USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 20 THR OG1 : rot -80:sc= 0.467 USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.102 (180deg=-0.102) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 16 THR OG1 : rot 94:sc= 1.26 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.72! K(o=-1.7!,f=-0.015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.978 -4.294 -2.831 1.00 73.53 N ATOM 2 CA GLY A 1 5.603 -5.503 -2.227 1.00 14.40 C ATOM 3 C GLY A 1 5.825 -5.461 -0.746 1.00 12.21 C ATOM 4 O GLY A 1 5.342 -6.317 -0.022 1.00 62.22 O ATOM 0 H2 GLY A 1 5.813 -4.352 -3.856 1.00 73.53 H new ATOM 0 HA2 GLY A 1 4.552 -5.705 -2.434 1.00 14.40 H new ATOM 0 HA3 GLY A 1 6.177 -6.322 -2.660 1.00 14.40 H new ATOM 8 N LEU A 2 6.502 -4.421 -0.274 1.00 21.25 N ATOM 9 CA LEU A 2 6.843 -4.351 1.147 1.00 23.03 C ATOM 10 C LEU A 2 6.022 -3.275 1.840 1.00 60.03 C ATOM 11 O LEU A 2 6.162 -2.099 1.533 1.00 22.33 O ATOM 12 CB LEU A 2 8.341 -4.062 1.317 1.00 51.35 C ATOM 13 CG LEU A 2 8.882 -4.008 2.746 1.00 24.32 C ATOM 14 CD1 LEU A 2 8.732 -5.350 3.444 1.00 35.21 C ATOM 15 CD2 LEU A 2 10.333 -3.565 2.744 1.00 1.11 C ATOM 0 H LEU A 2 6.820 -3.631 -0.836 1.00 21.25 H new ATOM 0 HA LEU A 2 6.613 -5.313 1.606 1.00 23.03 H new ATOM 0 HB2 LEU A 2 8.897 -4.826 0.774 1.00 51.35 H new ATOM 0 HB3 LEU A 2 8.558 -3.108 0.837 1.00 51.35 H new ATOM 0 HG LEU A 2 8.294 -3.278 3.302 1.00 24.32 H new ATOM 0 HD11 LEU A 2 9.126 -5.279 4.458 1.00 35.21 H new ATOM 0 HD12 LEU A 2 7.678 -5.624 3.483 1.00 35.21 H new ATOM 0 HD13 LEU A 2 9.285 -6.111 2.893 1.00 35.21 H new ATOM 0 HD21 LEU A 2 10.705 -3.531 3.768 1.00 1.11 H new ATOM 0 HD22 LEU A 2 10.928 -4.271 2.165 1.00 1.11 H new ATOM 0 HD23 LEU A 2 10.410 -2.574 2.297 1.00 1.11 H new ATOM 27 N PRO A 3 5.129 -3.629 2.748 1.00 60.20 N ATOM 28 CA PRO A 3 4.337 -2.647 3.450 1.00 53.30 C ATOM 29 C PRO A 3 5.143 -1.878 4.494 1.00 24.13 C ATOM 30 O PRO A 3 5.155 -2.229 5.677 1.00 24.04 O ATOM 31 CB PRO A 3 3.216 -3.442 4.120 1.00 41.53 C ATOM 32 CG PRO A 3 3.384 -4.862 3.664 1.00 73.23 C ATOM 33 CD PRO A 3 4.796 -4.998 3.170 1.00 41.43 C ATOM 0 HA PRO A 3 3.964 -1.891 2.759 1.00 53.30 H new ATOM 0 HB2 PRO A 3 3.283 -3.371 5.206 1.00 41.53 