USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 LYS NZ :NH3+ 176:sc= -0.491 (180deg=-0.51) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 SER OG : rot -21:sc= 0.526 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.172 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot -34:sc= 1.22 USER MOD Single : A 27 GLN : amide:sc= -0.41 K(o=-0.41,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.849 -10.690 -1.500 1.00 3.12 N ATOM 2 CA SER A 1 0.866 -9.807 -2.660 1.00 42.02 C ATOM 3 C SER A 1 2.204 -9.893 -3.388 1.00 41.54 C ATOM 4 O SER A 1 2.858 -8.878 -3.630 1.00 14.42 O ATOM 5 CB SER A 1 0.597 -8.363 -2.233 1.00 14.02 C ATOM 6 OG SER A 1 -0.747 -8.198 -1.813 1.00 42.43 O ATOM 0 H1 SER A 1 -0.071 -10.615 -1.020 1.00 3.12 H new ATOM 0 H2 SER A 1 1.000 -11.672 -1.809 1.00 3.12 H new ATOM 0 H3 SER A 1 1.606 -10.414 -0.842 1.00 3.12 H new ATOM 0 HA SER A 1 0.079 -10.129 -3.342 1.00 42.02 H new ATOM 0 HB2 SER A 1 1.271 -8.089 -1.422 1.00 14.02 H new ATOM 0 HB3 SER A 1 0.807 -7.689 -3.064 1.00 14.02 H new ATOM 0 HG SER A 1 -0.894 -7.267 -1.543 1.00 42.43 H new ATOM 12 N TRP A 2 2.605 -11.110 -3.735 1.00 74.32 N ATOM 13 CA TRP A 2 3.865 -11.330 -4.436 1.00 12.40 C ATOM 14 C TRP A 2 3.649 -11.367 -5.945 1.00 22.21 C ATOM 15 O TRP A 2 4.439 -10.810 -6.709 1.00 33.41 O ATOM 16 CB TRP A 2 4.512 -12.634 -3.968 1.00 71.11 C ATOM 17 CG TRP A 2 4.957 -12.597 -2.537 1.00 53.33 C ATOM 18 CD1 TRP A 2 4.520 -13.399 -1.522 1.00 62.21 C ATOM 19 CD2 TRP A 2 5.923 -11.710 -1.963 1.00 63.13 C ATOM 20 NE1 TRP A 2 5.157 -13.065 -0.351 1.00 42.34 N ATOM 21 CE2 TRP A 2 6.024 -12.032 -0.596 1.00 35.24 C ATOM 22 CE3 TRP A 2 6.715 -10.677 -2.472 1.00 23.23 C ATOM 23 CZ2 TRP A 2 6.883 -11.357 0.267 1.00 52.42 C ATOM 24 CZ3 TRP A 2 7.567 -10.007 -1.614 1.00 64.44 C ATOM 25 CH2 TRP A 2 7.646 -10.350 -0.258 1.00 4.52 C ATOM 0 H TRP A 2 2.076 -11.960 -3.542 1.00 74.32 H new ATOM 0 HA TRP A 2 4.531 -10.499 -4.204 1.00 12.40 H new ATOM 0 HB2 TRP A 2 3.802 -13.451 -4.099 1.00 71.11 H new ATOM 0 HB3 TRP A 2 5.371 -12.853 -4.602 1.00 71.11 H new ATOM 0 HD1 TRP A 2 3.782 -14.181 -1.624 1.00 62.21 H new ATOM 0 HE1 TRP A 2 5.009 -13.513 0.553 1.00 42.34 H new ATOM 0 HE3 TRP A 2 6.662 -10.407 -3.516 1.00 23.23 H new ATOM 0 HZ2 TRP A 2 6.945 -11.619 1.313 1.00 52.42 H new ATOM 0 HZ3 TRP A 2 8.182 -9.206 -1.996 1.00 64.44 H new ATOM 0 HH2 TRP A 2 8.323 -9.808 0.386 1.00 4.52 H new ATOM 36 N LEU A 3 2.576 -12.026 -6.369 1.00 24.25 N ATOM 37 CA LEU A 3 2.257 -12.136 -7.788 1.00 31.03 C ATOM 38 C LEU A 3 1.627 -10.847 -8.305 1.00 53.02 C ATOM 39 O LEU A 3 0.811 -10.226 -7.624 1.00 11.00 O ATOM 40 CB LEU A 3 1.309 -13.313 -8.028 1.00 3.42 C ATOM 41 CG LEU A 3 1.911 -14.707 -7.845 1.00 55.44 C ATOM 42 CD1 LEU A 3 0.923 -15.626 -7.145 1.00 32.54 C ATOM 43 CD2 LEU A 3 2.324 -15.289 -9.189 1.00 73.21 C ATOM 0 H LEU A 3 1.912 -12.492 -5.750 1.00 24.25 H new ATOM 0 HA LEU A 3 3.185 -12.309 -8.332 1.00 31.03 H new ATOM 0 HB2 LEU A 3 0.460 -13.214 -7.351 1.00 3.42 H new ATOM 0 HB3 LEU A 3 0.918 -13.238 -9.043 1.00 3.42 H new ATOM 0 HG LEU A 3 2.800 -14.620 -7.220 1.00 55.44 H new ATOM 0 HD11 LEU A 3 1.368 -16.614 -7.023 1.00 32.54 H new ATOM 0 HD12 LEU A 3 0.676 -15.216 -6.166 1.00 32.54 H new ATOM 0 HD13 LEU A 3 0.016 -15.708 -7.743 1.00 32.54 H new ATOM 0 HD21 LEU A 3 2.750 -16.281 -9.040 1.00 73.21 H new ATOM 0 HD22 LEU A 3 1.451 -15.363 -9.837 1.00 73.21 H new ATOM 0 HD23 LEU A 3 3.067 -14.641 -9.653 1.00 73.21 H new