USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 hydrogens (21 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 NoAdj-H: A 19 DSG HA : A 19 DSG CA : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 19 DSG H2 : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 19 DSG H : A 19 DSG N : A 18 LEU C :(H bumps) USER MOD NoAdj-H: A 22 2TL HA : A 22 2TL CA : A 10 CYS SG :(H bumps) USER MOD NoAdj-H: A 22 2TL H2 : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 22 2TL H : A 22 2TL N : A 21 VAL C :(H bumps) USER MOD NoAdj-H: A 25 2TL HA : A 25 2TL CA : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 25 2TL H2 : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 25 2TL H : A 25 2TL N : A 24 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN HA : A 28 DSN CA : A 4 CYS SG :(H bumps) USER MOD NoAdj-H: A 28 DSN H2 : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD NoAdj-H: A 28 DSN H : A 28 DSN N : A 27 ALA C :(H bumps) USER MOD Set 1.1: A 3 THR OG1 : rot 180:sc= -0.0195 USER MOD Set 1.2: A 6 SER OG : rot 101:sc= 0.088 USER MOD Single : A 1 ASP N :NH3+ -123:sc= 0.211 (180deg=-0.208) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 22 2TL OG1 : rot 57:sc= 0.832 USER MOD Single : A 25 2TL OG1 : rot 53:sc= 0.717 USER MOD Single : A 28 DSN OG : rot 53:sc= 0.466 USER MOD Single : A 29 THR OG1 : rot -65:sc= 1.23 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.767 -7.854 -2.099 1.00 14.12 N ATOM 2 CA ASP A 1 3.055 -7.512 -2.690 1.00 23.41 C ATOM 3 C ASP A 1 3.117 -6.029 -3.040 1.00 13.24 C ATOM 4 O ASP A 1 2.889 -5.641 -4.186 1.00 33.44 O ATOM 5 CB ASP A 1 3.306 -8.355 -3.942 1.00 13.14 C ATOM 6 CG ASP A 1 2.132 -8.330 -4.900 1.00 75.53 C ATOM 7 OD1 ASP A 1 1.153 -9.067 -4.658 1.00 13.21 O ATOM 8 OD2 ASP A 1 2.192 -7.576 -5.894 1.00 12.43 O ATOM 0 H1 ASP A 1 1.917 -8.279 -1.162 1.00 14.12 H new ATOM 0 H2 ASP A 1 1.191 -6.994 -2.001 1.00 14.12 H new ATOM 0 H3 ASP A 1 1.273 -8.533 -2.712 1.00 14.12 H new ATOM 0 HA ASP A 1 3.831 -7.726 -1.955 1.00 23.41 H new ATOM 0 HB2 ASP A 1 4.196 -7.987 -4.452 1.00 13.14 H new ATOM 0 HB3 ASP A 1 3.510 -9.385 -3.649 1.00 13.14 H new ATOM 13 N TRP A 2 3.425 -5.204 -2.045 1.00 73.41 N ATOM 14 CA TRP A 2 3.515 -3.763 -2.248 1.00 13.33 C ATOM 15 C TRP A 2 4.618 -3.421 -3.243 1.00 3.24 C ATOM 16 O TRP A 2 4.394 -2.688 -4.207 1.00 5.34 O ATOM 17 CB TRP A 2 3.774 -3.055 -0.917 1.00 33.13 C ATOM 18 CG TRP A 2 2.627 -3.156 0.043 1.00 72.41 C ATOM 19 CD1 TRP A 2 1.446 -2.473 -0.016 1.00 1.41 C ATOM 20 CD2 TRP A 2 2.553 -3.989 1.205 1.00 0.03 C ATOM 21 NE1 TRP A 2 0.643 -2.830 1.040 1.00 12.10 N ATOM 22 CE2 TRP A 2 1.298 -3.759 1.803 1.00 24.33 C ATOM 23 CE3 TRP A 2 3.423 -4.908 1.798 1.00 5.51 C ATOM 24 CZ2 TRP A 2 0.896 -4.414 2.964 1.00 25.33 C ATOM 25 CZ3 TRP A 2 3.023 -5.557 2.951 1.00 41.55 C ATOM 26 CH2 TRP A 2 1.769 -5.308 3.523 1.00 33.24 C ATOM 0 H TRP A 2 3.616 -5.508 -1.091 1.00 73.41 H new ATOM 0 HA TRP A 2 2.565 -3.419 -2.656 1.00 13.33 H new ATOM 0 HB2 TRP A 2 4.664 -3.481 -0.454 1.00 33.13 H new ATOM 0 HB3 TRP A 2 3.987 -2.003 -1.109 