USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 HIS : no HD1:sc= -0.299 K(o=-0.3,f=-1.2) USER MOD Single : A 12 ASN : amide:sc= 0.116 X(o=0.12,f=-0.027) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -49:sc= 1.18 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.328 0.000 0.000 1.00 0.00 N ATOM 2 CA TRP A 1 2.092 0.000 -1.242 1.00 41.04 C ATOM 3 C TRP A 1 1.703 1.184 -2.121 1.00 33.31 C ATOM 4 O TRP A 1 0.607 1.219 -2.681 1.00 31.33 O ATOM 5 CB TRP A 1 1.870 -1.309 -2.002 1.00 23.24 C ATOM 6 CG TRP A 1 3.126 -1.871 -2.597 1.00 51.40 C ATOM 7 CD1 TRP A 1 3.326 -2.231 -3.899 1.00 75.11 C ATOM 8 CD2 TRP A 1 4.354 -2.137 -1.912 1.00 25.31 C ATOM 9 NE1 TRP A 1 4.604 -2.706 -4.065 1.00 3.14 N ATOM 10 CE2 TRP A 1 5.256 -2.658 -2.861 1.00 1.22 C ATOM 11 CE3 TRP A 1 4.781 -1.985 -0.590 1.00 64.20 C ATOM 12 CZ2 TRP A 1 6.556 -3.027 -2.527 1.00 45.03 C ATOM 13 CZ3 TRP A 1 6.072 -2.352 -0.261 1.00 22.35 C ATOM 14 CH2 TRP A 1 6.948 -2.867 -1.226 1.00 33.43 C ATOM 0 H1 TRP A 1 1.610 -0.815 0.581 1.00 0.00 H new ATOM 0 H2 TRP A 1 1.515 0.879 0.523 1.00 0.00 H new ATOM 0 H3 TRP A 1 0.313 -0.065 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 1 3.148 0.091 -0.989 1.00 41.04 H new ATOM 0 HB2 TRP A 1 1.436 -2.045 -1.325 1.00 23.24 H new ATOM 0 HB3 TRP A 1 1.144 -1.140 -2.797 1.00 23.24 H new ATOM 0 HD1 TRP A 1 2.588 -2.154 -4.683 1.00 75.11 H new ATOM 0 HE1 TRP A 1 5.003 -3.040 -4.942 1.00 3.14 H new ATOM 0 HE3 TRP A 1 4.114 -1.588 0.161 1.00 64.20 H new ATOM 0 HZ2 TRP A 1 7.232 -3.426 -3.269 1.00 45.03 H new ATOM 0 HZ3 TRP A 1 6.412 -2.240 0.758 1.00 22.35 H new ATOM 0 HH2 TRP A 1 7.951 -3.143 -0.937 1.00 33.43 H new ATOM 25 N TRP A 2 2.606 2.150 -2.238 1.00 12.45 N ATOM 26 CA TRP A 2 2.355 3.336 -3.049 1.00 44.11 C ATOM 27 C TRP A 2 2.852 3.134 -4.476 1.00 72.44 C ATOM 28 O TRP A 2 2.367 3.775 -5.409 1.00 10.15 O ATOM 29 CB TRP A 2 3.035 4.557 -2.428 1.00 3.40 C ATOM 30 CG TRP A 2 4.009 5.228 -3.349 1.00 52.03 C ATOM 31 CD1 TRP A 2 3.788 6.346 -4.102 1.00 70.22 C ATOM 32 CD2 TRP A 2 5.355 4.822 -3.616 1.00 65.31 C ATOM 33 NE1 TRP A 2 4.916 6.659 -4.821 1.00 64.11 N ATOM 34 CE2 TRP A 2 5.892 5.740 -4.540 1.00 24.22 C ATOM 35 CE3 TRP A 2 6.161 3.773 -3.163 1.00 53.31 C ATOM 36 CZ2 TRP A 2 7.196 5.638 -5.018 1.00 1.12 C ATOM 37 CZ3 TRP A 2 7.454 3.674 -3.639 1.00 23.43 C ATOM 38 CH2 TRP A 2 7.962 4.602 -4.558 1.00 21.25 C ATOM 0 H TRP A 2 3.518 2.136 -1.782 1.00 12.45 H new ATOM 0 HA TRP A 2 1.278 3.504 -3.079 1.00 44.11 H new ATOM 0 HB2 TRP A 2 2.272 5.277 -2.131 1.00 3.40 H new ATOM 0 HB3 TRP A 2 3.556 4.251 -1.520 1.00 3.40 H new ATOM 0 HD1 TRP A 2 2.863 6.902 -4.128 1.00 70.22 H new ATOM 0 HE1 TRP A 2 5.011 7.448 -5.460 1.00 64.11 H new ATOM 0 HE3 TRP A 2 5.780 3.053 -2.454 1.00 53.31 H new ATOM 0 HZ2 TRP A 2 7.589 6.352 -5.727 1.00 1.12 H new ATOM 0 HZ3 TRP A 2 8.085 2.867 -3.297 1.00 23.43 H new ATOM 0 HH2 TRP A 2 8.978 4.497 -4.910 1.00 21.25 H new ATOM 49 N TRP A 3 3.820 2.239 -4.640 1.00 54.00 N ATOM 50 CA TRP A 3 4.381 1.953 -5.955 1.00 60.34 C ATOM 51 C TRP A 3 3.573 0.875 -6.669 1.00 71.33 C ATOM 52 O TRP A 3 4.067 0.219 -7.586 1.00 63.15 O ATOM 53 CB TRP A 3 5.840 1.511 -5.825 1.00 13.41 C ATOM 54 CG TRP A 3 6.746 2.149 -6.834 1.00 53.13 C ATOM 55 CD1 TRP A 3 6.711 3.445 -7.264 1.00 75.22 C ATOM 56 CD2 TRP A 3 7.820 1.519 -7.541 1.00 34.21 C ATOM 57 NE1 TRP A 3 7.698 3.658 -8.196 1.00 