ATOM 55 N SER A 4 2.009 -10.452 -9.515 1.00 42.42 N ATOM 56 CA SER A 4 1.483 -9.236 -10.124 1.00 12.40 C ATOM 57 C SER A 4 1.675 -9.259 -11.637 1.00 52.44 C ATOM 58 O SER A 4 2.731 -8.884 -12.147 1.00 51.42 O ATOM 59 CB SER A 4 2.169 -8.004 -9.530 1.00 65.21 C ATOM 60 OG SER A 4 2.052 -7.986 -8.118 1.00 52.00 O ATOM 0 H SER A 4 2.681 -10.956 -10.093 1.00 42.42 H new ATOM 0 HA SER A 4 0.415 -9.186 -9.911 1.00 12.40 H new ATOM 0 HB2 SER A 4 3.222 -8.000 -9.811 1.00 65.21 H new ATOM 0 HB3 SER A 4 1.724 -7.100 -9.946 1.00 65.21 H new ATOM 0 HG SER A 4 1.298 -8.549 -7.845 1.00 52.00 H new ATOM 66 N LYS A 5 0.646 -9.702 -12.351 1.00 55.12 N ATOM 67 CA LYS A 5 0.698 -9.774 -13.807 1.00 14.15 C ATOM 68 C LYS A 5 0.969 -8.400 -14.410 1.00 2.41 C ATOM 69 O LYS A 5 1.613 -8.284 -15.454 1.00 15.13 O ATOM 70 CB LYS A 5 -0.616 -10.334 -14.357 1.00 41.13 C ATOM 71 CG LYS A 5 -1.814 -9.437 -14.102 1.00 14.43 C ATOM 72 CD LYS A 5 -3.021 -10.236 -13.639 1.00 2.13 C ATOM 73 CE LYS A 5 -3.655 -11.004 -14.788 1.00 63.31 C ATOM 74 NZ LYS A 5 -3.355 -12.461 -14.714 1.00 25.01 N ATOM 0 H LYS A 5 -0.235 -10.017 -11.945 1.00 55.12 H new ATOM 0 HA LYS A 5 1.515 -10.440 -14.084 1.00 14.15 H new ATOM 0 HB2 LYS A 5 -0.513 -10.491 -15.431 1.00 41.13 H new ATOM 0 HB3 LYS A 5 -0.801 -11.310 -13.908 1.00 41.13 H new ATOM 0 HG2 LYS A 5 -1.558 -8.693 -13.348 1.00 14.43 H new ATOM 0 HG3 LYS A 5 -2.064 -8.894 -15.014 1.00 14.43 H new ATOM 0 HD2 LYS A 5 -2.719 -10.933 -12.857 1.00 2.13 H new ATOM 0 HD3 LYS A 5 -3.757 -9.563 -13.200 1.00 2.13 H new ATOM 0 HE2 LYS A 5 -4.735 -10.854 -14.773 1.00 63.31 H new ATOM 0 HE3 LYS A 5 -3.291 -10.606 -15.735 1.00 63.31 H new ATOM 0 HZ1 LYS A 5 -3.805 -12.949 -15.515 1.00 25.01 H new ATOM 0 HZ2 LYS A 5 -2.326 -12.606 -14.754 1.00 25.01 H new ATOM 0 HZ3 LYS A 5 -3.724 -12.847 -13.822 1.00 25.01 H new ATOM 88 N THR A 6 0.476 -7.359 -13.746 1.00 1.30 N ATOM 89 CA THR A 6 0.666 -5.992 -14.217 1.00 31.45 C ATOM 90 C THR A 6 1.013 -5.057 -13.064 1.00 22.21 C ATOM 91 O THR A 6 0.973 -5.451 -11.899 1.00 34.12 O ATOM 92 CB THR A 6 -0.593 -5.464 -14.930 1.00 21.00 C ATOM 93 OG1 THR A 6 -0.312 -4.205 -15.551 1.00 1.54 O ATOM 94 CG2 THR A 6 -1.745 -5.306 -13.949 1.00 3.10 C ATOM 0 H THR A 6 -0.058 -7.436 -12.880 1.00 1.30 H new ATOM 0 HA THR A 6 1.494 -6.014 -14.926 1.00 31.45 H new ATOM 0 HB THR A 6 -0.883 -6.188 -15.692 1.00 21.00 H new ATOM 0 HG1 THR A 6 -1.117 -3.877 -16.004 1.00 1.54 H new ATOM 0 HG21 THR A 6 -2.623 -4.932 -14.476 1.00 3.10 H new ATOM 0 HG22 THR A 6 -1.976 -6.272 -13.500 1.00 3.10 H new ATOM 0 HG23 THR A 6 -1.463 -4.601 -13.167 1.00 3.10 H new ATOM 102 N ALA A 7 1.354 -3.817 -13.397 1.00 0.51 N ATOM 103 CA ALA A 7 1.706 -2.824 -12.389 1.00 33.33 C ATOM 104 C ALA A 7 2.922 -3.268 -11.582 1.00 75.23 C ATOM 105 O ALA A 7 3.158 -2.780 -10.477 1.00 24.41 O ATOM 106 CB ALA A 7 0.523 -2.567 -11.466 1.00 64.22 C ATOM 0 H ALA A 7 1.394 -3.476 -14.357 1.00 0.51 H new ATOM 0 HA ALA A 7 1.962 -1.897 -12.902 1.00 33.33 H new ATOM 0 HB1 ALA A 7 0.800 -1.824 -10.718 1.00 64.22 H new ATOM 0 HB2 ALA A 7 -0.320 -2.198 -12.050 1.00 64.22 H new ATOM 0 HB3 ALA A 7 0.242 -3.495 -10.968 1.00 64.22 H new ATOM 112 N LYS A 8 3.690 -4.197 -12.142 1.00 13.13 N ATOM 113 CA LYS A 8 4.882 -4.707 -11.476 1.00 22.14 C ATOM 114 C LYS A 8 5.819 -3.567 -11.089 1.00 63.31 C ATOM 115 O LYS A 8 6.617 -3.693 -10.160 1.00 33.25 O ATOM 116 CB LYS A 8 5.614 -5.698 -12.384 1.00 2.33 C ATOM 117 CG LYS A 8 4.994 -7.084 -12.396 1.00 61.21 C ATOM 118 CD LYS A 8 5.964 -8.134 -11.880 1.00 43.33 C ATOM 119 CE LYS A 8 7.074 -8.408 -12.883 1.00 43.44 C ATOM 120 NZ LYS A 8 8.383 -8.644 -12.212 1.00 55.34 N ATOM 0 H LYS A 8 3.508 -4.612 -13.056 1.00 13.13 H new ATOM 0 HA LYS A 8 4.568 -5.220 -10.567 1.00 22.14 H new ATOM 0 HB2 LYS A 8 5.626 -5.306 -13.401 1.00 2.33 H new ATOM 0 HB3 LYS A 8 6.652 -5.776 -12.060 1.00 2.33 H new ATOM 0 HG2 LYS A 8 4.094 -7.086 -11.782 1.00 61.21 H new ATOM 0 HG3 LYS A 8 4.688 -7.338 -13.411 1.00 61.21 H new ATOM 0 HD2 LYS A 8 6.398 -7.798 -10.938 1.00 43.33 H new ATOM 0 HD3 LYS A 8 5.425 -9.058 -11.671 1.00 43.33 H new ATOM 0 HE2 LYS A 8 6.813 -9.278 -13.485 1.00 43.44 H new ATOM 0 HE3 LYS A 8 7.163 -7.563 -13.566 1.00 43.44 H new ATOM 0 HZ1 LYS A 8 9.113 -8.827 -12.930 1.00 55.34 H new ATOM 0 HZ2 LYS A 8 8.645 -7.804 -11.658 1.00 55.34 H new ATOM 0 HZ3 LYS A 8 8.306 -9.466 -11.580 1.00 55.34 H new ATOM 134 N LYS A 9 5.717 -2.454 -11.807 1.00 61.14 N ATOM 135 CA LYS A 9 6.553 -1.290 -11.539 1.00 21.14 C ATOM 136 C LYS A 9 6.223 -0.150 -12.497 1.00 33.14 C ATOM 137 O LYS A 9 7.117 0.535 -12.995 1.00 62.51 O ATOM 138 CB LYS A 9 8.033 -1.660 -11.661 1.00 30.34 C ATOM 139 CG LYS A 9 8.368 -2.414 -12.936 1.00 23.33 C ATOM 140 CD LYS A 9 8.912 -3.801 -12.637 1.00 21.33 C ATOM 141 CE LYS A 9 10.009 -4.193 -13.615 1.00 50.30 C ATOM 142 NZ LYS A 9 10.940 -5.198 -13.031 1.00 41.43 N ATOM 0 H LYS A 9 5.063 -2.333 -12.580 1.00 61.14 H new ATOM 0 HA LYS A 9 6.351 -0.956 -10.521 1.00 21.14 H new ATOM 0 HB2 LYS A 9 8.631 -0.750 -11.619 1.00 30.34 H new ATOM 0 HB3 LYS A 9 8.319 -2.269 -10.803 1.00 30.34 H new ATOM 0 HG2 LYS A 9 7.475 -2.498 -13.555 1.00 23.33 H new ATOM 0 HG3 LYS A 9 9.103 -1.850 -13.511 1.00 23.33 H new ATOM 0 HD2 LYS A 9 9.303 -3.828 -11.620 1.00 21.33 H new ATOM 0 HD3 LYS A 9 8.102 -4.529 -12.686 1.00 21.33 H new ATOM 0 HE2 LYS A 9 9.559 -4.598 -14.522 1.00 50.30 H new ATOM 0 HE3 LYS A 9 10.570 -3.305 -13.907 1.00 50.30 H new ATOM 0 HZ1 LYS A 9 11.673 -5.439 -13.729 1.00 41.43 H new ATOM 0 HZ2 LYS A 9 11.389 -4.802 -12.180 1.00 41.43 H new ATOM 0 HZ3 LYS A 9 10.410 -6.055 -12.776 1.00 41.43 H new ATOM 156 N LEU A 10 4.934 0.050 -12.749 1.00 71.41 N ATOM 157 CA LEU A 10 4.485 1.109 -13.647 1.00 22.54 C ATOM 158 C LEU A 10 3.203 1.753 -13.130 1.00 74.23 C ATOM 159 O LEU A 10 3.198 2.919 -12.736 1.00 71.45 O ATOM 160 CB LEU A 10 4.259 0.550 -15.053 1.00 12.52 C ATOM 161 CG LEU A 10 3.840 -0.918 -15.133 1.00 0.03 C ATOM 162 CD1 LEU A 10 2.756 -1.108 -16.183 1.00 2.44 C ATOM 163 CD2 LEU A 10 5.042 -1.799 -15.439 1.00 61.42 C ATOM 0 H LEU A 10 4.181 -0.507 -12.344 1.00 71.41 H new ATOM 0 HA LEU A 10 5.262 1.872 -13.687 1.00 22.54 H new ATOM 0 HB2 LEU A 10 3.494 1.152 -15.543 1.00 12.52 H new ATOM 0 HB3 LEU A 10 5.179 0.676 -15.624 1.00 12.52 H new ATOM 0 HG LEU A 10 3.435 -1.214 -14.165 1.00 0.03 H new ATOM 0 HD11 LEU A 10 2.471 -2.159 -16.225 1.00 2.44 H new ATOM 0 HD12 LEU A 10 1.886 -0.506 -15.921 1.00 2.44 H new ATOM 0 HD13 LEU A 10 3.134 -0.795 -17.156 1.00 2.44 H new ATOM 0 HD21 LEU A 10 4.725 -2.841 -15.492 1.00 61.42 H new ATOM 0 HD22 LEU A 10 5.477 -1.503 -16.394 1.00 61.42 H new ATOM 0 HD23 LEU A 10 5.786 -1.686 -14.651 1.00 61.42 H new ATOM 175 N GLU A 11 2.118 0.985 -13.134 1.00 34.34 N ATOM 176 CA GLU A 11 0.830 1.481 -12.664 1.00 15.30 C ATOM 177 C GLU A 11 0.269 2.529 -13.621 1.00 11.51 C ATOM 178 O GLU A 11 -0.653 2.255 -14.388 1.00 21.01 O ATOM 179 CB GLU A 11 0.968 