1.00 33.13 H new ATOM 0 HD1 TRP A 2 1.182 -1.757 -0.781 1.00 1.41 H new ATOM 0 HE1 TRP A 2 -0.290 -2.462 1.226 1.00 12.10 H new ATOM 0 HE3 TRP A 2 4.391 -5.108 1.363 1.00 5.51 H new ATOM 0 HZ2 TRP A 2 -0.070 -4.224 3.408 1.00 25.33 H new ATOM 0 HZ3 TRP A 2 3.688 -6.268 3.418 1.00 41.55 H new ATOM 0 HH2 TRP A 2 1.485 -5.832 4.424 1.00 33.24 H new ATOM 37 N THR A 3 5.812 -3.956 -3.004 1.00 34.14 N ATOM 38 CA THR A 3 6.950 -3.707 -3.878 1.00 42.53 C ATOM 39 C THR A 3 8.138 -4.584 -3.499 1.00 74.12 C ATOM 40 O THR A 3 8.295 -4.967 -2.339 1.00 54.23 O ATOM 41 CB THR A 3 7.383 -2.229 -3.830 1.00 55.21 C ATOM 42 OG1 THR A 3 6.843 -1.598 -2.663 1.00 73.42 O ATOM 43 CG2 THR A 3 6.917 -1.488 -5.074 1.00 51.14 C ATOM 0 H THR A 3 6.015 -4.565 -2.211 1.00 34.14 H new ATOM 0 HA THR A 3 6.629 -3.952 -4.890 1.00 42.53 H new ATOM 0 HB THR A 3 8.472 -2.193 -3.791 1.00 55.21 H new ATOM 0 HG1 THR A 3 7.124 -0.659 -2.639 1.00 73.42 H new ATOM 0 HG21 THR A 3 7.234 -0.447 -5.017 1.00 51.14 H new ATOM 0 HG22 THR A 3 7.352 -1.953 -5.959 1.00 51.14 H new ATOM 0 HG23 THR A 3 5.830 -1.533 -5.138 1.00 51.14 H new ATOM 51 N CYS A 4 8.972 -4.900 -4.484 1.00 3.23 N ATOM 52 CA CYS A 4 10.147 -5.733 -4.254 1.00 14.41 C ATOM 53 C CYS A 4 11.136 -5.033 -3.327 1.00 24.03 C ATOM 54 O CYS A 4 11.951 -5.681 -2.669 1.00 14.00 O ATOM 55 CB CYS A 4 10.826 -6.070 -5.582 1.00 63.14 C ATOM 56 SG CYS A 4 9.814 -7.097 -6.696 1.00 1.23 S ATOM 0 H CYS A 4 8.856 -4.592 -5.449 1.00 3.23 H new ATOM 0 HA CYS A 4 9.820 -6.657 -3.776 1.00 14.41 H new ATOM 0 HB2 CYS A 4 11.081 -5.142 -6.093 1.00 63.14 H new ATOM 0 HB3 CYS A 4 11.762 -6.589 -5.377 1.00 63.14 H new ATOM 61 N TRP A 5 11.059 -3.708 -3.280 1.00 65.13 N ATOM 62 CA TRP A 5 11.948 -2.920 -2.434 1.00 23.34 C ATOM 63 C TRP A 5 11.595 -3.097 -0.961 1.00 1.40 C ATOM 64 O TRP A 5 12.477 -3.245 -0.115 1.00 40.21 O ATOM 65 CB TRP A 5 11.872 -1.441 -2.816 1.00 32.23 C ATOM 66 CG TRP A 5 12.731 -1.086 -3.991 1.00 71.25 C ATOM 67 CD1 TRP A 5 14.074 -0.842 -3.981 1.00 4.43 C ATOM 68 CD2 TRP A 5 12.304 -0.934 -5.350 1.00 23.43 C ATOM 69 NE1 TRP A 5 14.509 -0.547 -5.251 1.00 12.35 N ATOM 70 CE2 TRP A 5 13.442 -0.598 -6.109 1.00 4.04 C ATOM 71 CE3 TRP A 5 11.073 -1.052 -5.999 1.00 75.00 C ATOM 72 CZ2 TRP A 5 13.382 -0.377 -7.482 1.00 62.40 C ATOM 73 CZ3 TRP A 5 11.014 -0.832 -7.362 1.00 65.41 C ATOM 74 CH2 TRP A 5 12.163 -0.499 -8.092 1.00 23.01 C ATOM 0 H TRP A 5 10.390 -3.157 -3.818 1.00 65.13 H new ATOM 0 HA TRP A 5 12.967 -3.275 -2.590 1.00 23.34 H new ATOM 0 HB2 TRP A 5 10.837 -1.184 -3.041 1.00 32.23 H new ATOM 0 HB3 TRP A 5 12.172 -0.836 -1.960 1.00 32.23 H new ATOM 0 HD1 TRP A 5 14.703 -0.876 -3.104 1.00 4.43 H new ATOM 0 HE1 TRP A 5 15.470 -0.326 -5.512 1.00 12.35 H new ATOM 0 HE3 TRP A 5 10.183 -1.311 -5.445 1.00 75.00 H new ATOM 0 HZ2 TRP A 5 14.266 -0.118 -8.046 1.00 62.40 H new ATOM 0 HZ3 TRP A 5 10.067 -0.918 -7.873 1.00 65.41 H new ATOM 0 HH2 TRP A 5 12.085 -0.335 -9.157 1.00 23.01 H new ATOM 85 N SER A 6 10.300 -3.080 -0.661 1.00 43.22 N ATOM 86 CA SER A 6 9.831 -3.234 0.711 1.00 62.31 C