11.03 N ATOM 58 CE2 TRP A 3 8.393 2.492 -8.382 1.00 53.44 C ATOM 59 CE3 TRP A 3 8.354 0.228 -7.543 1.00 62.34 C ATOM 60 CZ2 TRP A 3 9.472 2.213 -9.217 1.00 33.33 C ATOM 61 CZ3 TRP A 3 9.425 -0.048 -8.372 1.00 72.43 C ATOM 62 CH2 TRP A 3 9.975 0.940 -9.199 1.00 11.30 C ATOM 0 H TRP A 3 4.232 1.699 -3.879 1.00 54.00 H new ATOM 0 HA TRP A 3 4.337 2.867 -6.548 1.00 60.34 H new ATOM 0 HB2 TRP A 3 6.197 1.751 -4.824 1.00 13.41 H new ATOM 0 HB3 TRP A 3 5.895 0.428 -5.932 1.00 13.41 H new ATOM 0 HD1 TRP A 3 6.011 4.192 -6.922 1.00 75.22 H new ATOM 0 HE1 TRP A 3 7.883 4.541 -8.672 1.00 11.03 H new ATOM 0 HE3 TRP A 3 7.938 -0.540 -6.908 1.00 62.34 H new ATOM 0 HZ2 TRP A 3 9.897 2.973 -9.856 1.00 33.33 H new ATOM 0 HZ3 TRP A 3 9.845 -1.043 -8.382 1.00 72.43 H new ATOM 0 HH2 TRP A 3 10.812 0.692 -9.835 1.00 11.30 H new ATOM 73 N LYS A 4 2.327 0.696 -6.243 1.00 50.05 N ATOM 74 CA LYS A 4 1.449 -0.302 -6.843 1.00 13.31 C ATOM 75 C LYS A 4 1.298 -0.064 -8.342 1.00 0.50 C ATOM 76 O LYS A 4 0.918 -0.966 -9.089 1.00 3.15 O ATOM 77 CB LYS A 4 0.074 -0.271 -6.170 1.00 65.42 C ATOM 78 CG LYS A 4 -0.708 -1.564 -6.327 1.00 10.31 C ATOM 79 CD LYS A 4 -1.838 -1.657 -5.316 1.00 31.55 C ATOM 80 CE LYS A 4 -3.199 -1.571 -5.990 1.00 45.03 C ATOM 81 NZ LYS A 4 -4.215 -2.412 -5.299 1.00 40.40 N ATOM 0 H LYS A 4 1.902 1.229 -5.484 1.00 50.05 H new ATOM 0 HA LYS A 4 1.899 -1.283 -6.693 1.00 13.31 H new ATOM 0 HB2 LYS A 4 0.203 -0.060 -5.108 1.00 65.42 H new ATOM 0 HB3 LYS A 4 -0.508 0.549 -6.589 1.00 65.42 H new ATOM 0 HG2 LYS A 4 -1.115 -1.624 -7.336 1.00 10.31 H new ATOM 0 HG3 LYS A 4 -0.037 -2.414 -6.203 1.00 10.31 H new ATOM 0 HD2 LYS A 4 -1.761 -2.596 -4.768 1.00 31.55 H new ATOM 0 HD3 LYS A 4 -1.741 -0.853 -4.586 1.00 31.55 H new ATOM 0 HE2 LYS A 4 -3.533 -0.534 -6.001 1.00 45.03 H new ATOM 0 HE3 LYS A 4 -3.110 -1.889 -7.029 1.00 45.03 H new ATOM 0 HZ1 LYS A 4 -5.128 -2.326 -5.789 1.00 40.40 H new ATOM 0 HZ2 LYS A 4 -3.909 -3.406 -5.310 1.00 40.40 H new ATOM 0 HZ3 LYS A 4 -4.319 -2.093 -4.315 1.00 40.40 H new ATOM 95 N TYR A 5 1.599 1.155 -8.776 1.00 1.32 N ATOM 96 CA TYR A 5 1.496 1.512 -10.186 1.00 21.22 C ATOM 97 C TYR A 5 2.370 0.602 -11.043 1.00 61.42 C ATOM 98 O TYR A 5 2.088 0.382 -12.221 1.00 1.33 O ATOM 99 CB TYR A 5 1.902 2.972 -10.395 1.00 75.23 C ATOM 100 CG TYR A 5 1.245 3.928 -9.425 1.00 24.32 C ATOM 101 CD1 TYR A 5 -0.124 3.882 -9.192 1.00 64.10 C ATOM 102 CD2 TYR A 5 1.995 4.876 -8.740 1.00 10.14 C ATOM 103 CE1 TYR A 5 -0.727 4.754 -8.307 1.00 31.12 C ATOM 104 CE2 TYR A 5 1.400 5.751 -7.851 1.00 41.14 C ATOM 105 CZ TYR A 5 0.039 5.686 -7.639 1.00 12.42 C ATOM 106 OH TYR A 5 -0.559 6.556 -6.755 1.00 65.21 O ATOM 0 H TYR A 5 1.916 1.913 -8.171 1.00 1.32 H new ATOM 0 HA TYR A 5 0.458 1.383 -10.493 1.00 21.22 H new ATOM 0 HB2 TYR A 5 2.984 3.057 -10.299 1.00 75.23 H new ATOM 0 HB3 TYR A 5 1.648 3.269 -11.413 1.00 75.23 H new ATOM 0 HD1 TYR A 5 -0.727 3.152 -9.712 1.00 64.10 H new ATOM 0 HD2 TYR A 5 3.061 4.930 -8.905 1.00 10.14 H new ATOM 0 HE1 TYR A 5 -1.793 4.706 -8.139 1.00 31.12 H new ATOM 0 HE2 TYR A 5 1.997 6.481 -7.325 1.00 41.14 H new ATOM 0 HH TYR A 5 0.120 7.147 -6.368 1.00 65.21 H new ATOM 116 N GLU A 6 3.432 0.074 -10.442 1.00 41.21 N ATOM 117 CA GLU A 6 4.348 -0.812 -11.150 1.00 60.42 C ATOM 118 C GLU A 6 3.963 -2.274 -10.939 1.00 52.21 C ATOM 119 O GLU A 6 4.555 -3.175 -11.534 1.00 53.33 O ATOM 120 CB