2.077 -11.262 1.00 2.34 C ATOM 180 CG GLU A 11 0.195 1.317 -10.198 1.00 34.23 C ATOM 181 CD GLU A 11 -0.498 2.236 -9.211 1.00 2.34 C ATOM 182 OE1 GLU A 11 -1.362 3.027 -9.643 1.00 41.44 O ATOM 183 OE2 GLU A 11 -0.176 2.165 -8.006 1.00 42.33 O ATOM 0 H GLU A 11 2.105 0.018 -13.457 1.00 34.34 H new ATOM 0 HA GLU A 11 0.138 0.640 -12.626 1.00 15.30 H new ATOM 0 HB2 GLU A 11 2.023 2.098 -10.988 1.00 2.34 H new ATOM 0 HB3 GLU A 11 0.623 3.111 -11.280 1.00 2.34 H new ATOM 0 HG2 GLU A 11 -0.548 0.681 -10.679 1.00 34.23 H new ATOM 0 HG3 GLU A 11 0.877 0.659 -9.659 1.00 34.23 H new ATOM 190 N ASN A 12 0.833 3.732 -13.568 1.00 74.03 N ATOM 191 CA ASN A 12 0.389 4.822 -14.429 1.00 51.40 C ATOM 192 C ASN A 12 1.359 5.998 -14.362 1.00 30.04 C ATOM 193 O ASN A 12 1.681 6.609 -15.380 1.00 43.42 O ATOM 194 CB ASN A 12 -1.014 5.281 -14.025 1.00 21.52 C ATOM 195 CG ASN A 12 -1.958 5.366 -15.209 1.00 2.14 C ATOM 196 OD1 ASN A 12 -1.789 6.207 -16.092 1.00 23.30 O ATOM 197 ND2 ASN A 12 -2.959 4.494 -15.231 1.00 62.33 N ATOM 0 H ASN A 12 1.598 3.976 -12.938 1.00 74.03 H new ATOM 0 HA ASN A 12 0.362 4.453 -15.454 1.00 51.40 H new ATOM 0 HB2 ASN A 12 -1.421 4.589 -13.288 1.00 21.52 H new ATOM 0 HB3 ASN A 12 -0.950 6.257 -13.544 1.00 21.52 H new ATOM 0 HD21 ASN A 12 -3.627 4.504 -16.002 1.00 62.33 H new ATOM 0 HD22 ASN A 12 -3.060 3.814 -14.477 1.00 62.33 H new ATOM 204 N SER A 13 1.821 6.308 -13.155 1.00 4.14 N ATOM 205 CA SER A 13 2.752 7.412 -12.953 1.00 44.21 C ATOM 206 C SER A 13 3.128 7.544 -11.480 1.00 50.23 C ATOM 207 O SER A 13 3.232 8.651 -10.952 1.00 32.43 O ATOM 208 CB SER A 13 2.140 8.721 -13.454 1.00 51.53 C ATOM 209 OG SER A 13 3.099 9.500 -14.149 1.00 73.12 O ATOM 0 H SER A 13 1.566 5.810 -12.302 1.00 4.14 H new ATOM 0 HA SER A 13 3.657 7.200 -13.523 1.00 44.21 H new ATOM 0 HB2 SER A 13 1.298 8.504 -14.111 1.00 51.53 H new ATOM 0 HB3 SER A 13 1.748 9.289 -12.610 1.00 51.53 H new ATOM 0 HG SER A 13 2.682 10.331 -14.460 1.00 73.12 H new ATOM 215 N ALA A 14 3.330 6.407 -10.824 1.00 23.35 N ATOM 216 CA ALA A 14 3.696 6.394 -9.413 1.00 22.13 C ATOM 217 C ALA A 14 5.159 6.005 -9.228 1.00 43.45 C ATOM 218 O ALA A 14 5.671 5.984 -8.109 1.00 34.33 O ATOM 219 CB ALA A 14 2.794 5.441 -8.642 1.00 41.31 C ATOM 0 H ALA A 14 3.246 5.482 -11.247 1.00 23.35 H new ATOM 0 HA ALA A 14 3.562 7.402 -9.020 1.00 22.13 H new ATOM 0 HB1 ALA A 14 3.079 5.442 -7.590 1.00 41.31 H new ATOM 0 HB2 ALA A 14 1.757 5.764 -8.737 1.00 41.31 H new ATOM 0 HB3 ALA A 14 2.899 4.434 -9.046 1.00 41.31 H new ATOM 225 N LYS A 15 5.829 5.698 -10.334 1.00 53.33 N ATOM 226 CA LYS A 15 7.234 5.311 -10.296 1.00 32.31 C ATOM 227 C LYS A 15 8.137 6.510 -10.566 1.00 54.22 C ATOM 228 O LYS A 15 9.315 6.506 -10.210 1.00 63.05 O ATOM 229 CB LYS A 15 7.509 4.210 -11.323 1.00 51.22 C ATOM 230 CG LYS A 15 7.686 4.730 -12.739 1.00 44.41 C ATOM 231 CD LYS A 15 6.348 4.979 -13.414 1.00 12.44 C ATOM 232 CE LYS A 15 6.148 6.454 -13.728 1.00 13.11 C ATOM 233 NZ LYS A 15 5.514 6.656 -15.060 1.00 14.30 N ATOM 0 H LYS A 15 5.421 5.710 -11.269 1.00 53.33 H new ATOM 0 HA LYS A 15 7.453 4.932 -9.298 1.00 32.31 H new ATOM 0 HB2 LYS A 15 8.407 3.667 -11.029 1.00 51.22 H new ATOM 0 HB3 LYS A 15 6.685 3.496 -11.307 1.00 51.22 H new ATOM 0 HG2 LYS A 15 8.262 5.655 -12.718 1.00 44.41 H new ATOM 0 HG3 LYS A 15 8.260 4.010 -13.322 1.00 44.41 H new ATOM 0 HD2 LYS A 15 6.290 4.399 -14.335 1.00 12.44 H new ATOM 0 HD3 LYS A 15 5.543 4.631 -12.767 1.00 12.44 H new ATOM 0 HE2 