ATOM 87 C SER A 6 10.208 -4.606 1.263 1.00 43.24 C ATOM 88 O SER A 6 10.316 -4.792 2.475 1.00 24.10 O ATOM 89 CB SER A 6 8.315 -3.044 0.778 1.00 33.33 C ATOM 90 OG SER A 6 7.944 -1.745 0.352 1.00 41.31 O ATOM 0 H SER A 6 9.557 -2.961 -1.350 1.00 43.22 H new ATOM 0 HA SER A 6 10.313 -2.471 1.322 1.00 62.31 H new ATOM 0 HB2 SER A 6 7.824 -3.789 0.152 1.00 33.33 H new ATOM 0 HB3 SER A 6 7.970 -3.208 1.799 1.00 33.33 H new ATOM 0 HG SER A 6 7.622 -1.783 -0.573 1.00 41.31 H new ATOM 96 N CYS A 7 10.407 -5.564 0.364 1.00 44.14 N ATOM 97 CA CYS A 7 10.772 -6.919 0.758 1.00 70.33 C ATOM 98 C CYS A 7 12.167 -6.949 1.376 1.00 71.53 C ATOM 99 O CYS A 7 12.563 -7.938 1.995 1.00 75.11 O ATOM 100 CB CYS A 7 10.717 -7.856 -0.451 1.00 21.35 C ATOM 101 SG CYS A 7 9.035 -8.390 -0.902 1.00 32.14 S ATOM 0 H CYS A 7 10.321 -5.427 -0.643 1.00 44.14 H new ATOM 0 HA CYS A 7 10.056 -7.259 1.506 1.00 70.33 H new ATOM 0 HB2 CYS A 7 11.169 -7.354 -1.307 1.00 21.35 H new ATOM 0 HB3 CYS A 7 11.323 -8.738 -0.242 1.00 21.35 H new ATOM 106 N LEU A 8 12.908 -5.860 1.204 1.00 73.35 N ATOM 107 CA LEU A 8 14.259 -5.761 1.744 1.00 11.33 C ATOM 108 C LEU A 8 14.243 -5.838 3.268 1.00 52.44 C ATOM 109 O LEU A 8 15.055 -6.538 3.873 1.00 14.40 O ATOM 110 CB LEU A 8 14.914 -4.453 1.295 1.00 21.41 C ATOM 111 CG LEU A 8 16.222 -4.083 1.995 1.00 21.02 C ATOM 112 CD1 LEU A 8 17.213 -3.499 1.000 1.00 1.04 C ATOM 113 CD2 LEU A 8 15.961 -3.102 3.129 1.00 31.20 C ATOM 0 H LEU A 8 12.596 -5.033 0.695 1.00 73.35 H new ATOM 0 HA LEU A 8 14.839 -6.601 1.362 1.00 11.33 H new ATOM 0 HB2 LEU A 8 15.103 -4.514 0.223 1.00 21.41 H new ATOM 0 HB3 LEU A 8 14.202 -3.642 1.447 1.00 21.41 H new ATOM 0 HG LEU A 8 16.655 -4.990 2.418 1.00 21.02 H new ATOM 0 HD11 LEU A 8 18.138 -3.242 1.516 1.00 1.04 H new ATOM 0 HD12 LEU A 8 17.424 -4.233 0.223 1.00 1.04 H new ATOM 0 HD13 LEU A 8 16.789 -2.603 0.547 1.00 1.04 H new ATOM 0 HD21 LEU A 8 16.903 -2.850 3.616 1.00 31.20 H new ATOM 0 HD22 LEU A 8 15.505 -2.196 2.729 1.00 31.20 H new ATOM 0 HD23 LEU A 8 15.287 -3.556 3.855 1.00 31.20 H new ATOM 125 N VAL A 9 13.312 -5.115 3.882 1.00 54.43 N ATOM 126 CA VAL A 9 13.187 -5.103 5.334 1.00 21.34 C ATOM 127 C VAL A 9 12.785 -6.476 5.862 1.00 13.21 C ATOM 128 O VAL A 9 12.943 -6.768 7.048 1.00 71.22 O ATOM 129 CB VAL A 9 12.152 -4.062 5.801 1.00 61.41 C ATOM 130 CG1 VAL A 9 10.757 -4.451 5.335 1.00 0.53 C ATOM 131 CG2 VAL A 9 12.195 -3.910 7.314 1.00 60.11 C ATOM 0 H VAL A 9 12.633 -4.530 3.396 1.00 54.43 H new ATOM 0 HA VAL A 9 14.165 -4.835 5.733 1.00 21.34 H new ATOM 0 HB VAL A 9 12.403 -3.099 5.355 1.00 61.41 H new ATOM 0 HG11 VAL A 9 10.039 -3.704 5.674 1.00 0.53 H new ATOM 0 HG12 VAL A 9 10.739 -4.504 4.246 1.00 0.53 H new ATOM 0 HG13 VAL A 9 10.493 -5.423 5.750 1.00 0.53 H new ATOM 0 HG21 VAL A 9 11.457 -3.171 7.627 1.00 60.11 H new ATOM 0 HG22 VAL A 9 11.970 -4.868 7.782 1.00 60.11 H new ATOM 0 HG23 VAL A 9 13.189 -3.582 7.619 1.00 60.11 H new ATOM 141 N CYS A 10 12.264 -7.316 4.974 1.00 52.31 N ATOM 142 CA CYS A 10 11.838 -8.659 5.349 1.00 41.33 C ATOM 143 C CYS A 10 