USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 ALA N :NH3+ -126:sc= -0.65 (180deg=-2.66!) USER MOD Single : A 7 THR OG1 : rot -47:sc= 0.225! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00376 X(o=-0.0038,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.483 F(o=-5!,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 28.964 -3.258 -8.509 1.00 0.00 N ATOM 2 CA ALA A 1 28.943 -3.754 -7.104 1.00 0.00 C ATOM 3 C ALA A 1 27.738 -3.147 -6.360 1.00 0.00 C ATOM 4 O ALA A 1 27.922 -2.306 -5.503 1.00 0.00 O ATOM 5 CB ALA A 1 30.236 -3.332 -6.401 1.00 0.00 C ATOM 0 H1 ALA A 1 28.996 -4.067 -9.162 1.00 0.00 H new ATOM 0 H2 ALA A 1 28.107 -2.699 -8.693 1.00 0.00 H new ATOM 0 H3 ALA A 1 29.804 -2.662 -8.654 1.00 0.00 H new ATOM 0 HA ALA A 1 28.860 -4.841 -7.103 1.00 0.00 H new ATOM 0 HB1 ALA A 1 30.225 -3.693 -5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 1 31.091 -3.758 -6.926 1.00 0.00 H new ATOM 0 HB3 ALA A 1 30.313 -2.245 -6.403 1.00 0.00 H new ATOM 13 N PRO A 2 26.534 -3.579 -6.700 1.00 0.00 N ATOM 14 CA PRO A 2 25.323 -3.050 -6.043 1.00 0.00 C ATOM 15 C PRO A 2 25.361 -3.388 -4.543 1.00 0.00 C ATOM 16 O PRO A 2 26.411 -3.617 -3.975 1.00 0.00 O ATOM 17 CB PRO A 2 24.132 -3.743 -6.773 1.00 0.00 C ATOM 18 CG PRO A 2 24.738 -4.643 -7.899 1.00 0.00 C ATOM 19 CD PRO A 2 26.282 -4.602 -7.743 1.00 0.00 C ATOM 0 HA PRO A 2 25.237 -1.965 -6.109 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.549 -4.342 -6.074 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.456 -3.000 -7.197 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.370 -5.665 -7.813 1.00 0.00 H new ATOM 0 HG3 PRO A 2 24.442 -4.279 -8.883 1.00 0.00 H new ATOM 0 HD2 PRO A 2 26.675 -5.574 -7.446 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.767 -4.336 -8.682 1.00 0.00 H new ATOM 27 N GLY A 3 24.225 -3.420 -3.902 1.00 0.00 N ATOM 28 CA GLY A 3 24.197 -3.741 -2.447 1.00 0.00 C ATOM 29 C GLY A 3 22.746 -3.820 -1.967 1.00 0.00 C ATOM 30 O GLY A 3 22.362 -4.738 -1.271 1.00 0.00 O ATOM 0 H GLY A 3 23.314 -3.238 -4.323 1.00 0.00 H new ATOM 0 HA2 GLY A 3 24.704 -4.689 -2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 3 24.735 -2.978 -1.885 1.00 0.00 H new ATOM 34 N ALA A 4 21.937 -2.859 -2.334 1.00 0.00 N ATOM 35 CA ALA A 4 20.506 -2.870 -1.904 1.00 0.00 C ATOM 36 C ALA A 4 20.420 -3.016 -0.380 1.00 0.00 C ATOM 37 O ALA A 4 20.065 -4.058 0.133 1.00 0.00 O ATOM 38 CB ALA A 4 19.777 -4.039 -2.574 1.00 0.00 C ATOM 0 H ALA A 4 22.207 -2.065 -2.915 1.00 0.00 H new ATOM 0 HA ALA A 4 20.037 -1.932 -2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.733 -4.045 -2.259 1.00 0.00 H new ATOM 0 HB2 ALA A 4 19.829 -3.927 -3.657 1.00 0.00 H new ATOM 0 HB3 ALA A 4 20.250 -4.977 -2.283 1.00 0.00 H new ATOM 44 N LEU A 5 20.745 -1.978 0.345 1.00 0.00 N ATOM 45 CA LEU A 5 20.684 -2.053 1.834 1.00 0.00 C ATOM 46 C LEU A 5 19.216 -2.210 2.314 1.00 0.00 C ATOM 47 O LEU A 5 18.966 -2.996 3.206 1.00 0.00 O ATOM 48 CB LEU A 5 21.342 -0.774 2.449 1.00 0.00 C ATOM 49 CG LEU A 5 22.345 -1.133 3.567 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.097 0.130 4.004 1.00 0.00 C ATOM 51 CD2 LEU A 5 21.591 -1.709 4.774 1.00 0.00 C ATOM 0 H LEU A 5 21.050 -1.080 -0.031 1.00 0.00 H new ATOM 0 HA LEU A 5 21.237 -2.929 2.172 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.854 -0.215 1.666 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.566 -0.122 2.851 1.00 0.00 H new ATOM 0 HG LEU A 5 23.051 -1.873 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.805 -0.123 4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.636 0.546 3.152 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.385 0.866 