H new ATOM 0 HB3 PRO A 3 2.238 -3.054 3.834 1.00 41.53 H new ATOM 0 HG2 PRO A 3 3.193 -5.556 4.483 1.00 73.23 H new ATOM 0 HG3 PRO A 3 2.673 -5.100 2.872 1.00 73.23 H new ATOM 0 HD2 PRO A 3 5.466 -5.354 3.953 1.00 41.43 H new ATOM 0 HD3 PRO A 3 4.869 -5.705 2.343 1.00 41.43 H new ATOM 41 N VAL A 4 5.882 -0.880 4.045 1.00 54.13 N ATOM 42 CA VAL A 4 6.620 -0.022 4.976 1.00 74.30 C ATOM 43 C VAL A 4 6.283 1.419 4.719 1.00 74.24 C ATOM 44 O VAL A 4 7.025 2.339 5.060 1.00 53.54 O ATOM 45 CB VAL A 4 8.169 -0.257 4.989 1.00 74.21 C ATOM 46 CG1 VAL A 4 8.508 -1.615 5.582 1.00 21.51 C ATOM 47 CG2 VAL A 4 8.776 -0.119 3.609 1.00 43.12 C ATOM 0 H VAL A 4 5.992 -0.640 3.060 1.00 54.13 H new ATOM 0 HA VAL A 4 6.293 -0.303 5.977 1.00 74.30 H new ATOM 0 HB VAL A 4 8.603 0.519 5.619 1.00 74.21 H new ATOM 0 HG11 VAL A 4 9.589 -1.753 5.580 1.00 21.51 H new ATOM 0 HG12 VAL A 4 8.138 -1.668 6.606 1.00 21.51 H new ATOM 0 HG13 VAL A 4 8.040 -2.399 4.986 1.00 21.51 H new ATOM 0 HG21 VAL A 4 9.851 -0.290 3.666 1.00 43.12 H new ATOM 0 HG22 VAL A 4 8.327 -0.852 2.939 1.00 43.12 H new ATOM 0 HG23 VAL A 4 8.588 0.885 3.227 1.00 43.12 H new ATOM 57 N CYS A 5 5.118 1.613 4.141 1.00 41.25 N ATOM 58 CA CYS A 5 4.621 2.942 3.894 1.00 63.04 C ATOM 59 C CYS A 5 3.936 3.427 5.151 1.00 62.31 C ATOM 60 O CYS A 5 3.822 4.621 5.422 1.00 31.11 O ATOM 61 CB CYS A 5 3.636 2.924 2.745 1.00 22.20 C ATOM 62 SG CYS A 5 4.271 2.111 1.249 1.00 3.23 S ATOM 0 H CYS A 5 4.498 0.863 3.834 1.00 41.25 H new ATOM 0 HA CYS A 5 5.443 3.607 3.630 1.00 63.04 H new ATOM 0 HB2 CYS A 5 2.727 2.415 3.066 1.00 22.20 H new ATOM 0 HB3 CYS A 5 3.358 3.949 2.500 1.00 22.20 H new ATOM 67 N GLY A 6 3.446 2.457 5.888 1.00 13.34 N ATOM 68 CA GLY A 6 2.799 2.683 7.152 1.00 73.53 C ATOM 69 C GLY A 6 1.356 3.075 7.003 1.00 51.53 C ATOM 70 O GLY A 6 0.609 3.148 7.984 1.00 63.23 O ATOM 0 H GLY A 6 3.488 1.474 5.618 1.00 13.34 H new ATOM 0 HA2 GLY A 6 2.865 1.778 7.756 1.00 73.53 H new ATOM 0 HA3 GLY A 6 3.330 3.467 7.692 1.00 73.53 H new ATOM 74 N GLU A 7 0.963 3.302 5.785 1.00 51.34 N ATOM 75 CA GLU A 7 -0.372 3.740 5.481 1.00 14.44 C ATOM 76 C GLU A 7 -1.176 2.622 4.838 1.00 23.03 C ATOM 77 O GLU A 7 -0.668 1.493 4.627 1.00 