USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 1 HIS N :NH3+ -146:sc= 2.5 (180deg=1.19) USER MOD Set 1.2: A 5 THR OG1 : rot 84:sc= 1.33 USER MOD Single : A 1 HIS : no HE2:sc= -1.28! C(o=-1.3!,f=-7.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.345 USER MOD Single : A 8 SER OG : rot -14:sc= 0.0776 USER MOD Single : A 11 SER OG : rot -78:sc= -0.0651 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -1.83 F(o=-2.9!,f=-1.8) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -3.46! (180deg=-6.81!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.549 -5.774 0.945 1.00 0.00 N ATOM 2 CA HIS A 1 -21.035 -5.968 0.788 1.00 0.00 C ATOM 3 C HIS A 1 -21.641 -4.607 0.420 1.00 0.00 C ATOM 4 O HIS A 1 -20.868 -3.688 0.214 1.00 0.00 O ATOM 5 CB HIS A 1 -21.627 -6.488 2.143 1.00 0.00 C ATOM 6 CG HIS A 1 -23.113 -6.751 1.966 1.00 0.00 C ATOM 7 ND1 HIS A 1 -24.075 -5.921 2.203 1.00 0.00 N ATOM 8 CD2 HIS A 1 -23.747 -7.889 1.512 1.00 0.00 C ATOM 9 CE1 HIS A 1 -25.206 -6.488 1.919 1.00 0.00 C ATOM 10 NE2 HIS A 1 -25.050 -7.710 1.487 1.00 0.00 N ATOM 0 H1 HIS A 1 -19.052 -6.630 0.627 1.00 0.00 H new ATOM 0 H2 HIS A 1 -19.242 -4.962 0.372 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.326 -5.596 1.945 1.00 0.00 H new ATOM 0 HA HIS A 1 -21.263 -6.697 0.011 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -21.117 -7.401 2.451 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -21.466 -5.752 2.931 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -23.962 -4.971 2.557 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -23.244 -8.799 1.218 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -26.166 -6.005 2.027 1.00 0.00 H new ATOM 20 N ALA A 2 -22.940 -4.475 0.320 1.00 0.00 N ATOM 21 CA ALA A 2 -23.485 -3.119 -0.006 1.00 0.00 C ATOM 22 C ALA A 2 -23.062 -2.365 1.326 1.00 0.00 C ATOM 23 O ALA A 2 -22.631 -3.059 2.229 1.00 0.00 O ATOM 24 CB ALA A 2 -25.004 -3.313 -0.213 1.00 0.00 C ATOM 0 H ALA A 2 -23.627 -5.218 0.445 1.00 0.00 H new ATOM 0 HA ALA A 2 -23.146 -2.584 -0.893 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -25.464 -2.355 -0.455 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -25.173 -4.014 -1.031 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.448 -3.708 0.701 1.00 0.00 H new ATOM 30 N GLU A 3 -23.172 -1.071 1.449 1.00 0.00 N ATOM 31 CA GLU A 3 -22.753 -0.308 2.707 1.00 0.00 C ATOM 32 C GLU A 3 -21.627 -0.877 3.682 1.00 0.00 C ATOM 33 O GLU A 3 -21.416 -0.386 4.775 1.00 0.00 O ATOM 34 CB GLU A 3 -24.073 -0.046 3.518 1.00 0.00 C ATOM 35 CG GLU A 3 -24.783 -1.368 4.041 1.00 0.00 C ATOM 36 CD GLU A 3 -25.413 -2.240 2.958 1.00 0.00 C ATOM 37 OE1 GLU A 3 -26.108 -1.667 2.135 1.00 0.00 O ATOM 38 OE2 GLU A 3 -25.164 -3.432 3.014 1.00 0.00 O ATOM 0 H GLU A 3 -23.546 -0.472 0.713 1.00 0.00 H new ATOM 0 HA GLU A 3 -22.234 0.568 2.319 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -23.843 0.592 4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -24.771 0.504 2.888 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -24.050 -1.964 4.584 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -25.557 -1.087 4.755 1.00 0.00 H new ATOM 45 N GLY A 4 -20.892 -1.879 3.264 1.00 0.00 N ATOM 46 CA GLY A 4 -19.795 -2.538 4.063 1.00 0.00 C ATOM 47 C GLY A 4 -18.739 -3.231 3.194 1.00 0.00 C ATOM 48 O GLY A 4 -18.727 -4.440 3.039 1.00 0.00 O ATOM 0 H GLY A 4 -21.014 -2.296 2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.307 -1.787 4.684 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.237 -3.271 4.737 1.00 0.00 H new ATOM 52 N THR A 5 -17.880 -2.447 2.617 1.00 0.00 N ATOM 53 CA THR A 5 -16.775 -3.002 1.734 1.00 0.00 C ATOM 54 C THR A 5 -15.434 -2.366 2.113 1.00 0.00 C ATOM 55 O THR A 5 -14.759 -1.727 1.332 1.00 0.00 O ATOM 56 CB THR A 5 -17.111 -2.722 0.251 1.00 0.00 C ATOM 57 OG1 THR A 5 -18.322 -3.441 0.073 1.00 0.00 O ATOM 58 CG2 THR A 5 -16.248 -3.531 -0.690 1.00 0.00 C ATOM 0 H THR A 5 -17.880 -1.431 2.709 1.00 0.00 H new ATOM 0 HA THR A 5 -16.698 -4.079 1.880 1.00 0.00 H new ATOM 0 HB THR A 5 -17.054 -1.649 0.066 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.076 -2.890 0.371 1.00 0.00 H new ATOM 0 HG21 THR A 5 -16.519 -3.302 -1.720 1.00 0.00 H new ATOM 0 HG22 THR A 5 -15.199 -3.282 -0.527 1.00 0.00 H new ATOM 0 HG23 THR A 5 -16.402 -4.594 -0.502 1.00 0.00 H new ATOM 66 N PHE A 6 -15.112 -2.602 3.349 1.00 0.00 N ATOM 67 CA PHE A 6 -13.863 -2.116 4.041 1.00 0.00 C ATOM 68 C PHE A 6 -13.182 -0.785 3.611 1.00 0.00 C ATOM 69 O PHE A 6 -13.191 0.176 4.350 1.00 0.00 O ATOM 70 CB PHE A 6 -12.854 -3.286 3.937 1.00 0.00 C ATOM 71 CG PHE A 6 -13.489 -4.548 4.523 1.00 0.00 C ATOM 72 CD1 PHE A 6 -13.748 -4.630 5.870 1.00 0.00 C ATOM 73 CD2 PHE A 6 -13.814 -5.611 3.707 1.00 0.00 C ATOM 74 CE1 PHE A 6 -14.331 -5.762 6.402 1.00 0.00 C ATOM 75 CE2 PHE A 6 -14.397 -6.746 4.233 1.00 0.00 C ATOM 76 CZ PHE A 6 -14.656 -6.822 5.583 1.00 0.00 C ATOM 0 H PHE A 6 -15.708 -3.157 3.964 1.00 0.00 H new ATOM 0 HA PHE A 6 -14.189 -1.838 5.043 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -12.578 -3.453 2.896 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -11.938 -3.041 4.475 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.494 -3.803 6.517 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -13.611 -5.555 2.648 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.533 -5.817 7.462 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.650 -7.573 3.586 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.112 -7.708 5.999 1.00 0.00 H new ATOM 86 N THR A 7 -12.636 -0.730 2.422 1.00 0.00 N ATOM 87 CA THR A 7 -11.926 0.523 1.914 1.00 0.00 C ATOM 88 C THR A 7 -11.182 1.302 3.039 1.00 0.00 C ATOM 89 O THR A 7 -10.000 1.080 3.227 1.00 0.00 O ATOM 90 CB THR A 7 -13.003 1.428 1.185 1.00 0.00 C ATOM 91 OG1 THR A 7 -12.528 2.759 1.231 1.00 0.00 O ATOM 92 CG2 THR A 7 -14.354 1.587 1.867 1.00 0.00 C ATOM 0 H THR A 7 -12.644 -1.505 1.759 1.00 0.00 H new ATOM 0 HA THR A 7 -11.143 0.228 1.216 1.00 0.00 H new ATOM 0 HB THR A 7 -13.134 0.941 0.219 1.00 0.00 H new ATOM 0 HG1 THR A 7 -13.170 3.351 0.786 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.994 2.230 1.262 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.823 0.609 1.978 1.00 0.00 H new ATOM 0 HG23 THR A 7 -14.215 2.036 2.850 1.00 0.00 H new ATOM 100 N SER A 8 -11.846 2.166 3.746 1.00 0.00 N ATOM 101 CA SER A 8 -11.235 2.963 4.864 1.00 0.00 C ATOM 102 C SER A 8 -10.278 2.205 5.804 1.00 0.00 C ATOM 103 O SER A 8 -9.176 2.668 6.033 1.00 0.00 O ATOM 104 CB SER A 8 -12.372 3.581 5.693 1.00 0.00 C ATOM 105 OG SER A 8 -13.306 2.546 5.998 1.00 0.00 O ATOM 0 H SER A 8 -12.834 2.368 3.594 1.00 0.00 H new ATOM 0 HA SER A 8 -10.605 3.707 4.377 1.00 0.00 H new ATOM 0 HB2 SER A 8 -11.980 4.023 6.609 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.858 4.382 5.136 1.00 0.00 H new ATOM 0 HG SER A 8 -13.126 1.766 