USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 216 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+ -146:sc= 1.19 (180deg=0.499) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -2.29 F(o=-5.4!,f=-2.3) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -7.758 6.772 -4.952 1.00 0.00 N ATOM 2 CA TRP A 1 -6.324 6.831 -5.361 1.00 0.00 C ATOM 3 C TRP A 1 -6.211 6.988 -6.880 1.00 0.00 C ATOM 4 O TRP A 1 -7.081 6.578 -7.622 1.00 0.00 O ATOM 5 CB TRP A 1 -5.719 5.499 -4.911 1.00 0.00 C ATOM 6 CG TRP A 1 -6.657 4.380 -5.233 1.00 0.00 C ATOM 7 CD1 TRP A 1 -7.394 3.698 -4.325 1.00 0.00 C ATOM 8 CD2 TRP A 1 -6.974 3.800 -6.532 1.00 0.00 C ATOM 9 NE1 TRP A 1 -8.140 2.739 -4.983 1.00 0.00 N ATOM 10 CE2 TRP A 1 -7.917 2.763 -6.345 1.00 0.00 C ATOM 11 CE3 TRP A 1 -6.539 4.073 -7.842 1.00 0.00 C ATOM 12 CZ2 TRP A 1 -8.410 2.020 -7.419 1.00 0.00 C ATOM 13 CZ3 TRP A 1 -7.034 3.328 -8.925 1.00 0.00 C ATOM 14 CH2 TRP A 1 -7.968 2.304 -8.714 1.00 0.00 C ATOM 0 H1 TRP A 1 -7.873 7.227 -4.024 1.00 0.00 H new ATOM 0 H2 TRP A 1 -8.340 7.269 -5.656 1.00 0.00 H new ATOM 0 H3 TRP A 1 -8.061 5.779 -4.891 1.00 0.00 H new ATOM 0 HA TRP A 1 -5.807 7.680 -4.915 1.00 0.00 H new ATOM 0 HB2 TRP A 1 -4.762 5.338 -5.408 1.00 0.00 H new ATOM 0 HB3 TRP A 1 -5.522 5.523 -3.839 1.00 0.00 H new ATOM 0 HD1 TRP A 1 -7.398 3.875 -3.260 1.00 0.00 H new ATOM 0 HE1 TRP A 1 -8.778 2.092 -4.519 1.00 0.00 H new ATOM 0 HE3 TRP A 1 -5.820 4.860 -8.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 -9.128 1.231 -7.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 -6.693 3.545 -9.926 1.00 0.00 H new ATOM 0 HH2 TRP A 1 -8.345 1.735 -9.551 1.00 0.00 H new ATOM 27 N LEU A 2 -5.146 7.580 -7.346 1.00 0.00 N ATOM 28 CA LEU A 2 -4.976 7.763 -8.816 1.00 0.00 C ATOM 29 C LEU A 2 -4.504 6.460 -9.461 1.00 0.00 C ATOM 30 O LEU A 2 -4.959 6.077 -10.521 1.00 0.00 O ATOM 31 CB LEU A 2 -3.909 8.850 -8.958 1.00 0.00 C ATOM 32 CG LEU A 2 -3.962 9.438 -10.367 1.00 0.00 C ATOM 33 CD1 LEU A 2 -4.659 10.800 -10.327 1.00 0.00 C ATOM 34 CD2 LEU A 2 -2.538 9.612 -10.901 1.00 0.00 C ATOM 0 H LEU A 2 -4.386 7.945 -6.773 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.908 8.039 -9.308 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.074 9.634 -8.219 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.921 8.432 -8.764 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.517 8.764 -11.020 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.697 11.219 -11.332 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.673 10.679 -9.946 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.104 11.474 -9.674 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.575 10.032 -11.906 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.984 10.285 -10.247 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.040 8.643 -10.930 1.00 0.00 H new ATOM 46 N GLY A 3 -3.591 5.778 -8.830 1.00 0.00 N ATOM 47 CA GLY A 3 -3.084 4.498 -9.402 1.00 0.00 C ATOM 48 C GLY A 3 -2.980 3.448 -8.295 1.00 0.00 C ATOM 49 O GLY A 3 -3.799 2.557 -8.193 1.00 0.00 O ATOM 0 H GLY A 3 -3.172 6.051 -7.941 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -3.754 4.148 -10.187 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.108 4.654 -9.862 1.00 0.00 H new ATOM 53 N CYS A 4 -1.978 3.545 -7.465 1.00 0.00 N ATOM 54 CA CYS A 4 -1.822 2.550 -6.365 1.00 0.00 C ATOM 55 C CYS A 4 -1.057 3.172 -5.195 1.00 0.00 C ATOM 56 O CYS A 4 -0.350 4.149 -5.351 1.00 0.00 O ATOM 57 CB CYS A 4 -1.021 1.402 -6.980 1.00 0.00 C ATOM 58 SG CYS A 4 0.468 2.061 -7.770 1.00 0.00 S ATOM 0 H CYS A 4 -1.261 4.269 -7.500 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.782 2.213 -5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.748 0.681 -6.209 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.629 0.871 -7.712 1.00 0.00 H new ATOM 63 N ALA A 5 -1.190 2.615 -4.023 1.00 0.00 N ATOM 64 CA ALA A 5 -0.466 3.175 -2.846 1.00 0.00 C ATOM 65 C ALA A 5 1.046 3.055 -3.053 1.00 0.00 C ATOM 66 O ALA A 5 1.532 2.078 -3.586 1.00 0.00 O ATOM 67 CB ALA A 5 -0.918 2.320 -1.661 1.00 0.00 C ATOM 0 H ALA A 5 -1.768 1.797 -3.829 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.682 4.232 -2.690 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.428 2.670 -0.752 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.999 2.401 -1.545 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.650 1.279 -1.840 1.00 0.00 H new ATOM 73 N ARG A 6 1.792 4.042 -2.640 1.00 0.00 N ATOM 74 CA ARG A 6 3.272 3.983 -2.816 1.00 0.00 C ATOM 75 C ARG A 6 3.910 3.190 -1.674 1.00 0.00 C ATOM 76 O ARG A 6 3.229 2.620 -0.844 1.00 0.00 O ATOM 77 CB ARG A 6 3.731 5.441 -2.785 1.00 0.00 C ATOM 78 CG ARG A 6 2.966 6.239 -3.843 1.00 0.00 C ATOM 79 CD ARG A 6 2.865 7.701 -3.406 1.00 0.00 C ATOM 80 NE ARG A 6 1.454 8.087 -3.683 1.00 0.00 N ATOM 81 CZ ARG A 6 1.066 9.318 -3.494 1.00 0.00 C ATOM 82 NH1 ARG A 6 1.245 10.209 -4.430 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.501 9.658 -2.368 1.00 0.00 N ATOM 0 H ARG A 6 1.442 4.887 -2.188 1.00 0.00 H new ATOM 0 HA ARG A 6 3.560 3.486 -3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.558 5.867 -1.797 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.803 5.500 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.475 6.170 -4.804 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.969 5.820 -3.980 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.106 7.815 -2.349 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.562 8.328 -3.961 1.00 0.00 H new ATOM 0 HE ARG A 6 0.791 7.389 -4.020 1.00 0.00 H new ATOM 0 HH11 ARG A 6 1.688 9.943 -5.309 1.00 0.00 H new ATOM 0 HH12 ARG A 6 0.942 11.172 -4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.363 8.961 -1.636 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.198 10.620 -2.220 1.00 0.00 H new ATOM 97 N VAL A 7 5.213 3.146 -1.624 1.00 0.00 N ATOM 98 CA VAL A 7 5.891 2.387 -0.535 1.00 0.00 C ATOM 99 C VAL A 7 6.044 3.269 0.708 1.00 0.00 C ATOM 100 O VAL A 7 7.130 3.459 1.216 1.00 0.00 O ATOM 101 CB VAL A 7 7.262 2.018 -1.103 1.00 0.00 C ATOM 102 CG1 VAL A 7 7.974 3.283 -1.583 1.00 0.00 C ATOM 103 CG2 VAL A 7 8.098 1.342 -0.014 1.00 0.00 C ATOM 0 H VAL A 7 5.837 3.602 -2.289 1.00 0.00 H new ATOM 0 HA VAL A 7 5.325 1.506 -0.232 1.00 0.00 H new ATOM 0 HB VAL A 7 7.136 1.334 -1.942 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.951 3.019 -1.988 1.00 0.00 H new ATOM 0 HG12 VAL A 7 7.378 3.764 -2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 7 8.101 3.969 -0.745 1.00 0.00 H new ATOM 0 HG21 VAL A 7 9.076 1.078 -0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.224 2.026 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.590 0.440 0.327 1.00 0.00 H new ATOM 113 N LYS A 8 4.957 3.796 1.205 1.00 0.00 N ATOM 114 CA LYS A 8 