20.04 O ATOM 78 CB GLU A 7 -0.333 4.942 4.541 1.00 41.33 C ATOM 79 CG GLU A 7 0.231 4.627 3.173 1.00 52.34 C ATOM 80 CD GLU A 7 0.227 5.816 2.258 1.00 21.54 C ATOM 81 OE1 GLU A 7 -0.791 6.063 1.617 1.00 43.11 O ATOM 82 OE2 GLU A 7 1.247 6.537 2.184 1.00 10.24 O ATOM 0 H GLU A 7 1.562 3.189 4.967 1.00 51.34 H new ATOM 0 HA GLU A 7 -0.853 4.026 6.417 1.00 14.44 H new ATOM 0 HB2 GLU A 7 -1.343 5.335 4.426 1.00 41.33 H new ATOM 0 HB3 GLU A 7 0.265 5.730 4.998 1.00 41.33 H new ATOM 0 HG2 GLU A 7 1.252 4.260 3.281 1.00 52.34 H new ATOM 0 HG3 GLU A 7 -0.350 3.824 2.721 1.00 52.34 H new ATOM 89 N THR A 8 -2.377 2.960 4.482 1.00 31.22 N ATOM 90 CA THR A 8 -3.315 2.079 3.880 1.00 3.21 C ATOM 91 C THR A 8 -3.979 2.793 2.716 1.00 72.34 C ATOM 92 O THR A 8 -3.905 4.029 2.608 1.00 63.42 O ATOM 93 CB THR A 8 -4.386 1.652 4.904 1.00 21.25 C ATOM 94 OG1 THR A 8 -4.785 2.790 5.690 1.00 61.34 O ATOM 95 CG2 THR A 8 -3.892 0.531 5.810 1.00 34.41 C ATOM 0 H THR A 8 -2.742 3.904 4.612 1.00 31.22 H new ATOM 0 HA THR A 8 -2.798 1.187 3.528 1.00 3.21 H new ATOM 0 HB THR A 8 -5.244 1.268 4.352 1.00 21.25 H new ATOM 0 HG1 THR A 8 -5.467 2.517 6.339 1.00 61.34 H new ATOM 0 HG21 THR A 8 -4.677 0.261 6.516 1.00 34.41 H new ATOM 0 HG22 THR A 8 -3.633 -0.338 5.205 1.00 34.41 H new ATOM 0 HG23 THR A 8 -3.012 0.867 6.358 1.00 34.41 H new ATOM 103 N CYS A 9 -4.616 2.053 1.874 1.00 35.23 N ATOM 104 CA CYS A 9 -5.282 2.593 0.736 1.00 61.01 C ATOM 105 C CYS A 9 -6.715 2.140 0.695 1.00 25.12 C ATOM 106 O CYS A 9 -7.043 1.217 0.010 1.00 10.20 O ATOM 107 CB CYS A 9 -4.561 2.189 -0.554 1.00 33.01 C ATOM 108 SG CYS A 9 -4.124 0.407 -0.632 1.00 35.11 S ATOM 0 H CYS A 9 -4.690 1.039 1.957 1.00 35.23 H new ATOM 0 HA CYS A 9 -5.265 3.680 0.817 1.00 61.01 H new ATOM 0 HB2 CYS A 9 -5.195 2.436 -1.406 1.00 33.01 H new ATOM 0 HB3 CYS A 9 -3.651 2.781 -0.651 1.00 33.01 H new ATOM 113 N VAL A 10 -7.571 2.768 1.457 1.00 74.24 N ATOM 114 CA VAL A 10 -8.975 2.384 1.431 1.00 54.01 C ATOM 115 C VAL A 10 -9.612 2.971 0.176 1.00 4.31 C ATOM 116 O VAL A 10 -10.553 2.421 -0.389 1.00 5.42 O ATOM 117 CB VAL A 10 -9.733 2.847 2.697 1.00 65.13 C ATOM 118 CG1 VAL A 10 -11.164 2.317 2.708 1.00 11.33 C ATOM 119 CG2 VAL A 10 -8.995 2.413 3.952 1.00 44.42 C ATOM 0 H VAL A 10 -7.338 3.531 2.092 1.00 74.24 H new ATOM 0 HA VAL A 10 -9.040 1.296 1.416 1.00 54.01 H new ATOM 0 HB VAL A 10 -9.778 3.936 2.680 1.00 65.13 H new ATOM 0 HG11 VAL A 10 -11.672 2.659 3.610 1.00 11.33 H new ATOM 0 HG12 VAL A 10 -11.695 2.686 1.831 1.00 11.33 H new ATOM 0 HG13 VAL A 10 -11.149 1.227 2.691 1.00 11.33 H new ATOM 0 HG21 VAL A 10 -9.545 2.748 4.832 1.00 44.42 H new ATOM 0 HG22 VAL A 10 -8.913 1.326 3.968 1.00 44.42 H new ATOM 0 HG23 VAL A 10 -7.998 2.853 3.958 1.00 44.42 H new ATOM 129 N GLY A 11 -9.037 4.059 -0.287 1.00 5.14 N ATOM 130 CA GLY A 11 -9.478 4.680 -1.507 1.00 63.04 C ATOM 131 C GLY A 11 -8.731 4.108 -2.691 1.00 74.04 C ATOM 132 O GLY A 11 -9.050 4.402 -3.840 1.00 64.35 O ATOM 0 H GLY A 11 -8.257 4.532 0.170 1.00 5.14 H new ATOM 0 HA2 GLY A 11 -10.549 4.524 -1.635 1.00 63.04 H new ATOM 0 HA3 GLY A 11 -9.317 5.757 -1.453 1.00 63.04 H new ATOM 136 N GLY A 12 -7.724 3.285 -2.404 1.00 14.44 N ATOM 137 CA GLY A 12 -6.970 2.627 -3.446 1.00 73.44 C ATOM 138 C GLY A 12 -5.816 3.461 -3.925 1.00 43.44 C ATOM 139 O GLY A 12 -5.173 3.138 -4.908 1.00 63.54 O ATOM 0 H GLY A 12 -7.419 3.064 -1.456 1.00 14.44 H new ATOM 0 HA2 GLY A 12 -6.597 1.673 -3.075 1.00 73.44 H new ATOM 0 HA3 GLY A 12 -7.630 2.406 -4.285 1.00 73.44 H new ATOM 143 N THR A 13 -5.535 4.514 -3.218 1.00 50.13 N ATOM 144 CA THR A 13 -4.512 5.424 -3.590 1.00 22.00 C ATOM 145 C THR A 13 -3.588 5.612 -2.401 1.00 10.15 C ATOM 146 O THR A 13 -4.040 5.927 -1.305 1.00 43.41 O ATOM 147 CB THR A 13 -5.142 6.774 -3.949 1.00 74.30 C ATOM 148 OG1 THR A 13 -6.282 6.556 -4.805 1.00 32.41 O ATOM 149 CG2 THR A 13 -4.145 7.664 -4.672 1.00 13.33 C ATOM 0 H THR A 13 -6.021 4.762 -2.356 1.00 50.13 H new ATOM 0 HA THR A 13 -3.959 5.040 -4.447 1.00 22.00 H new ATOM 0 HB THR A 13 -5.448 7.267 -3.026 1.00 74.30 H new ATOM 0 HG1 THR A 13 -6.688 7.418 -5.035 1.00 32.41 H new ATOM 0 HG21 THR A 13 -4.617 8.616 -4.916 1.00 13.33 H new ATOM 0 HG22 THR A 13 -3.282 7.841 -4.030 1.00 13.33 H new ATOM 0 HG23 THR A 13 -3.820 7.175 -5.590 1.00 13.33 H new ATOM 157 N CYS A 14 -2.351 5.361 -2.595 1.00 60.12 N ATOM 158 CA CYS A 14 -1.368 5.552 -1.550 1.00 73.43 C ATOM 