 -17.716 2.128 1.00 0.00 C ATOM 294 C THR A 22 5.499 -17.450 0.876 1.00 0.00 C ATOM 295 O THR A 22 4.956 -17.141 -0.185 1.00 0.00 O ATOM 296 CB THR A 22 3.524 -18.682 1.776 1.00 0.00 C ATOM 297 OG1 THR A 22 2.783 -19.013 2.956 1.00 0.00 O ATOM 298 CG2 THR A 22 4.063 -19.952 1.136 1.00 0.00 C ATOM 0 H THR A 22 3.336 -16.104 2.232 1.00 0.00 H new ATOM 0 HA THR A 22 5.303 -18.177 2.887 1.00 0.00 H new ATOM 0 HB THR A 22 2.867 -18.186 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.055 -19.626 2.724 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.235 -20.619 0.896 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.601 -19.699 0.222 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.740 -20.450 1.830 1.00 0.00 H new ATOM 306 N PHE A 23 6.816 -17.574 1.005 1.00 0.00 N ATOM 307 CA PHE A 23 7.719 -17.346 -0.117 1.00 0.00 C ATOM 308 C PHE A 23 7.298 -18.170 -1.330 1.00 0.00 C ATOM 309 O PHE A 23 6.978 -19.353 -1.209 1.00 0.00 O ATOM 310 CB PHE A 23 9.155 -17.696 0.278 1.00 0.00 C ATOM 311 CG PHE A 23 9.339 -19.139 0.652 1.00 0.00 C ATOM 312 CD1 PHE A 23 9.044 -19.580 1.931 1.00 0.00 C ATOM 313 CD2 PHE A 23 9.809 -20.054 -0.277 1.00 0.00 C ATOM 314 CE1 PHE A 23 9.212 -20.908 2.278 1.00 0.00 C ATOM 315 CE2 PHE A 23 9.978 -21.383 0.064 1.00 0.00 C ATOM 316 CZ PHE A 23 9.681 -21.810 1.344 1.00 0.00 C ATOM 0 H PHE A 23 7.282 -17.831 1.875 1.00 0.00 H new ATOM 0 HA PHE A 23 7.669 -16.290 -0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 23 9.820 -17.456 -0.552 1.00 0.00 H new ATOM 0 HB3 PHE A 23 9.455 -17.070 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 23 8.678 -18.878 2.666 1.00 0.00 H new ATOM 0 HD2 PHE A 23 10.046 -19.725 -1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.977 -21.239 3.279 1.00 0.00 H new ATOM 0 HE2 PHE A 23 10.342 -22.087 -0.670 1.00 0.00 H new ATOM 0 HZ PHE A 23 9.815 -22.847 1.613 1.00 0.00 H new ATOM 326 N ILE A 24 7.300 -17.537 -2.497 1.00 0.00 N ATOM 327 CA ILE A 24 6.918 -18.211 -3.732 1.00 0.00 C ATOM 328 C ILE A 24 8.128 -18.848 -4.407 1.00 0.00 C ATOM 329 O ILE A 24 8.207 -20.070 -4.538 1.00 0.00 O ATOM 330 CB ILE A 24 6.247 -17.238 -4.720 1.00 0.00 C ATOM 331 CG1 ILE A 24 5.200 -16.387 -4.000 1.00 0.00 C ATOM 332 CG2 ILE A 24 5.613 -18.006 -5.871 1.00 0.00 C ATOM 333 CD1 ILE A 24 4.067 -17.196 -3.408 1.00 0.00 C ATOM 0 H ILE A 24 7.562 -16.558 -2.614 1.00 0.00 H new ATOM 0 HA ILE A 24 6.205 -18.989 -3.459 1.00 0.00 H new ATOM 0 HB ILE A 24 7.009 -16.574 -5.128 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.687 -15.822 -3.205 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.789 -15.661 -4.701 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.143 -17.305 -6.561 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.381 -18.573 -6.397 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.860 -18.691 -5.481 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.362 -16.528 -2.913 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.555 -17.740 -4.202 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.466 -17.904 -2.682 