13.037 -9.522 5.732 1.00 74.35 C ATOM 144 O CYS A 10 12.901 -10.497 6.470 1.00 24.30 O ATOM 145 CB CYS A 10 11.071 -9.313 4.198 1.00 11.10 C ATOM 146 SG CYS A 10 9.458 -10.009 4.680 1.00 21.25 S ATOM 0 H CYS A 10 12.127 -7.090 3.989 1.00 52.31 H new ATOM 0 HA CYS A 10 11.180 -8.577 6.214 1.00 41.33 H new ATOM 0 HB2 CYS A 10 10.915 -8.573 3.413 1.00 11.10 H new ATOM 0 HB3 CYS A 10 11.684 -10.107 3.771 1.00 11.10 H new ATOM 151 N ALA A 11 14.209 -9.156 5.224 1.00 71.13 N ATOM 152 CA ALA A 11 15.431 -9.895 5.514 1.00 63.13 C ATOM 153 C ALA A 11 15.850 -9.714 6.969 1.00 61.12 C ATOM 154 O ALA A 11 16.747 -10.401 7.456 1.00 31.35 O ATOM 155 CB ALA A 11 16.549 -9.452 4.582 1.00 64.33 C ATOM 0 H ALA A 11 14.338 -8.352 4.610 1.00 71.13 H new ATOM 0 HA ALA A 11 15.233 -10.954 5.349 1.00 63.13 H new ATOM 0 HB1 ALA A 11 17.456 -10.012 4.810 1.00 64.33 H new ATOM 0 HB2 ALA A 11 16.257 -9.639 3.549 1.00 64.33 H new ATOM 0 HB3 ALA A 11 16.736 -8.387 4.719 1.00 64.33 H new ATOM 161 N ALA A 12 15.196 -8.784 7.657 1.00 75.32 N ATOM 162 CA ALA A 12 15.499 -8.514 9.056 1.00 25.15 C ATOM 163 C ALA A 12 15.026 -9.654 9.951 1.00 33.52 C ATOM 164 O ALA A 12 15.328 -9.688 11.144 1.00 0.14 O ATOM 165 CB ALA A 12 14.864 -7.201 9.491 1.00 65.44 C ATOM 0 H ALA A 12 14.452 -8.205 7.267 1.00 75.32 H new ATOM 0 HA ALA A 12 16.581 -8.433 9.157 1.00 25.15 H new ATOM 0 HB1 ALA A 12 15.099 -7.013 10.539 1.00 65.44 H new ATOM 0 HB2 ALA A 12 15.255 -6.388 8.879 1.00 65.44 H new ATOM 0 HB3 ALA A 12 13.783 -7.261 9.367 1.00 65.44 H new ATOM 171 N CYS A 13 14.281 -10.588 9.368 1.00 53.51 N ATOM 172 CA CYS A 13 13.764 -11.730 10.112 1.00 15.50 C ATOM 173 C CYS A 13 14.871 -12.740 10.396 1.00 30.15 C ATOM 174 O CYS A 13 15.112 -13.651 9.605 1.00 62.51 O ATOM 175 CB CYS A 13 12.632 -12.402 9.333 1.00 72.42 C ATOM 176 SG CYS A 13 10.963 -11.892 9.856 1.00 61.21 S ATOM 0 H CYS A 13 14.022 -10.576 8.382 1.00 53.51 H new ATOM 0 HA CYS A 13 13.375 -11.367 11.063 1.00 15.50 H new ATOM 0 HB2 CYS A 13 12.753 -12.179 8.273 1.00 72.42 H new ATOM 0 HB3 CYS A 13 12.721 -13.483 9.443 1.00 72.42 H new ATOM 181 N SER A 14 15.541 -12.572 11.532 1.00 11.40 N ATOM 182 CA SER A 14 16.625 -13.466 11.920 1.00 61.30 C ATOM 183 C SER A 14 16.266 -14.238 13.186 1.00 1.44 C ATOM 184 O SER A 14 16.770 -15.336 13.422 1.00 14.01 O ATOM 185 CB SER A 14 17.915 -12.673 12.140 1.00 32.53 C ATOM 186 OG SER A 14 17.873 -11.962 13.365 1.00 10.20 O ATOM 0 H SER A 14 15.352 -11.825 12.200 1.00 11.40 H new ATOM 0 HA SER A 14 16.780 -14.181 11.112 1.00 61.30 H new ATOM 0 HB2 SER A 14 18.768 -13.352 12.139 1.00 32.53 H new ATOM 0 HB3 SER A 14 18.062 -11.975 11.316 1.00 32.53 H new ATOM 0 HG SER A 14 18.709 -11.465 13.483 1.00 10.20 H new ATOM 192 N VAL A 15 15.391 -13.654 13.999 1.00 4.34 N ATOM 193 CA VAL A 15 14.963 -14.285 15.242 1.00 50.01 C ATOM 194 C VAL A 15 13.819 -15.262 14.996 1.00 60.22 C ATOM 195 O VAL A 15 13.544 -16.131 15.822 1.00 31.14 O ATOM 196 CB VAL A 15 14.515 -13.237 16.278 1.00 33.42 C ATOM 197 CG1 VAL A 15 15.701 -12.410 16.749 1.00 22.55 C ATOM 198 CG2 