5.433 1.00 0.00 H new ATOM 111 N ASP A 9 -10.688 1.082 6.321 1.00 0.00 N ATOM 112 CA ASP A 9 -9.804 0.301 7.242 1.00 0.00 C ATOM 113 C ASP A 9 -8.680 -0.407 6.438 1.00 0.00 C ATOM 114 O ASP A 9 -7.508 -0.108 6.598 1.00 0.00 O ATOM 115 CB ASP A 9 -10.784 -0.662 8.008 1.00 0.00 C ATOM 116 CG ASP A 9 -11.630 -1.479 7.062 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.176 -2.535 6.679 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.690 -0.986 6.763 1.00 0.00 O ATOM 0 H ASP A 9 -11.603 0.665 6.147 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.258 0.910 7.962 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.208 -1.330 8.648 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.432 -0.076 8.660 1.00 0.00 H new ATOM 123 N VAL A 10 -9.056 -1.323 5.593 1.00 0.00 N ATOM 124 CA VAL A 10 -8.079 -2.081 4.746 1.00 0.00 C ATOM 125 C VAL A 10 -6.946 -1.175 4.209 1.00 0.00 C ATOM 126 O VAL A 10 -5.790 -1.532 4.339 1.00 0.00 O ATOM 127 CB VAL A 10 -8.904 -2.775 3.602 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.644 -1.774 2.725 1.00 0.00 C ATOM 129 CG2 VAL A 10 -7.971 -3.601 2.696 1.00 0.00 C ATOM 0 H VAL A 10 -10.029 -1.590 5.446 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.563 -2.836 5.338 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.635 -3.414 4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.197 -2.307 1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -10.339 -1.198 3.337 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.927 -1.099 2.258 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -8.556 -4.076 1.908 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -7.224 -2.945 2.248 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -7.472 -4.367 3.290 1.00 0.00 H new ATOM 139 N SER A 11 -7.255 -0.034 3.639 1.00 0.00 N ATOM 140 CA SER A 11 -6.138 0.849 3.120 1.00 0.00 C ATOM 141 C SER A 11 -5.467 1.489 4.338 1.00 0.00 C ATOM 142 O SER A 11 -4.274 1.353 4.503 1.00 0.00 O ATOM 143 CB SER A 11 -6.681 1.965 2.200 1.00 0.00 C ATOM 144 OG SER A 11 -7.448 2.833 3.036 1.00 0.00 O ATOM 0 H SER A 11 -8.201 0.325 3.509 1.00 0.00 H new ATOM 0 HA SER A 11 -5.439 0.249 2.537 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.865 2.506 1.722 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.297 1.548 1.403 1.00 0.00 H new ATOM 0 HG SER A 11 -8.324 2.429 3.210 1.00 0.00 H new ATOM 150 N SER A 12 -6.221 2.171 5.174 1.00 0.00 N ATOM 151 CA SER A 12 -5.639 2.831 6.420 1.00 0.00 C ATOM 152 C SER A 12 -4.508 1.961 6.989 1.00 0.00 C ATOM 153 O SER A 12 -3.459 2.437 7.380 1.00 0.00 O ATOM 154 CB SER A 12 -6.731 2.997 7.489 1.00 0.00 C ATOM 155 OG SER A 12 -6.062 3.551 8.626 1.00 0.00 O ATOM 0 H SER A 12 -7.225 2.306 5.055 1.00 0.00 H new ATOM 0 HA SER A 12 -5.248 3.811 6.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.526 3.656 7.140 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.193 2.040 7.732 1.00 0.00 H new ATOM 0 HG SER A 12 -6.707 3.685 9.352 1.00 0.00 H new ATOM 161 N TYR A 13 -4.806 0.692 7.011 1.00 0.00 N ATOM 162 CA TYR A 13 -3.858 -0.344 7.505 1.00 0.00 C ATOM 163 C TYR A 13 -2.765 -0.559 6.421 1.00 0.00 C ATOM 164 O TYR A 13 -1.605 -0.359 6.705 1.00 0.00 O ATOM 165 CB TYR A 13 -4.701 -1.615 7.773 1.00 0.00 C ATOM 166 CG TYR A 13 -3.789 -2.775 8.194 1.00 0.00 C ATOM 167 CD1 TYR A 13 -3.064 -3.483 7.256 1.00 0.00 C ATOM 168 CD2 TYR A 13 -3.673 -3.122 9.522 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.238 -4.521 7.647 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.843 -4.163 9.903 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.127 -4.859 8.967 1.00 0.00 C ATOM 172 OH TYR A 13 -1.301 -5.886 9.350 1.00 0.00 O ATOM 0 H TYR A 13 -5.701 0.318 6.695 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.345 -0.061 8.424 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.434 -1.416 8.555 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.258 -1.887 6.876 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.143 -3.224 6.210 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.232 -2.579 10.270 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.677 -5.068 6.904 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -2.760 -4.428 10.947 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.340 -5.992 10.323 1.00 0.00 H new ATOM 182 N LEU A 14 -3.133 -0.951 5.229 1.00 0.00 N ATOM 183 CA LEU A 14 -2.133 -1.177 4.121 1.00 0.00 C ATOM 184 C LEU A 14 -1.109 -0.011 4.033 1.00 0.00 C ATOM 185 O LEU A 14 0.077 -0.236 4.197 1.00 0.00 O ATOM 186 CB LEU A 14 -2.966 -1.344 2.820 1.00 0.00 C ATOM 187 CG LEU A 14 -2.146 -1.904 1.632 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.136 -2.203 0.508 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.203 -0.833 1.070 1.00 0.00 C ATOM 0 H LEU A 14 -4.102 -1.130 4.964 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.528 -2.066 4.300 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.806 -2.010 3.018 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.385 -0.378 2.539 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.580 -2.773 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.599 -2.601 -0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.866 -2.936 0.852 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.650 -1.285 0.222 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.637 -1.248 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.787 0.020 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.515 -0.509 1.850 1.00 0.00 H new ATOM 201 N GLU A 15 -1.577 1.185 3.789 1.00 0.00 N ATOM 202 CA GLU A 15 -0.657 2.371 3.690 1.00 0.00 C ATOM 203 C GLU A 15 0.231 2.429 4.960 1.00 0.00 C ATOM 204 O GLU A 15 1.447 2.419 4.916 1.00 0.00 O ATOM 205 CB GLU A 15 -1.484 3.703 3.578 1.00 0.00 C ATOM 206 CG GLU A 15 -2.815 3.565 2.749 1.00 0.00 C ATOM 207 CD GLU A 15 -2.718 2.663 1.528 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.843 2.917 0.725 1.00 0.00 O ATOM 209 OE2 GLU A 15 -3.553 1.777 1.494 1.00 0.00 O ATOM 0 H GLU A 15 -2.565 1.399 3.652 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.038 2.265 2.799 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.728 4.052 4.581 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.859 4.468 3.117 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.596 3.181 3.405 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.129 4.557 2.426 1.00 0.00 H new ATOM 216 N GLY A 16 -0.454 2.483 6.079 1.00 0.00 N ATOM 217 CA GLY A 16 0.181 2.544 7.460 1.00 0.00 C ATOM 218 C GLY A 16 1.244 1.462 7.664 1.00 0.00 C ATOM 219 O GLY A 16 2.262 1.623 8.313 1.00 0.00 O ATOM 0 H GLY A 16 -1.474 2.488 6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.633 3.525 7.606 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.594 2.435 8.218 1.00 0.00 H new ATOM 223 N GLN A 17 0.955 0.342 7.089 1.00 0.00 N ATOM 224 CA