USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 349 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 Single : A 4 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0165) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.924 F(o=-2.9,f=-0.92) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -147:sc= -0.387 (180deg=-1.66!) USER MOD Single : A 11 GLN : amide:sc= -2.86! C(o=-2.9!,f=-2.7!) USER MOD Single : A 14 SER OG : rot -131:sc= -0.653 USER MOD Single : A 17 ASN : amide:sc= -3.55! C(o=-3.5!,f=-5.3!) USER MOD Single : A 24 LYS NZ :NH3+ -140:sc= -0.991 (180deg=-2.56!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= -0.891 (180deg=-2.24!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -124:sc= -0.264 (180deg=-1.28) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -1.68 F(o=-2.8!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.735 -3.508 5.060 1.00 0.00 N ATOM 51 CA LYS A 4 -21.653 -4.488 5.074 1.00 0.00 C ATOM 52 C LYS A 4 -20.833 -4.443 3.799 1.00 0.00 C ATOM 53 O LYS A 4 -19.711 -4.937 3.767 1.00 0.00 O ATOM 54 CB LYS A 4 -22.227 -5.889 5.249 1.00 0.00 C ATOM 55 CG LYS A 4 -22.963 -6.090 6.563 1.00 0.00 C ATOM 56 CD LYS A 4 -24.010 -7.187 6.452 1.00 0.00 C ATOM 57 CE LYS A 4 -23.369 -8.561 6.344 1.00 0.00 C ATOM 58 NZ LYS A 4 -23.284 -9.024 4.931 1.00 0.00 N ATOM 0 HA LYS A 4 -20.998 -4.240 5.909 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.910 -6.097 4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -21.416 -6.615 5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.249 -6.345 7.346 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -23.442 -5.157 6.860 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -24.664 -7.157 7.324 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -24.636 -7.007 5.578 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -22.369 -8.530 6.777 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -23.947 -9.278 6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -22.952 -10.009 4.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -24.224 -8.965 4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -22.617 -8.422 4.408 1.00 0.00 H new ATOM 72 N GLN A 5 -21.394 -3.868 2.747 1.00 0.00 N ATOM 73 CA GLN A 5 -20.701 -3.788 1.479 1.00 0.00 C ATOM 74 C GLN A 5 -19.868 -2.521 1.400 1.00 0.00 C ATOM 75 O GLN A 5 -18.830 -2.493 0.741 1.00 0.00 O ATOM 76 CB GLN A 5 -21.729 -3.888 0.345 1.00 0.00 C ATOM 77 CG GLN A 5 -21.754 -2.714 -0.624 1.00 0.00 C ATOM 78 CD GLN A 5 -20.791 -2.828 -1.769 1.00 0.00 C ATOM 79 OE1 GLN A 5 -19.638 -3.393 -1.524 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -21.090 -2.401 -2.884 1.00 0.00 N flip ATOM 0 H GLN A 5 -22.325 -3.452 2.750 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.002 -4.619 1.380 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.532 -4.799 -0.220 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.720 -3.994 0.785 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.763 -2.611 -1.024 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.535 -1.800 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.000 -1.966 -3.036 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -20.428 -2.482 -3.656 1.00 0.00 H new ATOM 89 N ILE A 6 -20.301 -1.489 2.103 1.00 0.00 N ATOM 90 CA ILE A 6 -19.565 -0.250 2.123 1.00 0.00 C ATOM 91 C ILE A 6 -18.508 -0.298 3.215 1.00 0.00 C ATOM 92 O ILE A 6 -17.464 0.337 3.108 1.00 0.00 O ATOM 93 CB ILE A 6 -20.458 0.980 2.319 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.600 0.732 3.302 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.985 1.431 0.978 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.127 0.285 4.661 1.00 0.00 C ATOM 0 H ILE A 6 -21.154 -1.490 2.662 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.097 -0.146 1.144 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.849 1.769 2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.183 1.647 3.410 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.268 -0.025 2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.621 2.306 1.113 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.150 1.686 0.326 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.565 0.627 0.526 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.987 0.126 5.312 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.569 -0.646 4.564 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.483 1.051 5.092 1.00 0.00 H new ATOM 108 N VAL A 7 -18.777 -1.107 4.242 1.00 0.00 N ATOM 109 CA VAL A 7 -17.859 -1.309 5.337 1.00 0.00 C ATOM 110 C VAL A 7 -16.753 -2.210 4.835 1.00 0.00 C ATOM 111 O VAL A 7 -15.578 -1.974 5.069 1.00 0.00 O ATOM 112 CB VAL A 7 -18.581 -1.941 6.544 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.593 -3.464 6.473 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.954 -1.465 7.828 1.00 0.00 C ATOM 0 H VAL A 7 -19.644 -1.637 4.327 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.449 -0.357 5.675 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.621 -1.617 6.516 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -19.112 -3.865 7.344 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -19.107 -3.782 5.566 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.568 -3.836 6.458 