159 C CYS A 14 -0.716 6.922 -1.709 1.00 44.42 C ATOM 160 O CYS A 14 -0.628 7.453 -2.828 1.00 33.34 O ATOM 161 CB CYS A 14 -0.335 4.435 -1.600 1.00 50.54 C ATOM 162 SG CYS A 14 -1.077 2.767 -1.551 1.00 11.14 S ATOM 0 H CYS A 14 -1.970 5.016 -3.476 1.00 60.12 H new ATOM 0 HA CYS A 14 -1.853 5.515 -0.574 1.00 73.43 H new ATOM 0 HB2 CYS A 14 0.256 4.536 -2.510 1.00 50.54 H new ATOM 0 HB3 CYS A 14 0.351 4.545 -0.760 1.00 50.54 H new ATOM 167 N ASN A 15 -0.307 7.503 -0.615 1.00 65.44 N ATOM 168 CA ASN A 15 0.282 8.829 -0.594 1.00 31.22 C ATOM 169 C ASN A 15 1.788 8.776 -0.759 1.00 42.33 C ATOM 170 O ASN A 15 2.345 9.457 -1.633 1.00 35.14 O ATOM 171 CB ASN A 15 -0.071 9.538 0.718 1.00 40.23 C ATOM 172 CG ASN A 15 0.498 10.943 0.806 1.00 14.22 C ATOM 173 OD1 ASN A 15 1.605 11.149 1.295 1.00 50.51 O ATOM 174 ND2 ASN A 15 -0.247 11.912 0.345 1.00 51.41 N ATOM 0 H ASN A 15 -0.371 7.068 0.305 1.00 65.44 H new ATOM 0 HA ASN A 15 -0.128 9.387 -1.436 1.00 31.22 H new ATOM 0 HB2 ASN A 15 -1.155 9.584 0.819 1.00 40.23 H new ATOM 0 HB3 ASN A 15 0.302 8.948 1.555 1.00 40.23 H new ATOM 0 HD21 ASN A 15 0.087 12.875 0.385 1.00 51.41 H new ATOM 0 HD22 ASN A 15 -1.162 11.706 -0.055 1.00 51.41 H new ATOM 181 N THR A 16 2.435 8.008 0.098 1.00 60.02 N ATOM 182 CA THR A 16 3.882 7.865 0.109 1.00 32.02 C ATOM 183 C THR A 16 4.465 7.512 -1.297 1.00 74.42 C ATOM 184 O THR A 16 4.110 6.469 -1.894 1.00 14.12 O ATOM 185 CB THR A 16 4.303 6.830 1.173 1.00 73.10 C ATOM 186 OG1 THR A 16 3.747 7.217 2.445 1.00 2.33 O ATOM 187 CG2 THR A 16 5.809 6.763 1.305 1.00 12.21 C ATOM 0 H THR A 16 1.965 7.458 0.817 1.00 60.02 H new ATOM 0 HA THR A 16 4.306 8.834 0.373 1.00 32.02 H new ATOM 0 HB THR A 16 3.935 5.851 0.866 1.00 73.10 H new ATOM 0 HG1 THR A 16 2.890 6.761 2.580 1.00 2.33 H new ATOM 0 HG21 THR A 16 6.075 6.025 2.062 1.00 12.21 H new ATOM 0 HG22 THR A 16 6.246 6.475 0.349 1.00 12.21 H new ATOM 0 HG23 THR A 16 6.192 7.740 1.600 1.00 12.21 H new ATOM 195 N PRO A 17 5.348 8.391 -1.843 1.00 5.24 N ATOM 196 CA PRO A 17 5.953 8.200 -3.158 1.00 62.44 C ATOM 197 C PRO A 17 6.755 6.916 -3.210 1.00 24.21 C ATOM 198 O PRO A 17 7.702 6.716 -2.426 1.00 52.20 O ATOM 199 CB PRO A 17 6.869 9.420 -3.339 1.00 