GLN A 17 1.842 -0.856 7.145 1.00 0.00 C ATOM 225 C GLN A 17 3.061 -0.563 6.222 1.00 0.00 C ATOM 226 O GLN A 17 4.177 -0.364 6.686 1.00 0.00 O ATOM 227 CB GLN A 17 0.884 -2.023 6.707 1.00 0.00 C ATOM 228 CG GLN A 17 1.545 -3.433 6.677 1.00 0.00 C ATOM 229 CD GLN A 17 2.552 -3.583 5.555 1.00 0.00 C ATOM 230 OE1 GLN A 17 3.789 -3.719 5.834 1.00 0.00 O flip ATOM 231 NE2 GLN A 17 2.248 -3.582 4.387 1.00 0.00 N flip ATOM 0 H GLN A 17 0.099 0.194 6.554 1.00 0.00 H new ATOM 0 HA GLN A 17 2.287 -1.119 8.105 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.033 -2.050 7.387 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.492 -1.800 5.715 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.039 -3.618 7.631 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.769 -4.191 6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.271 -3.476 4.114 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.968 -3.687 3.672 1.00 0.00 H new ATOM 240 N ALA A 18 2.780 -0.513 4.950 1.00 0.00 N ATOM 241 CA ALA A 18 3.797 -0.247 3.887 1.00 0.00 C ATOM 242 C ALA A 18 4.790 0.894 4.251 1.00 0.00 C ATOM 243 O ALA A 18 5.994 0.707 4.248 1.00 0.00 O ATOM 244 CB ALA A 18 2.979 0.057 2.615 1.00 0.00 C ATOM 0 H ALA A 18 1.838 -0.653 4.585 1.00 0.00 H new ATOM 0 HA ALA A 18 4.452 -1.108 3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.657 0.263 1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.357 -0.803 2.368 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.344 0.926 2.789 1.00 0.00 H new ATOM 250 N ALA A 19 4.225 2.031 4.548 1.00 0.00 N ATOM 251 CA ALA A 19 4.967 3.279 4.933 1.00 0.00 C ATOM 252 C ALA A 19 6.295 3.067 5.702 1.00 0.00 C ATOM 253 O ALA A 19 7.261 3.781 5.538 1.00 0.00 O ATOM 254 CB ALA A 19 3.951 4.118 5.746 1.00 0.00 C ATOM 0 H ALA A 19 3.213 2.157 4.540 1.00 0.00 H new ATOM 0 HA ALA A 19 5.313 3.782 4.030 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.420 5.049 6.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.084 4.342 5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.632 3.554 6.623 1.00 0.00 H new ATOM 260 N LYS A 20 6.271 2.064 6.527 1.00 0.00 N ATOM 261 CA LYS A 20 7.453 1.698 7.369 1.00 0.00 C ATOM 262 C LYS A 20 8.024 0.321 6.956 1.00 0.00 C ATOM 263 O LYS A 20 9.146 0.183 6.523 1.00 0.00 O ATOM 264 CB LYS A 20 7.018 1.656 8.879 1.00 0.00 C ATOM 265 CG LYS A 20 5.548 2.137 9.129 1.00 0.00 C ATOM 266 CD LYS A 20 5.062 1.605 10.518 1.00 0.00 C ATOM 267 CE LYS A 20 4.984 0.074 10.493 1.00 0.00 C ATOM 268 NZ LYS A 20 3.977 -0.282 9.460 1.00 0.00 N ATOM 0 H LYS A 20 5.460 1.461 6.661 1.00 0.00 H new ATOM 0 HA LYS A 20 8.231 2.448 7.223 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.124 0.636 9.249 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.698 2.279 9.460 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.500 3.226 9.106 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.894 1.772 8.337 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.747 1.930 11.301 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.084 2.024 10.756 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.955 -0.360 10.254 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.693 -0.315 11.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.637 -1.251 9.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.176 0.380 9.