LYS A 15 5.526 6.908 -12.957 1.00 13.11 H new ATOM 0 HE3 LYS A 15 7.111 6.965 -13.703 1.00 13.11 H new ATOM 0 HZ1 LYS A 15 5.333 7.669 -15.208 1.00 14.30 H new ATOM 0 HZ2 LYS A 15 6.150 6.306 -15.804 1.00 14.30 H new ATOM 0 HZ3 LYS A 15 4.615 6.134 -15.099 1.00 14.30 H new ATOM 247 N LYS A 16 7.576 7.537 -11.196 1.00 71.23 N ATOM 248 CA LYS A 16 8.329 8.745 -11.512 1.00 73.01 C ATOM 249 C LYS A 16 8.364 9.692 -10.317 1.00 12.20 C ATOM 250 O LYS A 16 9.369 10.358 -10.070 1.00 43.45 O ATOM 251 CB LYS A 16 7.712 9.454 -12.720 1.00 60.31 C ATOM 252 CG LYS A 16 8.693 9.682 -13.857 1.00 74.24 C ATOM 253 CD LYS A 16 9.186 8.368 -14.440 1.00 5.12 C ATOM 254 CE LYS A 16 10.675 8.419 -14.746 1.00 25.11 C ATOM 255 NZ LYS A 16 10.942 8.925 -16.121 1.00 2.44 N ATOM 0 H LYS A 16 6.602 7.557 -11.498 1.00 71.23 H new ATOM 0 HA LYS A 16 9.351 8.453 -11.753 1.00 73.01 H new ATOM 0 HB2 LYS A 16 6.873 8.863 -13.088 1.00 60.31 H new ATOM 0 HB3 LYS A 16 7.309 10.415 -12.400 1.00 60.31 H new ATOM 0 HG2 LYS A 16 8.214 10.271 -14.639 1.00 74.24 H new ATOM 0 HG3 LYS A 16 9.542 10.262 -13.495 1.00 74.24 H new ATOM 0 HD2 LYS A 16 8.985 7.559 -13.738 1.00 5.12 H new ATOM 0 HD3 LYS A 16 8.633 8.143 -15.352 1.00 5.12 H new ATOM 0 HE2 LYS A 16 11.173 9.061 -14.020 1.00 25.11 H new ATOM 0 HE3 LYS A 16 11.103 7.422 -14.636 1.00 25.11 H new ATOM 0 HZ1 LYS A 16 11.968 8.945 -16.291 1.00 2.44 H new ATOM 0 HZ2 LYS A 16 10.488 8.298 -16.816 1.00 2.44 H new ATOM 0 HZ3 LYS A 16 10.557 9.886 -16.218 1.00 2.44 H new ATOM 269 N ARG A 17 7.261 9.746 -9.578 1.00 32.34 N ATOM 270 CA ARG A 17 7.166 10.611 -8.408 1.00 43.21 C ATOM 271 C ARG A 17 8.012 10.068 -7.260 1.00 40.10 C ATOM 272 O ARG A 17 8.531 10.830 -6.444 1.00 15.33 O ATOM 273 CB ARG A 17 5.709 10.745 -7.963 1.00 12.30 C ATOM 274 CG ARG A 17 5.231 9.597 -7.089 1.00 52.20 C ATOM 275 CD ARG A 17 3.717 9.598 -6.947 1.00 12.31 C ATOM 276 NE ARG A 17 3.231 10.803 -6.279 1.00 74.24 N ATOM 277 CZ ARG A 17 3.268 10.980 -4.963 1.00 72.43 C ATOM 278 NH1 ARG A 17 3.766 10.035 -4.178 1.00 63.21 N ATOM 279 NH2 ARG A 17 2.806 12.104 -4.430 1.00 61.44 N ATOM 0 H ARG A 17 6.420 9.201 -9.769 1.00 32.34 H new ATOM 0 HA ARG A 17 7.546 11.595 -8.683 1.00 43.21 H new ATOM 0 HB2 ARG A 17 5.589 11.681 -7.417 1.00 12.30 H new ATOM 0 HB3 ARG A 17 5.073 10.808 -8.846 1.00 12.30 H new ATOM 0 HG2 ARG A 17 5.556 8.650 -7.520 1.00 52.20 H new ATOM 0 HG3 ARG A 17 5.690 9.673 -6.103 1.00 52.20 H new ATOM 0 HD2 ARG A 17 3.260 9.521 -7.934 1.00 12.31 H new ATOM 0 HD3 ARG A 17 3.405 8.719 -6.382 1.00 12.31 H new ATOM 0 HE ARG A 17 2.842 11.550 -6.855 1.00 74.24 H new ATOM 0 HH11 ARG A 17 4.122 9.170 -4.584 1.00 63.21 H new ATOM 0 HH12 ARG A 17 3.793 10.173 -3.168 1.00 63.21 H new ATOM 0 HH21 ARG A 17 2.422 12.833 -5.031 1.00 61.44 H new ATOM 0 HH22 ARG A 17 2.835 12.239 -3.419 1.00 61.44 H new ATOM 293 N ILE A 18 8.146 8.747 -7.204 1.00 40.31 N ATOM 294 CA ILE A 18 8.929 8.103 -6.157 1.00 11.11 C ATOM 295 C ILE A 18 10.415 8.109 -6.499 1.00 71.42 C ATOM 296 O ILE A 18 11.267 8.106 -5.611 1.00 0.41 O ATOM 297 CB ILE A 18 8.472 6.651 -5.925 1.00 63.45 C ATOM 298 CG1 ILE A 18 8.658 5.825 -7.200 1.00 43.24 C ATOM 299 CG2 ILE A 18 7.020 6.618 -5.474 1.00 31.52 C ATOM 300 CD1 ILE A 18 10.025 5.188 -7.313 1.00 63.34 C ATOM 0 H ILE A 18 7.723 8.102 -7.871 1.00 40.31 H new ATOM 0 HA ILE A 18 8.767 8.676 -5.244 1.00 11.11 H new ATOM 0 HB ILE A 18 9.086 6.214 -5.138 1.00 63.45 H new ATOM 0 HG12 ILE A 18 7.898 5.044 -7.231 1.00 43.24 H new ATOM 0 HG13 ILE A 18 8.492 6.466 -8.066 1.00 43.24 H new ATOM 0 HG21 ILE A 18 6.712 5.585 -5.314 1.00 31.52 H new ATOM 0 HG22 ILE A 18 6.915 7.176 -4.543 1.00 31.52 H new ATOM 0 HG23 ILE A 18 6.391 7.070 -6.241 1.00 31.52 H new ATOM 0 HD11 ILE A 18 10.085 4.618 -8.240 1.00 63.34 H new ATOM 0 HD12 ILE A 18 10.790 5.965 -7.314 1.00 63.34 H new ATOM 0 HD13 ILE A 18 10.187 4.521 -6.466 1.00 63.34 H new ATOM 312 N SER A 19 10.718 8.118 -7.793 1.00 64.42 N ATOM 313 CA SER A 19 12.102 8.122 -8.254 1.00 30.42 C ATOM 314 C SER A 19 12.796 9.427 -7.877 1.00 23.34 C ATOM 315 O SER A 19 14.017 9.544 -7.979 1.00 12.32 O ATOM 316 CB SER A 19 12.158 7.921 -9.769 1.00 73.34 C ATOM 317 OG SER A 19 11.621 9.040 -10.452 1.00 55.14 O ATOM 0 H SER A 19 10.024 8.123 -8.541 1.00 64.42 H new ATOM 0 HA SER A 19 12.624 7.299 -7.766 1.00 30.42 H new ATOM 0 HB2 SER A 19 13.191 7.762 -10.080 1.00 73.34 H new ATOM 0 HB3 SER A 19 11.602 7.024 -10.041 1.00 73.34 H new ATOM 0 HG SER A 19 10.884 9.420 -9.929 1.00 55.14 H new ATOM 323 N GLU A 20 12.008 10.404 -7.440 1.00 42.42 N ATOM 324 CA GLU A 20 12.547 11.702 -7.048 1.00 72.44 C ATOM 325 C GLU A 20 12.986 11.689 -5.587 1.00 43.41 C ATOM 326 O GLU A 20 14.069 12.167 -5.249 1.00 74.40 O ATOM 327 CB GLU A 20 11.504 12.800 -7.270 1.00 23.52 C ATOM 328 CG GLU A 20 12.073 14.062 -7.895 1.00 64.12 C ATOM 329 CD GLU A 20 11.206 15.280 -7.643 1.00 70.12 C ATOM 330 OE1 GLU A 20 10.864 15.533 -6.469 1.00 43.12 O ATOM 331 OE2 GLU A 20 10.869 15.980 -8.621 1.00 1.20 O ATOM 0 H GLU A 20 10.995 10.322 -7.348 1.00 42.42 H new ATOM 0 HA GLU A 20 13.419 11.908 -7.669 1.00 72.44 H new ATOM 0 HB2 GLU A 20 10.712 12.413 -7.911 1.00 23.52 H new ATOM 0 HB3 GLU A 20 11.046 13.053 -6.314 1.00 23.52 H new ATOM 0 HG2 GLU A 20 13.071 14.242 -7.496 1.00 64.12 H new ATOM 0 HG3 GLU A 20 12.181 13.914 -8.969 1.00 64.12 H new ATOM 338 N GLY A 21 12.137 11.140 -4.724 1.00 72.02 N ATOM 339 CA GLY A 21 12.454 11.076 -3.310 1.00 10.15 C ATOM 340 C GLY A 21 13.382 9.926 -2.975 1.00 23.52 C ATOM 341 O GLY A 21 14.235 10.043 -2.094 1.00 53.31 O ATOM 0 H GLY A 21 11.235 10.738 -4.979 1.00 72.02 H new ATOM 0 HA2 GLY A 21 12.917 12.014 -3.002 1.00 10.15 H new ATOM 0 HA3 GLY A 21 11.532 10.973 -2.738 1.00 10.15 H new ATOM 345 N ILE A 22 13.216 8.810 -3.677 1.00 63.03 N ATOM 346 CA ILE A 22 14.046 7.634 -3.449 1.00 61.42 C ATOM 347 C ILE A 22 15.441 7.823 -4.034 1.00 44.24 C ATOM 348 O ILE A 22 16.390 7.147 -3.636 1.00 54.34 O ATOM 349 CB ILE A 22 13.412 6.370 -4.061 1.00 44.30 C ATOM 350 CG1 ILE A 22 12.033 6.118 -3.449 1.00 21.42 C ATOM 351 CG2 ILE A 22 14.320 5.167 -3.851 1.00 12.44 C ATOM 352 CD1 ILE A 22 11.324 4.915 -4.032 1.00 41.43 C ATOM 0 H ILE A 22 12.514 8.696 -4.408 1.00 63.03 H new ATOM 0 HA ILE A 22 14.122 7.507 -2.369 1.00 61.42 H new ATOM 0 HB ILE A 22 13.290 6.525 -5.133 1.00 44.30 H new ATOM 0 HG12 ILE A 22 12.142 5.980 -2.373 1.00 21.42 H new ATOM 0 HG13 ILE A 22 11.412 7.002 -3.596 1.00 21.42 H new ATOM 0 HG21 ILE A 22 13.858 4.282 -4.289 1.00 12.44 H new ATOM 0 HG22 ILE A 22 15.282 5.349 -4.330 1.00 12.44 H new ATOM 0 HG23 ILE A 22 14.471 5.007 -2.783 1.00 12.44 H new ATOM 0 HD11 ILE A 22 10.353 4.797 -3.551 1.00 41.43 H new ATOM 0 HD12 ILE A 22 11.184 5.059 -5.103 1.00 41.43 H new ATOM 0 HD13 ILE A 22 11.924 4.021 -3.862 1.00 41.43 H new ATOM 364 N ALA A 23 15.559 8.749 -4.981 1.00 24.22 N ATOM 365 CA ALA A 23 16.840 9.031 -5.618 1.00 75.44 C ATOM 366 C ALA A 