5.015 4.651 2.412 1.00 0.00 C ATOM 115 C LYS A 8 3.608 5.127 2.780 1.00 0.00 C ATOM 116 O LYS A 8 3.419 6.218 3.283 1.00 0.00 O ATOM 117 CB LYS A 8 5.910 5.836 2.041 1.00 0.00 C ATOM 118 CG LYS A 8 5.157 6.771 1.095 1.00 0.00 C ATOM 119 CD LYS A 8 6.133 7.349 0.068 1.00 0.00 C ATOM 120 CE LYS A 8 6.581 8.743 0.514 1.00 0.00 C ATOM 121 NZ LYS A 8 7.364 9.279 -0.635 1.00 0.00 N ATOM 0 H LYS A 8 4.023 3.665 0.817 1.00 0.00 H new ATOM 0 HA LYS A 8 5.410 4.115 3.275 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.208 6.375 2.940 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.824 5.480 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.359 6.228 0.589 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.687 7.576 1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.998 6.694 -0.036 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.656 7.405 -0.911 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.726 9.379 0.741 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.189 8.693 1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.706 10.234 -0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.175 8.656 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.757 9.322 -1.479 1.00 0.00 H new ATOM 135 N GLU A 9 2.619 4.313 2.534 1.00 0.00 N ATOM 136 CA GLU A 9 1.220 4.705 2.867 1.00 0.00 C ATOM 137 C GLU A 9 0.510 3.561 3.574 1.00 0.00 C ATOM 138 O GLU A 9 0.690 2.401 3.259 1.00 0.00 O ATOM 139 CB GLU A 9 0.557 5.011 1.524 1.00 0.00 C ATOM 140 CG GLU A 9 0.246 6.506 1.437 1.00 0.00 C ATOM 141 CD GLU A 9 -0.876 6.739 0.423 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.015 5.925 -0.474 1.00 0.00 O ATOM 143 OE2 GLU A 9 -1.577 7.727 0.563 1.00 0.00 O ATOM 0 H GLU A 9 2.720 3.389 2.115 1.00 0.00 H new ATOM 0 HA GLU A 9 1.180 5.563 3.538 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.215 4.718 0.706 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.360 4.431 1.419 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.050 6.884 2.416 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.139 7.057 1.140 1.00 0.00 H new ATOM 150 N ALA A 10 -0.290 3.894 4.535 1.00 0.00 N ATOM 151 CA ALA A 10 -1.027 2.862 5.300 1.00 0.00 C ATOM 152 C ALA A 10 -2.068 2.173 4.412 1.00 0.00 C ATOM 153 O ALA A 10 -3.010 2.788 3.952 1.00 0.00 O ATOM 154 CB ALA A 10 -1.700 3.660 6.407 1.00 0.00 C ATOM 0 H ALA A 10 -0.469 4.854 4.829 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.384 2.068 5.680 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.279 2.987 7.040 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.941 4.160 7.008 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.363 4.405 5.967 1.00 0.00 H new ATOM 160 N CYS A 11 -1.908 0.901 4.167 1.00 0.00 N ATOM 161 CA CYS A 11 -2.892 0.178 3.311 1.00 0.00 C ATOM 162 C CYS A 11 -3.387 -1.085 4.029 1.00 0.00 C ATOM 163 O CYS A 11 -2.734 -1.602 4.915 1.00 0.00 O ATOM 164 CB CYS A 11 -2.122 -0.140 2.010 1.00 0.00 C ATOM 165 SG CYS A 11 -1.548 -1.865 1.969 1.00 0.00 S ATOM 0 H CYS A 11 -1.140 0.332 4.522 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.788 0.761 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.766 0.049 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.267 0.530 1.921 1.00 0.00 H new ATOM 170 N GLY A 12 -4.533 -1.583 3.656 1.00 0.00 N ATOM 171 CA GLY A 12 -5.062 -2.809 4.319 1.00 0.00 C ATOM 172 C GLY A 12 -5.093 -3.962 3.314 1.00 0.00 C ATOM 173 O GLY A 12 -4.283 -4.021 2.410 1.00 0.00 O ATOM 0 H GLY A 12 -5.126 -1.195 2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.436 -3.073 5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.064 -2.622 4.705 1.00 0.00 H new ATOM 177 N PRO A 13 -6.033 -4.845 3.508 1.00 0.00 N ATOM 178 CA PRO A 13 -6.177 -6.015 2.608 1.00 0.00 C ATOM 179 C PRO A 13 -6.725 -5.576 1.247 1.00 0.00 C ATOM 180 O PRO A 13 -5.980 -5.248 0.345 1.00 0.00 O ATOM 181 CB PRO A 13 -7.176 -6.907 3.340 1.00 0.00 C ATOM 182 CG PRO A 13 -7.958 -5.979 4.214 1.00 0.00 C ATOM 183 CD PRO A 13 -7.042 -4.836 4.573 1.00 0.00 C ATOM 0 HA PRO A 13 -5.233 -6.521 2.404 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.826 -7.430 2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.666 -7.669 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.844 -5.615 3.694 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.303 -6.493 5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.580 -3.888 4.606 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.589 -4.980 5.554 1.00 0.00 H new ATOM 191 N TRP A 14 -8.020 -5.565 1.091 1.00 0.00 N ATOM 192 CA TRP A 14 -8.611 -5.142 -0.213 1.00 0.00 C ATOM 193 C TRP A 14 -8.738 -3.617 -0.262 1.00 0.00 C ATOM 194 O TRP A 14 -9.126 -3.048 -1.262 1.00 0.00 O ATOM 195 CB TRP A 14 -9.990 -5.798 -0.255 1.00 0.00 C ATOM 196 CG TRP A 14 -9.901 -7.096 -0.990 1.00 0.00 C ATOM 197 CD1 TRP A 14 -8.958 -8.044 -0.781 1.00 0.00 C ATOM 198 CD2 TRP A 14 -10.764 -7.605 -2.048 1.00 0.00 C ATOM 199 NE1 TRP A 14 -9.189 -9.102 -1.641 1.00 0.00 N ATOM 200 CE2 TRP A 14 -10.291 -8.879 -2.442 1.00 0.00 C ATOM 201 CE3 TRP A 14 -11.901 -7.090 -2.696 1.00 0.00 C ATOM 202 CZ2 TRP A 14 -10.923 -9.617 -3.443 1.00 0.00 C ATOM 203 CZ3 TRP A 14 -12.540 -7.830 -3.705 1.00 0.00 C ATOM 204 CH2 TRP A 14 -12.052 -9.091 -4.076 1.00 0.00 C ATOM 0 H TRP A 14 -8.695 -5.830 1.808 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.995 -5.438 -1.063 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -10.356 -5.966 0.758 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -10.704 -5.137 -0.747 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.156 -7.984 -0.060 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.615 -9.944 -1.679 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -12.285 -6.120 -2.416 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.543 -10.587 -3.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -13.412 -7.425 -4.198 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -12.549 -9.656 -4.851 1.00 0.00 H new ATOM 215 N GLU A 15 -8.413 -2.952 0.814 1.00 0.00 N ATOM 216 CA GLU A 15 -8.513 -1.466 0.831 1.00 0.00 C ATOM 217 C GLU A 15 -7.218 -0.845 0.301 1.00 0.00 C ATOM 218 O GLU A 15 -6.130 -1.270 0.639 1.00 0.00 O ATOM 219 CB GLU A 15 -8.722 -1.102 2.301 1.00 0.00 C ATOM 220 CG GLU A 15 -9.664 0.100 2.402 1.00 0.00 C ATOM 221 CD GLU A 15 -10.941 -0.313 3.136 1.00 0.00 C ATOM 222 OE1 GLU A 15 -11.730 -1.035 2.551 1.00 0.00 O ATOM 223 OE2 GLU A 15 -11.107 0.102 4.271 1.00 0.00 O ATOM 0 H GLU A 15 -8.083 -3.375 1.682 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.323 -1.097 0.201 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.141 -1.951 2.841 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.765 -0.868 2.768 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.174 0.916 