4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.302 -1.961 5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.883 -0.969 5.148 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.051 -2.606 4.471 1.00 0.00 H new ATOM 63 N PRO A 6 18.278 -1.464 1.742 1.00 0.00 N ATOM 64 CA PRO A 6 16.869 -1.562 2.175 1.00 0.00 C ATOM 65 C PRO A 6 16.305 -2.942 1.794 1.00 0.00 C ATOM 66 O PRO A 6 16.859 -3.642 0.969 1.00 0.00 O ATOM 67 CB PRO A 6 16.139 -0.404 1.431 1.00 0.00 C ATOM 68 CG PRO A 6 17.218 0.355 0.591 1.00 0.00 C ATOM 69 CD PRO A 6 18.517 -0.487 0.650 1.00 0.00 C ATOM 0 HA PRO A 6 16.743 -1.470 3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.353 -0.796 0.785 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.660 0.269 2.142 1.00 0.00 H new ATOM 0 HG2 PRO A 6 16.886 0.479 -0.440 1.00 0.00 H new ATOM 0 HG3 PRO A 6 17.388 1.353 0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.707 -0.990 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.386 0.137 0.859 1.00 0.00 H new ATOM 77 N THR A 7 15.209 -3.334 2.390 1.00 0.00 N ATOM 78 CA THR A 7 14.610 -4.666 2.064 1.00 0.00 C ATOM 79 C THR A 7 13.164 -4.713 2.584 1.00 0.00 C ATOM 80 O THR A 7 12.666 -5.749 2.973 1.00 0.00 O ATOM 81 CB THR A 7 15.459 -5.777 2.725 1.00 0.00 C ATOM 82 OG1 THR A 7 16.835 -5.447 2.596 1.00 0.00 O ATOM 83 CG2 THR A 7 15.202 -7.131 2.047 1.00 0.00 C ATOM 0 H THR A 7 14.702 -2.791 3.088 1.00 0.00 H new ATOM 0 HA THR A 7 14.600 -4.821 0.985 1.00 0.00 H new ATOM 0 HB THR A 7 15.183 -5.853 3.777 1.00 0.00 H new ATOM 0 HG1 THR A 7 17.021 -5.175 1.673 1.00 0.00 H new ATOM 0 HG21 THR A 7 15.809 -7.899 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 7 14.147 -7.390 2.141 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.467 -7.066 0.992 1.00 0.00 H new ATOM 91 N TYR A 8 12.488 -3.591 2.599 1.00 0.00 N ATOM 92 CA TYR A 8 11.073 -3.559 3.098 1.00 0.00 C ATOM 93 C TYR A 8 10.297 -2.452 2.376 1.00 0.00 C ATOM 94 O TYR A 8 9.256 -2.014 2.821 1.00 0.00 O ATOM 95 CB TYR A 8 11.087 -3.267 4.596 1.00 0.00 C ATOM 96 CG TYR A 8 11.952 -2.051 4.844 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.403 -0.768 4.728 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.303 -2.202 5.184 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.201 0.361 4.953 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.101 -1.074 5.409 1.00 0.00 C ATOM 101 CZ TYR A 8 13.550 0.207 5.294 1.00 0.00 C ATOM 102 OH TYR A 8 14.336 1.319 5.515 1.00 0.00 O ATOM 0 H TYR A 8 12.854 -2.692 2.287 1.00 0.00 H new ATOM 0 HA TYR A 8 10.593 -4.519 2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.074 -3.090 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.475 -4.125 5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.362 -0.649 4.465 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.729 -3.190 5.273 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.776 1.350 4.863 1.00 0.00 H new ATOM 0 HE2 TYR A 8 15.142 -1.193 5.671 1.00 0.00 H new ATOM 0 HH TYR A 8 15.246 1.036 5.743 1.00 0.00 H new ATOM 112 N TRP A 9 10.794 -1.997 1.263 1.00 0.00 N ATOM 113 CA TRP A 9 10.100 -0.921 0.497 1.00 0.00 C ATOM 114 C TRP A 9 8.885 -1.490 -0.288 1.00 0.00 C ATOM 115 O TRP A 9 7.853 -0.853 -0.318 1.00 0.00 O ATOM 116 CB TRP A 9 11.126 -0.262 -0.479 1.00 0.00 C ATOM 117 CG TRP A 9 11.305 1.192 -0.159 1.00 0.00 C ATOM 118 CD1 TRP A 9 12.054 1.677 0.854 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.726 2.343 -0.828 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.980 3.060 0.837 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.175 3.515 -0.179 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.869 2.482 -1.928 