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.412 -0.225 8.517 1.00 0.00 H new ATOM 282 N GLU A 21 7.214 -0.684 7.086 1.00 0.00 N ATOM 283 CA GLU A 21 7.630 -2.081 6.734 1.00 0.00 C ATOM 284 C GLU A 21 8.130 -2.256 5.286 1.00 0.00 C ATOM 285 O GLU A 21 9.065 -2.987 5.029 1.00 0.00 O ATOM 286 CB GLU A 21 6.409 -2.944 7.055 1.00 0.00 C ATOM 287 CG GLU A 21 6.287 -3.063 8.639 1.00 0.00 C ATOM 288 CD GLU A 21 4.917 -2.784 9.210 1.00 0.00 C ATOM 289 OE1 GLU A 21 3.986 -2.648 8.454 1.00 0.00 O ATOM 290 OE2 GLU A 21 4.818 -2.682 10.408 1.00 0.00 O ATOM 0 H GLU A 21 6.257 -0.603 7.429 1.00 0.00 H new ATOM 0 HA GLU A 21 8.506 -2.377 7.311 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.507 -2.497 6.637 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.513 -3.932 6.606 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.586 -4.069 8.934 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.998 -2.373 9.093 1.00 0.00 H new ATOM 297 N PHE A 22 7.524 -1.567 4.358 1.00 0.00 N ATOM 298 CA PHE A 22 7.962 -1.704 2.931 1.00 0.00 C ATOM 299 C PHE A 22 9.221 -0.834 2.788 1.00 0.00 C ATOM 300 O PHE A 22 10.204 -1.250 2.205 1.00 0.00 O ATOM 301 CB PHE A 22 6.821 -1.209 2.012 1.00 0.00 C ATOM 302 CG PHE A 22 7.123 -1.756 0.622 1.00 0.00 C ATOM 303 CD1 PHE A 22 6.935 -3.100 0.389 1.00 0.00 C ATOM 304 CD2 PHE A 22 7.599 -0.954 -0.392 1.00 0.00 C ATOM 305 CE1 PHE A 22 7.217 -3.647 -0.837 1.00 0.00 C ATOM 306 CE2 PHE A 22 7.886 -1.498 -1.628 1.00 0.00 C ATOM 307 CZ PHE A 22 7.694 -2.846 -1.844 1.00 0.00 C ATOM 0 H PHE A 22 6.752 -0.920 4.519 1.00 0.00 H new ATOM 0 HA PHE A 22 8.184 -2.734 2.652 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.854 -1.564 2.368 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.776 -0.120 2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.561 -3.731 1.181 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.748 0.102 -0.220 1.00 0.00 H new ATOM 0 HE1 PHE A 22 7.064 -4.702 -1.009 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.260 -0.870 -2.423 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.920 -3.273 -2.810 1.00 0.00 H new ATOM 317 N ILE A 23 9.169 0.360 3.322 1.00 0.00 N ATOM 318 CA ILE A 23 10.381 1.251 3.224 1.00 0.00 C ATOM 319 C ILE A 23 11.584 0.421 3.760 1.00 0.00 C ATOM 320 O ILE A 23 12.639 0.362 3.155 1.00 0.00 O ATOM 321 CB ILE A 23 10.088 2.573 4.052 1.00 0.00 C ATOM 322 CG1 ILE A 23 10.552 3.760 3.160 1.00 0.00 C ATOM 323 CG2 ILE A 23 10.899 2.655 5.375 1.00 0.00 C ATOM 324 CD1 ILE A 23 10.060 5.106 3.753 1.00 0.00 C ATOM 0 H ILE A 23 8.366 0.755 3.811 1.00 0.00 H new ATOM 0 HA ILE A 23 10.616 1.569 2.208 1.00 0.00 H new ATOM 0 HB ILE A 23 9.029 2.591 4.309 1.00 0.00 H new ATOM 0 HG12 ILE A 23 11.639 3.764 3.086 1.00 0.00 H new ATOM 0 HG13 ILE A 23 10.164 3.637 2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 23 10.654 3.581 5.895 1.00 0.00 H new ATOM 0 HG22 ILE A 23 10.647 1.805 6.010 1.00 0.00 H new ATOM 0 HG23 ILE A 23 11.965 2.636 5.150 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.393 5.927 3.118 1.00 0.00 H new ATOM 0 HD12 ILE A 23 8.971 5.105 3.804 1.00 0.00 H new ATOM 0 HD13 ILE A 23 10.470 5.234 4.755 1.00 0.00 H new ATOM 336 N ALA A 24 11.381 -0.200 4.896 1.00 0.00 N ATOM 337 CA ALA A 24 12.424 -1.058 5.541 1.00 0.00 C ATOM 338 C ALA A 24 12.797 -2.122 4.472 1.00 0.00 C ATOM 339 O ALA A 24 13.927 -2.129 4.033 1.00 0.00 O ATOM 340 CB ALA A 24 11.772 -1.649 6.812 1.00 0.00 C ATOM 0 H ALA A 24 10.507 -0.145 5.419 1.00 0.00 H new ATOM 0 HA ALA A 24 13.335 -0.546 