USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 180 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 SER N :NH3+ -120:sc= 0.126 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0501 USER MOD Single : A 4 SER OG : rot -70:sc= 1.53 USER MOD Single : A 19 GLN : amide:sc= -0.367 X(o=-0.37,f=-0.35) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 40:sc= 0.0227 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.170 -4.809 8.371 1.00 44.13 N ATOM 2 CA SER A 1 -4.395 -4.618 7.120 1.00 31.41 C ATOM 3 C SER A 1 -4.592 -3.181 6.602 1.00 62.22 C ATOM 4 O SER A 1 -5.267 -2.370 7.254 1.00 31.24 O ATOM 5 CB SER A 1 -4.844 -5.662 6.066 1.00 71.20 C ATOM 6 OG SER A 1 -4.054 -5.608 4.881 1.00 61.40 O ATOM 0 H1 SER A 1 -4.523 -5.061 9.145 1.00 44.13 H new ATOM 0 H2 SER A 1 -5.668 -3.927 8.609 1.00 44.13 H new ATOM 0 H3 SER A 1 -5.863 -5.573 8.237 1.00 44.13 H new ATOM 0 HA SER A 1 -3.333 -4.766 7.316 1.00 31.41 H new ATOM 0 HB2 SER A 1 -4.780 -6.661 6.497 1.00 71.20 H new ATOM 0 HB3 SER A 1 -5.890 -5.491 5.811 1.00 71.20 H new ATOM 0 HG SER A 1 -4.371 -6.284 4.246 1.00 61.40 H new ATOM 14 N CYS A 2 -4.009 -2.869 5.432 1.00 1.50 N ATOM 15 CA CYS A 2 -4.162 -1.555 4.782 1.00 1.23 C ATOM 16 C CYS A 2 -5.580 -1.402 4.195 1.00 44.40 C ATOM 17 O CYS A 2 -6.353 -2.367 4.123 1.00 62.34 O ATOM 18 CB CYS A 2 -3.097 -1.385 3.667 1.00 44.02 C ATOM 19 SG CYS A 2 -2.666 0.334 3.256 1.00 22.10 S ATOM 0 H CYS A 2 -3.420 -3.518 4.911 1.00 1.50 H new ATOM 0 HA CYS A 2 -4.015 -0.778 5.532 1.00 1.23 H new ATOM 0 HB2 CYS A 2 -2.190 -1.906 3.972 1.00 44.02 H new ATOM 0 HB3 CYS A 2 -3.459 -1.877 2.764 1.00 44.02 H new ATOM 24 N GLY A 3 -5.897 -0.186 3.763 1.00 62.42 N ATOM 25 CA GLY A 3 -7.167 0.115 3.109 1.00 3.11 C ATOM 26 C GLY A 3 -7.106 -0.043 1.598 1.00 24.55 C ATOM 27 O GLY A 3 -8.114 0.181 0.920 1.00 73.33 O ATOM 0 H GLY A 3 -5.280 0.621 3.856 1.00 62.42 H new ATOM 0 HA2 GLY A 3 -7.940 -0.543 3.507 1.00 3.11 H new ATOM 0 HA3 GLY A 3 -7.462 1.136 3.351 1.00 3.11 H new ATOM 31 N SER A 4 -5.902 -0.418 1.082 1.00 73.42 N ATOM 32 CA SER A 4 -5.515 -0.254 -0.339 1.00 45.20 C ATOM 33 C SER A 4 -5.468 1.255 -0.674 1.00 0.13 C ATOM 34 O SER A 4 -5.453 1.655 -1.846 1.00 3.11 O ATOM 35 CB SER A 4 -6.465 -1.020 -1.292 1.00 62.45 C ATOM 36 OG SER A 4 -6.632 -2.363 -0.886 1.00 33.41 O ATOM 0 H SER A 4 -5.170 -0.846 1.650 1.00 73.42 H new ATOM 0 HA SER A 4 -4.526 -0.688 -0.488 1.00 45.20 H new ATOM 0 HB2 SER A 4 -7.435 -0.523 -1.318 1.00 62.45 H new ATOM 0 HB3 SER A 4 -6.066 -0.992 -2.306 1.00 62.45 H new ATOM 0 HG SER A 4 -5.800 -2.858 -1.042 1.00 33.41 H new ATOM 42 N GLU A 5 -5.382 2.066 0.401 1.00 71.51 N ATOM 43 CA GLU A 5 -5.632 3.512 0.358 1.00 50.41 C ATOM 44 C GLU A 5 -4.454 