4.15 C ATOM 200 CG PRO A 17 7.082 9.947 -1.967 1.00 53.13 C ATOM 201 CD PRO A 17 5.833 9.627 -1.202 1.00 70.22 C ATOM 0 HA PRO A 17 5.204 8.119 -3.946 1.00 62.44 H new ATOM 0 HB2 PRO A 17 7.813 9.139 -3.805 1.00 4.15 H new ATOM 0 HB3 PRO A 17 6.407 10.169 -3.982 1.00 4.15 H new ATOM 0 HG2 PRO A 17 7.953 9.485 -1.503 1.00 53.13 H new ATOM 0 HG3 PRO A 17 7.263 11.022 -1.986 1.00 53.13 H new ATOM 0 HD2 PRO A 17 6.038 9.476 -0.142 1.00 70.22 H new ATOM 0 HD3 PRO A 17 5.101 10.431 -1.274 1.00 70.22 H new ATOM 209 N GLY A 18 6.348 6.033 -4.076 1.00 52.43 N ATOM 210 CA GLY A 18 7.013 4.774 -4.203 1.00 60.21 C ATOM 211 C GLY A 18 6.195 3.661 -3.615 1.00 11.34 C ATOM 212 O GLY A 18 6.671 2.527 -3.483 1.00 42.35 O ATOM 0 H GLY A 18 5.556 6.165 -4.705 1.00 52.43 H new ATOM 0 HA2 GLY A 18 7.207 4.568 -5.256 1.00 60.21 H new ATOM 0 HA3 GLY A 18 7.981 4.820 -3.703 1.00 60.21 H new ATOM 216 N CYS A 19 4.991 3.984 -3.187 1.00 24.45 N ATOM 217 CA CYS A 19 4.101 2.969 -2.707 1.00 74.22 C ATOM 218 C CYS A 19 3.036 2.655 -3.728 1.00 64.30 C ATOM 219 O CYS A 19 2.755 3.447 -4.632 1.00 22.44 O ATOM 220 CB CYS A 19 3.453 3.345 -1.391 1.00 3.21 C ATOM 221 SG CYS A 19 4.631 3.642 -0.031 1.00 41.04 S ATOM 0 H CYS A 19 4.618 4.933 -3.165 1.00 24.45 H new ATOM 0 HA CYS A 19 4.709 2.081 -2.537 1.00 74.22 H new ATOM 0 HB2 CYS A 19 2.853 4.243 -1.539 1.00 3.21 H new ATOM 0 HB3 CYS A 19 2.769 2.549 -1.096 1.00 3.21 H new ATOM 226 N THR A 20 2.461 1.508 -3.575 1.00 13.32 N ATOM 227 CA THR A 20 1.446 1.001 -4.430 1.00 4.02 C ATOM 228 C THR A 20 0.383 0.290 -3.598 1.00 0.30 C ATOM 229 O THR A 20 0.702 -0.314 -2.548 1.00 1.22 O ATOM 230 CB THR A 20 2.063 -0.009 -5.401 1.00 24.54 C ATOM 231 OG1 THR A 20 3.013 -0.841 -4.693 1.00 75.44 O ATOM 232 CG2 THR A 20 2.724 0.663 -6.596 1.00 61.12 C ATOM 0 H THR A 20 2.699 0.872 -2.814 1.00 13.32 H new ATOM 0 HA THR A 20 0.994 1.826 -4.981 1.00 4.02 H new ATOM 0 HB THR A 20 1.257 -0.626 -5.797 1.00 24.54 H new ATOM 0 HG1 THR A 20 3.859 -0.358 -4.592 1.00 75.44 H new ATOM 0 HG21 THR A 20 3.146 -0.097 -7.254 1.00 61.12 H new ATOM 0 HG22 THR A 20 1.982 1.245 -7.143 1.00 61.12 H new ATOM 0 HG23 THR A 20 3.518 1.323 -6.249 1.00 61.12 H new ATOM 240 N CYS