GLU A 6 5.785 -0.579 -10.679 1.00 61.23 C ATOM 121 CG GLU A 6 6.112 0.882 -10.423 1.00 11.33 C ATOM 122 CD GLU A 6 6.010 1.731 -11.675 1.00 12.52 C ATOM 123 OE1 GLU A 6 5.926 1.154 -12.779 1.00 10.13 O ATOM 124 OE2 GLU A 6 6.014 2.974 -11.550 1.00 14.21 O ATOM 0 H GLU A 6 3.679 0.245 -9.467 1.00 41.21 H new ATOM 0 HA GLU A 6 4.281 -0.586 -12.214 1.00 60.42 H new ATOM 0 HB2 GLU A 6 5.955 -1.146 -9.764 1.00 61.23 H new ATOM 0 HB3 GLU A 6 6.472 -0.970 -11.429 1.00 61.23 H new ATOM 0 HG2 GLU A 6 5.433 1.275 -9.666 1.00 11.33 H new ATOM 0 HG3 GLU A 6 7.121 0.959 -10.018 1.00 11.33 H new ATOM 131 N ILE A 7 2.968 -2.500 -10.088 1.00 20.12 N ATOM 132 CA ILE A 7 2.503 -3.851 -9.798 1.00 64.14 C ATOM 133 C ILE A 7 1.208 -4.158 -10.542 1.00 12.12 C ATOM 134 O ILE A 7 1.000 -5.275 -11.016 1.00 32.55 O ATOM 135 CB ILE A 7 2.277 -4.057 -8.289 1.00 63.40 C ATOM 136 CG1 ILE A 7 3.615 -4.262 -7.574 1.00 54.51 C ATOM 137 CG2 ILE A 7 1.356 -5.244 -8.049 1.00 14.42 C ATOM 138 CD1 ILE A 7 4.327 -5.534 -7.977 1.00 1.41 C ATOM 0 H ILE A 7 2.468 -1.765 -9.587 1.00 20.12 H new ATOM 0 HA ILE A 7 3.283 -4.533 -10.136 1.00 64.14 H new ATOM 0 HB ILE A 7 1.802 -3.164 -7.883 1.00 63.40 H new ATOM 0 HG12 ILE A 7 4.263 -3.411 -7.782 1.00 54.51 H new ATOM 0 HG13 ILE A 7 3.444 -4.276 -6.498 1.00 54.51 H new ATOM 0 HG21 ILE A 7 1.206 -5.377 -6.978 1.00 14.42 H new ATOM 0 HG22 ILE A 7 0.395 -5.062 -8.530 1.00 14.42 H new ATOM 0 HG23 ILE A 7 1.806 -6.144 -8.467 1.00 14.42 H new ATOM 0 HD11 ILE A 7 5.267 -5.613 -7.431 1.00 1.41 H new ATOM 0 HD12 ILE A 7 3.698 -6.393 -7.743 1.00 1.41 H new ATOM 0 HD13 ILE A 7 4.530 -5.514 -9.048 1.00 1.41 H new ATOM 150 N THR A 8 0.338 -3.157 -10.642 1.00 63.23 N ATOM 151 CA THR A 8 -0.937 -3.319 -11.329 1.00 12.04 C ATOM 152 C THR A 8 -0.746 -3.953 -12.702 1.00 32.14 C ATOM 153 O THR A 8 -1.653 -4.594 -13.233 1.00 75.12 O ATOM 154 CB THR A 8 -1.661 -1.969 -11.495 1.00 63.42 C ATOM 155 OG1 THR A 8 -2.994 -2.184 -11.972 1.00 1.35 O ATOM 156 CG2 THR A 8 -0.909 -1.069 -12.464 1.00 14.41 C ATOM 0 H THR A 8 0.494 -2.226 -10.256 1.00 63.23 H new ATOM 0 HA THR A 8 -1.548 -3.977 -10.711 1.00 12.04 H new ATOM 0 HB THR A 8 -1.699 -1.479 -10.522 1.00 63.42 H new ATOM 0 HG1 THR A 8 -3.448 -1.322 -12.074 1.00 1.35 H new ATOM 0 HG21 THR A 8 -1.438 -0.122 -12.566 1.00 14.41 H new ATOM 0 HG22 THR A 8 0.096 -0.884 -12.084 1.00 14.41 H new ATOM 0 HG23 THR A 8 -0.845 -1.555 -13.437 1.00 14.41 H new ATOM 164 N THR A 9 0.441 -3.771 -13.273 1.00 34.34 N ATOM 165 CA THR A 9 0.751 -4.325 -14.584 1.00 74.35 C ATOM 166 C THR A 9 0.567 -5.839 -14.600 1.00 11.54 C ATOM 167 O THR A 9 -0.105 -6.383 -15.476 1.00 43.25 O ATOM 168 CB THR A 9 2.193 -3.990 -15.009 1.00 72.43 C ATOM 169 OG1 THR A 9 2.583 -4.816 -16.113 1.00 12.35 O ATOM 170 CG2 THR A 9 3.159 -4.193 -13.852 1.00 12.23 C ATOM 0 H THR A 9 1.203 -3.244 -12.847 1.00 34.34 H new ATOM 0 HA THR A 9 0.057 -3.870 -15.291 1.00 74.35 H new ATOM 0 HB THR A 9 2.226 -2.943 -15.310 1.00 72.43 H new ATOM 0 HG1 THR A 9 3.500 -4.596 -16.378 1.00 12.35 H new ATOM 0 HG21 THR A 9 4.171 -3.950 -14.176 1.00 12.23 H new ATOM 0 HG22 THR A 9 2.877 -3.542 -13.024 1.00 12.23 H new ATOM 0 HG23 THR A 9 3.122 -5.232 -13.525 1.00 12.23 H new ATOM 178 N ILE A 10 1.167 -6.512 -13.624 1.00 72.41 N ATOM 179 CA ILE A 10 1.067 -7.963 -13.525 1.00 62.22 C ATOM 180 C ILE A 10 -0.032 -8.374 -12.551 1.00 2.41 C ATOM 181 