4.192 -0.311 1.00 43.00 C ATOM 45 O GLU A 5 -4.599 4.973 -1.256 1.00 23.33 O ATOM 46 CB GLU A 5 -5.836 4.040 1.812 1.00 70.04 C ATOM 47 CG GLU A 5 -6.465 5.444 1.928 1.00 4.30 C ATOM 48 CD GLU A 5 -7.946 5.468 1.505 1.00 24.31 C ATOM 49 OE1 GLU A 5 -8.794 4.957 2.266 1.00 73.01 O ATOM 50 OE2 GLU A 5 -8.270 5.972 0.412 1.00 1.33 O ATOM 0 H GLU A 5 -5.134 1.726 1.330 1.00 71.51 H new ATOM 0 HA GLU A 5 -6.533 3.730 -0.215 1.00 50.41 H new ATOM 0 HB2 GLU A 5 -6.467 3.333 2.351 1.00 70.04 H new ATOM 0 HB3 GLU A 5 -4.869 4.052 2.314 1.00 70.04 H new ATOM 0 HG2 GLU A 5 -6.380 5.792 2.957 1.00 4.30 H new ATOM 0 HG3 GLU A 5 -5.903 6.142 1.308 1.00 4.30 H new ATOM 57 N CYS A 6 -3.278 3.839 0.189 1.00 55.51 N ATOM 58 CA CYS A 6 -2.005 4.307 -0.322 1.00 34.10 C ATOM 59 C CYS A 6 -1.286 3.194 -1.104 1.00 11.53 C ATOM 60 O CYS A 6 -0.108 2.893 -0.878 1.00 73.31 O ATOM 61 CB CYS A 6 -1.187 4.825 0.846 1.00 43.42 C ATOM 62 SG CYS A 6 -1.774 6.424 1.503 1.00 44.32 S ATOM 0 H CYS A 6 -3.185 3.203 0.981 1.00 55.51 H new ATOM 0 HA CYS A 6 -2.153 5.121 -1.031 1.00 34.10 H new ATOM 0 HB2 CYS A 6 -1.204 4.085 1.646 1.00 43.42 H new ATOM 0 HB3 CYS A 6 -0.149 4.931 0.532 1.00 43.42 H new ATOM 67 N ALA A 7 -2.043 2.599 -2.027 1.00 62.21 N ATOM 68 CA ALA A 7 -1.529 1.716 -3.083 1.00 41.53 C ATOM 69 C ALA A 7 -1.119 2.442 -4.428 1.00 32.15 C ATOM 70 O ALA A 7 -0.233 1.919 -5.112 1.00 30.12 O ATOM 71 CB ALA A 7 -2.583 0.642 -3.379 1.00 73.02 C ATOM 0 H ALA A 7 -3.055 2.719 -2.065 1.00 62.21 H new ATOM 0 HA ALA A 7 -0.604 1.288 -2.697 1.00 41.53 H new ATOM 0 HB1 ALA A 7 -2.216 -0.022 -4.162 1.00 73.02 H new ATOM 0 HB2 ALA A 7 -2.778 0.065 -2.475 1.00 73.02 H new ATOM 0 HB3 ALA A 7 -3.505 1.119 -3.711 1.00 73.02 H new ATOM 77 N PRO A 8 -1.708 3.652 -4.839 1.00 52.20 N ATOM 78 CA PRO A 8 -1.649 4.147 -6.255 1.00 32.44 C ATOM 79 C PRO A 8 -0.232 4.475 -6.751 1.00 12.22 C ATOM 80 O PRO A 8 0.184 4.015 -7.819 1.00 51.33 O ATOM 81 CB PRO A 8 -2.512 5.447 -6.233 1.00 21.25 C ATOM 82 CG PRO A 8 -3.290 5.378 -4.955 1.00 31.11 C ATOM 83 CD PRO A 8 -2.380 4.673 -3.993 1.00 55.52 C ATOM 0 HA PRO A 8 -2.004 3.375 -6.938 1.00 32.44 H new ATOM 0 HB2 PRO A 8 -1.884 6.337 -6.265 1.00 21.25 H new ATOM 0 HB3 PRO A 8 -3.176 5.494 -7.096 1.00 21.25 H new ATOM 0 HG2 PRO A 8 -3.551 6.374 -4.596 1.00 31.11 H new ATOM 0 HG3 PRO A 8 -4.224 4.832 -5.089 1.00 31.11 H new ATOM 0 HD2 PRO A 8 -1.661 5.359 -3.544 1.00 55.52 H new ATOM 0 HD3 PRO A 8 -2.937 4.214 -3.176 1.00 55.52 H new ATOM 91 N GLU A 9 0.486 5.273 -5.952 1.00 14.34 N ATOM 92 CA GLU A 9 1.738 5.905 -6.351 1.00 53.40 C ATOM 93 C GLU A 9 2.901 4.886 -6.440 1.00 35.22 C ATOM 94 O GLU A 9 2.825 3.807 -5.850 1.00 2.43 O ATOM 95 CB GLU A 9 2.071 7.022 -5.325 