USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.452 X(o=0.45,f=0) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.488 2.437 5.070 1.00 0.00 N ATOM 42 CA PRO A 3 27.916 1.194 4.531 1.00 0.00 C ATOM 43 C PRO A 3 26.453 1.357 4.118 1.00 0.00 C ATOM 44 O PRO A 3 25.582 1.573 4.964 1.00 0.00 O ATOM 45 CB PRO A 3 28.029 0.197 5.693 1.00 0.00 C ATOM 46 CG PRO A 3 28.356 1.011 6.900 1.00 0.00 C ATOM 47 CD PRO A 3 29.073 2.232 6.403 1.00 0.00 C ATOM 0 HA PRO A 3 28.438 0.874 3.629 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.096 -0.349 5.831 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.806 -0.543 5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 3 27.450 1.285 7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 3 28.982 0.447 7.591 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.907 3.091 7.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.150 2.075 6.351 1.00 0.00 H new ATOM 55 N PRO A 4 26.163 1.260 2.806 1.00 0.00 N ATOM 56 CA PRO A 4 24.804 1.398 2.284 1.00 0.00 C ATOM 57 C PRO A 4 24.000 0.103 2.388 1.00 0.00 C ATOM 58 O PRO A 4 24.511 -0.984 2.107 1.00 0.00 O ATOM 59 CB PRO A 4 25.038 1.770 0.824 1.00 0.00 C ATOM 60 CG PRO A 4 26.326 1.107 0.466 1.00 0.00 C ATOM 61 CD PRO A 4 27.154 1.063 1.729 1.00 0.00 C ATOM 0 HA PRO A 4 24.220 2.130 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.223 1.420 0.191 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.100 2.851 0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.151 0.102 0.082 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.843 1.662 -0.317 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.674 0.111 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.914 1.844 1.737 1.00 0.00 H new ATOM 69 N SER A 5 22.736 0.230 2.795 1.00 0.00 N ATOM 70 CA SER A 5 21.839 -0.919 2.934 1.00 0.00 C ATOM 71 C SER A 5 21.762 -1.736 1.639 1.00 0.00 C ATOM 72 O SER A 5 21.977 -2.949 1.653 1.00 0.00 O ATOM 73 CB SER A 5 20.435 -0.455 3.337 1.00 0.00 C ATOM 74 OG SER A 5 20.433 0.101 4.642 1.00 0.00 O ATOM 0 H SER A 5 22.308 1.124 3.036 1.00 0.00 H new ATOM 0 HA SER A 5 22.248 -1.560 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.075 0.286 2.623 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.745 -1.298 3.297 1.00 0.00 H new ATOM 0 HG SER A 5 19.526 0.390 4.873 1.00 0.00 H new ATOM 80 N ASP A 6 21.455 -1.064 0.527 1.00 0.00 N ATOM 81 CA ASP A 6 21.374 -1.722 -0.779 1.00 0.00 C ATOM 82 C ASP A 6 22.581 -2.630 -1.015 1.00 0.00 C ATOM 83 O ASP A 6 23.734 -2.262 -0.782 1.00 0.00 O ATOM 84 CB ASP A 6 21.270 -0.682 -1.898 1.00 0.00 C ATOM 85 CG ASP A 6 21.012 -1.313 -3.253 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.962 -2.559 -3.329 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.862 -0.560 -4.238 1.00 0.00 O1- ATOM 0 H ASP A 6 21.258 -0.063 0.505 1.00 0.00 H new ATOM 0 HA ASP A 6 20.476 -2.340 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.466 0.017 -1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.193 -0.104 -1.940 1.00 0.00 H new ATOM 105 N ALA A 8 23.860 -3.739 -3.838 1.00 0.00 N ATOM 106 CA ALA A 8 24.709 -3.288 -4.942 1.00 0.00 C ATOM 107 C ALA A 8 25.840 -2.390 -4.444 1.00 0.00 C ATOM 108 O ALA A 8 27.019 -2.675 -4.677 1.00 0.00 O ATOM 109 CB ALA A 8 23.877 -2.565 -5.992 1.00 0.00 C ATOM 0 HA ALA A 8 25.160 -4.169 -5.398 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.524 -2.236 -6.806 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.117 -3.241 -6.383 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.394 -1.699 -5.540 1.00 0.00 H new ATOM 115 N ALA A 9 25.477 -1.310 -3.751 1.00 0.00 N ATOM 116 CA ALA A 9 26.459 -0.339 -3.275 1.00 0.00 C ATOM 117 C ALA A 9 27.300 -0.913 -2.133 1.00 0.00 C ATOM 118 O ALA A 9 28.454 -0.509 -1.989 1.00 0.00 O ATOM 119 CB ALA A 9 25.772 0.946 -2.834 1.00 0.00 C ATOM 0 H ALA A 9 24.512 -1.087 -3.508 1.00 0.00 H new ATOM 0 HA ALA A 9 27.129 -0.110 -4.104 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.520 1.657 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.230 1.376 -3.676 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.073 0.726 -2.027 1.00 0.00 H new ATOM 125 N TYR A 10 26.747 -1.837 -1.337 1.00 0.00 N ATOM 126 CA TYR A 10 27.509 -2.414 -0.230 1.00 0.00 C ATOM 127 C TYR A 10 28.711 -3.212 -0.748 1.00 0.00 C ATOM 128 O TYR A 10 29.772 -3.235 -0.122 1.00 0.00 O ATOM 129 CB TYR A 10 26.615 -3.311 0.637 1.00 0.00 C ATOM 130 CG TYR A 10 27.211 -3.624 1.993 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.240 -2.668 3.000 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.748 -4.877 2.262 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.788 -2.951 4.237 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.298 -5.166 3.497 1.00 0.00 C ATOM 135 CZ TYR A 10 28.314 -4.201 4.480 1.00 0.00 C ATOM 136 OH TYR A 10 28.861 -4.487 5.710 1.00 0.00 O ATOM 0 H TYR A 10 25.796 -2.193 -1.437 1.00 0.00 H new ATOM 0 HA TYR A 10 27.879 -1.592 0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.650 -2.823 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.427 -4.245 0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.828 -1.687 2.814 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.736 -5.637 1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.804 -2.196 5.009 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.713 -6.144 3.690 1.00 0.00 H new ATOM 0 HH TYR A 10 29.186 -5.412 5.717 1.00 0.00 H new ATOM 146 N ALA A 11 28.533 -3.857 -1.903 1.00 0.00 N ATOM 147 CA ALA A 11 29.625 -4.643 -2.474 1.00 0.00 C ATOM 148 C ALA A 11 30.774 -3.736 -2.907 1.00 0.00 C ATOM 149 O ALA A 11 31.918 -3.936 -2.496 1.00 0.00 O ATOM 150 CB ALA A 11 29.129 -5.472 -3.649 1.00 0.00 C ATOM 0 H ALA A 11 27.670 -3.852 -2.447 1.00 0.00 H new ATOM 0 HA ALA A 11 29.995 -5.321 -1.705 1.00 0.00 H new ATOM 0 HB1 ALA A 11 29.956 -6.050 -4.061 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.345 -6.150 -3.311 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.730 -4.811 -4.418 1.00 0.00 H new ATOM 156 N GLN A 12 30.455 -2.726 -3.724 1.00 0.00 N ATOM 157 CA GLN A 12 31.460 -1.773 -4.195 1.00 0.00 C ATOM 158 C GLN A 12 32.090 -1.042 -3.009 1.00 0.00 C ATOM 159 O GLN A 12 33.283 -0.735 -3.021 1.00 0.00 O ATOM 160 CB GLN A 12 30.835 -0.770 -5.170 1.00 0.00 C ATOM 161 CG GLN A 12 31.809 -0.222 -6.205 1.00 0.00 C ATOM 162 CD GLN A 12 32.322 1.162 -5.854 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.701 2.170 -6.190 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.462 1.217 -5.173 1.00 0.00 N ATOM 0 H GLN A 12 29.512 -2.550 -4.070 1.00 0.00 H new ATOM 0 HA GLN A 12 32.240 -2.323 -4.722 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.004 -1.251 -5.687 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.419 0.062 -4.602 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.654 -0.904 -6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.317 -0.187 -7.177 1.00 0.00 H new ATOM 0 HE21 GLN A 12 33.944 0.356 -4.915 1.00 0.00 H new ATOM 0 HE22 GLN A 12 33.855 2.120 -4.908 1.00 0.00 H new ATOM 173 N TRP A 13 31.278 -0.788 -1.977 1.00 0.00 N ATOM 174 CA TRP A 13 31.742 -0.118 -0.764 1.00 0.00 C ATOM 175 C TRP A 13 32.914 -0.891 -0.155 1.00 0.00 C ATOM 176 O TRP A 13 33.948 -0.306 0.169 1.00 0.00 O ATOM 177 CB TRP A 13 30.592 -0.015 0.242 1.00 0.00 C ATOM 178 CG TRP A 13 30.956 0.670 1.524 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.101 