O ILE A 10 -0.552 -9.488 -12.618 1.00 43.10 O ATOM 182 CB ILE A 10 2.399 -8.589 -13.072 1.00 63.53 C ATOM 183 CG1 ILE A 10 2.586 -8.409 -11.564 1.00 62.25 C ATOM 184 CG2 ILE A 10 3.562 -7.970 -13.833 1.00 53.34 C ATOM 185 CD1 ILE A 10 3.138 -7.054 -11.182 1.00 4.12 C ATOM 0 H ILE A 10 1.727 -6.076 -12.891 1.00 72.41 H new ATOM 0 HA ILE A 10 0.822 -8.331 -14.521 1.00 62.22 H new ATOM 0 HB ILE A 10 2.374 -9.656 -13.291 1.00 63.53 H new ATOM 0 HG12 ILE A 10 1.627 -8.555 -11.067 1.00 62.25 H new ATOM 0 HG13 ILE A 10 3.258 -9.184 -11.194 1.00 62.25 H new ATOM 0 HG21 ILE A 10 4.496 -8.423 -13.501 1.00 53.34 H new ATOM 0 HG22 ILE A 10 3.433 -8.146 -14.901 1.00 53.34 H new ATOM 0 HG23 ILE A 10 3.591 -6.897 -13.643 1.00 53.34 H new ATOM 0 HD11 ILE A 10 3.245 -6.997 -10.099 1.00 4.12 H new ATOM 0 HD12 ILE A 10 4.112 -6.913 -11.650 1.00 4.12 H new ATOM 0 HD13 ILE A 10 2.456 -6.274 -11.521 1.00 4.12 H new ATOM 197 N HIS A 11 -0.383 -7.465 -11.646 1.00 64.02 N ATOM 198 CA HIS A 11 -1.422 -7.731 -10.659 1.00 35.43 C ATOM 199 C HIS A 11 -2.723 -8.149 -11.338 1.00 60.24 C ATOM 200 O HIS A 11 -3.592 -8.757 -10.715 1.00 55.15 O ATOM 201 CB HIS A 11 -1.661 -6.495 -9.792 1.00 1.32 C ATOM 202 CG HIS A 11 -2.635 -6.723 -8.677 1.00 64.30 C ATOM 203 ND1 HIS A 11 -2.883 -7.968 -8.138 1.00 74.15 N ATOM 204 CD2 HIS A 11 -3.422 -5.857 -7.998 1.00 11.13 C ATOM 205 CE1 HIS A 11 -3.783 -7.858 -7.177 1.00 51.24 C ATOM 206 NE2 HIS A 11 -4.126 -6.587 -7.072 1.00 1.44 N ATOM 0 H HIS A 11 0.037 -6.538 -11.577 1.00 64.02 H new ATOM 0 HA HIS A 11 -1.084 -8.550 -10.025 1.00 35.43 H new ATOM 0 HB2 HIS A 11 -0.710 -6.167 -9.371 1.00 1.32 H new ATOM 0 HB3 HIS A 11 -2.027 -5.685 -10.423 1.00 1.32 H new ATOM 0 HD2 HIS A 11 -3.485 -4.790 -8.155 1.00 11.13 H new ATOM 0 HE1 HIS A 11 -4.172 -8.669 -6.579 1.00 51.24 H new ATOM 0 HE2 HIS A 11 -4.804 -6.209 -6.410 1.00 1.44 H new ATOM 214 N ASN A 12 -2.848 -7.818 -12.619 1.00 75.04 N ATOM 215 CA ASN A 12 -4.044 -8.158 -13.383 1.00 45.22 C ATOM 216 C ASN A 12 -4.044 -9.635 -13.765 1.00 23.05 C ATOM 217 O ASN A 12 -5.080 -10.195 -14.124 1.00 53.45 O ATOM 218 CB ASN A 12 -4.131 -7.294 -14.643 1.00 75.31 C ATOM 219 CG ASN A 12 -4.847 -5.981 -14.395 1.00 14.41 C ATOM 220 OD1 ASN A 12 -5.858 -5.682 -15.031 1.00 34.02 O ATOM 221 ND2 ASN A 12 -4.324 -5.188 -13.466 1.00 75.34 N ATOM 0 H ASN A 12 -2.137 -7.315 -13.150 1.00 75.04 H new ATOM 0 HA ASN A 12 -4.914 -7.964 -12.755 1.00 45.22 H new ATOM 0 HB2 ASN A 12 -3.125 -7.092 -15.012 1.00 75.31 H new ATOM 0 HB3 ASN A 12 -4.652 -7.847 -15.424 1.00 75.31 H new ATOM 0 HD21 ASN A 12 -4.762 -4.291 -13.256 1.00 75.34 H new ATOM 0 HD22 ASN A 12 -3.485 -5.476 -12.963 1.00 75.34 H new ATOM 228 N LEU A 13 -2.875 -10.261 -13.683 1.00 31.43 N ATOM 229 CA LEU A 13 -2.739 -11.675 -14.018 1.00 54.45 C ATOM 230 C LEU A 13 -2.234 -12.473 -12.821 1.00 5.40 C ATOM 231 O LEU A 13 -2.378 -13.694 -12.770 1.00 62.31 O ATOM 232 CB LEU A 13 -1.785 -11.849 -15.202 1.00 15.35 C ATOM 233 CG LEU A 13 -0.293 -11.805 -14.872 1.00 41.14 C ATOM 234 CD1 LEU A 13 0.323 -13.189 -15.002 1.00 62.25 C ATOM 235 CD2 LEU A 13 0.424 -10.813 -15.777 1.00 32.02 C ATOM 0 H LEU A 13 -2.008 -9.812 -13.388 1.00 31.43 H new ATOM 0 HA LEU A 13 -3.723 -12.054 -14.293 1.00 54.45 H new ATOM 0 HB2 LEU A 13 -2.003 -12.803 -15.681 1.00 15.35 H new ATOM 0 HB3 LEU A 13 -1.998 -11.069 -15.933 1.00 15.35 H new ATOM 0 HG