23 17.772 9.778 -4.671 1.00 20.20 C ATOM 367 O ALA A 23 18.974 9.512 -4.630 1.00 34.41 O ATOM 368 CB ALA A 23 16.628 9.831 -6.895 1.00 5.42 C ATOM 0 H ALA A 23 14.783 9.316 -5.324 1.00 24.22 H new ATOM 0 HA ALA A 23 17.310 8.080 -5.871 1.00 75.44 H new ATOM 0 HB1 ALA A 23 17.592 10.035 -7.361 1.00 5.42 H new ATOM 0 HB2 ALA A 23 16.006 9.259 -7.584 1.00 5.42 H new ATOM 0 HB3 ALA A 23 16.134 10.773 -6.657 1.00 5.42 H new ATOM 374 N ILE A 24 17.211 10.713 -3.912 1.00 43.42 N ATOM 375 CA ILE A 24 17.994 11.498 -2.965 1.00 55.32 C ATOM 376 C ILE A 24 18.059 10.813 -1.605 1.00 31.42 C ATOM 377 O ILE A 24 19.012 11.000 -0.849 1.00 14.52 O ATOM 378 CB ILE A 24 17.409 12.912 -2.787 1.00 72.14 C ATOM 379 CG1 ILE A 24 16.049 12.841 -2.089 1.00 3.11 C ATOM 380 CG2 ILE A 24 17.282 13.606 -4.135 1.00 43.13 C ATOM 381 CD1 ILE A 24 16.107 13.188 -0.618 1.00 1.32 C ATOM 0 H ILE A 24 16.218 10.946 -3.934 1.00 43.42 H new ATOM 0 HA ILE A 24 19.000 11.578 -3.377 1.00 55.32 H new ATOM 0 HB ILE A 24 18.087 13.494 -2.163 1.00 72.14 H new ATOM 0 HG12 ILE A 24 15.358 13.521 -2.587 1.00 3.11 H new ATOM 0 HG13 ILE A 24 15.644 11.835 -2.201 1.00 3.11 H new ATOM 0 HG21 ILE A 24 16.867 14.604 -3.993 1.00 43.13 H new ATOM 0 HG22 ILE A 24 18.266 13.684 -4.598 1.00 43.13 H new ATOM 0 HG23 ILE A 24 16.622 13.027 -4.781 1.00 43.13 H new ATOM 0 HD11 ILE A 24 15.108 13.117 -0.188 1.00 1.32 H new ATOM 0 HD12 ILE A 24 16.773 12.493 -0.106 1.00 1.32 H new ATOM 0 HD13 ILE A 24 16.482 14.204 -0.498 1.00 1.32 H new ATOM 393 N ALA A 25 17.040 10.015 -1.300 1.00 41.35 N ATOM 394 CA ALA A 25 16.984 9.298 -0.033 1.00 15.01 C ATOM 395 C ALA A 25 18.117 8.284 0.075 1.00 20.30 C ATOM 396 O ALA A 25 18.616 8.011 1.167 1.00 21.41 O ATOM 397 CB ALA A 25 15.637 8.606 0.123 1.00 42.44 C ATOM 0 H ALA A 25 16.242 9.849 -1.914 1.00 41.35 H new ATOM 0 HA ALA A 25 17.103 10.023 0.772 1.00 15.01 H new ATOM 0 HB1 ALA A 25 15.609 8.074 1.074 1.00 42.44 H new ATOM 0 HB2 ALA A 25 14.841 9.350 0.100 1.00 42.44 H new ATOM 0 HB3 ALA A 25 15.495 7.898 -0.693 1.00 42.44 H new ATOM 403 N ILE A 26 18.518 7.728 -1.063 1.00 41.35 N ATOM 404 CA ILE A 26 19.593 6.744 -1.096 1.00 0.42 C ATOM 405 C ILE A 26 20.922 7.394 -1.466 1.00 1.25 C ATOM 406 O ILE A 26 21.989 6.875 -1.139 1.00 42.33 O ATOM 407 CB ILE A 26 19.291 5.614 -2.097 1.00 23.41 C ATOM 408 CG1 ILE A 26 17.923 4.995 -1.803 1.00 61.34 C ATOM 409 CG2 ILE A 26 20.381 4.553 -2.043 1.00 10.35 C ATOM 410 CD1 ILE A 26 17.760 4.542 -0.369 1.00 72.14 C ATOM 0 H ILE A 26 18.114 7.942 -1.975 1.00 41.35 H new ATOM 0 HA ILE A 26 19.665 6.321 -0.094 1.00 0.42 H new ATOM 0 HB ILE A 26 19.270 6.035 -3.102 1.00 23.41 H new ATOM 0 HG12 ILE A 26 17.146 5.723 -2.036 1.00 61.34 H new ATOM 0 HG13 ILE A 26 17.769 4.142 -2.464 1.00 61.34 H new ATOM 0 HG21 ILE A 26 20.153 3.761 -2.756 1.00 10.35 H new ATOM 0 HG22 ILE A 26 21.341 5.004 -2.296 1.00 10.35 H new ATOM 0 HG23 ILE A 26 20.431 4.133 -1.038 1.00 10.35 H new ATOM 0 HD11 ILE A 26 16.767 4.114 -0.233 1.00 72.14 H new ATOM 0 HD12 ILE A 26 18.514 3.790 -0.137 1.00 72.14 H new ATOM 0 HD13 ILE A 26 17.881 5.395 0.298 1.00 72.14 H new ATOM 422 N GLN A 27 20.848 8.533 -2.147 1.00 4.35 N ATOM 423 CA GLN A 27 22.046 9.255 -2.559 1.00 64.34 C ATOM 424 C GLN A 27 22.933 9.570 -1.359 1.00 60.51 C ATOM 425 O GLN A 27 24.144 9.738 -1.496 1.00 51.03 O ATOM 426 CB GLN A 27 21.665 10.549 -3.280 1.00 70.22 C ATOM 427 CG GLN A 27 22.862 11.363 -3.742 1.00 44.44 C ATOM 428 CD GLN A 27 