1.00 0.00 H new ATOM 345 N CYS A 25 9.070 -18.013 -4.831 1.00 0.00 N ATOM 346 CA CYS A 25 10.278 -18.494 -5.491 1.00 0.00 C ATOM 347 C CYS A 25 11.194 -17.332 -5.863 1.00 0.00 C ATOM 348 O CYS A 25 10.786 -16.172 -5.828 1.00 0.00 O ATOM 349 CB CYS A 25 9.916 -19.293 -6.744 1.00 0.00 C ATOM 350 SG CYS A 25 8.617 -18.526 -7.766 1.00 0.00 S ATOM 0 H CYS A 25 9.020 -16.999 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 25 10.808 -19.143 -4.794 1.00 0.00 H new ATOM 0 HB2 CYS A 25 10.812 -19.422 -7.351 1.00 0.00 H new ATOM 0 HB3 CYS A 25 9.588 -20.288 -6.445 1.00 0.00 H new ATOM 355 N GLU A 26 12.434 -17.653 -6.218 1.00 0.00 N ATOM 356 CA GLU A 26 13.408 -16.635 -6.596 1.00 0.00 C ATOM 357 C GLU A 26 14.251 -17.102 -7.780 1.00 0.00 C ATOM 358 O GLU A 26 14.185 -18.262 -8.184 1.00 0.00 O ATOM 359 CB GLU A 26 14.315 -16.301 -5.410 1.00 0.00 C ATOM 360 CG GLU A 26 14.845 -17.526 -4.685 1.00 0.00 C ATOM 361 CD GLU A 26 15.887 -17.180 -3.639 1.00 0.00 C ATOM 362 OE1 GLU A 26 15.537 -17.146 -2.441 1.00 0.00 O ATOM 363 OE2 GLU A 26 17.053 -16.943 -4.019 1.00 0.00 O ATOM 0 H GLU A 26 12.788 -18.609 -6.252 1.00 0.00 H new ATOM 0 HA GLU A 26 12.863 -15.738 -6.891 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.157 -15.706 -5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.762 -15.682 -4.703 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.016 -18.048 -4.207 1.00 0.00 H new ATOM 0 HG3 GLU A 26 15.279 -18.214 -5.411 1.00 0.00 H new ATOM 370 N GLY A 27 15.042 -16.187 -8.332 1.00 0.00 N ATOM 371 CA GLY A 27 15.886 -16.522 -9.464 1.00 0.00 C ATOM 372 C GLY A 27 15.109 -17.163 -10.597 1.00 0.00 C ATOM 373 O GLY A 27 15.213 -18.368 -10.825 1.00 0.00 O ATOM 0 H GLY A 27 15.113 -15.220 -8.016 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.375 -15.619 -9.828 1.00 0.00 H new ATOM 0 HA3 GLY A 27 16.673 -17.201 -9.138 1.00 0.00 H new ATOM 377 N GLU A 28 14.327 -16.356 -11.307 1.00 0.00 N ATOM 378 CA GLU A 28 13.527 -16.853 -12.421 1.00 0.00 C ATOM 379 C GLU A 28 14.116 -16.406 -13.756 1.00 0.00 C ATOM 380 O GLU A 28 15.178 -15.784 -13.801 1.00 0.00 O ATOM 381 CB GLU A 28 12.083 -16.363 -12.299 1.00 0.00 C ATOM 382 CG GLU A 28 11.941 -14.854 -12.402 1.00 0.00 C ATOM 383 CD GLU A 28 11.817 -14.185 -11.047 1.00 0.00 C ATOM 384 OE1 GLU A 28 12.658 -14.468 -10.168 1.00 0.00 O ATOM 385 OE2 GLU A 28 10.880 -13.381 -10.865 1.00 0.00 O ATOM 0 H GLU A 28 14.230 -15.356 -11.131 1.00 0.00 H new ATOM 0 HA GLU A 28 13.538 -17.942 -12.385 1.00 0.00 H new ATOM 0 HB2 GLU A 28 11.483 -16.830 -13.080 1.00 0.00 H new ATOM 0 HB3 GLU A 28 11.676 -16.693 -11.343 1.00 0.00 H new ATOM 0 HG2 GLU A 28 12.805 -14.447 -12.926 1.00 0.00 H new ATOM 0 HG3 GLU A 28 11.063 -14.616 -13.002 1.00 0.00 H new ATOM 392 N SER A 29 13.419 -16.728 -14.841 1.00 0.00 N ATOM 393 CA SER A 29 13.874 -16.364 -16.177 1.00 0.00 C ATOM 394 C SER A 29 13.985 -14.849 -16.320 1.00 0.00 C ATOM 395 O SER A 29 13.449 -14.097 -15.506 1.00 0.00 O ATOM 396 CB SER A 29 12.916 -16.918 -17.234 1.00 0.00 C ATOM 397 OG SER A 29 13.592 -17.171 -18.453 