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.788 4.780 -0.604 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.473 3.758 -2.361 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.935 4.905 -1.696 1.00 0.00 C ATOM 0 H TRP A 9 11.663 -2.327 0.844 1.00 0.00 H new ATOM 0 HA TRP A 9 9.717 -0.172 1.191 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.085 -0.776 -0.408 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.781 -0.373 -1.507 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.617 1.085 1.560 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.464 3.667 1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.511 1.604 -2.445 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.147 5.660 -0.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.811 3.857 -3.208 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.628 5.884 -2.032 1.00 0.00 H new ATOM 136 N PRO A 10 9.027 -2.638 -0.930 1.00 0.00 N ATOM 137 CA PRO A 10 7.920 -3.206 -1.727 1.00 0.00 C ATOM 138 C PRO A 10 6.620 -3.300 -0.909 1.00 0.00 C ATOM 139 O PRO A 10 5.561 -2.963 -1.403 1.00 0.00 O ATOM 140 CB PRO A 10 8.442 -4.594 -2.189 1.00 0.00 C ATOM 141 CG PRO A 10 9.984 -4.573 -1.969 1.00 0.00 C ATOM 142 CD PRO A 10 10.263 -3.460 -0.929 1.00 0.00 C ATOM 0 HA PRO A 10 7.655 -2.579 -2.578 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.978 -5.396 -1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.201 -4.772 -3.237 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.338 -5.539 -1.608 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.507 -4.371 -2.904 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.461 -3.878 0.058 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.135 -2.867 -1.205 1.00 0.00 H new ATOM 150 N TRP A 11 6.669 -3.742 0.327 1.00 0.00 N ATOM 151 CA TRP A 11 5.403 -3.822 1.117 1.00 0.00 C ATOM 152 C TRP A 11 4.945 -2.390 1.444 1.00 0.00 C ATOM 153 O TRP A 11 3.771 -2.106 1.531 1.00 0.00 O ATOM 154 CB TRP A 11 5.632 -4.648 2.411 1.00 0.00 C ATOM 155 CG TRP A 11 6.166 -3.773 3.494 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.457 -3.672 3.862 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.423 -2.855 4.331 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.556 -2.732 4.871 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.321 -2.205 5.200 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.062 -2.528 4.416 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.878 -1.256 6.122 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.618 -1.579 5.343 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.525 -0.944 6.193 1.00 0.00 C ATOM 0 H TRP A 11 7.513 -4.044 0.813 1.00 0.00 H new ATOM 0 HA TRP A 11 4.627 -4.325 0.541 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.695 -5.104 2.731 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.330 -5.461 2.213 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.278 -4.232 3.440 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.432 -2.461 5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.352 -3.012 3.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.583 -0.766 6.777 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.567 -1.336 5.401 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.176 -0.211 6.905 1.00 0.00 H new ATOM 174 N LEU A 12 5.885 -1.495 1.636 1.00 0.00 N ATOM 175 CA LEU A 12 5.532 -0.082 1.969 1.00 0.00 C ATOM 176 C LEU A 12 4.921 0.587 0.736 1.00 0.00 C ATOM 177 O LEU A 12 3.860 1.175 0.803 1.00 0.00 O ATOM 178 CB LEU A 12 6.801 0.670 2.405 1.00 0.00 C ATOM 179 CG LEU A 12 6.469 2.113 2.853 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.595 2.115 4.130 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.786 