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.471 -1.917 8.675 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.903 -1.753 7.848 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -18.034 -0.380 7.891 1.00 0.00 H new ATOM 124 N TYR A 8 -17.173 -3.207 4.066 1.00 0.00 N ATOM 125 CA TYR A 8 -16.267 -4.137 3.416 1.00 0.00 C ATOM 126 C TYR A 8 -15.329 -3.328 2.563 1.00 0.00 C ATOM 127 O TYR A 8 -14.110 -3.468 2.624 1.00 0.00 O ATOM 128 CB TYR A 8 -17.037 -5.086 2.516 1.00 0.00 C ATOM 129 CG TYR A 8 -16.613 -6.495 2.725 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.466 -6.984 4.002 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.311 -7.322 1.664 1.00 0.00 C ATOM 132 CE1 TYR A 8 -16.039 -8.239 4.227 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.886 -8.600 1.873 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.744 -9.068 3.165 1.00 0.00 C ATOM 135 OH TYR A 8 -15.307 -10.353 3.391 1.00 0.00 O ATOM 0 H TYR A 8 -18.158 -3.391 3.877 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.732 -4.720 4.166 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.105 -4.992 2.715 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.881 -4.808 1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.699 -6.346 4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.413 -6.952 0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.927 -8.598 5.239 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.662 -9.242 1.034 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.146 -10.799 2.534 1.00 0.00 H new ATOM 145 N TRP A 9 -15.941 -2.427 1.800 1.00 0.00 N ATOM 146 CA TRP A 9 -15.207 -1.515 0.951 1.00 0.00 C ATOM 147 C TRP A 9 -14.293 -0.723 1.832 1.00 0.00 C ATOM 148 O TRP A 9 -13.066 -0.792 1.764 1.00 0.00 O ATOM 149 CB TRP A 9 -16.180 -0.546 0.293 1.00 0.00 C ATOM 150 CG TRP A 9 -16.408 -0.835 -1.113 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.534 -1.273 -1.689 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.459 -0.688 -2.117 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.320 -1.415 -3.042 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.047 -1.057 -3.319 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.162 -0.276 -2.089 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.365 -1.025 -4.514 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.464 -0.235 -3.269 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.077 -0.611 -4.476 1.00 0.00 C ATOM 0 H TRP A 9 -16.954 -2.315 1.758 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.657 -2.064 0.187 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.131 -0.579 0.824 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.795 0.469 0.392 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.461 -1.481 -1.175 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.008 -1.737 -3.722 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.694 0.012 -1.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.837 -1.317 -5.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.434 0.089 -3.270 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.508 -0.569 -5.393 1.00 0.00 H new ATOM 169 N LYS A 10 -14.964 0.011 2.682 1.00 0.00 N ATOM 170 CA LYS A 10 -14.332 0.860 3.675 1.00 0.00 C ATOM 171 C LYS A 10 -13.189 0.122 4.361 1.00 0.00 C ATOM 172 O LYS A 10 -12.065 0.608 4.404 1.00 0.00 O ATOM 173 CB LYS A 10 -15.394 1.312 4.700 1.00 0.00 C ATOM 174 CG LYS A 10 -14.915 1.420 6.145 1.00 0.00 C ATOM 175 CD LYS A 10 -13.528 2.026 6.240 1.00 0.00 C ATOM 176 CE LYS A 10 -13.457 3.113 7.301 1.00 0.00 C ATOM 177 NZ LYS A 10 -14.569 4.094 7.168 1.00 0.00 N ATOM 0 H LYS A 10 -15.983 0.040 2.709 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.909 1.739 3.188 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -15.780 2.283 4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.228 0.611 4.664 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -15.617 2.029 6.715 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.910 0.430 6.600 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.805 1.244 6.472 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -13.247 2.443 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.492 2.657 8.290 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.503 3.634 7.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.238 5.036 7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -14.884 4.129 6.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.363 3.803 7.774 1.00 0.00 H new ATOM 191 N GLN A 11 -13.481 -1.052 4.894 1.00 0.00 N ATOM 192 CA GLN A 11 -12.468 -1.838 5.589 1.00 0.00 C ATOM 193 C GLN A 11 -11.480 -2.468 4.619 1.00 0.00 C ATOM 194 O GLN A 11 -10.594 -3.225 5.010 1.00 0.00 O ATOM 195 CB GLN A 11 -13.125 -2.907 6.459 1.00 0.00 C ATOM 196 CG GLN A 11 -13.668 -4.082 5.664 1.00 0.00 C ATOM 197 CD GLN A 11 -14.214 -5.216 6.531 1.00 0.00 C ATOM 198 OE1 GLN A 11 -14.787 -6.170 6.006 1.00 0.00 O ATOM 199 NE2 GLN A 11 -14.036 -5.142 7.859 1.00 0.00 N ATOM 0 H GLN A 11 -14.405 -1.483 4.861 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.907 -1.159 6.231 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.397 -3.273 7.183 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.939 -2.454 7.026 