1.00 0.00 O ATOM 0 H SER A 29 12.537 -17.240 -14.821 1.00 0.00 H new ATOM 0 HA SER A 29 14.862 -16.799 -16.328 1.00 0.00 H new ATOM 0 HB2 SER A 29 12.460 -17.839 -16.869 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.107 -16.208 -17.404 1.00 0.00 H new ATOM 0 HG SER A 29 14.070 -18.024 -18.391 1.00 0.00 H new ATOM 403 N ASP A 30 14.686 -14.409 -17.359 1.00 0.00 N ATOM 404 CA ASP A 30 14.868 -12.984 -17.610 1.00 0.00 C ATOM 405 C ASP A 30 13.631 -12.387 -18.274 1.00 0.00 C ATOM 406 O ASP A 30 12.813 -13.091 -18.866 1.00 0.00 O ATOM 407 CB ASP A 30 16.096 -12.752 -18.491 1.00 0.00 C ATOM 408 CG ASP A 30 17.287 -12.243 -17.703 1.00 0.00 C ATOM 409 OD1 ASP A 30 17.645 -11.058 -17.867 1.00 0.00 O ATOM 410 OD2 ASP A 30 17.859 -13.029 -16.920 1.00 0.00 O ATOM 0 H ASP A 30 15.138 -15.018 -18.041 1.00 0.00 H new ATOM 0 HA ASP A 30 15.019 -12.488 -16.651 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.364 -13.684 -18.988 1.00 0.00 H new ATOM 0 HB3 ASP A 30 15.848 -12.034 -19.273 1.00 0.00 H new ATOM 415 N PRO A 31 13.489 -11.057 -18.174 1.00 0.00 N ATOM 416 CA PRO A 31 12.354 -10.336 -18.757 1.00 0.00 C ATOM 417 C PRO A 31 12.403 -10.314 -20.281 1.00 0.00 C ATOM 418 O PRO A 31 11.367 -10.298 -20.945 1.00 0.00 O ATOM 419 CB PRO A 31 12.507 -8.920 -18.197 1.00 0.00 C ATOM 420 CG PRO A 31 13.960 -8.786 -17.897 1.00 0.00 C ATOM 421 CD PRO A 31 14.425 -10.155 -17.482 1.00 0.00 C ATOM 0 HA PRO A 31 11.402 -10.806 -18.510 1.00 0.00 H new ATOM 0 HB2 PRO A 31 12.181 -8.171 -18.919 1.00 0.00 H new ATOM 0 HB3 PRO A 31 11.903 -8.782 -17.300 1.00 0.00 H new ATOM 0 HG2 PRO A 31 14.508 -8.436 -18.772 1.00 0.00 H new ATOM 0 HG3 PRO A 31 14.129 -8.059 -17.103 1.00 0.00 H new ATOM 0 HD2 PRO A 31 15.456 -10.338 -17.784 1.00 0.00 H new ATOM 0 HD3 PRO A 31 14.382 -10.284 -16.400 1.00 0.00 H new ATOM 429 N ASN A 32 13.614 -10.313 -20.830 1.00 0.00 N ATOM 430 CA ASN A 32 13.798 -10.292 -22.276 1.00 0.00 C ATOM 431 C ASN A 32 13.024 -11.428 -22.939 1.00 0.00 C ATOM 432 O ASN A 32 12.221 -11.201 -23.843 1.00 0.00 O ATOM 433 CB ASN A 32 15.284 -10.402 -22.624 1.00 0.00 C ATOM 434 CG ASN A 32 16.113 -9.315 -21.968 1.00 0.00 C ATOM 435 OD1 ASN A 32 16.800 -9.557 -20.975 1.00 0.00 O ATOM 436 ND2 ASN A 32 16.051 -8.109 -22.520 1.00 0.00 N ATOM 0 H ASN A 32 14.482 -10.326 -20.295 1.00 0.00 H new ATOM 0 HA ASN A 32 13.413 -9.344 -22.653 1.00 0.00 H new ATOM 0 HB2 ASN A 32 15.656 -11.378 -22.312 1.00 0.00 H new ATOM 0 HB3 ASN A 32 15.406 -10.346 -23.706 1.00 0.00 H new ATOM 0 HD21 ASN A 32 16.586 -7.338 -22.121 1.00 0.00 H new ATOM 0 HD22 ASN A 32 15.468 -7.954 -23.343 1.00 0.00 H new ATOM 443 N ASN A 33 13.271 -12.651 -22.481 1.00 0.00 N ATOM 444 CA ASN A 33 12.597 -13.823 -23.029 1.00 0.00 C ATOM 445 C ASN A 33 12.389 -14.884 -21.953 1.00 0.00 C ATOM 446 O ASN A 33 13.071 -15.908 -21.916 1.00 0.00 O ATOM 447 CB ASN A 33 13.408 -14.407 -24.188 1.00 0.00 C ATOM 448 CG ASN A 33 13.278 -13.586 -25.456 1.00 0.00 C ATOM 449 OD1 ASN A 33 14.168 -12.806 -25.798 1.00 0.00 O ATOM 450 ND2 ASN A 33 12.166 -13.758 -26.162 1.00 