1.00 15.54 C ATOM 96 CG GLU A 9 1.046 8.181 -5.260 1.00 12.02 C ATOM 97 CD GLU A 9 0.920 8.961 -6.582 1.00 52.23 C ATOM 98 OE1 GLU A 9 0.089 8.589 -7.443 1.00 32.44 O ATOM 99 OE2 GLU A 9 1.651 9.962 -6.770 1.00 72.11 O ATOM 0 H GLU A 9 0.205 5.498 -4.998 1.00 14.34 H new ATOM 0 HA GLU A 9 1.617 6.328 -7.348 1.00 53.40 H new ATOM 0 HB2 GLU A 9 2.151 6.573 -4.335 1.00 15.54 H new ATOM 0 HB3 GLU A 9 3.050 7.436 -5.567 1.00 15.54 H new ATOM 0 HG2 GLU A 9 0.070 7.778 -4.990 1.00 12.02 H new ATOM 0 HG3 GLU A 9 1.337 8.870 -4.467 1.00 12.02 H new ATOM 106 N PRO A 10 3.992 5.213 -7.203 1.00 12.25 N ATOM 107 CA PRO A 10 5.291 4.496 -7.087 1.00 62.04 C ATOM 108 C PRO A 10 5.910 4.713 -5.685 1.00 30.11 C ATOM 109 O PRO A 10 6.561 3.829 -5.121 1.00 43.22 O ATOM 110 CB PRO A 10 6.154 5.134 -8.210 1.00 13.14 C ATOM 111 CG PRO A 10 5.513 6.465 -8.480 1.00 12.21 C ATOM 112 CD PRO A 10 4.035 6.261 -8.261 1.00 22.24 C ATOM 0 HA PRO A 10 5.204 3.415 -7.197 1.00 62.04 H new ATOM 0 HB2 PRO A 10 7.190 5.251 -7.893 1.00 13.14 H new ATOM 0 HB3 PRO A 10 6.162 4.511 -9.104 1.00 13.14 H new ATOM 0 HG2 PRO A 10 5.905 7.231 -7.811 1.00 12.21 H new ATOM 0 HG3 PRO A 10 5.715 6.797 -9.498 1.00 12.21 H new ATOM 0 HD2 PRO A 10 3.545 7.180 -7.939 1.00 22.24 H new ATOM 0 HD3 PRO A 10 3.534 5.935 -9.172 1.00 22.24 H new ATOM 120 N ASP A 11 5.653 5.906 -5.132 1.00 23.13 N ATOM 121 CA ASP A 11 6.057 6.312 -3.774 1.00 12.40 C ATOM 122 C ASP A 11 4.902 6.079 -2.777 1.00 21.15 C ATOM 123 O ASP A 11 4.764 6.800 -1.781 1.00 62.53 O ATOM 124 CB ASP A 11 6.502 7.798 -3.793 1.00 3.14 C ATOM 125 CG ASP A 11 5.433 8.740 -4.386 1.00 60.14 C ATOM 126 OD1 ASP A 11 5.284 8.774 -5.628 1.00 2.12 O ATOM 127 OD2 ASP A 11 4.725 9.428 -3.623 1.00 3.21 O ATOM 0 H ASP A 11 5.144 6.637 -5.629 1.00 23.13 H new ATOM 0 HA ASP A 11 6.899 5.703 -3.445 1.00 12.40 H new ATOM 0 HB2 ASP A 11 6.734 8.115 -2.776 1.00 3.14 H new ATOM 0 HB3 ASP A 11 7.421 7.889 -4.373 1.00 3.14 H new ATOM 132 N CYS A 12 4.108 5.022 -3.053 1.00 1.35 N ATOM 133 CA CYS A 12 3.044 4.497 -2.172 1.00 45.31 C ATOM 134 C CYS A 12 3.544 4.275 -0.729 1.00 34.45 C ATOM 135 O CYS A 12 2.775 4.415 0.215 1.00 53.00 O ATOM 136 CB CYS A 12 2.548 3.163 -2.759 1.00 31.23 C ATOM 137 SG CYS A 12 3.859 2.218 -3.608 1.00 11.21 S ATOM 0 H CYS A 12 4.193 4.495 -3.922 1.00 1.35 H new ATOM 0 HA CYS A 12 2.238 5.229 -2.125 1.00 45.31 H new ATOM 0 HB2 CYS A 12 2.131 2.553 -1.957 1.00 31.23 H new ATOM 0 HB3 CYS A 12 1.739 3.361 -3.462 1.00 31.23 H new ATOM 142 N TRP A 13 4.842 3.912 -0.595 1.00 4.20 N ATOM 143 CA TRP A 13 5.528 3.722 0.687 1.00 34.33 C ATOM 144 C TRP A 13 5.361 4.942 1.617 1.00 51.54 C ATOM 145 O TRP A 13 5.100 4.805 2.818 1.00 31.35 O ATOM 146 CB TRP A 13 7.035 