2.933 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.908 0.469 1.406 1.00 0.00 H new ATOM 230 N TRP A 16 -7.324 0.157 -0.528 1.00 0.00 N ATOM 231 CA TRP A 16 -6.098 0.802 -1.080 1.00 0.00 C ATOM 232 C TRP A 16 -5.141 -0.261 -1.625 1.00 0.00 C ATOM 233 O TRP A 16 -4.288 -0.753 -0.913 1.00 0.00 O ATOM 234 CB TRP A 16 -5.466 1.530 0.107 1.00 0.00 C ATOM 235 CG TRP A 16 -6.374 2.625 0.564 1.00 0.00 C ATOM 236 CD1 TRP A 16 -6.779 3.667 -0.195 1.00 0.00 C ATOM 237 CD2 TRP A 16 -6.995 2.805 1.870 1.00 0.00 C ATOM 238 NE1 TRP A 16 -7.609 4.477 0.560 1.00 0.00 N ATOM 239 CE2 TRP A 16 -7.772 3.987 1.841 1.00 0.00 C ATOM 240 CE3 TRP A 16 -6.958 2.065 3.067 1.00 0.00 C ATOM 241 CZ2 TRP A 16 -8.488 4.420 2.957 1.00 0.00 C ATOM 242 CZ3 TRP A 16 -7.679 2.498 4.192 1.00 0.00 C ATOM 243 CH2 TRP A 16 -8.442 3.673 4.137 1.00 0.00 C ATOM 0 H TRP A 16 -8.206 0.557 -0.847 1.00 0.00 H new ATOM 0 HA TRP A 16 -6.323 1.480 -1.903 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -5.286 0.829 0.922 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -4.498 1.942 -0.179 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -6.500 3.840 -1.224 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.046 5.331 0.213 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.372 1.159 3.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -9.074 5.326 2.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -7.645 1.922 5.105 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -8.994 4.000 5.006 1.00 0.00 H new ATOM 254 N PRO A 17 -5.314 -0.578 -2.879 1.00 0.00 N ATOM 255 CA PRO A 17 -4.453 -1.593 -3.535 1.00 0.00 C ATOM 256 C PRO A 17 -3.044 -1.037 -3.757 1.00 0.00 C ATOM 257 O PRO A 17 -2.816 -0.227 -4.635 1.00 0.00 O ATOM 258 CB PRO A 17 -5.154 -1.850 -4.866 1.00 0.00 C ATOM 259 CG PRO A 17 -5.938 -0.605 -5.136 1.00 0.00 C ATOM 260 CD PRO A 17 -6.318 -0.027 -3.797 1.00 0.00 C ATOM 0 HA PRO A 17 -4.330 -2.499 -2.942 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.434 -2.043 -5.661 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.805 -2.722 -4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.345 0.107 -5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.827 -0.829 -5.726 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.293 1.063 -3.810 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.327 -0.319 -3.507 1.00 0.00 H new ATOM 268 N CYS A 18 -2.094 -1.464 -2.968 1.00 0.00 N ATOM 269 CA CYS A 18 -0.701 -0.958 -3.135 1.00 0.00 C ATOM 270 C CYS A 18 -0.184 -1.286 -4.540 1.00 0.00 C ATOM 271 O CYS A 18 -0.635 -2.218 -5.176 1.00 0.00 O ATOM 272 CB CYS A 18 0.119 -1.692 -2.073 1.00 0.00 C ATOM 273 SG CYS A 18 1.456 -0.618 -1.492 1.00 0.00 S ATOM 0 H CYS A 18 -2.223 -2.141 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.638 0.124 -3.019 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.521 -1.978 -1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.531 -2.612 -2.488 1.00 0.00 H new ATOM 278 N CYS A 19 0.759 -0.525 -5.027 1.00 0.00 N ATOM 279 CA CYS A 19 1.304 -0.790 -6.391 1.00 0.00 C ATOM 280 C CYS A 19 1.781 -2.242 -6.502 1.00 0.00 C ATOM 281 O CYS A 19 1.635 -3.026 -5.586 1.00 0.00 O ATOM 282 CB CYS A 19 2.483 0.172 -6.539 1.00 0.00 C ATOM 283 SG CYS A 19 1.900 1.875 -6.358 1.00 0.00 S ATOM 0 H CYS A 19 1.176 0.268 -4.540 1.00 0.00 H new ATOM 0 HA CYS A 19 0.555 -0.643 -7.169 