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.490 -2.287 7.326 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.467 -0.839 7.475 1.00 0.00 H new ATOM 0 HB3 ALA A 24 10.898 -2.238 6.533 1.00 0.00 H new ATOM 346 N TRP A 25 11.850 -2.952 4.109 1.00 0.00 N ATOM 347 CA TRP A 25 12.028 -4.038 3.069 1.00 0.00 C ATOM 348 C TRP A 25 13.091 -3.680 1.994 1.00 0.00 C ATOM 349 O TRP A 25 14.132 -4.279 1.820 1.00 0.00 O ATOM 350 CB TRP A 25 10.585 -4.260 2.459 1.00 0.00 C ATOM 351 CG TRP A 25 10.572 -4.303 0.915 1.00 0.00 C ATOM 352 CD1 TRP A 25 10.145 -3.350 0.049 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.009 -5.328 0.199 1.00 0.00 C ATOM 354 NE1 TRP A 25 10.371 -3.904 -1.136 1.00 0.00 N ATOM 355 CE2 TRP A 25 10.900 -5.117 -1.154 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.520 -6.478 0.729 1.00 0.00 C ATOM 357 CZ2 TRP A 25 11.327 -6.119 -2.017 1.00 0.00 C ATOM 358 CZ3 TRP A 25 11.954 -7.494 -0.120 1.00 0.00 C ATOM 359 CH2 TRP A 25 11.857 -7.313 -1.503 1.00 0.00 C ATOM 0 H TRP A 25 10.911 -2.925 4.507 1.00 0.00 H new ATOM 0 HA TRP A 25 12.420 -4.954 3.512 1.00 0.00 H new ATOM 0 HB2 TRP A 25 10.175 -5.194 2.845 1.00 0.00 H new ATOM 0 HB3 TRP A 25 9.928 -3.459 2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 25 9.725 -2.380 0.269 1.00 0.00 H new ATOM 0 HE1 TRP A 25 10.145 -3.413 -2.001 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.587 -6.599 1.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 11.251 -5.979 -3.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 12.360 -8.409 0.285 1.00 0.00 H new ATOM 0 HH2 TRP A 25 12.189 -8.091 -2.175 1.00 0.00 H new ATOM 370 N LEU A 26 12.715 -2.644 1.310 1.00 0.00 N ATOM 371 CA LEU A 26 13.491 -2.028 0.199 1.00 0.00 C ATOM 372 C LEU A 26 14.996 -1.796 0.488 1.00 0.00 C ATOM 373 O LEU A 26 15.825 -1.845 -0.404 1.00 0.00 O ATOM 374 CB LEU A 26 12.664 -0.777 -0.082 1.00 0.00 C ATOM 375 CG LEU A 26 13.227 0.069 -1.218 1.00 0.00 C ATOM 376 CD1 LEU A 26 13.206 -0.729 -2.526 1.00 0.00 C ATOM 377 CD2 LEU A 26 12.287 1.252 -1.414 1.00 0.00 C ATOM 0 H LEU A 26 11.834 -2.163 1.491 1.00 0.00 H new ATOM 0 HA LEU A 26 13.598 -2.675 -0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 26 11.643 -1.071 -0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.613 -0.172 0.823 1.00 0.00 H new ATOM 0 HG LEU A 26 14.245 0.374 -0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.610 -0.117 -3.332 1.00 0.00 H new ATOM 0 HD12 LEU A 26 13.813 -1.628 -2.414 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.180 -1.011 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.659 1.882 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.291 0.888 -1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.237 1.834 -0.494 1.00 0.00 H new ATOM 389 N VAL A 27 15.214 -1.552 1.749 1.00 0.00 N ATOM 390 CA VAL A 27 16.503 -1.263 2.493 1.00 0.00 C ATOM 391 C VAL A 27 16.366 0.190 3.012 1.00 0.00 C ATOM 392 O VAL A 27 17.148 1.087 2.783 1.00 0.00 O ATOM 393 CB VAL A 27 17.758 -1.419 1.544 1.00 0.00 C ATOM 394 CG1 VAL A 27 19.065 -1.049 2.284 1.00 0.00 C ATOM 395 CG2 VAL A 27 17.944 -2.925 1.212 1.00 0.00 C ATOM 0 H VAL A 27 14.426 -1.539 2.397 1.00 0.00 H new ATOM 0 HA VAL A 27 16.660 -1.966 3.312 1.00 0.00 H new ATOM 0 HB VAL A 27 17.586 -0.784 0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 27 19.912 -1.165 1.607 1.00 0.00 H new ATOM 0 HG12 VAL A 27 19.011 -0.014 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 