VAL A 15 13.429 -12.344 15.697 1.00 61.20 C ATOM 0 H VAL A 15 14.965 -12.745 13.819 1.00 4.34 H new ATOM 0 HA VAL A 15 15.823 -14.828 15.634 1.00 50.01 H new ATOM 0 HB VAL A 15 14.101 -13.759 17.141 1.00 33.42 H new ATOM 0 HG11 VAL A 15 15.365 -11.675 17.480 1.00 22.55 H new ATOM 0 HG12 VAL A 15 16.442 -13.065 17.207 1.00 22.55 H new ATOM 0 HG13 VAL A 15 16.147 -11.896 15.898 1.00 22.55 H new ATOM 0 HG21 VAL A 15 13.124 -11.610 16.443 1.00 61.20 H new ATOM 0 HG22 VAL A 15 13.814 -11.829 14.817 1.00 61.20 H new ATOM 0 HG23 VAL A 15 12.570 -12.953 15.415 1.00 61.20 H new ATOM 208 N GLU A 16 13.156 -15.113 13.853 1.00 23.40 N ATOM 209 CA GLU A 16 12.041 -15.984 13.499 1.00 42.44 C ATOM 210 C GLU A 16 12.053 -16.302 12.006 1.00 34.02 C ATOM 211 O GLU A 16 12.684 -15.600 11.215 1.00 71.32 O ATOM 212 CB GLU A 16 10.712 -15.329 13.881 1.00 4.54 C ATOM 213 CG GLU A 16 10.208 -15.733 15.257 1.00 43.15 C ATOM 214 CD GLU A 16 9.994 -17.229 15.383 1.00 45.21 C ATOM 215 OE1 GLU A 16 10.959 -17.939 15.735 1.00 42.01 O ATOM 216 OE2 GLU A 16 8.861 -17.689 15.130 1.00 43.14 O ATOM 0 H GLU A 16 13.371 -14.399 13.158 1.00 23.40 H new ATOM 0 HA GLU A 16 12.151 -16.916 14.053 1.00 42.44 H new ATOM 0 HB2 GLU A 16 10.828 -14.246 13.849 1.00 4.54 H new ATOM 0 HB3 GLU A 16 9.960 -15.591 13.137 1.00 4.54 H new ATOM 0 HG2 GLU A 16 10.923 -15.407 16.012 1.00 43.15 H new ATOM 0 HG3 GLU A 16 9.270 -15.217 15.462 1.00 43.15 H new ATOM 223 N LEU A 17 11.351 -17.365 11.629 1.00 54.21 N ATOM 224 CA LEU A 17 11.279 -17.778 10.232 1.00 44.04 C ATOM 225 C LEU A 17 10.091 -17.127 9.531 1.00 2.21 C ATOM 226 O LEU A 17 10.084 -16.976 8.309 1.00 52.14 O ATOM 227 CB LEU A 17 11.171 -19.301 10.134 1.00 4.34 C ATOM 228 CG LEU A 17 11.807 -19.941 8.900 1.00 22.31 C ATOM 229 CD1 LEU A 17 13.295 -19.632 8.845 1.00 41.44 C ATOM 230 CD2 LEU A 17 11.573 -21.445 8.899 1.00 2.12 C ATOM 0 H LEU A 17 10.824 -17.956 12.271 1.00 54.21 H new ATOM 0 HA LEU A 17 12.193 -17.452 9.736 1.00 44.04 H new ATOM 0 HB2 LEU A 17 11.631 -19.736 11.022 1.00 4.34 H new ATOM 0 HB3 LEU A 17 10.116 -19.573 10.156 1.00 4.34 H new ATOM 0 HG LEU A 17 11.336 -19.519 8.012 1.00 22.31 H new ATOM 0 HD11 LEU A 17 13.730 -20.096 7.960 1.00 41.44 H new ATOM 0 HD12 LEU A 17 13.441 -18.553 8.798 1.00 41.44 H new ATOM 0 HD13 LEU A 17 13.782 -20.026 9.737 1.00 41.44 H new ATOM 0 HD21 LEU A 17 12.032 -21.884 8.013 1.00 2.12 H new ATOM 0 HD22 LEU A 17 12.017 -21.883 9.793 1.00 2.12 H new ATOM 0 HD23 LEU A 17 10.502 -21.647 8.890 1.00 2.12 H new ATOM 242 N LEU A 18 9.089 -16.741 10.313 1.00 1.21 N ATOM 243 CA LEU A 18 7.896 -16.103 9.768 1.00 15.24 C ATOM 244 C LEU A 18 8.264 -14.876 8.940 1.00 74.20 C ATOM 245 O LEU A 18 7.871 -14.758 7.780 1.00 10.22 O ATOM 246 CB LEU A 18 6.946 -15.703 10.899 1.00 1.41 C ATOM 247 CG LEU A 18 6.210 -16.848 11.594 1.00 31.35 C ATOM 248 CD1 LEU A 18 5.648 -16.389 12.931 1.00 40.52 C ATOM 249 CD2 LEU A 18 5.100 -17.387 10.704 1.00 32.20 C ATOM 0 H LEU A 18 9.079 -16.859 11.326 1.00 1.21 H new ATOM 0 HA LEU A 18 7.396 -16.820 9.117 1.00 15.24 H new ATOM 