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.241 -0.046 -5.786 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.954 0.039 -7.513 1.00 0.00 H new ATOM 288 N SER A 20 2.350 -2.604 -7.620 1.00 0.00 N ATOM 289 CA SER A 20 2.836 -4.003 -7.791 1.00 0.00 C ATOM 290 C SER A 20 4.243 -4.144 -7.203 1.00 0.00 C ATOM 291 O SER A 20 5.074 -3.267 -7.337 1.00 0.00 O ATOM 292 CB SER A 20 2.858 -4.233 -9.301 1.00 0.00 C ATOM 293 OG SER A 20 1.599 -3.864 -9.850 1.00 0.00 O ATOM 0 H SER A 20 2.499 -1.992 -8.422 1.00 0.00 H new ATOM 0 HA SER A 20 2.203 -4.729 -7.280 1.00 0.00 H new ATOM 0 HB2 SER A 20 3.654 -3.645 -9.759 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.070 -5.280 -9.518 1.00 0.00 H new ATOM 0 HG SER A 20 1.610 -4.009 -10.819 1.00 0.00 H new ATOM 299 N GLY A 21 4.517 -5.240 -6.549 1.00 0.00 N ATOM 300 CA GLY A 21 5.867 -5.433 -5.949 1.00 0.00 C ATOM 301 C GLY A 21 5.877 -4.858 -4.532 1.00 0.00 C ATOM 302 O GLY A 21 6.916 -4.696 -3.923 1.00 0.00 O ATOM 0 H GLY A 21 3.864 -6.010 -6.404 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.119 -6.493 -5.925 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.623 -4.939 -6.560 1.00 0.00 H new ATOM 306 N LEU A 22 4.724 -4.546 -4.003 1.00 0.00 N ATOM 307 CA LEU A 22 4.661 -3.980 -2.625 1.00 0.00 C ATOM 308 C LEU A 22 3.650 -4.760 -1.780 1.00 0.00 C ATOM 309 O LEU A 22 2.601 -5.149 -2.253 1.00 0.00 O ATOM 310 CB LEU A 22 4.201 -2.533 -2.816 1.00 0.00 C ATOM 311 CG LEU A 22 5.421 -1.628 -3.000 1.00 0.00 C ATOM 312 CD1 LEU A 22 4.971 -0.261 -3.514 1.00 0.00 C ATOM 313 CD2 LEU A 22 6.134 -1.458 -1.657 1.00 0.00 C ATOM 0 H LEU A 22 3.822 -4.659 -4.466 1.00 0.00 H new ATOM 0 HA LEU A 22 5.618 -4.039 -2.107 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.547 -2.460 -3.685 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.621 -2.208 -1.952 1.00 0.00 H new ATOM 0 HG LEU A 22 6.103 -2.079 -3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.841 0.383 -3.645 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.462 -0.381 -4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.289 0.192 -2.794 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.004 -0.814 -1.786 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.451 -1.007 -0.937 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.456 -2.433 -1.290 1.00 0.00 H new ATOM 325 N LYS A 23 3.956 -4.992 -0.532 1.00 0.00 N ATOM 326 CA LYS A 23 3.011 -5.746 0.340 1.00 0.00 C ATOM 327 C LYS A 23 2.969 -5.125 1.740 1.00 0.00 C ATOM 328 O LYS A 23 3.964 -5.065 2.434 1.00 0.00 O ATOM 329 CB LYS A 23 3.569 -7.169 0.397 1.00 0.00 C ATOM 330 CG LYS A 23 4.914 -7.166 1.128 1.00 0.00 C ATOM 331 CD LYS A 23 4.744 -7.781 2.519 1.00 0.00 C ATOM 332 CE LYS A 23 6.000 -8.578 2.884 1.00 0.00 C ATOM 333 NZ LYS A 23 5.520 -9.972 3.105 1.00 0.00 N ATOM 0 H LYS A 23 4.819 -4.692 -0.079 1.00 0.00 H new ATOM 0 HA LYS A 23 1.991 -5.726 -0.044 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.866 -7.825 0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.693 -7.562 -0.612 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.651 -7.731 0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.291 -6.147 1.214 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.571 -6.997 3.256 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.870 -8.432 2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.740 -8.537 2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.476 -8.177 3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.325 -10.580 3.