3.496 0.442 1.00 3.25 C ATOM 147 CG TRP A 13 7.382 2.354 -0.470 1.00 30.15 C ATOM 148 CD1 TRP A 13 7.625 2.406 -1.801 1.00 53.21 C ATOM 149 CD2 TRP A 13 7.542 0.993 -0.088 1.00 11.42 C ATOM 150 NE1 TRP A 13 7.936 1.156 -2.275 1.00 32.44 N ATOM 151 CE2 TRP A 13 7.888 0.269 -1.232 1.00 31.22 C ATOM 152 CE3 TRP A 13 7.419 0.338 1.125 1.00 43.55 C ATOM 153 CZ2 TRP A 13 8.127 -1.100 -1.197 1.00 4.21 C ATOM 154 CZ3 TRP A 13 7.650 -1.022 1.173 1.00 23.54 C ATOM 155 CH2 TRP A 13 8.000 -1.730 0.013 1.00 33.03 C ATOM 0 H TRP A 13 5.447 3.742 -1.398 1.00 4.20 H new ATOM 0 HA TRP A 13 5.079 2.854 1.170 1.00 34.33 H new ATOM 0 HB2 TRP A 13 7.458 4.410 0.026 1.00 3.25 H new ATOM 0 HB3 TRP A 13 7.520 3.329 1.404 1.00 3.25 H new ATOM 0 HD1 TRP A 13 7.581 3.302 -2.403 1.00 53.21 H new ATOM 0 HE1 TRP A 13 8.165 0.926 -3.242 1.00 32.44 H new ATOM 0 HE3 TRP A 13 7.147 0.881 2.018 1.00 43.55 H new ATOM 0 HZ2 TRP A 13 8.402 -1.645 -2.088 1.00 4.21 H new ATOM 0 HZ3 TRP A 13 7.560 -1.547 2.113 1.00 23.54 H new ATOM 0 HH2 TRP A 13 8.173 -2.794 0.075 1.00 33.03 H new ATOM 166 N GLY A 14 5.452 6.129 1.006 1.00 62.43 N ATOM 167 CA GLY A 14 5.429 7.419 1.726 1.00 4.15 C ATOM 168 C GLY A 14 4.004 7.929 1.889 1.00 24.12 C ATOM 169 O GLY A 14 3.696 9.098 1.627 1.00 43.22 O ATOM 0 H GLY A 14 5.544 6.228 -0.005 1.00 62.43 H new ATOM 0 HA2 GLY A 14 5.891 7.300 2.706 1.00 4.15 H new ATOM 0 HA3 GLY A 14 6.022 8.154 1.181 1.00 4.15 H new ATOM 173 N CYS A 15 3.149 7.007 2.339 1.00 23.42 N ATOM 174 CA CYS A 15 1.697 7.155 2.372 1.00 32.11 C ATOM 175 C CYS A 15 1.113 5.985 3.174 1.00 55.34 C ATOM 176 O CYS A 15 0.249 6.149 4.020 1.00 71.15 O ATOM 177 CB CYS A 15 1.151 7.091 0.926 1.00 33.23 C ATOM 178 SG CYS A 15 -0.516 7.796 0.681 1.00 13.21 S ATOM 0 H CYS A 15 3.462 6.107 2.702 1.00 23.42 H new ATOM 0 HA CYS A 15 1.423 8.106 2.828 1.00 32.11 H new ATOM 0 HB2 CYS A 15 1.847 7.614 0.270 1.00 33.23 H new ATOM 0 HB3 CYS A 15 1.136 6.048 0.608 1.00 33.23 H new ATOM 183 N CYS A 16 1.616 4.790 2.841 1.00 23.01 N ATOM 184 CA CYS A 16 1.099 3.501 3.308 1.00 24.45 C ATOM 185 C CYS A 16 1.577 3.185 4.720 1.00 65.23 C ATOM 186 O CYS A 16 0.773 2.845 5.570 1.00 72.32 O ATOM 187 CB CYS A 16 1.548 2.433 2.302 1.00 51.22 C ATOM 188 SG CYS A 16 1.086 0.716 2.711 1.00 73.14 S ATOM 0 H CYS A 16 2.419 4.692 2.220 1.00 23.01 H new ATOM 0 HA CYS A 16 0.011 3.528 3.362 1.00 24.45 H new ATOM 0 HB2 CYS A 16 1.129 2.680 1.327 1.00 51.22 H new ATOM 0 HB3 CYS A 16 2.632 2.485 2.205 1.00 51.22 H new ATOM 193 N LEU A 17 2.879 3.367 4.989 1.00 13.45 N ATOM 194 CA LEU A 17 3.484 2.963 6.286 1.00 71.31 C ATOM 195 C LEU A 17 3.168 3.917 7.468 1.00 34.24 C ATOM 196 O LEU A 17 3.829 3.843 8.508 1.00 63.43 O ATOM 197 CB LEU A 17 5.009 