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.461 -3.727 5.005 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.876 -4.474 5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -13.557 -4.338 8.265 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.380 -5.889 8.462 1.00 0.00 H new ATOM 208 N TRP A 12 -11.635 -2.140 3.360 1.00 0.00 N ATOM 209 CA TRP A 12 -10.757 -2.633 2.321 1.00 0.00 C ATOM 210 C TRP A 12 -9.926 -1.497 1.744 1.00 0.00 C ATOM 211 O TRP A 12 -8.760 -1.687 1.445 1.00 0.00 O ATOM 212 CB TRP A 12 -11.572 -3.305 1.229 1.00 0.00 C ATOM 213 CG TRP A 12 -10.747 -4.138 0.368 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.648 -5.470 0.375 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.883 -3.662 -0.614 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.731 -5.868 -0.554 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.250 -4.759 -1.188 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.602 -2.397 -1.042 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.322 -4.627 -2.199 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.677 -2.231 -2.056 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.039 -3.358 -2.632 1.00 0.00 C ATOM 0 H TRP A 12 -12.374 -1.523 3.024 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.078 -3.367 2.753 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.353 -3.915 1.683 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.070 -2.544 0.628 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.209 -6.132 1.018 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.452 -6.831 -0.743 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.092 -1.543 -0.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.837 -5.489 -2.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.440 -1.239 -2.411 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.319 -3.214 -3.424 1.00 0.00 H new ATOM 232 N LEU A 13 -10.512 -0.311 1.606 1.00 0.00 N ATOM 233 CA LEU A 13 -9.781 0.829 1.077 1.00 0.00 C ATOM 234 C LEU A 13 -9.265 1.702 2.206 1.00 0.00 C ATOM 235 O LEU A 13 -8.455 2.592 1.982 1.00 0.00 O ATOM 236 CB LEU A 13 -10.669 1.650 0.139 1.00 0.00 C ATOM 237 CG LEU A 13 -9.942 2.743 -0.650 1.00 0.00 C ATOM 238 CD1 LEU A 13 -9.595 2.252 -2.046 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.792 4.003 -0.722 1.00 0.00 C ATOM 0 H LEU A 13 -11.483 -0.118 1.852 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.929 0.454 0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.150 0.973 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.461 2.113 0.727 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.014 2.983 -0.131 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.079 3.042 -2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.947 1.378 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.509 1.983 -2.575 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.260 4.769 -1.286 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.736 3.777 -1.218 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.990 4.367 0.286 1.00 0.00 H new ATOM 251 N SER A 14 -9.714 1.433 3.426 1.00 0.00 N ATOM 252 CA SER A 14 -9.253 2.201 4.569 1.00 0.00 C ATOM 253 C SER A 14 -7.958 1.617 5.085 1.00 0.00 C ATOM 254 O SER A 14 -7.012 2.340 5.377 1.00 0.00 O ATOM 255 CB SER A 14 -10.298 2.222 5.686 1.00 0.00 C ATOM 256 OG SER A 14 -10.432 3.519 6.238 1.00 0.00 O ATOM 0 H SER A 14 -10.387 0.699 3.645 1.00 0.00 H new ATOM 0 HA SER A 14 -9.089 3.229 4.245 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.259 1.890 5.294 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.012 1.519 6.468 1.00 0.00 H new ATOM 0 HG SER A 14 -10.390 3.464 7.216 1.00 0.00 H new ATOM 262 N LEU A 15 -7.931 0.302 5.195 1.00 0.00 N ATOM 263 CA LEU A 15 -6.762 -0.400 5.663 1.00 0.00 C ATOM 264 C LEU A 15 -5.781 -0.633 4.538 1.00 0.00 C ATOM 265 O LEU A 15 -4.636 -0.190 4.598 1.00 0.00 O ATOM 266 CB LEU A 15 -7.188 -1.721 6.282 1.00 0.00 C ATOM 267 CG LEU A 15 -8.260 -1.593 7.355 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.060 -0.326 8.170 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.613 -1.586 6.691 1.00 0.00 C ATOM 0 H LEU A 15 -8.718 -0.303 4.962 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.260 0.209 6.415 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.557 -2.376 5.493 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.313 -2.205 6.715 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.191 -2.439 8.038 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.838 -0.256 8.930 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.083 -0.354 8.652 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.116 0.542 7.513 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.390 -1.495 7.450 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.676 -0.743 6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.752 -2.516 6.139 1.00 0.00 H new ATOM 281 N ARG A 16 -6.236 -1.323 3.509 1.00 0.00 N ATOM 282 CA ARG A 16 -5.378 -1.609 2.361 1.00 0.00 C ATOM 283 C ARG A 16 -4.646 -0.359 1.908 1.00 0.00 C ATOM 284 O ARG A 16 -3.533 -0.422 1.401 1.00 0.00 O ATOM 285 CB ARG A 16 -6.192 -2.176 1.201 1.00 0.00 C ATOM 286 CG ARG A 16 -6.470 -3.667 1.311 1.00 0.00 C ATOM 287 CD ARG A 16 -5.199 -4.459 1.571 1.00 0.00 C ATOM 