A 21 -0.847 0.367 -4.032 1.00 43.45 N ATOM 241 CA CYS A 21 -1.931 -0.321 -3.388 1.00 53.22 C ATOM 242 C CYS A 21 -2.086 -1.662 -4.080 1.00 61.12 C ATOM 243 O CYS A 21 -2.780 -1.781 -5.096 1.00 11.41 O ATOM 244 CB CYS A 21 -3.236 0.489 -3.493 1.00 20.53 C ATOM 245 SG CYS A 21 -4.615 -0.164 -2.511 1.00 22.14 S ATOM 0 H CYS A 21 -1.125 0.913 -4.848 1.00 43.45 H new ATOM 0 HA CYS A 21 -1.718 -0.453 -2.327 1.00 53.22 H new ATOM 0 HB2 CYS A 21 -3.038 1.514 -3.179 1.00 20.53 H new ATOM 0 HB3 CYS A 21 -3.540 0.529 -4.539 1.00 20.53 H new ATOM 250 N SER A 22 -1.350 -2.629 -3.615 1.00 72.54 N ATOM 251 CA SER A 22 -1.371 -3.933 -4.219 1.00 55.14 C ATOM 252 C SER A 22 -2.477 -4.764 -3.582 1.00 71.22 C ATOM 253 O SER A 22 -3.513 -5.016 -4.199 1.00 5.34 O ATOM 254 CB SER A 22 0.008 -4.606 -4.091 1.00 74.11 C ATOM 255 OG SER A 22 0.088 -5.810 -4.848 1.00 4.43 O ATOM 0 H SER A 22 -0.724 -2.540 -2.815 1.00 72.54 H new ATOM 0 HA SER A 22 -1.584 -3.846 -5.284 1.00 55.14 H new ATOM 0 HB2 SER A 22 0.781 -3.915 -4.427 1.00 74.11 H new ATOM 0 HB3 SER A 22 0.209 -4.824 -3.042 1.00 74.11 H new ATOM 0 HG SER A 22 0.979 -6.205 -4.741 1.00 4.43 H new ATOM 261 N TRP A 23 -2.293 -5.145 -2.344 1.00 44.14 N ATOM 262 CA TRP A 23 -3.308 -5.883 -1.654 1.00 51.51 C ATOM 263 C TRP A 23 -4.204 -4.904 -0.944 1.00 1.44 C ATOM 264 O TRP A 23 -3.937 -4.541 0.189 1.00 3.24 O ATOM 265 CB TRP A 23 -2.718 -6.881 -0.647 1.00 31.40 C ATOM 266 CG TRP A 23 -1.832 -7.933 -1.247 1.00 11.23 C ATOM 267 CD1 TRP A 23 -2.226 -9.004 -1.983 1.00 75.20 C ATOM 268 CD2 TRP A 23 -0.403 -8.034 -1.125 1.00 23.42 C ATOM 269 NE1 TRP A 23 -1.135 -9.754 -2.353 1.00 22.22 N ATOM 270 CE2 TRP A 23 -0.005 -9.183 -1.835 1.00 55.22 C ATOM 271 CE3 TRP A 23 0.578 -7.263 -0.493 1.00 13.43 C ATOM 272 CZ2 TRP A 23 1.326 -9.578 -1.930 1.00 1.21 C ATOM 273 CZ3 TRP A 23 1.901 -7.659 -0.586 1.00 62.24 C ATOM 274 CH2 TRP A 23 2.262 -8.806 -1.301 1.00 54.12 C ATOM 0 H TRP A 23 -1.452 -4.955 -1.799 1.00 44.14 H new ATOM 0 HA TRP A 23 -3.870 -6.466 -2.384 1.00 51.51 H new ATOM 0 HB2 TRP A 23 -2.147 -6.328 0.099 1.00 31.40 H new ATOM 0 HB3 TRP A 23 -3.537 -7.372 -0.122 1.00 31.40 H new ATOM 0 HD1 TRP A 23 -3.249 -9.234 -2.241 1.00 75.20 H new