2.759 6.144 1.00 43.42 C ATOM 198 CG LEU A 17 5.436 1.532 5.283 1.00 61.41 C ATOM 199 CD1 LEU A 17 5.478 1.853 3.790 1.00 75.03 C ATOM 200 CD2 LEU A 17 6.764 0.956 5.753 1.00 65.30 C ATOM 0 H LEU A 17 3.538 3.789 4.335 1.00 13.45 H new ATOM 0 HA LEU A 17 3.011 2.015 6.540 1.00 71.31 H new ATOM 0 HB2 LEU A 17 5.441 3.659 5.705 1.00 43.42 H new ATOM 0 HB3 LEU A 17 5.440 2.652 7.140 1.00 43.42 H new ATOM 0 HG LEU A 17 4.667 0.772 5.425 1.00 61.41 H new ATOM 0 HD11 LEU A 17 5.781 0.965 3.235 1.00 75.03 H new ATOM 0 HD12 LEU A 17 4.489 2.169 3.458 1.00 75.03 H new ATOM 0 HD13 LEU A 17 6.194 2.655 3.610 1.00 75.03 H new ATOM 0 HD21 LEU A 17 7.031 0.102 5.130 1.00 65.30 H new ATOM 0 HD22 LEU A 17 7.539 1.718 5.675 1.00 65.30 H new ATOM 0 HD23 LEU A 17 6.674 0.634 6.791 1.00 65.30 H new ATOM 212 N VAL A 18 2.168 4.797 7.323 1.00 23.23 N ATOM 213 CA VAL A 18 1.615 5.570 8.468 1.00 10.20 C ATOM 214 C VAL A 18 0.341 4.870 9.005 1.00 55.31 C ATOM 215 O VAL A 18 -0.136 5.150 10.114 1.00 24.03 O ATOM 216 CB VAL A 18 1.312 7.070 8.067 1.00 64.33 C ATOM 217 CG1 VAL A 18 0.296 7.160 6.916 1.00 22.11 C ATOM 218 CG2 VAL A 18 0.850 7.916 9.278 1.00 34.22 C ATOM 0 H VAL A 18 1.719 4.998 6.430 1.00 23.23 H new ATOM 0 HA VAL A 18 2.365 5.597 9.258 1.00 10.20 H new ATOM 0 HB VAL A 18 2.254 7.491 7.714 1.00 64.33 H new ATOM 0 HG11 VAL A 18 0.115 8.207 6.671 1.00 22.11 H new ATOM 0 HG12 VAL A 18 0.692 6.645 6.040 1.00 22.11 H new ATOM 0 HG13 VAL A 18 -0.640 6.692 7.220 1.00 22.11 H new ATOM 0 HG21 VAL A 18 0.654 8.938 8.954 1.00 34.22 H new ATOM 0 HG22 VAL A 18 -0.061 7.487 9.696 1.00 34.22 H new ATOM 0 HG23 VAL A 18 1.631 7.920 10.038 1.00 34.22 H new ATOM 228 N GLN A 19 -0.165 3.903 8.228 1.00 73.42 N ATOM 229 CA GLN A 19 -1.472 3.273 8.458 1.00 53.30 C ATOM 230 C GLN A 19 -1.467 1.778 8.058 1.00 53.02 C ATOM 231 O GLN A 19 -2.469 1.089 8.259 1.00 65.13 O ATOM 232 CB GLN A 19 -2.530 4.081 7.654 1.00 44.40 C ATOM 233 CG GLN A 19 -2.216 4.202 6.154 1.00 61.34 C ATOM 234 CD GLN A 19 -3.161 5.111 5.375 1.00 71.00 C ATOM 235 OE1 GLN A 19 -4.346 5.220 5.681 1.00 63.50 O ATOM 236 NE2 GLN A 19 -2.632 5.776 4.367 1.00 1.24 N ATOM 0 H GLN A 19 0.326 3.533 7.414 1.00 73.42 H new ATOM 0 HA GLN A 19 -1.714 3.293 9.521 1.00 53.30 H new ATOM 0 HB2 GLN A 19 -3.503 3.605 7.774 1.00 44.40 H new ATOM 0 HB3 GLN A 19 -2.609 5.081 8.080 1.00 44.40 H new ATOM 0 HG2 GLN A 19 -1.198 4.575 6.039 1.00 61.34 H new ATOM 0 HG3 GLN A 19 -2.243 3.207 5.710 1.00 61.34 H new ATOM 0 HE21 GLN A 19 -1.644 5.660 4.142 1.00 1.24 H new ATOM 0 HE22 GLN A 19 -3.211 6.406 3.812 1.00 1.24 H new ATOM 245 N CYS A 20 -0.335 1.279 7.497 1.00 61.11 N ATOM 246 CA CYS A 20 -0.196 -0.118 7.035 1.00 22.00 C ATOM 247 C CYS A 20 1.251 -0.590 7.293 1.00 1.14 C ATOM 248 O CYS A 20 2.161 0.235 7.433 1.00 54.34 O ATOM 249 CB CYS A 20 -0.567 -0.232 5.519 1.00 5.13 C ATOM 250 SG CYS A 20 -1.760 1.045 4.939 1.00 22.30 S ATOM 0 H CYS A 20 0.506 1.839 7.354 1.00 61.11 H new ATOM 0 HA CYS A 20 -0.882 -0.759 7.588 1.00 22.00 H new ATOM 0 HB2 CYS A 20 0.345 -0.158 4.926 1.00 5.13 H new ATOM 0 HB3 CYS A 20 -0.989 -1.220 5.333 1.00 5.13 H new ATOM 255 N ALA A 21 1.453 -1.916 7.370 1.00 20.44 N ATOM 256 CA ALA A 21 2.779 -2.514 7.598 1.00 20.23 C ATOM 257 C ALA A 21 3.607 -2.531 6.285 1.00 34.33 C ATOM 258 O ALA A 21 3.019 -2.576 5.205 1.00 41.11 O ATOM 259 CB ALA A 21 2.618 -3.941 8.161 1.00 51.21 C ATOM 0 H ALA A 21 0.704 -2.602 7.276 1.00 20.44 H new ATOM 0 HA ALA A 21 3.319 -1.908 8.325 1.00 20.23 H new ATOM 0 HB1 ALA A 21 3.602 -4.379 8.328 1.00 51.21 H new ATOM 0 HB2 ALA A 21 2.074 -3.901 9.105 1.00 51.21 H new ATOM 0 HB3 ALA A 21 2.064 -4.553 7.449 1.00 51.21 H new ATOM 265 N PRO A 22 4.983 -2.473 6.361 1.00 44.33 N ATOM 266 CA PRO A 22 5.890 -2.649 5.187 1.00 13.11 C ATOM 267 C PRO A 22 5.623 -3.942 4.402 1.00 10.52 C ATOM 268 O PRO A 22 5.842 -3.977 3.199 1.00 11.03 O ATOM 269 CB PRO A 22 7.321 -2.655 5.818 1.00 24.31 C ATOM 270 CG PRO A 22 7.100 -2.816 7.295 1.00 41.42 C ATOM 271 CD PRO A 22 5.769 -2.162 7.578 1.00 34.14 C ATOM 0 HA PRO A 22 5.744 -1.859 4.451 1.00 13.11 H new ATOM 0 HB2 PRO A 22 7.924 -3.471 5.419 1.00 24.31 H new ATOM 0 HB3 PRO A 22 7.852 -1.729 5.598 1.00 24.31 H new ATOM 0 HG2 PRO A 22 7.088 -3.869 7.577 1.00 41.42 H new ATOM 0 HG3 PRO A 22 7.899 -2.342 7.865 1.00 41.42 H new ATOM 0 HD2 PRO A 22 5.302 -2.568 8.475 1.00 34.14 H new ATOM 0 HD3 PRO A 22 5.871 -1.087 7.730 1.00 34.14 H new ATOM 279 N SER A 23 5.151 -4.992 5.098 1.00 42.52 N ATOM 280 CA SER A 23 4.768 -6.263 4.465 1.00 23.50 C ATOM 281 C SER A 23 3.578 -6.058 3.499 1.00 31.24 C ATOM 282 O SER A 23 3.522 -6.671 2.423 1.00 72.53 O ATOM 283 CB SER A 23 4.400 -7.289 5.553 1.00 51.32 C ATOM 284 OG SER A 23 5.440 -7.408 6.509 1.00 74.42 O ATOM 0 H SER A 23 5.025 -4.982 6.110 1.00 42.52 H new ATOM 0 HA SER A 23 5.613 -6.636 3.886 1.00 23.50 H new ATOM 0 HB2 SER A 23 3.478 -6.985 6.049 1.00 51.32 H new ATOM 0 HB3 SER A 23 4.210 -8.259 5.094 1.00 51.32 H new ATOM 0 HG SER A 23 5.184 -8.063 7.191 1.00 74.42 H new ATOM 290 N ILE A 24 2.648 -5.161 3.894 1.00 34.01 N ATOM 291 CA ILE A 24 1.423 -4.875 3.128 1.00 41.23 C ATOM 292 C ILE A 24 1.766 -3.942 1.955 1.00 21.22 C ATOM 293 O ILE A 24 1.384 -4.195 0.813 1.00 74.33 O ATOM 294 CB ILE A 24 0.327 -4.179 4.022 1.00 30.12 C ATOM 295 CG1 ILE A 24 0.214 -4.830 5.425 1.00 14.13 C ATOM 296 CG2 ILE A 24 -1.044 -4.190 3.328 1.00 31.44 C ATOM 297 CD1 ILE A 24 -0.253 -6.288 5.459 1.00 