288 NE ARG A 16 -5.394 -5.891 1.358 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.399 -6.754 1.168 1.00 0.00 C ATOM 290 NH1 ARG A 16 -3.139 -6.336 1.163 1.00 0.00 N ATOM 291 NH2 ARG A 16 -4.664 -8.040 0.981 1.00 0.00 N ATOM 0 H ARG A 16 -7.183 -1.695 3.438 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.645 -2.353 2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.141 -1.643 1.142 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.660 -1.984 0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.181 -3.846 2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.936 -4.019 0.391 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.407 -4.099 0.914 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.867 -4.287 2.595 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.349 -6.250 1.355 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.929 -5.348 1.305 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.381 -7.003 1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.630 -8.367 0.983 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.902 -8.702 0.835 1.00 0.00 H new ATOM 305 N ASN A 17 -5.292 0.769 2.101 1.00 0.00 N ATOM 306 CA ASN A 17 -4.747 2.054 1.727 1.00 0.00 C ATOM 307 C ASN A 17 -3.417 2.319 2.427 1.00 0.00 C ATOM 308 O ASN A 17 -2.357 2.144 1.826 1.00 0.00 O ATOM 309 CB ASN A 17 -5.765 3.123 2.068 1.00 0.00 C ATOM 310 CG ASN A 17 -6.428 3.717 0.851 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.177 3.300 -0.279 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.283 4.699 1.083 1.00 0.00 N ATOM 0 H ASN A 17 -6.218 0.820 2.525 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.545 2.065 0.656 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.528 2.695 2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.275 3.917 2.631 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.769 5.147 0.306 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.457 5.009 2.039 1.00 0.00 H new ATOM 319 N PRO A 18 -3.435 2.745 3.708 1.00 0.00 N ATOM 320 CA PRO A 18 -2.227 3.019 4.446 1.00 0.00 C ATOM 321 C PRO A 18 -1.262 1.862 4.386 1.00 0.00 C ATOM 322 O PRO A 18 -0.057 2.023 4.578 1.00 0.00 O ATOM 323 CB PRO A 18 -2.688 3.247 5.887 1.00 0.00 C ATOM 324 CG PRO A 18 -4.080 2.754 5.911 1.00 0.00 C ATOM 325 CD PRO A 18 -4.600 2.996 4.534 1.00 0.00 C ATOM 0 HA PRO A 18 -1.697 3.877 4.032 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.062 2.704 6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.635 4.301 6.159 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.119 1.695 6.167 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.674 3.284 6.656 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.424 2.326 4.288 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.971 4.014 4.414 1.00 0.00 H new ATOM 333 N ILE A 19 -1.810 0.688 4.120 1.00 0.00 N ATOM 334 CA ILE A 19 -0.989 -0.518 4.043 1.00 0.00 C ATOM 335 C ILE A 19 -0.185 -0.547 2.750 1.00 0.00 C ATOM 336 O ILE A 19 0.942 -1.027 2.715 1.00 0.00 O ATOM 337 CB ILE A 19 -1.832 -1.804 4.172 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.440 -1.883 5.578 1.00 0.00 C ATOM 339 CG2 ILE A 19 -0.984 -3.038 3.875 1.00 0.00 C ATOM 340 CD1 ILE A 19 -2.858 -3.278 6.000 1.00 0.00 C ATOM 0 H ILE A 19 -2.806 0.540 3.955 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.301 -0.486 4.888 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.640 -1.774 3.441 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.715 -1.501 6.297 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.309 -1.227 5.623 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.598 -3.933 3.972 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.592 -2.975 2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.155 -3.088 4.581 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.277 -3.244 7.006 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.608 -3.658 5.307 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -1.989 -3.936 5.991 1.00 0.00 H new ATOM 352 N LEU A 20 -0.758 0.007 1.704 1.00 0.00 N ATOM 353 CA LEU A 20 -0.078 0.082 0.416 1.00 0.00 C ATOM 354 C LEU A 20 1.042 1.075 0.555 1.00 0.00 C ATOM 355 O LEU A 20 2.183 0.828 0.174 1.00 0.00 O ATOM 356 CB LEU A 20 -1.029 0.517 -0.704 1.00 0.00 C ATOM 357 CG LEU A 20 -2.237 -0.393 -0.943 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.534 -0.508 -2.430 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.012 -1.772 -0.336 1.00 0.00 C ATOM 0 H LEU A 20 -1.693 0.414 1.713 1.00 0.00 H new ATOM 0 HA LEU A 20 0.299 -0.904 0.146 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.392 1.519 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.461 0.586 -1.631 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.099 0.057 -0.451 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.396 -1.159 -2.580 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.751 0.480 -2.835 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.669 -0.928 -2.942 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.885 -2.398 -0.520 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.134 -2.231 -0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.855 -1.675 0.738 1.00 0.00 H new ATOM 371 N VAL A 21 0.702 2.179 1.187 1.00 0.00 N ATOM 