23.578 10.733 -4.921 1.00 34.42 C ATOM 429 OE1 GLN A 27 23.324 9.580 -5.271 1.00 74.13 O ATOM 430 NE2 GLN A 27 24.478 11.487 -5.540 1.00 22.11 N ATOM 0 H GLN A 27 19.972 8.975 -2.425 1.00 4.35 H new ATOM 0 HA GLN A 27 22.606 8.617 -3.243 1.00 64.34 H new ATOM 0 HB2 GLN A 27 21.047 10.305 -4.144 1.00 70.22 H new ATOM 0 HB3 GLN A 27 21.056 11.160 -2.614 1.00 70.22 H new ATOM 0 HG2 GLN A 27 22.531 12.365 -4.016 1.00 44.44 H new ATOM 0 HG3 GLN A 27 23.562 11.474 -2.914 1.00 44.44 H new ATOM 0 HE21 GLN A 27 24.657 12.438 -5.216 1.00 22.11 H new ATOM 0 HE22 GLN A 27 24.991 11.116 -6.340 1.00 22.11 H new ATOM 439 N GLY A 28 22.321 9.648 -0.181 1.00 73.14 N ATOM 440 CA GLY A 28 23.070 9.943 1.026 1.00 51.10 C ATOM 441 C GLY A 28 22.657 9.068 2.193 1.00 64.33 C ATOM 442 O GLY A 28 22.800 9.457 3.351 1.00 50.21 O ATOM 0 H GLY A 28 21.320 9.512 -0.041 1.00 73.14 H new ATOM 0 HA2 GLY A 28 24.134 9.806 0.832 1.00 51.10 H new ATOM 0 HA3 GLY A 28 22.926 10.990 1.292 1.00 51.10 H new ATOM 446 N GLY A 29 22.142 7.881 1.887 1.00 23.51 N ATOM 447 CA GLY A 29 21.714 6.967 2.930 1.00 11.02 C ATOM 448 C GLY A 29 22.856 6.133 3.475 1.00 21.14 C ATOM 449 O GLY A 29 23.350 6.364 4.579 1.00 3.21 O ATOM 0 H GLY A 29 22.014 7.536 0.936 1.00 23.51 H new ATOM 0 HA2 GLY A 29 21.263 7.535 3.744 1.00 11.02 H new ATOM 0 HA3 GLY A 29 20.942 6.306 2.536 1.00 11.02 H new ATOM 453 N PRO A 30 23.292 5.135 2.692 1.00 51.20 N ATOM 454 CA PRO A 30 24.387 4.243 3.083 1.00 62.34 C ATOM 455 C PRO A 30 25.737 4.953 3.096 1.00 33.33 C ATOM 456 O PRO A 30 26.654 4.549 3.812 1.00 15.51 O ATOM 457 CB PRO A 30 24.364 3.159 2.002 1.00 62.20 C ATOM 458 CG PRO A 30 23.746 3.818 0.817 1.00 23.05 C ATOM 459 CD PRO A 30 22.749 4.802 1.364 1.00 23.12 C ATOM 0 HA PRO A 30 24.258 3.859 4.095 1.00 62.34 H new ATOM 0 HB2 PRO A 30 25.369 2.803 1.777 1.00 62.20 H new ATOM 0 HB3 PRO A 30 23.783 2.294 2.321 1.00 62.20 H new ATOM 0 HG2 PRO A 30 24.501 4.322 0.213 1.00 23.05 H new ATOM 0 HG3 PRO A 30 23.259 3.086 0.173 1.00 23.05 H new ATOM 0 HD2 PRO A 30 22.667 5.685 0.730 1.00 23.12 H new ATOM 0 HD3 PRO A 30 21.752 4.367 1.435 1.00 23.12 H new ATOM 467 N ARG A 31 25.851 6.011 2.301 1.00 1.52 N ATOM 468 CA ARG A 31 27.089 6.777 2.222 1.00 63.01 C ATOM 469 C ARG A 31 26.952 8.111 2.951 1.00 73.44 C ATOM 470 O ARG A 31 27.886 8.568 3.609 1.00 52.41 O ATOM 471 CB ARG A 31 27.471 7.019 0.760 1.00 3.35 C ATOM 472 CG ARG A 31 28.091 5.808 0.084 1.00 24.41 C ATOM 473 CD ARG A 31 28.651 6.160 -1.285 1.00 60.53 C ATOM 474 NE ARG A 31 27.629 6.098 -2.327 1.00 12.14 N ATOM 475 CZ ARG A 31 27.737 6.711 -3.500 1.00 65.22 C ATOM 476 NH1 ARG A 31 28.818 7.427 -3.780 1.00 74.25 N ATOM 477 NH2 ARG A 31 26.765 6.607 -4.397 1.00 15.55 N ATOM 0 H ARG A 31 25.101 6.358 1.702 1.00 1.52 H new ATOM 0 HA ARG A 31 27.876 6.198 2.706 1.00 63.01 H new ATOM 0 HB2 ARG A 31 26.581 7.318 0.206 1.00 3.35 H new ATOM 0 HB3 ARG A 31 28.173 7.851 0.710 1.00 3.35 H new ATOM 0 HG2 ARG A 31 28.887 5.407 0.712 1.00 24.41 H new ATOM 0 HG3 ARG A 31 27.341 5.024 -0.019 1.00 24.41 H new ATOM 0 HD2 ARG A 31 29.078 7.162 -1.255 1.00 60.53 H new ATOM 0 HD3 ARG A 31 29.462 5.475 -1.532 1.00 60.53 H new ATOM 0 HE ARG A 31 26.786 5.554 -2.143 1.00 12.14 H new ATOM 0 HH11 ARG A 31 29.568 7.507 -3.094 1.00 74.25 H new ATOM 0 HH12 ARG A 31 28.899 7.897 -4.682 1.00 74.25 H new ATOM 0 HH21 ARG A 31 25.933 6.056 -4.186 1.00 15.55 H new ATOM 0 HH22 ARG A 31 26.849 7.078 -5.298 1.00 15.55 H new TER 491 ARG A 31