0.00 N ATOM 0 H ASN A 33 13.932 -12.856 -21.732 1.00 0.00 H new ATOM 0 HA ASN A 33 11.620 -13.510 -23.399 1.00 0.00 H new ATOM 0 HB2 ASN A 33 14.458 -14.463 -23.901 1.00 0.00 H new ATOM 0 HB3 ASN A 33 13.076 -15.427 -24.383 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.023 -13.233 -27.025 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.455 -14.415 -25.841 1.00 0.00 H new ATOM 457 N PRO A 34 11.424 -14.635 -21.055 1.00 0.00 N ATOM 458 CA PRO A 34 11.103 -15.557 -19.962 1.00 0.00 C ATOM 459 C PRO A 34 10.444 -16.839 -20.460 1.00 0.00 C ATOM 460 O PRO A 34 9.793 -16.849 -21.504 1.00 0.00 O ATOM 461 CB PRO A 34 10.127 -14.755 -19.097 1.00 0.00 C ATOM 462 CG PRO A 34 9.508 -13.776 -20.033 1.00 0.00 C ATOM 463 CD PRO A 34 10.572 -13.434 -21.038 1.00 0.00 C ATOM 0 HA PRO A 34 11.996 -15.885 -19.429 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.374 -15.402 -18.646 1.00 0.00 H new ATOM 0 HB3 PRO A 34 10.644 -14.250 -18.281 1.00 0.00 H new ATOM 0 HG2 PRO A 34 8.633 -14.203 -20.522 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.173 -12.886 -19.501 1.00 0.00 H new ATOM 0 HD2 PRO A 34 10.146 -13.230 -22.020 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.133 -12.547 -20.743 1.00 0.00 H new ATOM 471 N LYS A 35 10.618 -17.919 -19.706 1.00 0.00 N ATOM 472 CA LYS A 35 10.039 -19.207 -20.069 1.00 0.00 C ATOM 473 C LYS A 35 8.518 -19.170 -19.961 1.00 0.00 C ATOM 474 O LYS A 35 7.930 -18.120 -19.704 1.00 0.00 O ATOM 475 CB LYS A 35 10.598 -20.312 -19.169 1.00 0.00 C ATOM 476 CG LYS A 35 12.096 -20.516 -19.316 1.00 0.00 C ATOM 477 CD LYS A 35 12.581 -21.697 -18.491 1.00 0.00 C ATOM 478 CE LYS A 35 12.196 -23.021 -19.133 1.00 0.00 C ATOM 479 NZ LYS A 35 13.003 -23.301 -20.353 1.00 0.00 N ATOM 0 H LYS A 35 11.156 -17.928 -18.839 1.00 0.00 H new ATOM 0 HA LYS A 35 10.307 -19.419 -21.104 1.00 0.00 H new ATOM 0 HB2 LYS A 35 10.373 -20.072 -18.130 1.00 0.00 H new ATOM 0 HB3 LYS A 35 10.088 -21.248 -19.397 1.00 0.00 H new ATOM 0 HG2 LYS A 35 12.341 -20.679 -20.366 1.00 0.00 H new ATOM 0 HG3 LYS A 35 12.620 -19.613 -19.003 1.00 0.00 H new ATOM 0 HD2 LYS A 35 13.664 -21.646 -18.382 1.00 0.00 H new ATOM 0 HD3 LYS A 35 12.157 -21.641 -17.489 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.334 -23.828 -18.413 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.138 -23.004 -19.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.874 -24.294 -20.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.691 -22.679 -21.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 14.008 -23.127 -20.152 1.00 0.00 H new ATOM 493 N ALA A 36 7.887 -20.323 -20.157 1.00 0.00 N ATOM 494 CA ALA A 36 6.435 -20.422 -20.078 1.00 0.00 C ATOM 495 C ALA A 36 5.912 -19.808 -18.784 1.00 0.00 C ATOM 496 O ALA A 36 6.157 -20.329 -17.695 1.00 0.00 O ATOM 497 CB ALA A 36 5.999 -21.876 -20.189 1.00 0.00 C ATOM 0 H ALA A 36 8.359 -21.202 -20.372 1.00 0.00 H new ATOM 0 HA ALA A 36 6.011 -19.862 -20.912 1.00 0.00 H new ATOM 0 HB1 ALA A 36 4.912 -21.936 -20.128 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.332 -22.284 -21.143 1.00 0.00 H new ATOM 0 HB3 ALA A 36 6.440 -22.451 -19.375 1.00 0.00 H new ATOM 503 N CYS A 37 5.192 -18.699 -18.909 1.00 0.00 N ATOM 504 CA CYS A 37 4.636 -18.013 -17.750 1.00 0.00 C ATOM 505 C CYS A 37 3.280 -17.395 -18.082 1.00 0.00 C ATOM 506 O CYS A 37 2.958 -17.130 -19.240 1.00 0.00 O ATOM 507 CB CYS A 37 5.597 -16.927 -17.263 1.00 0.00 C ATOM 508 SG CYS A 37 7.049 -17.566 -16.367 1.00 0.00 S ATOM 0 H CYS A 37 4.980 -18.256 -19.803 1.00 0.00 H new ATOM 0 HA CYS A 37 4.497 -18.748 -16.957 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.939 -16.348 -18.121 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.054 -16.242 -16.612 1.00 0.00 H new ATOM 513 N PRO A 38 2.466 -17.160 -17.042 1.00 0.00 N ATOM 514 CA PRO A 38 1.133 -16.571 -17.197 1.00 0.00 C ATOM 515 C PRO A 38 1.192 -15.104 -17.609 1.00 0.00 C ATOM 516 O PRO A 38 2.252 -14.479 -17.565 1.00 0.00 O ATOM 517 CB PRO A 38 0.519 -16.711 -15.802 1.00 0.00 C ATOM 518 CG PRO A 38 1.686 -16.759 -14.877 1.00 0.00 C ATOM 519 CD PRO A 38 2.785 -17.451 -15.634 1.00 0.00 C ATOM 0 HA PRO A 38 0.558 -17.063 -17.982 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.135 -15.870 -15.571 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.085 -17.615 -15.724 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.989 -15.755 -14.579 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.439 -17.302 -13.965 1.00 0.00 H new ATOM 0 HD2 PRO A 38 3.767 -17.067 -15.357 1.00 0.00 H new ATOM 0 HD3 PRO A 38 2.795 -18.523 -15.438 1.00 0.00 H new ATOM 527 N ARG A 39 0.047 -14.559 -18.007 1.00 0.00 N ATOM 528 CA ARG A 39 -0.030 -13.165 -18.427 1.00 0.00 C ATOM 529 C ARG A 39 -0.712 -12.313 -17.361 1.00 0.00 C ATOM 530 O ARG A 39 -0.263 -11.210 -17.053 1.00 0.00 O ATOM 531 CB ARG A 39 -0.790 -13.050 -19.750 1.00 0.00 C ATOM 532 CG ARG A 39 -0.036 -13.625 -20.938 1.00 0.00 C ATOM 533 CD ARG A 39 1.301 -12.928 -21.138 1.00 0.00 C ATOM 534 NE ARG A 39 2.412 -13.712 -20.603 1.00 0.00 N ATOM 535 CZ ARG A 39 3.688 -13.380 -20.761 1.00 0.00 C ATOM 536 NH1 ARG A 39 4.014 -12.284 -21.433 1.00 0.00 N ATOM 537 NH2 ARG A 39 4.643 -14.144 -20.244 1.00 0.00 N ATOM 0 H ARG A 39 -0.840 -15.061 -18.047 1.00 0.00 H new ATOM 0 HA ARG A 39 0.986 -12.797 -18.566 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.747 -13.563 -19.655 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.009 -12.000 -19.943 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.128 -14.692 -20.785 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.640 -13.521 -21.839 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.462 -12.750 -22.201 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.278 -11.953 -20.652 1.00 0.00 H new ATOM 0 HE ARG A 39 2.196 -14.560 -20.080 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.284 -11.693 -21.830 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.995 -12.032 -21.552 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.397 -14.987 -19.725 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.623 -13.888 -20.366 1.00 