372 CA VAL A 21 1.632 3.214 1.483 1.00 0.00 C ATOM 373 C VAL A 21 2.785 2.636 2.261 1.00 0.00 C ATOM 374 O VAL A 21 3.952 2.770 1.903 1.00 0.00 O ATOM 375 CB VAL A 21 0.944 4.210 2.384 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.962 4.881 3.263 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.117 5.182 1.574 1.00 0.00 C ATOM 0 H VAL A 21 -0.247 2.372 1.509 1.00 0.00 H new ATOM 0 HA VAL A 21 1.983 3.674 0.559 1.00 0.00 H new ATOM 0 HB VAL A 21 0.242 3.696 3.040 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.464 5.600 3.913 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.468 4.131 3.871 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.694 5.399 2.643 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.370 5.891 2.243 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.764 5.722 0.882 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.640 4.635 1.012 1.00 0.00 H new ATOM 387 N PHE A 22 2.400 1.966 3.337 1.00 0.00 N ATOM 388 CA PHE A 22 3.316 1.321 4.234 1.00 0.00 C ATOM 389 C PHE A 22 4.217 0.389 3.435 1.00 0.00 C ATOM 390 O PHE A 22 5.376 0.172 3.768 1.00 0.00 O ATOM 391 CB PHE A 22 2.474 0.585 5.253 1.00 0.00 C ATOM 392 CG PHE A 22 2.976 -0.740 5.545 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.187 -0.896 6.145 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.236 -1.814 5.193 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.670 -2.147 6.401 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.694 -3.080 5.434 1.00 0.00 C ATOM 397 CZ PHE A 22 3.920 -3.252 6.041 1.00 0.00 C ATOM 0 H PHE A 22 1.422 1.860 3.606 1.00 0.00 H new ATOM 0 HA PHE A 22 3.970 2.024 4.750 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.438 1.166 6.175 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.451 0.508 4.884 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.768 -0.028 6.420 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.276 -1.672 4.718 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.630 -2.273 6.881 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.101 -3.937 5.151 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.294 -4.247 6.235 1.00 0.00 H new ATOM 407 N LEU A 23 3.660 -0.115 2.350 1.00 0.00 N ATOM 408 CA LEU A 23 4.404 -1.004 1.427 1.00 0.00 C ATOM 409 C LEU A 23 5.277 -0.177 0.526 1.00 0.00 C ATOM 410 O LEU A 23 6.352 -0.587 0.094 1.00 0.00 O ATOM 411 CB LEU A 23 3.449 -1.808 0.536 1.00 0.00 C ATOM 412 CG LEU A 23 2.885 -3.069 1.159 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.738 -4.270 0.791 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.809 -2.894 2.652 1.00 0.00 C ATOM 0 H LEU A 23 2.696 0.066 2.071 1.00 0.00 H new ATOM 0 HA LEU A 23 4.997 -1.687 2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.619 -1.163 0.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.975 -2.079 -0.379 1.00 0.00 H new ATOM 0 HG LEU A 23 1.881 -3.248 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.319 -5.167 1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.754 -4.387 -0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.755 -4.119 1.155 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.404 -3.799 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.807 -2.706 3.048 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.161 -2.050 2.887 1.00 0.00 H new ATOM 426 N LYS A 24 4.760 0.985 0.247 1.00 0.00 N ATOM 427 CA LYS A 24 5.389 1.947 -0.614 1.00 0.00 C ATOM 428 C LYS A 24 6.606 2.546 0.048 1.00 0.00 C ATOM 429 O LYS A 24 7.664 2.685 -0.562 1.00 0.00 O ATOM 430 CB LYS A 24 4.351 3.009 -0.939 1.00 0.00 C ATOM 431 CG LYS A 24 3.916 2.978 -2.376 1.00 0.00 C ATOM 432 CD LYS A 24 2.492 2.467 -2.492 1.00 0.00 C ATOM 433 CE LYS A 24 1.496 3.606 -2.645 1.00 0.00 C ATOM 434 NZ LYS A 24 0.396 3.521 -1.645 1.00 0.00 N ATOM 0 H LYS A 24 3.865 1.299 0.622 1.00 0.00 H new ATOM 0 HA LYS A 24 5.739 1.473 -1.531 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.481 2.868 -0.298 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.760 3.993 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.985 3.978 -2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.586 2.338 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.414 1.798 -3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.242 1.882 -1.607 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.014 4.559 -2.534 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.075 3.587 -3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.505 3.775 -2.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.336 2.550 -1.