61.14 C ATOM 0 H ILE A 24 2.729 -4.617 4.753 1.00 34.01 H new ATOM 0 HA ILE A 24 1.024 -5.823 2.768 1.00 41.23 H new ATOM 0 HB ILE A 24 0.648 -3.146 4.158 1.00 30.12 H new ATOM 0 HG12 ILE A 24 1.189 -4.771 5.909 1.00 14.13 H new ATOM 0 HG13 ILE A 24 -0.476 -4.235 6.024 1.00 14.13 H new ATOM 0 HG21 ILE A 24 -1.780 -3.703 3.968 1.00 31.44 H new ATOM 0 HG22 ILE A 24 -0.977 -3.655 2.381 1.00 31.44 H new ATOM 0 HG23 ILE A 24 -1.349 -5.220 3.142 1.00 31.44 H new ATOM 0 HD11 ILE A 24 -0.293 -6.633 6.492 1.00 61.14 H new ATOM 0 HD12 ILE A 24 -1.245 -6.363 5.013 1.00 61.14 H new ATOM 0 HD13 ILE A 24 0.446 -6.907 4.896 1.00 61.14 H new ATOM 309 N CYS A 25 2.509 -2.868 2.285 1.00 10.10 N ATOM 310 CA CYS A 25 2.924 -1.819 1.337 1.00 42.14 C ATOM 311 C CYS A 25 3.806 -2.392 0.223 1.00 13.10 C ATOM 312 O CYS A 25 3.721 -1.955 -0.916 1.00 75.51 O ATOM 313 CB CYS A 25 3.678 -0.716 2.097 1.00 62.44 C ATOM 314 SG CYS A 25 2.761 -0.073 3.534 1.00 54.34 S ATOM 0 H CYS A 25 2.843 -2.703 3.235 1.00 10.10 H new ATOM 0 HA CYS A 25 2.032 -1.400 0.870 1.00 42.14 H new ATOM 0 HB2 CYS A 25 4.638 -1.108 2.433 1.00 62.44 H new ATOM 0 HB3 CYS A 25 3.891 0.106 1.413 1.00 62.44 H new ATOM 319 N ALA A 26 4.648 -3.381 0.579 1.00 50.25 N ATOM 320 CA ALA A 26 5.463 -4.134 -0.397 1.00 63.13 C ATOM 321 C ALA A 26 4.583 -4.891 -1.403 1.00 64.33 C ATOM 322 O ALA A 26 4.975 -5.068 -2.554 1.00 5.14 O ATOM 323 CB ALA A 26 6.411 -5.099 0.328 1.00 24.25 C ATOM 0 H ALA A 26 4.783 -3.680 1.545 1.00 50.25 H new ATOM 0 HA ALA A 26 6.059 -3.415 -0.959 1.00 63.13 H new ATOM 0 HB1 ALA A 26 7.004 -5.646 -0.405 1.00 24.25 H new ATOM 0 HB2 ALA A 26 7.074 -4.534 0.983 1.00 24.25 H new ATOM 0 HB3 ALA A 26 5.829 -5.803 0.922 1.00 24.25 H new ATOM 329 N GLY A 27 3.383 -5.299 -0.952 1.00 43.11 N ATOM 330 CA GLY A 27 2.429 -6.037 -1.788 1.00 63.32 C ATOM 331 C GLY A 27 1.759 -5.138 -2.824 1.00 74.13 C ATOM 332 O GLY A 27 1.561 -5.537 -3.980 1.00 44.34 O ATOM 0 H GLY A 27 3.052 -5.126 -0.003 1.00 43.11 H new ATOM 0 HA2 GLY A 27 2.946 -6.851 -2.295 1.00 63.32 H new ATOM 0 HA3 GLY A 27 1.667 -6.490 -1.154 1.00 63.32 H new ATOM 336 N TRP A 28 1.441 -3.902 -2.404 1.00 2.23 N ATOM 337 CA TRP A 28 0.792 -2.897 -3.269 1.00 34.21 C ATOM 338 C TRP A 28 1.802 -2.293 -4.258 1.00 3.25 C ATOM 339 O TRP A 28 1.542 -2.232 -5.463 1.00 3.21 O ATOM 340 CB TRP A 28 0.144 -1.780 -2.409 1.00 51.43 C ATOM 341 CG TRP A 28 -0.872 -2.294 -1.410 1.00 14.04 C ATOM 342 CD1 TRP A 28 -0.823 -2.166 -0.051 1.00 24.31 C ATOM 343 CD2 TRP A 28 -2.069 -3.044 -1.696 1.00 51.13 C ATOM 344 NE1 TRP A 28 -1.917 -2.762 0.518 1.00 70.35 N ATOM 345 CE2 TRP A 28 -2.690 -3.313 -0.465 1.00 74.22 C ATOM 346 CE3 TRP A 28 -2.679 -3.503 -2.874 1.00 75.14 C ATOM 347 CZ2 