LEU A 13 -0.178 -11.474 -13.840 1.00 41.14 H new ATOM 0 HD11 LEU A 13 1.385 -13.138 -14.763 1.00 62.25 H new ATOM 0 HD12 LEU A 13 -0.171 -13.874 -14.313 1.00 62.25 H new ATOM 0 HD13 LEU A 13 0.197 -13.549 -16.023 1.00 62.25 H new ATOM 0 HD21 LEU A 13 1.485 -10.795 -15.528 1.00 32.02 H new ATOM 0 HD22 LEU A 13 0.300 -11.114 -16.817 1.00 32.02 H new ATOM 0 HD23 LEU A 13 0.001 -9.819 -15.635 1.00 32.02 H new ATOM 247 N PHE A 14 -1.642 -11.774 -11.858 1.00 1.40 N ATOM 248 CA PHE A 14 -1.116 -12.417 -10.660 1.00 3.34 C ATOM 249 C PHE A 14 -2.243 -12.780 -9.697 1.00 40.54 C ATOM 250 O PHE A 14 -2.100 -13.676 -8.866 1.00 65.43 O ATOM 251 CB PHE A 14 -0.110 -11.498 -9.962 1.00 33.11 C ATOM 252 CG PHE A 14 1.313 -11.961 -10.089 1.00 31.03 C ATOM 253 CD1 PHE A 14 1.831 -12.900 -9.211 1.00 12.21 C ATOM 254 CD2 PHE A 14 2.133 -11.458 -11.086 1.00 12.11 C ATOM 255 CE1 PHE A 14 3.140 -13.327 -9.325 1.00 43.30 C ATOM 256 CE2 PHE A 14 3.443 -11.881 -11.205 1.00 61.52 C ATOM 257 CZ PHE A 14 3.947 -12.818 -10.324 1.00 41.11 C ATOM 0 H PHE A 14 -1.515 -10.762 -11.884 1.00 1.40 H new ATOM 0 HA PHE A 14 -0.611 -13.334 -10.963 1.00 3.34 H new ATOM 0 HB2 PHE A 14 -0.196 -10.495 -10.380 1.00 33.11 H new ATOM 0 HB3 PHE A 14 -0.368 -11.427 -8.905 1.00 33.11 H new ATOM 0 HD1 PHE A 14 1.204 -13.302 -8.429 1.00 12.21 H new ATOM 0 HD2 PHE A 14 1.744 -10.726 -11.779 1.00 12.11 H new ATOM 0 HE1 PHE A 14 3.532 -14.058 -8.634 1.00 43.30 H new ATOM 0 HE2 PHE A 14 4.072 -11.480 -11.986 1.00 61.52 H new ATOM 0 HZ PHE A 14 4.970 -13.152 -10.416 1.00 41.11 H new ATOM 267 N ARG A 15 -3.364 -12.075 -9.816 1.00 61.54 N ATOM 268 CA ARG A 15 -4.515 -12.321 -8.957 1.00 34.43 C ATOM 269 C ARG A 15 -4.952 -13.781 -9.037 1.00 72.23 C ATOM 270 O ARG A 15 -5.549 -14.315 -8.102 1.00 3.12 O ATOM 271 CB ARG A 15 -5.677 -11.408 -9.351 1.00 14.21 C ATOM 272 CG ARG A 15 -6.152 -11.608 -10.781 1.00 24.20 C ATOM 273 CD ARG A 15 -7.214 -12.693 -10.869 1.00 1.22 C ATOM 274 NE ARG A 15 -8.359 -12.273 -11.672 1.00 72.41 N ATOM 275 CZ ARG A 15 -9.282 -13.112 -12.131 1.00 2.04 C ATOM 276 NH1 ARG A 15 -9.194 -14.408 -11.866 1.00 73.22 N ATOM 277 NH2 ARG A 15 -10.295 -12.654 -12.855 1.00 61.20 N ATOM 0 H ARG A 15 -3.499 -11.329 -10.499 1.00 61.54 H new ATOM 0 HA ARG A 15 -4.222 -12.103 -7.930 1.00 34.43 H new ATOM 0 HB2 ARG A 15 -6.512 -11.583 -8.672 1.00 14.21 H new ATOM 0 HB3 ARG A 15 -5.372 -10.370 -9.220 1.00 14.21 H new ATOM 0 HG2 ARG A 15 -6.555 -10.671 -11.166 1.00 24.20 H new ATOM 0 HG3 ARG A 15 -5.305 -11.874 -11.413 1.00 24.20 H new ATOM 0 HD2 ARG A 15 -6.778 -13.593 -11.302 1.00 1.22 H new ATOM 0 HD3 ARG A 15 -7.551 -12.953 -9.865 1.00 1.22 H new ATOM 0 HE ARG A 15 -8.456 -11.282 -11.893 1.00 72.41 H new ATOM 0 HH11 ARG A 15 -8.417 -14.763 -11.309 1.00 73.22 H new ATOM 0 HH12 ARG A 15 -9.903 -15.050 -12.219 1.00 73.22 H new ATOM 0 HH21 ARG A 15 -10.366 -11.657 -13.060 1.00 61.20 H new ATOM 0 HH22 ARG A 15 -11.003 -13.299 -13.207 1.00 61.20 H new ATOM 291 N LYS A 16 -4.652 -14.422 -10.162 1.00 24.02 N ATOM 292 CA LYS A 16 -5.012 -15.820 -10.366 1.00 24.10 C ATOM 293 C LYS A 16 -4.137 -16.737 -9.516 1.00 53.23 C ATOM 294 O LYS A 16 -4.547 -17.839 -9.151 1.00 35.30 O ATOM 295 CB LYS A 16 -4.874 -16.193 -11.844 1.00 14.11 C ATOM 296 CG LYS A 16 -3.434 -16.352 -12.300 1.00 34.22 C ATOM 297 CD LYS A 16 -2.975 -17.797 -12.203 1.00 33.43 C ATOM 298 CE LYS A 16 -3.144 -18.526 -13.527 1.00 70.01 C ATOM 299 NZ LYS A 16 -2.166 -19.639 -13.676 1.00 70.03 N ATOM 0 H LYS A 16 -4.160 -13.995 -10.947 1.00 24.02 H new ATOM 0 HA LYS A 16 -6.050 -15.950 -10.060 1.00 24.10 H new ATOM 0 HB2 LYS A 16 -5.409 -17.125 -12.026 1.00 14.11 H new ATOM 0 HB3 LYS A 16 -5.355 -15.426 -12.450 1.00 14.11 H new ATOM 0 HG2 LYS A 16 -3.337 -16.007 -13.329 1.00 34.22 H new ATOM 0 HG3 LYS A 16 -2.787 -15.722 -11.690 1.00 34.22 H new ATOM 0 HD2 LYS A 16 -1.928 -17.828 -11.901 1.00 33.43 H new ATOM 0 HD3 LYS A 16 -3.546 -18.310 -11.429 1.00 33.43 H new ATOM 0 HE2 LYS A 16 -4.157 -18.921 -13.597 1.00 70.01 H new ATOM 0 HE3 LYS A 16 -3.019 -17.821 -14.349 1.00 70.01 H new ATOM 0 HZ1 LYS A 16 -2.314 -20.111 -14.591 1.00 70.03 H new ATOM 0 HZ2 LYS A 16 -1.199 -19.259 -13.635 1.00 70.03 H new ATOM 0 HZ3 LYS A 16 -2.302 -20.326 -12.907 1.00 70.03 H new ATOM 313 N LEU A 17 -2.932 -16.274 -9.204 1.00 20.13 N ATOM 314 CA LEU A 17 -2.000 -17.052 -8.395 1.00 21.10 C ATOM 315 C LEU A 17 -2.257 -16.834 -6.907 1.00 63.43 C ATOM 316 O LEU A 17 -2.091 -17.747 -6.097 1.00 14.10 O ATOM 317 CB LEU A 17 -0.558 -16.672 -8.736 1.00 61.32 C ATOM 318 CG LEU A 17 0.513 -17.698 -8.363 1.00 73.55 C ATOM 319 CD1 LEU A 17 0.889 -18.541 -9.573 1.00 15.15 C ATOM 320 CD2 LEU A 17 1.741 -17.005 -7.792 1.00 54.40 C ATOM 0 H LEU A 17 -2.577 -15.364 -9.499 1.00 20.13 H new ATOM 0 HA LEU A 17 -2.154 -18.107 -8.621 1.00 21.10 H new ATOM 0 HB2 LEU A 17 -0.496 -16.486 -9.808 1.00 61.32 H new ATOM 0 HB3 LEU A 17 -0.323 -15.733 -8.235 1.00 61.32 H new ATOM 0 HG LEU A 17 0.105 -18.358 -7.598 1.00 73.55 H new ATOM 0 HD11 LEU A 17 1.652 -19.265 -9.289 1.00 15.15 H new ATOM 0 HD12 LEU A 17 0.007 -19.067 -9.938 1.00 15.15 H new ATOM 0 HD13 LEU A 17 1.277 -17.895 -10.360 1.00 15.15 H new ATOM 0 HD21 LEU A 17 2.492 -17.751 -7.532 1.00 54.40 H new ATOM 0 HD22 LEU A 17 2.151 -16.321 -8.535 1.00 54.40 H new ATOM 0 HD23 LEU A 17 1.461 -16.446 -6.899 1.00 54.40 H new ATOM 332 N THR A 18 -2.664 -15.619 -6.554 1.00 32.22 N ATOM 333 CA THR A 18 -2.945 -15.281 -5.164 1.00 72.43 C ATOM 334 C THR A 18 -3.945 -16.256 -4.553 1.00 21.32 C ATOM 335 O THR A 18 -3.839 -16.615 -3.380 1.00 33.34 O ATOM 336 CB THR A 18 -3.497 -13.849 -5.035 1.00 32.22 C ATOM 337 OG1 THR A 18 -4.769 -13.754 -5.685 1.00 53.24 O ATOM 338 CG2 THR A 18 -2.534 -12.841 -5.643 1.00 60.01 C ATOM 0 H THR A 18 -2.806 -14.852 -7.212 1.00 32.22 H new ATOM 0 HA THR A 18 -2.000 -15.348 -4.625 1.00 72.43 H new ATOM 0 HB THR A 18 -3.614 -13.622 -3.975 1.00 32.22 H new ATOM 0 HG1 THR A 18 -4.708 -14.145 -6.581 1.00 53.24 H new ATOM 0 HG21 THR A 18 -2.945 -11.837 -5.540 1.00 60.01 H new ATOM 0 HG22 THR A 18 -1.576 -12.895 -5.126 1.00 60.01 H new ATOM 0 HG23 THR A 18 -2.390 -13.067 -6.699 1.00 60.01 H new ATOM 346 N HIS A 19 -4.915 -16.683 -5.355 1.00 54.51 N ATOM 347 CA HIS A 19 -5.934 -17.618 -4.892 1.00 72.13 C ATOM 348 C HIS A 19 -5.298 -18.913 -4.396 1.00 3.21 C ATOM 349 O HIS A 19 -5.903 -19.657 -3.624 1.00 62.12 O ATOM 350 CB HIS A 19 -6.926 -17.922 -6.016 1.00 1.22 C ATOM 351 CG HIS A 19 -8.205 -18.537 -5.536 1.00 45.21 C ATOM 352 ND1 HIS A 19 -8.348 -19.888 -5.302 1.00 74.13 N ATOM 353 CD2 HIS A 19 -9.402 -17.976 -5.244 1.00 64.44 C ATOM 354 CE1 HIS A 19 -9.579 -20.133 -4.889 1.00 52.43 C ATOM 355 NE2 HIS A 19 -10.239 -18.989 -4.845 1.00 62.11 N ATOM 0 H HIS A 19 -5.017 -16.396 -6.329 1.00 