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.587 4.178 -0.862 1.00 0.00 H new ATOM 448 N THR A 25 6.436 2.878 1.307 1.00 0.00 N ATOM 449 CA THR A 25 7.489 3.454 2.109 1.00 0.00 C ATOM 450 C THR A 25 8.547 2.411 2.419 1.00 0.00 C ATOM 451 O THR A 25 9.741 2.668 2.304 1.00 0.00 O ATOM 452 CB THR A 25 6.910 4.006 3.406 1.00 0.00 C ATOM 453 OG1 THR A 25 7.941 4.355 4.312 1.00 0.00 O ATOM 454 CG2 THR A 25 5.991 3.026 4.103 1.00 0.00 C ATOM 0 H THR A 25 5.555 2.755 1.807 1.00 0.00 H new ATOM 0 HA THR A 25 7.952 4.266 1.548 1.00 0.00 H new ATOM 0 HB THR A 25 6.333 4.885 3.119 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.546 4.708 5.136 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.609 3.474 5.020 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.157 2.778 3.446 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.544 2.118 4.346 1.00 0.00 H new ATOM 462 N ARG A 26 8.108 1.217 2.796 1.00 0.00 N ATOM 463 CA ARG A 26 9.043 0.146 3.093 1.00 0.00 C ATOM 464 C ARG A 26 9.911 -0.115 1.872 1.00 0.00 C ATOM 465 O ARG A 26 11.118 -0.316 1.971 1.00 0.00 O ATOM 466 CB ARG A 26 8.268 -1.111 3.458 1.00 0.00 C ATOM 467 CG ARG A 26 7.628 -1.069 4.841 1.00 0.00 C ATOM 468 CD ARG A 26 8.554 -0.471 5.889 1.00 0.00 C ATOM 469 NE ARG A 26 9.741 -1.294 6.110 1.00 0.00 N ATOM 470 CZ ARG A 26 9.811 -2.273 7.011 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.759 -2.570 7.767 1.00 0.00 N ATOM 472 NH2 ARG A 26 10.935 -2.962 7.155 1.00 0.00 N ATOM 0 H ARG A 26 7.124 0.970 2.902 1.00 0.00 H new ATOM 0 HA ARG A 26 9.679 0.431 3.931 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.488 -1.273 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.941 -1.967 3.407 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.709 -0.485 4.796 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.349 -2.079 5.140 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.859 0.527 5.575 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.012 -0.358 6.828 1.00 0.00 H new ATOM 0 HE ARG A 26 10.566 -1.108 5.540 1.00 0.00 H new ATOM 0 HH11 ARG A 26 7.890 -2.047 7.660 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.821 -3.321 8.454 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.746 -2.742 6.576 1.00 0.00 H new ATOM 0 HH22 ARG A 26 10.989 -3.712 7.845 1.00 0.00 H new ATOM 486 N VAL A 27 9.261 -0.070 0.723 1.00 0.00 N ATOM 487 CA VAL A 27 9.889 -0.265 -0.566 1.00 0.00 C ATOM 488 C VAL A 27 10.704 0.967 -0.954 1.00 0.00 C ATOM 489 O VAL A 27 11.594 0.901 -1.796 1.00 0.00 O ATOM 490 CB VAL A 27 8.785 -0.490 -1.607 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.155 0.107 -2.944 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.455 -1.967 -1.730 1.00 0.00 C ATOM 0 H VAL A 27 8.258 0.107 0.662 1.00 0.00 H new ATOM 0 HA VAL A 27 10.559 -1.124 -0.521 1.00 0.00 H new ATOM 0 HB VAL A 27 7.889 0.026 -1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.350 -0.071 -3.657 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.310 1.180 -2.833 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.072 -0.357 -3.308 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.670 -2.104 -2.474 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.346 -2.514 -2.038 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.112 -2.345 -0.767 1.00 0.00 H new ATOM 502 N LEU A 28 10.369 2.084 -0.322 1.00 0.00 N ATOM 503 CA LEU A 28 11.000 3.356 -0.549 1.00 0.00 C ATOM 504 C LEU A 28 12.284 3.417 0.238 1.00 0.00 C ATOM 505 O LEU A 28 13.348 3.726 -0.287 1.00 0.00 O ATOM 506 CB LEU A 28 10.013 4.462 -0.129 1.00 0.00 C ATOM 507 CG LEU A 28 10.290 5.180 1.196 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.647 5.864 1.185 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.192 6.192 1.496 1.00 0.00 C ATOM 0 H LEU A 28 9.630 2.120 0.380 1.00 0.00 H new ATOM 0 HA LEU A 28 11.251 3.495 -1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 28 9.988 5.211 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.017 4.023 -0.074 1.00 0.00 H new ATOM 0 HG LEU A 28 10.300 4.426 1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.811 6.363 2.140 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.428 5.120 1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.677 6.600 0.381 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.406 6.692 2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.150 6.931 0.696 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.233 5.678 1.566 1.00 0.00 H new ATOM 521 N LYS A 29 12.155 3.077 1.501 1.00 0.00 N ATOM 522 CA LYS A 29 13.284 3.048 2.412 1.00 0.00 C ATOM 523 C LYS A 29 14.207 1.924 2.011 1.00 0.00 C ATOM 524 O LYS A 29 15.409 1.959 2.262 1.00 0.00 O ATOM 525 CB LYS A 29 12.824 2.897 3.868 1.00 0.00 C ATOM 526 CG LYS A 29 12.299 1.512 4.220 1.00 0.00 C ATOM 527 CD LYS A 29 11.941 1.411 5.696 1.00 0.00 C ATOM 528 CE LYS A 29 12.590 0.199 6.347 1.00 0.00 C ATOM 529 NZ LYS A 29 11.982 -0.112 7.670 1.00 0.00 N ATOM 0 H LYS A 29 11.267 2.813 1.928 1.00 0.00 H new ATOM 0 HA LYS A 29 13.820 3.995 2.348 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.659 3.134 4.527 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.043 3.630 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.420 1.290 3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.052 0.763 3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.261 2.317 6.211 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.858 1.347 5.805 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.489 -0.664 5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.657 0.382 6.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.177 -1.103 7.