2.859 3.124 1.00 0.00 C ATOM 0 H LEU A 12 6.885 -1.685 1.576 1.00 0.00 H new ATOM 0 HA LEU A 12 4.808 -0.061 2.784 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.282 0.134 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.513 0.697 1.580 1.00 0.00 H new ATOM 0 HG LEU A 12 5.906 2.609 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.378 3.143 4.421 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.661 1.589 3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.130 1.615 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.568 3.879 3.441 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.340 2.345 3.910 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.385 2.882 2.214 1.00 0.00 H new ATOM 193 N CYS A 13 5.569 0.491 -0.396 1.00 0.00 N ATOM 194 CA CYS A 13 5.004 1.111 -1.631 1.00 0.00 C ATOM 195 C CYS A 13 3.595 0.561 -1.843 1.00 0.00 C ATOM 196 O CYS A 13 2.673 1.282 -2.173 1.00 0.00 O ATOM 197 CB CYS A 13 5.882 0.758 -2.834 1.00 0.00 C ATOM 198 SG CYS A 13 5.234 1.575 -4.314 1.00 0.00 S ATOM 0 H CYS A 13 6.461 0.012 -0.518 1.00 0.00 H new ATOM 0 HA CYS A 13 4.972 2.195 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.910 1.072 -2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.900 -0.322 -2.980 1.00 0.00 H new ATOM 0 HG CYS A 13 5.980 1.277 -5.336 1.00 0.00 H new ATOM 204 N ALA A 14 3.422 -0.713 -1.625 1.00 0.00 N ATOM 205 CA ALA A 14 2.075 -1.318 -1.778 1.00 0.00 C ATOM 206 C ALA A 14 1.179 -0.785 -0.658 1.00 0.00 C ATOM 207 O ALA A 14 0.018 -0.523 -0.853 1.00 0.00 O ATOM 208 CB ALA A 14 2.180 -2.841 -1.666 1.00 0.00 C ATOM 0 H ALA A 14 4.159 -1.361 -1.347 1.00 0.00 H new ATOM 0 HA ALA A 14 1.657 -1.062 -2.751 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.190 -3.283 -1.779 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.837 -3.219 -2.449 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.587 -3.107 -0.691 1.00 0.00 H new ATOM 214 N ALA A 15 1.721 -0.622 0.516 1.00 0.00 N ATOM 215 CA ALA A 15 0.909 -0.105 1.651 1.00 0.00 C ATOM 216 C ALA A 15 0.346 1.272 1.288 1.00 0.00 C ATOM 217 O ALA A 15 -0.701 1.671 1.758 1.00 0.00 O ATOM 218 CB ALA A 15 1.793 0.005 2.901 1.00 0.00 C ATOM 0 H ALA A 15 2.695 -0.826 0.739 1.00 0.00 H new ATOM 0 HA ALA A 15 0.084 -0.788 1.854 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.200 0.384 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.188 -0.979 3.155 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.619 0.688 2.704 1.00 0.00 H new ATOM 224 N ALA A 16 1.042 2.005 0.462 1.00 0.00 N ATOM 225 CA ALA A 16 0.566 3.365 0.070 1.00 0.00 C ATOM 226 C ALA A 16 -0.635 3.252 -0.876 1.00 0.00 C ATOM 227 O ALA A 16 -1.681 3.819 -0.630 1.00 0.00 O ATOM 228 CB ALA A 16 1.701 4.110 -0.636 1.00 0.00 C ATOM 0 H ALA A 16 1.925 1.720 0.039 1.00 0.00 H new ATOM 0 HA ALA A 16 0.263 3.910 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.359 5.104 -0.925 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.552 4.201 0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.001 3.557 -1.526 1.00 0.00 H new ATOM 234 N GLN A 17 -0.497 2.532 -1.957 1.00 0.00 N ATOM 235 CA GLN A 17 -1.638 2.399 -2.911 1.00 0.00 C ATOM 236 C GLN A 17 -2.756 1.598 -2.249 1.00 0.00 C ATOM 237 O GLN A 17 -3.914 1.957 -2.315 1.00 0.00 O ATOM 238 CB GLN A 17 -1.170 1.676 -4.176 1.00 0.00 C ATOM 239 CG GLN A 17 -0.047 2.477 -4.835 1.00 0.00 C ATOM 240 CD GLN A 17 0.498 1.702 -6.036 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.420 2.163 -7.157 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.051 0.536 -5.846 1.00 0.00 N ATOM 0 H GLN A 17 0.352 2.032 -2.221 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.006 