54.51 H new ATOM 0 HA HIS A 19 -6.467 -17.154 -4.062 1.00 72.13 H new ATOM 0 HB2 HIS A 19 -7.154 -16.998 -6.548 1.00 1.22 H new ATOM 0 HB3 HIS A 19 -6.455 -18.595 -6.733 1.00 1.22 H new ATOM 0 HD2 HIS A 19 -9.652 -16.928 -5.312 1.00 64.44 H new ATOM 0 HE1 HIS A 19 -9.978 -21.103 -4.631 1.00 52.43 H new ATOM 0 HE2 HIS A 19 -11.212 -18.877 -4.561 1.00 62.11 H new ATOM 363 N ARG A 20 -4.074 -19.175 -4.844 1.00 55.04 N ATOM 364 CA ARG A 20 -3.357 -20.381 -4.447 1.00 52.53 C ATOM 365 C ARG A 20 -2.277 -20.057 -3.419 1.00 14.21 C ATOM 366 O ARG A 20 -1.900 -20.906 -2.610 1.00 73.23 O ATOM 367 CB ARG A 20 -2.728 -21.051 -5.670 1.00 23.13 C ATOM 368 CG ARG A 20 -3.670 -21.161 -6.857 1.00 52.21 C ATOM 369 CD ARG A 20 -4.830 -22.099 -6.563 1.00 15.55 C ATOM 370 NE ARG A 20 -5.295 -22.788 -7.763 1.00 71.21 N ATOM 371 CZ ARG A 20 -4.582 -23.707 -8.405 1.00 52.23 C ATOM 372 NH1 ARG A 20 -3.378 -24.044 -7.964 1.00 73.31 N ATOM 373 NH2 ARG A 20 -5.073 -24.290 -9.491 1.00 75.12 N ATOM 0 H ARG A 20 -3.559 -18.568 -5.482 1.00 55.04 H new ATOM 0 HA ARG A 20 -4.072 -21.067 -3.993 1.00 52.53 H new ATOM 0 HB2 ARG A 20 -1.845 -20.486 -5.969 1.00 23.13 H new ATOM 0 HB3 ARG A 20 -2.389 -22.049 -5.393 1.00 23.13 H new ATOM 0 HG2 ARG A 20 -4.055 -20.173 -7.110 1.00 52.21 H new ATOM 0 HG3 ARG A 20 -3.121 -21.522 -7.727 1.00 52.21 H new ATOM 0 HD2 ARG A 20 -4.522 -22.834 -5.819 1.00 15.55 H new ATOM 0 HD3 ARG A 20 -5.653 -21.532 -6.129 1.00 15.55 H new ATOM 0 HE ARG A 20 -6.217 -22.551 -8.128 1.00 71.21 H new ATOM 0 HH11 ARG A 20 -2.997 -23.597 -7.130 1.00 73.31 H new ATOM 0 HH12 ARG A 20 -2.833 -24.750 -8.459 1.00 73.31 H new ATOM 0 HH21 ARG A 20 -5.999 -24.033 -9.834 1.00 75.12 H new ATOM 0 HH22 ARG A 20 -4.525 -24.995 -9.983 1.00 75.12 H new ATOM 387 N LEU A 21 -1.783 -18.824 -3.456 1.00 34.24 N ATOM 388 CA LEU A 21 -0.746 -18.388 -2.527 1.00 52.32 C ATOM 389 C LEU A 21 -1.327 -18.144 -1.138 1.00 4.41 C ATOM 390 O LEU A 21 -1.085 -18.914 -0.209 1.00 31.34 O ATOM 391 CB LEU A 21 -0.076 -17.113 -3.043 1.00 63.34 C ATOM 392 CG LEU A 21 1.182 -17.312 -3.889 1.00 65.32 C ATOM 393 CD1 LEU A 21 2.348 -17.751 -3.017 1.00 23.21 C ATOM 394 CD2 LEU A 21 0.928 -18.328 -4.993 1.00 72.22 C ATOM 0 H LEU A 21 -2.084 -18.109 -4.119 1.00 34.24 H new ATOM 0 HA LEU A 21 -0.000 -19.180 -2.455 1.00 52.32 H new ATOM 0 HB2 LEU A 21 -0.804 -16.558 -3.635 1.00 63.34 H new ATOM 0 HB3 LEU A 21 0.181 -16.489 -2.187 1.00 63.34 H new ATOM 0 HG LEU A 21 1.439 -16.359 -4.352 1.00 65.32 H new ATOM 0 HD11 LEU A 21 3.234 -17.888 -3.636 1.00 23.21 H new ATOM 0 HD12 LEU A 21 2.546 -16.989 -2.263 1.00 23.21 H new ATOM 0 HD13 LEU A 21 2.101 -18.692 -2.525 1.00 23.21 H new ATOM 0 HD21 LEU A 21 1.834 -18.457 -5.585 1.00 72.22 H new ATOM 0 HD22 LEU A 21 0.645 -19.283 -4.550 1.00 72.22 H new ATOM 0 HD23 LEU A 21 0.122 -17.973 -5.636 1.00 72.22 H new ATOM 406 N PHE A 22 -2.095 -17.068 -1.004 1.00 2.41 N ATOM 407 CA PHE A 22 -2.711 -16.722 0.272 1.00 73.42 C ATOM 408 C PHE A 22 -3.455 -17.919 0.858 1.00 24.11 C ATOM 409 O PHE A 22 -3.521 -18.086 2.076 1.00 63.30 O ATOM 410 CB PHE A 22 -3.674 -15.546 0.096 1.00 62.15 C ATOM 411 CG PHE A 22 -2.983 -14.244 -0.191 1.00 43.25 C ATOM 412 CD1 PHE A 22 -2.657 -13.889 -1.490 1.00 44.04 C ATOM 413 CD2 PHE A 22 -2.659 -13.375 0.838 1.00 42.31 C ATOM 414 CE1 PHE A 22 -2.021 -12.691 -1.758 1.00 61.11 C ATOM 415 CE2 PHE A 22 -2.024 -12.175 