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.390 0.512 8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.954 0.037 7.623 1.00 0.00 H new ATOM 543 N ARG A 30 13.625 0.959 1.330 1.00 0.00 N ATOM 544 CA ARG A 30 14.343 -0.166 0.816 1.00 0.00 C ATOM 545 C ARG A 30 15.005 0.257 -0.471 1.00 0.00 C ATOM 546 O ARG A 30 16.092 -0.193 -0.810 1.00 0.00 O ATOM 547 CB ARG A 30 13.365 -1.295 0.582 1.00 0.00 C ATOM 548 CG ARG A 30 13.118 -2.118 1.820 1.00 0.00 C ATOM 549 CD ARG A 30 13.661 -3.531 1.686 1.00 0.00 C ATOM 550 NE ARG A 30 14.925 -3.701 2.400 1.00 0.00 N ATOM 551 CZ ARG A 30 15.419 -4.882 2.766 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.761 -6.000 2.486 1.00 0.00 N ATOM 553 NH2 ARG A 30 16.574 -4.944 3.414 1.00 0.00 N ATOM 0 H ARG A 30 12.627 0.943 1.121 1.00 0.00 H new ATOM 0 HA ARG A 30 15.106 -0.511 1.514 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.419 -0.883 0.230 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.745 -1.941 -0.209 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.583 -1.631 2.677 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.047 -2.159 2.020 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.928 -4.239 2.072 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.806 -3.765 0.631 1.00 0.00 H new ATOM 0 HE ARG A 30 15.461 -2.865 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.872 -5.957 1.988 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.144 -6.902 2.769 1.00 0.00 H new ATOM 0 HH21 ARG A 30 17.083 -4.087 3.632 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.953 -5.848 3.695 1.00 0.00 H new ATOM 567 N TRP A 31 14.334 1.183 -1.144 1.00 0.00 N ATOM 568 CA TRP A 31 14.787 1.771 -2.345 1.00 0.00 C ATOM 569 C TRP A 31 15.947 2.668 -2.005 1.00 0.00 C ATOM 570 O TRP A 31 16.976 2.652 -2.671 1.00 0.00 O ATOM 571 CB TRP A 31 13.642 2.547 -2.924 1.00 0.00 C ATOM 572 CG TRP A 31 13.327 2.079 -4.250 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.421 1.183 -4.579 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.979 2.460 -5.399 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.435 0.980 -5.928 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.407 1.778 -6.460 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.990 3.335 -5.595 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.834 1.952 -7.755 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.450 3.537 -6.884 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.864 2.843 -7.963 1.00 0.00 C ATOM 0 H TRP A 31 13.430 1.541 -0.836 1.00 0.00 H new ATOM 0 HA TRP A 31 15.119 1.033 -3.076 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.767 2.448 -2.281 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.895 3.607 -2.958 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.763 0.682 -3.884 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.828 0.345 -6.447 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.430 3.865 -4.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.381 1.413 -8.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.260 4.228 -7.065 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.228 3.012 -8.966 1.00 0.00 H new ATOM 591 N ARG A 32 15.794 3.411 -0.901 1.00 0.00 N ATOM 592 CA ARG A 32 16.850 4.268 -0.420 1.00 0.00 C ATOM 593 C ARG A 32 18.062 3.417 -0.114 1.00 0.00 C ATOM 594 O ARG A 32 19.189 3.708 -0.502 1.00 0.00 O ATOM 595 CB ARG A 32 16.362 4.890 0.848 1.00 0.00 C ATOM 596 CG ARG A 32 15.205 5.835 0.629 1.00 0.00 C ATOM 597 CD ARG A 32 14.707 6.394 1.938 1.00 0.00 C ATOM 598 NE ARG A 32 14.053 7.691 1.774 1.00 0.00 N ATOM 599 CZ ARG A 32 13.871 8.561 2.765 1.00 0.00 C ATOM 600 NH1 ARG A 32 14.285 8.276 3.994 1.00 0.00 N ATOM 601 NH2 ARG A 32 13.273 9.720 2.526 1.00 0.00 N ATOM 0 H ARG A 32 14.945 3.426 -0.335 1.00 0.00 H new ATOM 0 HA ARG A 32 17.114 5.028 -1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.057 4.104 1.539 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.182 5.430 1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.516 6.651 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.395 5.312 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 32 14.006 5.691 2.388 1.00 0.00 H new ATOM 0 HD3 ARG A 32 15.544 6.496 2.629 1.00 0.00 H new ATOM 0 HE ARG A 32 13.716 7.944 0.845 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.746 7.386 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.142 8.947 4.749 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.953 9.944 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 32 13.133 10.388 3.284 1.00 0.00 H new ATOM 615 N LEU A 33 17.759 2.344 0.587 1.00 0.00 N ATOM 616 CA LEU A 33 18.687 1.343 1.012 1.00 0.00 C ATOM 617 C LEU A 33 19.288 0.642 -0.168 1.00 0.00 C ATOM 618 O LEU A 33 20.479 0.336 -0.219 1.00 0.00 O ATOM 619 CB LEU A 33 17.851 0.370 1.806 1.00 0.00 C ATOM 620 CG LEU A 33 17.614 0.747 3.253 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.331 -0.204 4.200 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.029 2.185 3.495 1.00 0.00 C ATOM 0 H LEU A 33 16.804 2.146 0.886 1.00 0.00 H new ATOM 0 HA LEU A 33 19.511 1.767 1.586 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.885 0.261 1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.335 -0.606 1.777 1.00 0.00 H new ATOM 0 HG LEU A 33 16.547 0.659 3.459 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.140 0.096 5.230 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.965 -1.219 4.043 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.403 -0.171 4.006 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.853 