2.011 1.729 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.211 0.040 2.781 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.436 2.251 3.043 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.508 1.055 3.707 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.215 -1.289 3.211 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.808 0.782 5.039 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.512 -1.560 4.533 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.805 -0.528 5.436 1.00 0.00 C ATOM 0 H TRP A 13 30.290 -1.040 -1.961 1.00 0.00 H new ATOM 0 HA TRP A 13 32.081 0.887 -1.016 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.765 0.523 -0.222 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.232 -1.018 0.469 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.972 2.771 0.973 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.603 3.169 3.455 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.990 -2.090 2.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 32.035 1.576 5.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.519 -2.584 4.877 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.032 -0.771 6.463 1.00 0.00 H new ATOM 197 N LEU A 14 32.745 -2.211 -0.029 1.00 0.00 N ATOM 198 CA LEU A 14 33.789 -3.078 0.516 1.00 0.00 C ATOM 199 C LEU A 14 35.037 -3.032 -0.366 1.00 0.00 C ATOM 200 O LEU A 14 36.161 -2.960 0.134 1.00 0.00 O ATOM 201 CB LEU A 14 33.294 -4.526 0.609 1.00 0.00 C ATOM 202 CG LEU A 14 32.175 -4.792 1.618 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.600 -6.183 1.407 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.687 -4.640 3.044 1.00 0.00 C ATOM 0 H LEU A 14 31.892 -2.701 -0.298 1.00 0.00 H new ATOM 0 HA LEU A 14 34.037 -2.717 1.514 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.947 -4.834 -0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.142 -5.163 0.861 1.00 0.00 H new ATOM 0 HG LEU A 14 31.386 -4.057 1.460 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.805 -6.361 2.131 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.196 -6.261 0.397 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.386 -6.926 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.875 -4.834 3.745 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.494 -5.351 3.219 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.059 -3.626 3.191 1.00 0.00 H new ATOM 216 N ALA A 15 34.820 -3.076 -1.683 1.00 0.00 N ATOM 217 CA ALA A 15 35.911 -3.043 -2.659 1.00 0.00 C ATOM 218 C ALA A 15 36.717 -1.745 -2.570 1.00 0.00 C ATOM 219 O ALA A 15 37.925 -1.743 -2.808 1.00 0.00 O ATOM 220 CB ALA A 15 35.357 -3.225 -4.067 1.00 0.00 C ATOM 0 H ALA A 15 33.891 -3.135 -2.100 1.00 0.00 H new ATOM 0 HA ALA A 15 36.588 -3.865 -2.427 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.176 -3.199 -4.786 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.844 -4.185 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.654 -2.422 -4.288 1.00 0.00 H new ATOM 226 N ASP A 16 36.043 -0.644 -2.230 1.00 0.00 N ATOM 227 CA ASP A 16 36.701 0.659 -2.115 1.00 0.00 C ATOM 228 C ASP A 16 37.450 0.809 -0.781 1.00 0.00 C ATOM 229 O ASP A 16 38.151 1.802 -0.574 1.00 0.00 O ATOM 230 CB ASP A 16 35.677 1.792 -2.265 1.00 0.00 C ATOM 231 CG ASP A 16 36.147 2.883 -3.211 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.277 3.387 -3.026 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.386 3.236 -4.134 1.00 0.00 O1- ATOM 0 H ASP A 16 35.043 -0.629 -2.030 1.00 0.00 H new ATOM 0 HA ASP A 16 37.434 0.722 -2.920 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.736 1.380 -2.630 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.476 2.227 -1.286 1.00 0.00 H new