TRP A 28 -3.880 -4.024 -0.374 1.00 60.53 C ATOM 348 CZ3 TRP A 28 -3.858 -4.217 -2.780 1.00 5.42 C ATOM 349 CH2 TRP A 28 -4.450 -4.470 -1.537 1.00 54.24 C ATOM 0 H TRP A 28 1.625 -3.570 -1.457 1.00 2.23 H new ATOM 0 HA TRP A 28 0.010 -3.395 -3.842 1.00 34.21 H new ATOM 0 HB2 TRP A 28 0.928 -1.245 -1.874 1.00 51.43 H new ATOM 0 HB3 TRP A 28 -0.340 -1.060 -3.069 1.00 51.43 H new ATOM 0 HD1 TRP A 28 -0.036 -1.667 0.495 1.00 24.31 H new ATOM 0 HE1 TRP A 28 -2.122 -2.790 1.517 1.00 70.35 H new ATOM 0 HE3 TRP A 28 -2.234 -3.301 -3.837 1.00 75.14 H new ATOM 0 HZ2 TRP A 28 -4.341 -4.219 0.583 1.00 60.53 H new ATOM 0 HZ3 TRP A 28 -4.330 -4.585 -3.679 1.00 5.42 H new ATOM 0 HH2 TRP A 28 -5.374 -5.028 -1.494 1.00 54.24 H new ATOM 360 N CYS A 29 2.955 -1.862 -3.717 1.00 33.53 N ATOM 361 CA CYS A 29 4.006 -1.177 -4.488 1.00 73.50 C ATOM 362 C CYS A 29 4.713 -2.135 -5.463 1.00 0.22 C ATOM 363 O CYS A 29 4.640 -1.952 -6.682 1.00 65.21 O ATOM 364 CB CYS A 29 5.030 -0.540 -3.523 1.00 53.32 C ATOM 365 SG CYS A 29 4.304 0.678 -2.376 1.00 21.34 S ATOM 0 H CYS A 29 3.184 -1.980 -2.730 1.00 33.53 H new ATOM 0 HA CYS A 29 3.533 -0.396 -5.083 1.00 73.50 H new ATOM 0 HB2 CYS A 29 5.509 -1.330 -2.944 1.00 53.32 H new ATOM 0 HB3 CYS A 29 5.812 -0.054 -4.107 1.00 53.32 H new ATOM 370 N GLY A 30 5.368 -3.178 -4.914 1.00 22.43 N ATOM 371 CA GLY A 30 6.252 -4.048 -5.706 1.00 63.32 C ATOM 372 C GLY A 30 5.729 -5.471 -5.893 1.00 24.33 C ATOM 373 O GLY A 30 6.286 -6.232 -6.688 1.00 2.23 O ATOM 0 H GLY A 30 5.300 -3.435 -3.929 1.00 22.43 H new ATOM 0 HA2 GLY A 30 6.403 -3.597 -6.687 1.00 63.32 H new ATOM 0 HA3 GLY A 30 7.228 -4.092 -5.222 1.00 63.32 H new ATOM 377 N GLY A 31 4.657 -5.829 -5.167 1.00 54.14 N ATOM 378 CA GLY A 31 4.128 -7.201 -5.171 1.00 21.15 C ATOM 379 C GLY A 31 3.365 -7.541 -6.445 1.00 32.13 C ATOM 380 O GLY A 31 3.473 -8.657 -6.967 1.00 73.43 O ATOM 0 H GLY A 31 4.139 -5.185 -4.569 1.00 54.14 H new ATOM 0 HA2 GLY A 31 4.953 -7.903 -5.050 1.00 21.15 H new ATOM 0 HA3 GLY A 31 3.469 -7.333 -4.313 1.00 21.15 H new ATOM 384 N SER A 32 2.588 -6.568 -6.938 1.00 50.55 N ATOM 385 CA SER A 32 1.807 -6.694 -8.175 1.00 33.33 C ATOM 386 C SER A 32 1.712 -5.313 -8.863 1.00 32.24 C ATOM 387 O SER A 32 2.198 -5.160 -10.004 1.00 44.12 O ATOM 388 CB SER A 32 0.406 -7.280 -7.859 1.00 15.11 C ATOM 389 OG SER A 32 -0.199 -6.645 -6.732 1.00 74.41 O ATOM 390 OXT SER A 32 1.202 -4.362 -8.227 1.00 37.45 O ATOM 0 H SER A 32 2.483 -5.661 -6.484 1.00 50.55 H new ATOM 0 HA SER A 32 2.301 -7.381 -8.862 1.00 33.33 H new ATOM 0 HB2 SER A 32 -0.240 -7.165 -8.730 1.00 15.11 H new ATOM 0 HB3 SER A 32 0.495 -8.349 -7.668 1.00 15.11 H new ATOM 0 HG SER A 32 -0.014 -5.683 -6.760 1.00 74.41 H new TER 396 SER A 32