27 19.195 -1.706 3.144 1.00 0.00 H new ATOM 0 HG21 VAL A 27 18.807 -3.049 0.557 1.00 0.00 H new ATOM 0 HG22 VAL A 27 18.105 -3.484 2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 27 17.051 -3.300 0.711 1.00 0.00 H new ATOM 405 N LYS A 28 15.288 0.346 3.726 1.00 0.00 N ATOM 406 CA LYS A 28 14.873 1.641 4.372 1.00 0.00 C ATOM 407 C LYS A 28 14.566 2.827 3.415 1.00 0.00 C ATOM 408 O LYS A 28 14.496 3.948 3.876 1.00 0.00 O ATOM 409 CB LYS A 28 15.998 2.031 5.377 1.00 0.00 C ATOM 410 CG LYS A 28 16.203 0.878 6.395 1.00 0.00 C ATOM 411 CD LYS A 28 17.323 1.251 7.409 1.00 0.00 C ATOM 412 CE LYS A 28 16.962 2.507 8.197 1.00 0.00 C ATOM 413 NZ LYS A 28 18.069 2.718 9.188 1.00 0.00 N ATOM 0 H LYS A 28 14.633 -0.416 3.902 1.00 0.00 H new ATOM 0 HA LYS A 28 13.912 1.457 4.852 1.00 0.00 H new ATOM 0 HB2 LYS A 28 16.927 2.227 4.842 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.731 2.949 5.900 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.272 0.682 6.926 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.469 -0.039 5.869 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.484 0.421 8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.260 1.410 6.876 1.00 0.00 H new ATOM 0 HE2 LYS A 28 16.865 3.367 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 28 16.005 2.386 8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.871 3.567 9.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 18.136 1.891 9.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.969 2.842 8.682 1.00 0.00 H new ATOM 427 N GLY A 29 14.380 2.579 2.141 1.00 0.00 N ATOM 428 CA GLY A 29 14.078 3.726 1.176 1.00 0.00 C ATOM 429 C GLY A 29 15.213 4.083 0.202 1.00 0.00 C ATOM 430 O GLY A 29 15.641 5.216 0.128 1.00 0.00 O ATOM 0 H GLY A 29 14.420 1.653 1.716 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.192 3.467 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.829 4.613 1.759 1.00 0.00 H new ATOM 434 N ARG A 30 15.637 3.082 -0.500 1.00 0.00 N ATOM 435 CA ARG A 30 16.734 3.165 -1.518 1.00 0.00 C ATOM 436 C ARG A 30 16.269 2.382 -2.791 1.00 0.00 C ATOM 437 O ARG A 30 15.151 1.897 -2.773 1.00 0.00 O ATOM 438 CB ARG A 30 17.978 2.573 -0.774 1.00 0.00 C ATOM 439 CG ARG A 30 19.272 2.517 -1.659 1.00 0.00 C ATOM 440 CD ARG A 30 19.688 1.051 -1.868 1.00 0.00 C ATOM 441 NE ARG A 30 18.508 0.470 -2.594 1.00 0.00 N ATOM 442 CZ ARG A 30 17.756 -0.435 -2.153 1.00 0.00 C ATOM 443 NH1 ARG A 30 18.212 -1.373 -1.469 1.00 0.00 N ATOM 444 NH2 ARG A 30 16.548 -0.352 -2.418 1.00 0.00 N ATOM 445 OXT ARG A 30 17.004 2.250 -3.755 1.00 0.00 O ATOM 0 H ARG A 30 15.246 2.144 -0.409 1.00 0.00 H new ATOM 0 HA ARG A 30 16.984 4.162 -1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 30 18.180 3.174 0.113 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.740 1.567 -0.430 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.088 2.995 -2.621 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.079 3.070 -1.178 1.00 0.00 H new ATOM 0 HD2 ARG A 30 20.603 0.970 -2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 30 19.870 0.543 -0.921 1.00 0.00 H new ATOM 0 HE ARG A 30 18.300 0.841 -3.521 1.00 0.00 H new ATOM 0 HH11 ARG A 30 19.209 -1.414 -1.260 1.00 0.00 H new ATOM 0 HH12 ARG A 30 17.587 -2.099 -1.119 1.00 0.00 H new ATOM 0 HH21 ARG A 30 16.200 0.429 -2.974 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.902 -1.065 -2.080 1.00 0.00 H new TER 459 ARG A 30