0.00 H new ATOM 551 N ASN A 40 -1.800 -12.834 -16.801 1.00 0.00 N ATOM 552 CA ASN A 40 -2.545 -12.120 -15.770 1.00 0.00 C ATOM 553 C ASN A 40 -1.621 -11.679 -14.639 1.00 0.00 C ATOM 554 O ASN A 40 -0.449 -12.055 -14.597 1.00 0.00 O ATOM 555 CB ASN A 40 -3.662 -13.005 -15.215 1.00 0.00 C ATOM 556 CG ASN A 40 -4.998 -12.737 -15.881 1.00 0.00 C ATOM 557 OD1 ASN A 40 -5.161 -12.960 -17.081 1.00 0.00 O ATOM 558 ND2 ASN A 40 -5.961 -12.255 -15.104 1.00 0.00 N ATOM 0 H ASN A 40 -2.185 -13.747 -17.044 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.985 -11.232 -16.223 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -3.394 -14.053 -15.353 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -3.754 -12.838 -14.142 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -6.881 -12.054 -15.497 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -5.781 -12.086 -14.114 1.00 0.00 H new ATOM 565 N CYS A 41 -2.157 -10.879 -13.723 1.00 0.00 N ATOM 566 CA CYS A 41 -1.382 -10.386 -12.591 1.00 0.00 C ATOM 567 C CYS A 41 -1.448 -11.362 -11.420 1.00 0.00 C ATOM 568 O CYS A 41 -2.419 -12.104 -11.271 1.00 0.00 O ATOM 569 CB CYS A 41 -1.896 -9.013 -12.154 1.00 0.00 C ATOM 570 SG CYS A 41 -0.580 -7.804 -11.798 1.00 0.00 S ATOM 0 H CYS A 41 -3.125 -10.558 -13.743 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.343 -10.294 -12.907 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.540 -8.612 -12.937 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.513 -9.135 -11.264 1.00 0.00 H new ATOM 575 N ASP A 42 -0.409 -11.356 -10.592 1.00 0.00 N ATOM 576 CA ASP A 42 -0.348 -12.239 -9.434 1.00 0.00 C ATOM 577 C ASP A 42 -0.509 -11.449 -8.139 1.00 0.00 C ATOM 578 O ASP A 42 0.465 -11.033 -7.511 1.00 0.00 O ATOM 579 CB ASP A 42 0.976 -13.004 -9.417 1.00 0.00 C ATOM 580 CG ASP A 42 0.885 -14.333 -10.143 1.00 0.00 C ATOM 581 OD1 ASP A 42 0.535 -14.332 -11.342 1.00 0.00 O ATOM 582 OD2 ASP A 42 1.167 -15.373 -9.512 1.00 0.00 O ATOM 0 H ASP A 42 0.403 -10.749 -10.702 1.00 0.00 H new ATOM 0 HA ASP A 42 -1.169 -12.952 -9.509 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.752 -12.393 -9.879 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.279 -13.177 -8.384 1.00 0.00 H new ATOM 587 N PRO A 43 -1.768 -11.235 -7.728 1.00 0.00 N ATOM 588 CA PRO A 43 -2.086 -10.493 -6.505 1.00 0.00 C ATOM 589 C PRO A 43 -1.702 -11.260 -5.244 1.00 0.00 C ATOM 590 O PRO A 43 -1.761 -10.725 -4.138 1.00 0.00 O ATOM 591 CB PRO A 43 -3.605 -10.317 -6.581 1.00 0.00 C ATOM 592 CG PRO A 43 -4.075 -11.448 -7.430 1.00 0.00 C ATOM 593 CD PRO A 43 -2.978 -11.702 -8.426 1.00 0.00 C ATOM 0 HA PRO A 43 -1.536 -9.554 -6.445 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.058 -10.351 -5.590 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -3.871 -9.355 -7.020 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -4.267 -12.335 -6.827 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -5.008 -11.196 -7.933 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -2.909 -12.758 -8.687 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -3.143 -11.154 -9.354 1.00 0.00 H new ATOM 601 N ASN A 44 -1.307 -12.517 -5.420 1.00 0.00 N ATOM 602 CA ASN A 44 -0.913 -13.359 -4.296 1.00 0.00 C ATOM 603 C ASN A 44 0.397 -12.870 -3.684 1.00 0.00 C ATOM 604 O ASN A 44 0.626 -13.019 -2.484 1.00 0.00 O ATOM 605 CB ASN A 44 -0.767 -14.813 -4.747 1.00 0.00 C ATOM 606 CG ASN A 44 -2.101 -15.451 -5.083 1.00 0.00 C ATOM 607 OD1 ASN A 44 -3.043 -15.399 -4.293 1.00 0.00 O ATOM 608 ND2 ASN A 44 -2.186 -16.058 -6.261 1.00 0.00 N ATOM 0 H ASN A 44 -1.251 -12.975 -6.330 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.693 -13.298 -3.537 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -0.117 -14.856 -5.621 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -0.281 -15.388 -3.959 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.058 -16.506 -6.542 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.379 -16.076 -6.885 1.00 0.00 H new ATOM 615 N ILE A 45 1.251 -12.286 -4.517 1.00 0.00 N ATOM 616 CA ILE A 45 2.536 -11.775 -4.058 1.00 0.00 C ATOM 617 C ILE A 45 2.398 -10.362 -3.501 1.00 0.00 C ATOM 618 O ILE A 45 1.907 -9.461 -4.181 1.00 0.00 O ATOM 619 CB ILE A 45 3.577 -11.767 -5.193 1.00 0.00 C ATOM 620 CG1 ILE A 45 3.933 -13.200 -5.598 1.00 0.00 C ATOM 621 CG2 ILE A 45 4.824 -11.008 -4.764 1.00 0.00 C ATOM 622 CD1 ILE A 45 3.368 -13.606 -6.941 1.00 0.00 C ATOM 0 H ILE A 45 1.076 -12.155 -5.513 1.00 0.00 H new ATOM 0 HA ILE A 45 2.877 -12.444 -3.268 1.00 0.00 H new ATOM 0 HB ILE A 45 3.146 -11.261 -6.057 1.00 0.00 H new ATOM 0 HG12 ILE A 45 5.018 -13.303 -5.623 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.565 -13.887 -4.835 1.00 0.00 H new ATOM 0 HG21 ILE A 45 5.550 -11.012 -5.577 1.00 0.00 H new ATOM 0 HG22 ILE A 45 4.558 -9.980 -4.520 1.00 0.00 H new ATOM 0 HG23 ILE A 45 5.259 -11.488 -3.887 1.00 0.00 H new ATOM 0 HD11 ILE A 45 3.660 -14.632 -7.163 1.00 0.00 H new ATOM 0 HD12 ILE A 45 2.281 -13.536 -6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 45 3.756 -12.943 -7.714 1.00 0.00 H new ATOM 634 N ALA A 46 2.837 -10.175 -2.261 1.00 0.00 N ATOM 635 CA ALA A 46 2.766 -8.871 -1.613 1.00 0.00 C ATOM 636 C ALA A 46 3.756 -7.894 -2.238 1.00 0.00 C ATOM 637 O ALA A 46 3.386 -6.790 -2.637 1.00 0.00 O ATOM 638 CB ALA A 46 3.027 -9.008 -0.121 1.00 0.00 C ATOM 0 H ALA A 46 3.246 -10.910 -1.685 1.00 0.00 H new ATOM 0 HA ALA A 46 1.762 -8.474 -1.759 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.971 -8.027 0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 46 2.278 -9.666 0.320 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.019 -9.430 0.038 1.00 0.00 H new ATOM 644 N TYR A 47 5.016 -8.306 -2.318 1.00 0.00 N ATOM 645 CA TYR A 47 6.061 -7.466 -2.892 1.00 0.00 C ATOM 646 C TYR A 47 7.311 -8.284 -3.199 1.00 0.00 C ATOM 647 O TYR A 47 7.451 -9.419 -2.744 1.00 0.00 O ATOM 648 CB TYR A 47 6.407 -6.323 -1.935 1.00 0.00 C ATOM 649 CG TYR A 47 6.737 -6.786 -0.534 1.00 0.00 C ATOM 650 CD1 TYR A 47 7.901 -7.497 -0.272 1.00 0.00 C ATOM 651 CD2 TYR A 47 5.883 -6.512 0.528 1.00 0.00 C ATOM 652 CE1 TYR A 47 8.206 -7.922 1.006 