0 HB2 LEU A 18 7.517 -15.156 11.650 1.00 1.41 H new ATOM 0 HB3 LEU A 18 6.205 -15.013 10.497 1.00 1.41 H new ATOM 0 HG LEU A 18 6.922 -17.652 11.780 1.00 31.35 H new ATOM 0 HD11 LEU A 18 5.128 -17.218 13.411 1.00 40.52 H new ATOM 0 HD12 LEU A 18 6.463 -16.052 13.572 1.00 40.52 H new ATOM 0 HD13 LEU A 18 4.950 -15.567 12.770 1.00 40.52 H new ATOM 0 HD21 LEU A 18 4.587 -18.202 11.215 1.00 32.20 H new ATOM 0 HD22 LEU A 18 4.389 -16.590 10.486 1.00 32.20 H new ATOM 0 HD23 LEU A 18 5.528 -17.756 9.772 1.00 32.20 H new HETATM 261 N DSG A 19 9.022 -13.967 9.544 1.00 40.35 N HETATM 262 CA DSG A 19 9.446 -12.750 8.860 1.00 11.14 C HETATM 263 C DSG A 19 10.201 -13.081 7.577 1.00 23.41 C HETATM 264 O DSG A 19 10.149 -12.331 6.601 1.00 24.25 O HETATM 265 CB DSG A 19 8.235 -11.872 8.540 1.00 14.31 C HETATM 266 CG DSG A 19 7.324 -11.684 9.738 1.00 52.40 C HETATM 267 OD1 DSG A 19 6.624 -12.608 10.151 1.00 72.33 O HETATM 268 ND2 DSG A 19 7.330 -10.482 10.302 1.00 14.44 N HETATM 0 HD22 DSG A 19 6.738 -10.295 11.111 1.00 14.44 H new HETATM 0 HD21 DSG A 19 7.927 -9.745 9.926 1.00 14.44 H new HETATM 0 HB3 DSG A 19 8.578 -10.898 8.191 1.00 14.31 H new HETATM 0 HB2 DSG A 19 7.669 -12.321 7.724 1.00 14.31 H new ATOM 274 N LEU A 20 10.903 -14.209 7.585 1.00 22.20 N ATOM 275 CA LEU A 20 11.671 -14.641 6.422 1.00 74.01 C ATOM 276 C LEU A 20 10.775 -14.764 5.194 1.00 74.54 C ATOM 277 O LEU A 20 11.245 -14.690 4.059 1.00 44.34 O ATOM 278 CB LEU A 20 12.354 -15.980 6.705 1.00 11.15 C ATOM 279 CG LEU A 20 13.554 -16.321 5.822 1.00 61.43 C ATOM 280 CD1 LEU A 20 14.844 -15.834 6.462 1.00 24.01 C ATOM 281 CD2 LEU A 20 13.617 -17.820 5.564 1.00 43.11 C ATOM 0 H LEU A 20 10.956 -14.841 8.384 1.00 22.20 H new ATOM 0 HA LEU A 20 12.433 -13.888 6.220 1.00 74.01 H new ATOM 0 HB2 LEU A 20 12.680 -15.986 7.745 1.00 11.15 H new ATOM 0 HB3 LEU A 20 11.613 -16.773 6.599 1.00 11.15 H new ATOM 0 HG LEU A 20 13.433 -15.812 4.866 1.00 61.43 H new ATOM 0 HD11 LEU A 20 15.687 -16.086 5.819 1.00 24.01 H new ATOM 0 HD12 LEU A 20 14.799 -14.753 6.594 1.00 24.01 H new ATOM 0 HD13 LEU A 20 14.972 -16.313 7.432 1.00 24.01 H new ATOM 0 HD21 LEU A 20 14.477 -18.045 4.934 1.00 43.11 H new ATOM 0 HD22 LEU A 20 13.714 -18.349 6.512 1.00 43.11 H new ATOM 0 HD23 LEU A 20 12.705 -18.141 5.061 1.00 43.11 H new ATOM 293 N VAL A 21 9.480 -14.952 5.428 1.00 33.14 N ATOM 294 CA VAL A 21 8.517 -15.082 4.342 1.00 73.44 C ATOM 295 C VAL A 21 8.475 -13.818 3.490 1.00 35.42 C ATOM 296 O VAL A 21 8.126 -13.862 2.310 1.00 71.12 O ATOM 297 CB VAL A 21 7.102 -15.375 4.877 1.00 44.01 C ATOM 298 CG1 VAL A 21 6.109 -15.484 3.730 1.00 62.50 C ATOM 299 CG2 VAL A 21 7.103 -16.644 5.716 1.00 53.02 C ATOM 0 H VAL A 21 9.074 -15.018 6.361 1.00 33.14 H new ATOM 0 HA VAL A 21 8.845 -15.920 3.727 1.00 73.44 H new ATOM 0 HB VAL A 21 6.794 -14.546 5.514 1.00 44.01 H new ATOM 0 HG11 VAL A 21 5.115 -15.691 4.127 1.00 62.50 H new ATOM 0 HG12 VAL A 21 6.090 -14.546 3.175 1.00 62.50 H new ATOM 0 HG13 VAL A 21 6.409 -16.293 3.064 1.00 62.50 H new ATOM 0 HG21 VAL A 21 6.096 -16.836 6.086 1.00 