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.822 -9.981 3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.078 -10.329 2.234 1.00 0.00 H new ATOM 347 N CYS A 24 1.823 -4.666 2.159 1.00 0.00 N ATOM 348 CA CYS A 24 1.715 -4.051 3.512 1.00 0.00 C ATOM 349 C CYS A 24 2.067 -5.082 4.587 1.00 0.00 C ATOM 350 O CYS A 24 1.447 -6.122 4.690 1.00 0.00 O ATOM 351 CB CYS A 24 0.252 -3.629 3.633 1.00 0.00 C ATOM 352 SG CYS A 24 0.079 -1.888 3.167 1.00 0.00 S ATOM 0 H CYS A 24 0.956 -4.690 1.623 1.00 0.00 H new ATOM 0 HA CYS A 24 2.396 -3.210 3.643 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.370 -4.251 2.990 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.096 -3.778 4.655 1.00 0.00 H new ATOM 357 N ASP A 25 3.056 -4.801 5.391 1.00 0.00 N ATOM 358 CA ASP A 25 3.443 -5.766 6.459 1.00 0.00 C ATOM 359 C ASP A 25 2.496 -5.642 7.651 1.00 0.00 C ATOM 360 O ASP A 25 1.665 -6.495 7.891 1.00 0.00 O ATOM 361 CB ASP A 25 4.865 -5.369 6.859 1.00 0.00 C ATOM 362 CG ASP A 25 5.394 -6.354 7.903 1.00 0.00 C ATOM 363 OD1 ASP A 25 4.692 -7.305 8.201 1.00 0.00 O ATOM 364 OD2 ASP A 25 6.492 -6.138 8.389 1.00 0.00 O ATOM 0 H ASP A 25 3.612 -3.947 5.355 1.00 0.00 H new ATOM 0 HA ASP A 25 3.391 -6.800 6.118 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.514 -5.367 5.983 1.00 0.00 H new ATOM 0 HB3 ASP A 25 4.872 -4.356 7.262 1.00 0.00 H new ATOM 369 N GLY A 26 2.614 -4.583 8.398 1.00 0.00 N ATOM 370 CA GLY A 26 1.722 -4.398 9.576 1.00 0.00 C ATOM 371 C GLY A 26 0.839 -3.169 9.354 1.00 0.00 C ATOM 372 O GLY A 26 -0.238 -3.059 9.905 1.00 0.00 O ATOM 0 H GLY A 26 3.291 -3.835 8.244 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.103 -5.283 9.720 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.317 -4.274 10.481 1.00 0.00 H new ATOM 376 N SER A 27 1.287 -2.243 8.551 1.00 0.00 N ATOM 377 CA SER A 27 0.471 -1.021 8.296 1.00 0.00 C ATOM 378 C SER A 27 0.932 -0.329 7.012 1.00 0.00 C ATOM 379 O SER A 27 0.197 -0.224 6.050 1.00 0.00 O ATOM 380 CB SER A 27 0.714 -0.121 9.506 1.00 0.00 C ATOM 381 OG SER A 27 0.255 1.193 9.213 1.00 0.00 O ATOM 0 H SER A 27 2.181 -2.279 8.061 1.00 0.00 H new ATOM 0 HA SER A 27 -0.586 -1.254 8.166 1.00 0.00 H new ATOM 0 HB2 SER A 27 0.192 -0.515 10.378 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.776 -0.102 9.752 1.00 0.00 H new ATOM 0 HG SER A 27 0.408 1.773 9.988 1.00 0.00 H new ATOM 387 N GLU A 28 2.143 0.149 6.996 1.00 0.00 N ATOM 388 CA GLU A 28 2.658 0.843 5.780 1.00 0.00 C ATOM 389 C GLU A 28 3.103 -0.179 4.729 1.00 0.00 C ATOM 390 O GLU A 28 3.607 -1.236 5.050 1.00 0.00 O ATOM 391 CB GLU A 28 3.851 1.661 6.272 1.00 0.00 C ATOM 392 CG GLU A 28 3.403 2.580 7.411 1.00 0.00 C ATOM 393 CD GLU A 28 4.580 2.844 8.353 1.00 0.00 C ATOM 394 OE1 GLU A 28 5.227 1.885 8.743 1.00 0.00 O ATOM 395 OE2 GLU A 28 4.813 3.998 8.667 1.00 0.00 O ATOM 0 H GLU A 28 2.801 0.090 7.773 1.00 0.00 H new ATOM 0 HA GLU A 28 1.899 1.467 5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.644 0.997 6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.263 2.252 5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 28 3.030 3.521 7.007 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.581 2.121 7.960 1.00 0.00 H new ATOM 402 N CYS A 29 2.920 0.130 3.473 1.00 0.00 N ATOM 403 CA CYS A 29 3.333 -0.822 2.402 1.00 0.00 C ATOM 404 C CYS A 29 4.844 -1.068 2.469 1.00 0.00 C ATOM 405 O CYS A 29 5.623 -0.153 2.646 1.00 0.00 O ATOM 406 CB CYS A 29 2.959 -0.130 1.090 1.00 0.00 C ATOM 407 SG CYS A 29 1.351 -0.735 0.523 1.00 0.00 S ATOM 0 H CYS A 29 2.503 1.000 3.143 1.00 0.00 H new ATOM 0 HA CYS A 29 2.848 -1.793 2.502 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.923 0.950 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.720 -0.325 0.334 1.00 0.00 H new ATOM 412 N HIS A 30 5.265 -2.296 2.330 1.00 0.00 N ATOM 413 CA HIS A 30 6.725 -2.595 2.388 1.00 0.00 C ATOM 414 C HIS A 30 7.241 -2.995 1.002 1.00 0.00 C ATOM 415 O HIS A 30 6.653 -3.824 0.337 1.00 0.00 O ATOM 416 CB HIS A 30 6.854 -3.766 3.362 1.00 0.00 C ATOM 417 CG HIS A 30 7.094 -3.238 4.751 1.00 0.00 C ATOM 418 ND1 HIS A 30 6.250 -3.042 5.815 1.00 0.00 N flip ATOM 419 CD2 HIS A 30 8.347 -2.832 5.181 1.00 0.00 C flip ATOM 420 CE1 HIS A 30 6.964 -2.523 6.890 1.00 0.00 C flip ATOM 421 NE2 HIS A 30 8.222 -2.415 6.455 1.00 0.00 N flip ATOM 0 H HIS A 30 4.662 -3.105 2.179 1.00 0.00 H new ATOM 0 HA HIS A 30 7.308 -1.731 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.947 -4.371 3.343 1.00 0.00 H new ATOM 0 HB3 HIS A 30 7.676 -4.415 3.061 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.257 -2.847 4.600 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.583 -2.263 7.867 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.994 -2.060 7.019 1.00 0.00 H new ATOM 429 N PRO A 31 8.332 -2.392 0.616 1.00 0.00 N ATOM 430 CA PRO A 31 8.938 -2.692 -0.703 1.00 0.00 C ATOM 431 C PRO A 31 9.652 -4.047 -0.665 1.00 0.00 C ATOM 432 O PRO A 31 10.858 -4.120 -0.540 1.00 0.00 O ATOM 433 CB PRO A 31 9.938 -1.559 -0.904 1.00 0.00 C ATOM 434 CG PRO A 31 10.280 -1.090 0.476 1.00 0.00 C ATOM 435 CD PRO A 31 9.094 -1.384 1.359 1.00 0.00 C ATOM 0 HA PRO A 31 8.205 -2.755 -1.507 1.00 0.00 H new ATOM 0 HB2 PRO A 31 10.825 -1.906 -1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.507 -0.754 -1.498 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.169 -1.600 0.845 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.502 -0.023 0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.407 -1.760 2.333 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.500 -0.488 1.539 1.00 0.00 H new ATOM 443 N GLN A 32 8.916 -5.120 -0.769 1.00 0.00 N ATOM 444 CA GLN A 32 9.554 -6.468 -0.736 1.00 0.00 C ATOM 445 C GLN A 32 10.574 -6.543 0.404 1.00 0.00 C ATOM 446 O GLN A 32 10.156 -6.525 1.549 1.00 0.00 O ATOM 447 CB GLN A 32 10.252 -6.614 -2.088 1.00 0.00 C ATOM 448 CG GLN A 32 9.206 -6.845 -3.181 1.00 0.00 C ATOM 449 CD GLN A 32 9.907 -7.012 -4.530 1.00 0.00 C ATOM 450 OE1 GLN A 32 10.207 -6.041 -5.197 1.00 0.00 O ATOM 451 NE2 GLN A 32 10.180 -8.212 -4.966 1.00 0.00 N ATOM 452 OXT GLN A 32 11.755 -6.618 0.110 1.00 0.00 O ATOM 0 H GLN A 32 7.902 -5.122 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 32 8.827 -7.262 -0.566 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.832 -5.718 -2.308 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.953 -7.448 -2.059 1.00 0.00 H new ATOM 0 HG2 GLN A 32 8.616 -7.733 -2.953 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.514 -6.004 -3.220 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.929 -9.027 -4.407 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.645 -8.334 -5.866 1.00 0.00 H new TER 461 GLN A 32