0.576 1.00 24.54 C ATOM 416 CZ PHE A 22 -1.703 -11.834 -0.723 1.00 52.20 C ATOM 0 H PHE A 22 -2.306 -16.420 -1.763 1.00 2.41 H new ATOM 0 HA PHE A 22 -1.919 -16.434 0.963 1.00 73.42 H new ATOM 0 HB2 PHE A 22 -4.363 -15.770 -0.718 1.00 62.15 H new ATOM 0 HB3 PHE A 22 -4.273 -15.439 1.000 1.00 62.15 H new ATOM 0 HD1 PHE A 22 -2.903 -14.556 -2.303 1.00 44.04 H new ATOM 0 HD2 PHE A 22 -2.905 -13.638 1.856 1.00 42.31 H new ATOM 0 HE1 PHE A 22 -1.773 -12.426 -2.775 1.00 61.11 H new ATOM 0 HE2 PHE A 22 -1.779 -11.505 1.387 1.00 24.54 H new ATOM 0 HZ PHE A 22 -1.204 -10.899 -0.929 1.00 52.20 H new ATOM 426 N ARG A 23 -4.013 -18.748 -0.018 1.00 31.13 N ATOM 427 CA ARG A 23 -4.753 -19.928 0.412 1.00 35.21 C ATOM 428 C ARG A 23 -3.804 -21.079 0.733 1.00 1.30 C ATOM 429 O ARG A 23 -4.077 -21.895 1.613 1.00 32.10 O ATOM 430 CB ARG A 23 -5.744 -20.358 -0.672 1.00 12.44 C ATOM 431 CG ARG A 23 -6.862 -19.355 -0.907 1.00 0.11 C ATOM 432 CD ARG A 23 -7.656 -19.098 0.364 1.00 12.31 C ATOM 433 NE ARG A 23 -8.906 -18.391 0.095 1.00 22.32 N ATOM 434 CZ ARG A 23 -10.009 -18.989 -0.340 1.00 70.34 C ATOM 435 NH1 ARG A 23 -10.017 -20.298 -0.555 1.00 14.34 N ATOM 436 NH2 ARG A 23 -11.107 -18.278 -0.562 1.00 72.31 N ATOM 0 H ARG A 23 -3.967 -18.624 -1.029 1.00 31.13 H new ATOM 0 HA ARG A 23 -5.303 -19.670 1.317 1.00 35.21 H new ATOM 0 HB2 ARG A 23 -5.204 -20.513 -1.606 1.00 12.44 H new ATOM 0 HB3 ARG A 23 -6.180 -21.317 -0.394 1.00 12.44 H new ATOM 0 HG2 ARG A 23 -6.441 -18.417 -1.270 1.00 0.11 H new ATOM 0 HG3 ARG A 23 -7.529 -19.727 -1.685 1.00 0.11 H new ATOM 0 HD2 ARG A 23 -7.874 -20.047 0.853 1.00 12.31 H new ATOM 0 HD3 ARG A 23 -7.051 -18.514 1.057 1.00 12.31 H new ATOM 0 HE ARG A 23 -8.933 -17.383 0.250 1.00 22.32 H new ATOM 0 HH11 ARG A 23 -9.175 -20.848 -0.386 1.00 14.34 H new ATOM 0 HH12 ARG A 23 -10.866 -20.755 -0.889 1.00 14.34 H new ATOM 0 HH21 ARG A 23 -11.104 -17.271 -0.399 1.00 72.31 H new ATOM 0 HH22 ARG A 23 -11.954 -18.738 -0.896 1.00 72.31 H new ATOM 450 N ARG A 24 -2.688 -21.137 0.013 1.00 13.30 N ATOM 451 CA ARG A 24 -1.699 -22.188 0.220 1.00 54.32 C ATOM 452 C ARG A 24 -0.283 -21.638 0.074 1.00 33.15 C ATOM 453 O ARG A 24 0.693 -22.326 0.372 1.00 44.11 O ATOM 454 CB ARG A 24 -1.920 -23.328 -0.776 1.00 20.12 C ATOM 455 CG ARG A 24 -2.686 -24.505 -0.194 1.00 1.11 C ATOM 456 CD ARG A 24 -3.953 -24.790 -0.984 1.00 75.12 C ATOM 457 NE ARG A 24 -3.747 -25.823 -1.996 1.00 41.42 N ATOM 458 CZ ARG A 24 -4.736 -26.510 -2.557 1.00 45.24 C ATOM 459 NH1 ARG A 24 -5.993 -26.275 -2.207 1.00 64.13 N ATOM 460 NH2 ARG A 24 -4.468 -27.434 -3.471 1.00 44.34 N ATOM 0 H ARG A 24 -2.446 -20.469 -0.719 1.00 13.30 H new ATOM 0 HA ARG A 24 -1.819 -22.571 1.233 1.00 54.32 H new ATOM 0 HB2 ARG A 24 -2.462 -22.944 -1.640 1.00 20.12 H new ATOM 0 HB3 ARG A 24 -0.952 -23.677 -1.136 1.00 20.12 H new ATOM 0 HG2 ARG A 24 -2.050 -25.390 -0.193 1.00 1.11 H new ATOM 0 HG3 ARG A 24 -2.943 -24.296 0.844 1.00 1.11 H new ATOM 0 HD2 ARG A 24 -4.743 -25.104 -0.301 1.00 75.12 H new ATOM 0 HD3 ARG A 24 -4.294 -23.873 -1.466 1.00 75.12 H new ATOM 0 HE ARG A 24 -2.791 -26.028 -2.288 1.00 41.42 H new ATOM 0 HH11 ARG A 24 -6.203 -25.565 -1.505 1.00 64.13 H new ATOM 0 HH12 ARG A 24 -6.750 -26.804 -2.640 1.00 64.13 H new ATOM 0 HH21 ARG A 24 -3.502 -27.617 -3.743 1.00 44.34 H new ATOM 0 HH22 ARG A 24 -5.228 -27.961 -3.901 1.00 44.34 H new TER 474 ARG A 24