53.02 H new ATOM 0 HG22 VAL A 21 7.431 -17.484 5.104 1.00 53.02 H new ATOM 0 HG23 VAL A 21 7.782 -16.522 6.560 1.00 53.02 H new HETATM 309 N 2TL A 22 8.833 -12.691 4.096 1.00 13.35 N HETATM 310 CA 2TL A 22 8.838 -11.414 3.394 1.00 13.32 C HETATM 311 CB 2TL A 22 7.451 -11.090 2.806 1.00 21.44 C HETATM 312 OG1 2TL A 22 7.467 -9.747 2.312 1.00 54.25 O HETATM 313 CG2 2TL A 22 6.372 -11.204 3.872 1.00 13.53 C HETATM 314 C 2TL A 22 9.867 -11.408 2.270 1.00 24.32 C HETATM 315 O 2TL A 22 9.732 -10.670 1.295 1.00 74.41 O HETATM 0 HG23 2TL A 22 6.357 -12.220 4.267 1.00 13.53 H new HETATM 0 HG22 2TL A 22 6.583 -10.503 4.680 1.00 13.53 H new HETATM 0 HG21 2TL A 22 5.402 -10.971 3.434 1.00 13.53 H new HETATM 0 HG1 2TL A 22 8.187 -9.649 1.654 1.00 54.25 H new HETATM 0 HB 2TL A 22 7.232 -11.798 2.007 1.00 21.44 H new ATOM 322 N ALA A 23 10.898 -12.236 2.414 1.00 54.52 N ATOM 323 CA ALA A 23 11.950 -12.327 1.409 1.00 11.43 C ATOM 324 C ALA A 23 11.368 -12.605 0.028 1.00 55.12 C ATOM 325 O ALA A 23 11.959 -12.245 -0.989 1.00 41.15 O ATOM 326 CB ALA A 23 12.951 -13.408 1.790 1.00 53.31 C ATOM 0 H ALA A 23 11.026 -12.852 3.216 1.00 54.52 H new ATOM 0 HA ALA A 23 12.465 -11.367 1.370 1.00 11.43 H new ATOM 0 HB1 ALA A 23 13.731 -13.465 1.031 1.00 53.31 H new ATOM 0 HB2 ALA A 23 13.399 -13.166 2.754 1.00 53.31 H new ATOM 0 HB3 ALA A 23 12.441 -14.369 1.859 1.00 53.31 H new ATOM 332 N ALA A 24 10.205 -13.248 -0.001 1.00 20.44 N ATOM 333 CA ALA A 24 9.542 -13.574 -1.257 1.00 44.44 C ATOM 334 C ALA A 24 9.370 -12.331 -2.125 1.00 23.32 C ATOM 335 O ALA A 24 9.371 -12.414 -3.354 1.00 11.44 O ATOM 336 CB ALA A 24 8.193 -14.224 -0.990 1.00 1.11 C ATOM 0 H ALA A 24 9.702 -13.554 0.832 1.00 20.44 H new ATOM 0 HA ALA A 24 10.171 -14.280 -1.799 1.00 44.44 H new ATOM 0 HB1 ALA A 24 7.710 -14.462 -1.938 1.00 1.11 H new ATOM 0 HB2 ALA A 24 8.337 -15.140 -0.417 1.00 1.11 H new ATOM 0 HB3 ALA A 24 7.564 -13.537 -0.424 1.00 1.11 H new HETATM 342 N 2TL A 25 9.222 -11.179 -1.478 1.00 22.20 N HETATM 343 CA 2TL A 25 9.049 -9.920 -2.190 1.00 44.52 C HETATM 344 CB 2TL A 25 7.836 -9.972 -3.137 1.00 53.52 C HETATM 345 OG1 2TL A 25 7.581 -8.650 -3.626 1.00 15.11 O HETATM 346 CG2 2TL A 25 6.598 -10.466 -2.404 1.00 30.10 C HETATM 347 C 2TL A 25 10.294 -9.569 -2.997 1.00 4.31 C HETATM 348 O 2TL A 25 10.207 -8.932 -4.046 1.00 62.31 O HETATM 0 HG23 2TL A 25 6.781 -11.467 -2.014 1.00 30.10 H new HETATM 0 HG22 2TL A 25 6.370 -9.791 -1.579 1.00 30.10 H new HETATM 0 HG21 2TL A 25 5.754 -10.494 -3.093 1.00 30.10 H new HETATM 0 HG1 2TL A 25 8.402 -8.281 -4.014 1.00 15.11 H new HETATM 0 HB 2TL A 25 8.057 -10.657 -3.956 1.00 53.52 H new ATOM 355 N GLY A 26 11.454 -9.988 -2.499 1.00 41.23 N ATOM 356 CA GLY A 26 12.701 -9.707 -3.187 1.00 31.31 C ATOM 357 C GLY A 26 12.720 -10.256 -4.600 1.00 12.41 C ATOM 358 O GLY A 26 13.501 -9.805 -5.437 1.00 64.41 O ATOM 0 H GLY A 26 11.552 -10.517 -1.632 1.00 41.23 H new ATOM 0 HA2 GLY A 26 12.861 -8.629 -3.217 1.00 31.31 H new ATOM 0 HA3 GLY A 26 13.529 -10.136 -2.622 1.00 31.31 H new ATOM 362 N ALA A 27 11.858 -11.232 -4.866 1.00 1.22 N ATOM 363 CA ALA A 27 11.779 -11.842 -6.187 1.00 52.12 C ATOM 364 C ALA A 27 11.493 -10.795 -7.259 1.00 34.42 C ATOM 365 O ALA A 27 11.815 -10.989 -8.431 1.00 1.02 O ATOM 366 CB ALA A 27 10.710 -12.925 -6.205 1.00 50.43 C ATOM 0 H ALA A 27 11.205 -11.617 -4.184 1.00 1.22 H new ATOM 0 HA ALA A 27 12.745 -12.296 -6.409 1.00 52.12 H new ATOM 0 HB1 ALA A 27 10.662 -13.372 -7.198 1.00 50.43 H new ATOM 0 HB2 ALA A 27 10.958 -13.693 -5.473 1.00 50.43 H new ATOM 0 HB3 ALA A 27 9.743 -12.486 -5.957 1.00 50.43 H new HETATM 372 N DSN A 28 10.885 -9.687 -6.849 1.00 54.42 N HETATM 373 CA DSN A 28 10.558 -8.608 -7.774 1.00 54.22 C HETATM 374 C DSN A 28 11.819 -8.050 -8.426 1.00 62.00 C HETATM 375 O DSN A 28 11.797 -7.613 -9.577 1.00 50.31 O HETATM 376 CB DSN A 28 9.591 -9.106 -8.851 1.00 3.14 C HETATM 377 OG DSN A 28 9.075 -8.027 -9.611 1.00 60.30 O HETATM 0 HG DSN A 28 9.816 -7.486 -9.956 1.00 60.30 H new HETATM 0 HB3 DSN A 28 10.105 -9.806 -9.510 1.00 3.14 H new HETATM 0 HB2 DSN A 28 8.771 -9.651 -8.384 1.00 3.14 H new ATOM 382 N THR A 29 12.920 -8.069 -7.681 1.00 44.53 N ATOM 383 CA THR A 29 14.192 -7.564 -8.184 1.00 71.44 C ATOM 384 C THR A 29 14.854 -8.574 -9.115 1.00 50.23 C ATOM 385 O THR A 29 15.649 -8.206 -9.980 1.00 72.40 O ATOM 386 CB THR A 29 15.160 -7.233 -7.033 1.00 60.10 C ATOM 387 OG1 THR A 29 15.654 -8.442 -6.445 1.00 50.21 O ATOM 388 CG2 THR A 29 14.469 -6.392 -5.970 1.00 43.34 C ATOM 0 H THR A 29 12.956 -8.429 -6.727 1.00 44.53 H new ATOM 0 HA THR A 29 13.973 -6.651 -8.738 1.00 71.44 H new ATOM 0 HB THR A 29 15.993 -6.661 -7.442 1.00 60.10 H new ATOM 0 HG1 THR A 29 14.915 -8.923 -6.017 1.00 50.21 H new ATOM 0 HG21 THR A 29 15.172 -6.171 -5.167 1.00 43.34 H new ATOM 0 HG22 THR A 29 14.120 -5.460 -6.414 1.00 43.34 H new ATOM 0 HG23 THR A 29 13.619 -6.942 -5.566 1.00 43.34 H new ATOM 396 N ALA A 30 14.521 -9.847 -8.933 1.00 34.30 N ATOM 397 CA ALA A 30 15.081 -10.909 -9.759 1.00 21.41 C ATOM 398 C ALA A 30 14.304 -11.060 -11.062 1.00 53.31 C ATOM 399 O ALA A 30 14.860 -11.459 -12.085 1.00 53.12 O ATOM 400 CB ALA A 30 15.091 -12.224 -8.993 1.00 74.21 C ATOM 0 H ALA A 30 13.866 -10.168 -8.220 1.00 34.30 H new ATOM 0 HA ALA A 30 16.107 -10.638 -10.008 1.00 21.41 H new ATOM 0 HB1 ALA A 30 15.512 -13.008 -9.622 1.00 74.21 H new ATOM 0 HB2 ALA A 30 15.697 -12.116 -8.093 1.00 74.21 H new ATOM 0 HB3 ALA A 30 14.071 -12.490 -8.714 1.00 74.21 H new ATOM 406 N SER A 31 13.015 -10.738 -11.017 1.00 73.14 N ATOM 407 CA SER A 31 12.160 -10.842 -12.194 1.00 53.10 C ATOM 408 C SER A 31 12.279 -9.594 -13.064 1.00 61.20 C ATOM 409 O SER A 31 12.924 -8.619 -12.682 1.00 53.13 O ATOM 410 CB SER A 31 10.703 -11.048 -11.775 1.00 52.03 C ATOM 411 OG SER A 31 9.961 -11.680 -12.804 1.00 52.53 O ATOM 0 H SER A 31 12.540 -10.403 -10.179 1.00 73.14 H new ATOM 0 HA SER A 31 12.489 -11.703 -12.777 1.00 53.10 H new ATOM 0 HB2 SER A 31 10.664 -11.654 -10.870 1.00 52.03 H new ATOM 0 HB3 SER A 31 10.251 -10.086 -11.535 1.00 52.03 H new ATOM 0 HG SER A 31 9.034 -11.802 -12.511 1.00 52.53 H new TER 417 SER A 31