3.389 -3.179 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.819 0.675 -3.927 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.003 1.558 -4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.420 3.450 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.751 2.663 -4.116 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.116 0.150 -4.904 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.418 0.010 -6.639 1.00 0.00 H new ATOM 251 N VAL A 18 -2.416 0.523 -1.595 1.00 0.00 N ATOM 252 CA VAL A 18 -3.449 -0.304 -0.907 1.00 0.00 C ATOM 253 C VAL A 18 -4.251 0.602 0.037 1.00 0.00 C ATOM 254 O VAL A 18 -5.422 0.386 0.277 1.00 0.00 O ATOM 255 CB VAL A 18 -2.744 -1.436 -0.125 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.737 -2.142 0.820 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.171 -2.462 -1.121 1.00 0.00 C ATOM 0 H VAL A 18 -1.460 0.178 -1.506 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.132 -0.754 -1.627 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.940 -1.004 0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.222 -2.936 1.362 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.139 -1.420 1.530 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.552 -2.570 0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.673 -3.262 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.981 -2.881 -1.718 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.453 -1.970 -1.777 1.00 0.00 H new ATOM 267 N ALA A 19 -3.629 1.627 0.560 1.00 0.00 N ATOM 268 CA ALA A 19 -4.355 2.557 1.468 1.00 0.00 C ATOM 269 C ALA A 19 -5.327 3.404 0.642 1.00 0.00 C ATOM 270 O ALA A 19 -6.410 3.731 1.084 1.00 0.00 O ATOM 271 CB ALA A 19 -3.350 3.472 2.172 1.00 0.00 C ATOM 0 H ALA A 19 -2.649 1.858 0.396 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.907 1.987 2.215 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.881 4.153 2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.653 2.868 2.753 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.799 4.048 1.428 1.00 0.00 H new ATOM 277 N ALA A 20 -4.947 3.761 -0.559 1.00 0.00 N ATOM 278 CA ALA A 20 -5.847 4.589 -1.417 1.00 0.00 C ATOM 279 C ALA A 20 -6.984 3.718 -1.962 1.00 0.00 C ATOM 280 O ALA A 20 -8.145 4.059 -1.853 1.00 0.00 O ATOM 281 CB ALA A 20 -5.045 5.163 -2.587 1.00 0.00 C ATOM 0 H ALA A 20 -4.052 3.515 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.265 5.402 -0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.699 5.768 -3.215 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.235 5.784 -2.203 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.628 4.347 -3.177 1.00 0.00 H new ATOM 287 N LEU A 21 -6.659 2.598 -2.547 1.00 0.00 N ATOM 288 CA LEU A 21 -7.721 1.711 -3.100 1.00 0.00 C ATOM 289 C LEU A 21 -8.639 1.262 -1.959 1.00 0.00 C ATOM 290 O LEU A 21 -9.843 1.376 -2.041 1.00 0.00 O ATOM 291 CB LEU A 21 -7.058 0.492 -3.768 1.00 0.00 C ATOM 292 CG LEU A 21 -8.104 -0.564 -4.190 1.00 0.00 C ATOM 293 CD1 LEU A 21 -9.214 0.079 -5.045 1.00 0.00 C ATOM 294 CD2 LEU A 21 -7.400 -1.663 -5.000 1.00 0.00 C ATOM 0 H LEU A 21 -5.704 2.259 -2.666 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.314 2.244 -3.843 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.495 0.817 -4.643 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.344 0.042 -3.078 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.562 -0.989 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.940 -0.682 -5.331 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.713 0.857 -4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.775 0.517 -5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.129 -2.415 -5.304 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.941 -1.224 -5.886 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.630 -2.131 -4.386 1.00 0.00 H new ATOM 306 N ALA A 22 -8.081 0.753 -0.895 1.00 0.00 N ATOM 307 CA ALA A 22 -8.918 0.296 0.251 1.00 0.00 C ATOM 308 C ALA A 22 -9.871 1.418 0.687 1.00 0.00 C ATOM 309 O ALA A 22 -10.969 1.168 1.137 1.00 0.00 O ATOM 310 CB ALA A 22 -8.008 -0.082 1.421 1.00 0.00 C ATOM 0 H ALA A 22 -7.076 0.633 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.505 -0.570 -0.056 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.616 -0.417 2.261 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.337 -0.885 1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.421 0.786 1.721 1.00 0.00 H new ATOM 316 N ALA A 23 -9.457 2.651 0.556 1.00 0.00 N ATOM 317 CA ALA A 23 -10.342 3.782 0.965 1.00 0.00 C ATOM 318 C ALA A 23 -11.543 3.862 0.020 1.00 0.00 C ATOM 319 O ALA A 23 -12.677 3.950 0.443 1.00 0.00 O ATOM 320 CB ALA A 23 -9.556 5.094 0.902 1.00 0.00 C ATOM 0 H ALA A 23 -8.547 2.924 0.185 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.693 3.616 1.984 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.202 5.920 1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.702 5.039 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.204 5.259 -0.116 1.00 0.00 H new ATOM 326 N TRP A 24 -11.302 3.828 -1.260 1.00 0.00 N ATOM 327 CA TRP A 24 -12.419 3.895 -2.238 1.00 0.00 C ATOM 328 C TRP A 24 -13.262 2.626 -2.117 1.00 0.00 C ATOM 329 O TRP A 24 -14.466 2.667 -1.955 1.00 0.00 O ATOM 330 CB TRP A 24 -11.821 3.980 -3.642 1.00 0.00 C ATOM 331 CG TRP A 24 -12.917 4.059 -4.644 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.479 5.196 -5.056 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.586 2.986 -5.350 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.455 4.906 -5.994 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.558 3.547 -6.208 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.438 1.598 -5.329 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.360 2.748 -7.023 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.241 0.784 -6.145 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.200 1.360 -6.993 1.00 0.00 C ATOM 0 H TRP A 24 -10.372 3.756 -1.672 1.00 0.00 H new ATOM 0 HA TRP A 24 -13.047 4.765 -2.046 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.177 4.856 -3.722 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.198 3.107 -3.837 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.215 6.185 -4.713 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.025 5.607 -6.467 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.701 1.147 -4.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.098 3.198 -7.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.120 -0.289 -6.120 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.813 0.731 -7.621 1.00 0.00 H new ATOM 350 N LEU A 25 -12.619 1.503 -2.199 1.00 0.00 N ATOM 351 CA LEU A 25 -13.323 0.195 -2.099 1.00 0.00 C ATOM 352 C LEU A 25 -14.168 0.153 -0.823 1.00 0.00 C ATOM 353 O LEU A 25 -15.191 -0.501 -0.768 1.00 0.00 O ATOM 354 CB LEU A 25 -12.261 -0.918 -2.075 1.00 0.00 C ATOM 355 CG LEU A 25 -12.906 -2.321 -1.803 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.252 -3.389 -2.692 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.709 -2.736 -0.332 1.00 0.00 C ATOM 0 H LEU A 25 -11.611 1.431 -2.334 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.989 0.056 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.732 -0.938 -3.028 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.522 -0.701 -1.304 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.970 -2.244 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.709 -4.358 -2.493 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.397 -3.128 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.185 -3.440 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.164 -3.712 -0.165 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.643 -2.789 -0.109 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.180 -2.000 0.320 1.00 0.00 H new ATOM 369 N LEU A 26 -13.758 0.851 0.202 1.00 0.00 N ATOM 370 CA LEU A 26 -14.551 0.851 1.463 1.00 0.00 C ATOM 371 C LEU A 26 -15.947 1.404 1.164 1.00 0.00 C ATOM 372 O LEU A 26 -16.901 1.125 1.864 1.00 0.00 O ATOM 373 CB LEU A 26 -13.852 1.735 2.507 1.00 0.00 C ATOM 374 CG LEU A 26 -14.581 1.674 3.869 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.514 0.252 4.476 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.916 2.680 4.822 1.00 0.00 C ATOM 0 H LEU A 26 -12.911 1.419 0.220 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.633 -0.163 1.855 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.819 1.410 2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.822 2.766 2.153 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.632 1.923 3.723 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.035 0.240 5.433 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.988 -0.456 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.472 -0.031 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.418 2.651 5.789 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.865 2.420 4.950 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.993 3.683 4.403 1.00 0.00 H new ATOM 388 N GLY A 27 -16.073 2.185 0.124 1.00 0.00 N ATOM 389 CA GLY A 27 -17.405 2.755 -0.222 1.00 0.00 C ATOM 390 C GLY A 27 -18.343 1.629 -0.657 1.00 0.00 C ATOM 391 O GLY A 27 -19.487 1.569 -0.255 1.00 0.00 O ATOM 0 H GLY A 27 -15.311 2.452 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.823 3.279 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.302 3.487 -1.023 1.00 0.00 H new ATOM 395 N ARG A 28 -17.866 0.733 -1.476 1.00 0.00 N ATOM 396 CA ARG A 28 -18.727 -0.393 -1.936 1.00 0.00 C ATOM 397 C ARG A 28 -19.162 -1.232 -0.734 1.00 0.00 C ATOM 398 O ARG A 28 -19.922 -0.792 0.106 1.00 0.00 O ATOM 399 CB ARG A 28 -17.940 -1.275 -2.910 1.00 0.00 C ATOM 400 CG ARG A 28 -17.551 -0.476 -4.161 1.00 0.00 C ATOM 401 CD ARG A 28 -17.023 -1.437 -5.243 1.00 0.00 C ATOM 402 NE ARG A 28 -16.169 -2.485 -4.603 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.515 -3.361 -5.334 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.612 -3.353 -6.639 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.762 -4.260 -4.754 1.00 0.00 N ATOM 0 H ARG A 28 -16.916 0.732 -1.847 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.608 0.010 -2.437 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.044 -1.657 -2.421 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.541 -2.139 -3.195 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.414 0.073 -4.537 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.788 0.262 -3.911 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.856 -1.903 -5.769 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.446 -0.885 -5.985 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.093 -2.521 -3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.201 -2.661 -7.102 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.099 -4.039 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.683 -4.280 -3.737 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.254 -4.941 -5.319 1.00 0.00 H new ATOM 419 N ARG A 29 -18.684 -2.441 -0.660 1.00 0.00 N