2.444 4.539 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.088 2.302 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.444 2.845 2.855 1.00 0.00 H new ATOM 634 N PHE A 34 18.425 0.415 -1.116 1.00 0.00 N ATOM 635 CA PHE A 34 18.790 -0.243 -2.349 1.00 0.00 C ATOM 636 C PHE A 34 19.552 0.710 -3.213 1.00 0.00 C ATOM 637 O PHE A 34 20.302 0.327 -4.111 1.00 0.00 O ATOM 638 CB PHE A 34 17.548 -0.731 -3.043 1.00 0.00 C ATOM 639 CG PHE A 34 17.344 -2.164 -2.814 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.651 -2.677 -1.586 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.885 -2.990 -3.806 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.503 -4.011 -1.330 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.730 -4.332 -3.571 1.00 0.00 C ATOM 644 CZ PHE A 34 17.040 -4.853 -2.326 1.00 0.00 C ATOM 0 H PHE A 34 17.442 0.680 -1.060 1.00 0.00 H new ATOM 0 HA PHE A 34 19.427 -1.103 -2.141 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.683 -0.175 -2.681 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.626 -0.538 -4.113 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.015 -2.021 -0.809 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.644 -2.583 -4.777 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.746 -4.407 -0.355 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.367 -4.981 -4.355 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.921 -5.909 -2.134 1.00 0.00 H new ATOM 654 N SER A 35 19.355 1.965 -2.897 1.00 0.00 N ATOM 655 CA SER A 35 20.038 3.042 -3.624 1.00 0.00 C ATOM 656 C SER A 35 21.315 3.458 -2.903 1.00 0.00 C ATOM 657 O SER A 35 22.283 3.882 -3.535 1.00 0.00 O ATOM 658 CB SER A 35 19.141 4.268 -3.833 1.00 0.00 C ATOM 659 OG SER A 35 19.123 4.655 -5.197 1.00 0.00 O ATOM 0 H SER A 35 18.736 2.280 -2.150 1.00 0.00 H new ATOM 0 HA SER A 35 20.289 2.642 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.127 4.043 -3.501 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.500 5.095 -3.221 1.00 0.00 H new ATOM 0 HG SER A 35 18.544 5.438 -5.307 1.00 0.00 H new ATOM 665 N LYS A 36 21.317 3.336 -1.580 1.00 0.00 N ATOM 666 CA LYS A 36 22.487 3.705 -0.789 1.00 0.00 C ATOM 667 C LYS A 36 23.566 2.635 -0.879 1.00 0.00 C ATOM 668 O LYS A 36 24.751 2.906 -0.685 1.00 0.00 O ATOM 669 CB LYS A 36 22.083 3.964 0.669 1.00 0.00 C ATOM 670 CG LYS A 36 22.188 2.754 1.592 1.00 0.00 C ATOM 671 CD LYS A 36 22.075 3.158 3.055 1.00 0.00 C ATOM 672 CE LYS A 36 20.829 3.991 3.314 1.00 0.00 C ATOM 673 NZ LYS A 36 21.094 5.449 3.162 1.00 0.00 N ATOM 0 H LYS A 36 20.528 2.987 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 36 22.903 4.626 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.710 4.762 1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.055 4.327 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.401 2.040 1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 36 23.139 2.249 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 36 22.051 2.264 3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.959 3.726 3.345 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.042 3.691 2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.462 3.792 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.828 5.943 4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.105 5.600 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.534 5.823 2.369 1.00 0.00 H new ATOM 687 N HIS A 37 23.138 1.424 -1.181 1.00 0.00 N ATOM 688 CA HIS A 37 24.034 0.293 -1.310 1.00 0.00 C ATOM 689 C HIS A 37 24.792 0.367 -2.628 1.00 0.00 C ATOM 690 O HIS A 37 26.022 0.417 -2.657 1.00 0.00 O ATOM 691 CB HIS A 37 23.215 -1.002 -1.204 1.00 0.00 C ATOM 692 CG HIS A 37 23.431 -1.991 -2.304 1.00 0.00 C ATOM 693 ND1 HIS A 37 22.855 -2.075 -3.519 1.00 0.00 N flip ATOM 694 CD2 HIS A 37 24.305 -3.053 -2.217 1.00 0.00 C flip ATOM 695 CE1 HIS A 37 23.382 -3.177 -4.147 1.00 0.00 C flip ATOM 696 NE2 HIS A 37 24.257 -3.750 -3.339 1.00 0.00 N flip ATOM 0 H HIS A 37 22.157 1.197 -1.344 1.00 0.00 H new ATOM 0 HA HIS A 37 24.774 0.309 -0.509 1.00 0.00 H new ATOM 0 HB2 HIS A 37 23.450 -1.483 -0.255 1.00 0.00 H new ATOM 0 HB3 HIS A 37 22.157 -0.741 -1.176 1.00 0.00 H new ATOM 0 HD2 HIS A 37 24.930 -3.280 -1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 37 23.124 -3.519 -5.138 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.802 -4.587 -3.546 1.00 0.00 H new ATOM 705 N GLU A 38 24.033 0.370 -3.709 1.00 0.00 N ATOM 706 CA GLU A 38 24.586 0.436 -5.061 1.00 0.00 C ATOM 707 C GLU A 38 25.784 -0.498 -5.220 1.00 0.00 C ATOM 708 O GLU A 38 26.931 -0.014 -5.119 1.00 0.00 O ATOM 709 CB GLU A 38 24.988 1.874 -5.411 1.00 0.00 C ATOM 710 CG GLU A 38 25.815 2.564 -4.337 1.00 0.00 C ATOM 711 CD GLU A 38 26.281 3.945 -4.755 1.00 0.00 C ATOM 712 OE1 GLU A 38 25.842 4.424 -5.822 1.00 0.00 O ATOM 713 OE2 GLU A 38 27.086 4.549 -4.015 1.00 0.00 O ATOM 714 OXT GLU A 38 25.564 -1.707 -5.443 1.00 0.00 O ATOM 0 H GLU A 38 23.014 0.327 -3.680 1.00 0.00 H new ATOM 0 HA GLU A 38 23.808 0.109 -5.751 1.00 0.00 H new ATOM 0 HB2 GLU A 38 25.555 1.866 -6.342 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.086 2.459 -5.592 1.00 0.00 H new ATOM 0 HG2 GLU A 38 25.224 2.645 -3.425 1.00 0.00 H new ATOM 0 HG3 GLU A 38 26.683 1.948 -4.101 1.00 0.00 H new