1.00 0.00 C ATOM 653 CE2 TYR A 47 6.181 -6.932 1.810 1.00 0.00 C ATOM 654 CZ TYR A 47 7.343 -7.637 2.044 1.00 0.00 C ATOM 655 OH TYR A 47 7.643 -8.058 3.319 1.00 0.00 O ATOM 0 H TYR A 47 5.339 -9.217 -1.992 1.00 0.00 H new ATOM 0 HA TYR A 47 5.685 -7.049 -3.826 1.00 0.00 H new ATOM 0 HB2 TYR A 47 7.256 -5.770 -2.335 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.567 -5.630 -1.891 1.00 0.00 H new ATOM 0 HD1 TYR A 47 8.579 -7.721 -1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.971 -5.962 0.348 1.00 0.00 H new ATOM 0 HE1 TYR A 47 9.115 -8.474 1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.508 -6.709 2.625 1.00 0.00 H new ATOM 0 HH TYR A 47 6.933 -7.775 3.932 1.00 0.00 H new ATOM 665 N SER A 48 8.218 -7.697 -3.974 1.00 0.00 N ATOM 666 CA SER A 48 9.457 -8.371 -4.346 1.00 0.00 C ATOM 667 C SER A 48 10.614 -7.905 -3.468 1.00 0.00 C ATOM 668 O SER A 48 10.634 -6.765 -3.001 1.00 0.00 O ATOM 669 CB SER A 48 9.781 -8.112 -5.818 1.00 0.00 C ATOM 670 OG SER A 48 10.608 -6.970 -5.964 1.00 0.00 O ATOM 0 H SER A 48 8.118 -6.757 -4.356 1.00 0.00 H new ATOM 0 HA SER A 48 9.319 -9.442 -4.195 1.00 0.00 H new ATOM 0 HB2 SER A 48 10.280 -8.983 -6.243 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.857 -7.970 -6.378 1.00 0.00 H new ATOM 0 HG SER A 48 11.523 -7.253 -6.172 1.00 0.00 H new ATOM 676 N LEU A 49 11.577 -8.793 -3.248 1.00 0.00 N ATOM 677 CA LEU A 49 12.739 -8.474 -2.426 1.00 0.00 C ATOM 678 C LEU A 49 14.033 -8.712 -3.197 1.00 0.00 C ATOM 679 O LEU A 49 14.493 -9.848 -3.324 1.00 0.00 O ATOM 680 CB LEU A 49 12.731 -9.315 -1.148 1.00 0.00 C ATOM 681 CG LEU A 49 11.535 -9.110 -0.217 1.00 0.00 C ATOM 682 CD1 LEU A 49 11.240 -7.628 -0.045 1.00 0.00 C ATOM 683 CD2 LEU A 49 10.312 -9.841 -0.752 1.00 0.00 C ATOM 0 H LEU A 49 11.576 -9.740 -3.627 1.00 0.00 H new ATOM 0 HA LEU A 49 12.686 -7.419 -2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 49 12.771 -10.367 -1.429 1.00 0.00 H new ATOM 0 HB3 LEU A 49 13.642 -9.100 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 49 11.784 -9.525 0.760 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.386 -7.502 0.621 1.00 0.00 H new ATOM 0 HD12 LEU A 49 12.110 -7.131 0.383 1.00 0.00 H new ATOM 0 HD13 LEU A 49 11.012 -7.187 -1.016 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.470 -9.684 -0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 49 10.061 -9.456 -1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 49 10.527 -10.907 -0.822 1.00 0.00 H new ATOM 695 N CYS A 50 14.618 -7.634 -3.709 1.00 0.00 N ATOM 696 CA CYS A 50 15.860 -7.725 -4.466 1.00 0.00 C ATOM 697 C CYS A 50 17.025 -7.142 -3.672 1.00 0.00 C ATOM 698 O CYS A 50 17.107 -5.930 -3.471 1.00 0.00 O ATOM 699 CB CYS A 50 15.722 -6.991 -5.802 1.00 0.00 C ATOM 700 SG CYS A 50 14.189 -7.377 -6.707 1.00 0.00 S ATOM 0 H CYS A 50 14.251 -6.687 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 50 16.064 -8.779 -4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 50 15.763 -5.917 -5.620 1.00 0.00 H new ATOM 0 HB3 CYS A 50 16.576 -7.241 -6.432 1.00 0.00 H new