ATOM 420 CA ARG A 29 -19.050 -3.342 0.465 1.00 0.00 C ATOM 421 C ARG A 29 -20.569 -3.506 0.499 1.00 0.00 C ATOM 422 O ARG A 29 -21.181 -3.535 1.548 1.00 0.00 O ATOM 423 CB ARG A 29 -18.545 -2.753 1.790 1.00 0.00 C ATOM 424 CG ARG A 29 -17.091 -2.283 1.628 1.00 0.00 C ATOM 425 CD ARG A 29 -16.188 -3.443 1.155 1.00 0.00 C ATOM 426 NE ARG A 29 -16.323 -3.620 -0.324 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.700 -4.593 -0.946 1.00 0.00 C ATOM 428 NH1 ARG A 29 -14.932 -5.428 -0.293 1.00 0.00 N ATOM 429 NH2 ARG A 29 -15.844 -4.727 -2.236 1.00 0.00 N ATOM 0 H ARG A 29 -18.045 -2.849 -1.343 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.586 -4.318 0.323 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.176 -1.917 2.091 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.609 -3.502 2.580 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.047 -1.465 0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.722 -1.893 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.149 -3.236 1.412 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.465 -4.364 1.667 1.00 0.00 H new ATOM 0 HE ARG A 29 -16.907 -2.975 -0.856 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.811 -5.328 0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.455 -6.179 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.437 -4.078 -2.753 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.363 -5.481 -2.727 1.00 0.00 H new ATOM 443 N ASN A 30 -21.179 -3.615 -0.656 1.00 0.00 N ATOM 444 CA ASN A 30 -22.667 -3.782 -0.730 1.00 0.00 C ATOM 445 C ASN A 30 -23.009 -4.700 -1.907 1.00 0.00 C ATOM 446 O ASN A 30 -24.161 -4.900 -2.238 1.00 0.00 O ATOM 447 CB ASN A 30 -23.327 -2.411 -0.931 1.00 0.00 C ATOM 448 CG ASN A 30 -22.892 -1.806 -2.271 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.644 -1.894 -2.642 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -23.698 -1.249 -2.988 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.706 -3.595 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.036 -4.223 0.196 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.412 -2.514 -0.905 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -23.051 -1.743 -0.115 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -24.674 -1.179 -2.700 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -23.399 -0.851 -3.878 1.00 0.00 H new ATOM 457 N LEU A 31 -22.013 -5.260 -2.536 1.00 0.00 N ATOM 458 CA LEU A 31 -22.270 -6.170 -3.690 1.00 0.00 C ATOM 459 C LEU A 31 -22.875 -7.481 -3.175 1.00 0.00 C ATOM 460 O LEU A 31 -22.267 -8.183 -2.392 1.00 0.00 O ATOM 461 CB LEU A 31 -20.948 -6.462 -4.415 1.00 0.00 C ATOM 462 CG LEU A 31 -20.198 -5.153 -4.712 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.894 -5.483 -5.448 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.065 -4.220 -5.585 1.00 0.00 C ATOM 0 H LEU A 31 -21.029 -5.127 -2.301 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.965 -5.696 -4.384 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.326 -7.114 -3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.146 -6.994 -5.345 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.979 -4.644 -3.773 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.354 -4.561 -5.663 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.276 -6.127 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.123 -5.996 -6.382 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.519 -3.298 -5.786 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.298 -4.716 -6.527 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -21.991 -3.986 -5.059 1.00 0.00 H new HETATM 476 N NH2 A 32 -24.060 -7.841 -3.589 1.00 0.00 N TER 479 NH2 A 32