ATOM 0 HE1 TRP A 23 -1.163 -10.600 -2.922 1.00 22.22 H new ATOM 0 HE3 TRP A 23 0.308 -6.374 0.058 1.00 13.43 H new ATOM 0 HZ2 TRP A 23 1.609 -10.463 -2.481 1.00 1.21 H new ATOM 0 HZ3 TRP A 23 2.667 -7.073 -0.099 1.00 62.24 H new ATOM 0 HH2 TRP A 23 3.303 -9.088 -1.357 1.00 54.12 H new ATOM 285 N TRP A 24 -5.218 -4.423 -1.648 1.00 44.22 N ATOM 286 CA TRP A 24 -6.170 -3.448 -1.112 1.00 41.11 C ATOM 287 C TRP A 24 -6.781 -3.994 0.192 1.00 12.42 C ATOM 288 O TRP A 24 -7.140 -5.176 0.252 1.00 22.23 O ATOM 289 CB TRP A 24 -7.270 -3.167 -2.168 1.00 12.43 C ATOM 290 CG TRP A 24 -8.278 -2.129 -1.753 1.00 63.32 C ATOM 291 CD1 TRP A 24 -8.155 -0.781 -1.874 1.00 14.43 C ATOM 292 CD2 TRP A 24 -9.565 -2.363 -1.161 1.00 52.55 C ATOM 293 NE1 TRP A 24 -9.280 -0.157 -1.359 1.00 64.03 N ATOM 294 CE2 TRP A 24 -10.154 -1.107 -0.928 1.00 61.42 C ATOM 295 CE3 TRP A 24 -10.268 -3.510 -0.800 1.00 61.03 C ATOM 296 CZ2 TRP A 24 -11.411 -0.971 -0.351 1.00 42.33 C ATOM 297 CZ3 TRP A 24 -11.515 -3.372 -0.231 1.00 45.53 C ATOM 298 CH2 TRP A 24 -12.074 -2.112 -0.012 1.00 4.12 C ATOM 0 H TRP A 24 -5.409 -4.696 -2.612 1.00 44.22 H new ATOM 0 HA TRP A 24 -5.661 -2.511 -0.888 1.00 41.11 H new ATOM 0 HB2 TRP A 24 -6.794 -2.844 -3.094 1.00 12.43 H new ATOM 0 HB3 TRP A 24 -7.794 -4.098 -2.386 1.00 12.43 H new ATOM 0 HD1 TRP A 24 -7.307 -0.272 -2.307 1.00 14.43 H new ATOM 0 HE1 TRP A 24 -9.429 0.851 -1.311 1.00 64.03 H new ATOM 0 HE3 TRP A 24 -9.843 -4.489 -0.963 1.00 61.03 H new ATOM 0 HZ2 TRP A 24 -11.846 0.002 -0.178 1.00 42.33 H new ATOM 0 HZ3 TRP A 24 -12.070 -4.255 0.051 1.00 45.53 H new ATOM 0 HH2 TRP A 24 -13.054 -2.040 0.436 1.00 4.12 H new ATOM 309 N PRO A 25 -6.900 -3.180 1.256 1.00 43.43 N ATOM 310 CA PRO A 25 -6.542 -1.765 1.276 1.00 22.25 C ATOM 311 C PRO A 25 -5.188 -1.489 1.968 1.00 42.43 C ATOM 312 O PRO A 25 -5.035 -0.494 2.673 1.00 61.32 O ATOM 313 CB PRO A 25 -7.685 -1.197 2.130 1.00 2.31 C ATOM 314 CG PRO A 25 -8.087 -2.311 3.058 1.00 24.32 C ATOM 315 CD PRO A 25 -7.432 -3.578 2.550 1.00 33.12 C ATOM 0 HA PRO A 25 -6.428 -1.341 0.278 1.00 22.25 H new ATOM 0 HB2 PRO A 25 -7.359 -0.320 2.689 1.00 2.31 H new ATOM 0 HB3 PRO A 25 -8.523 -0.884 1.506 1.00 2.31 H new ATOM 0 HG2 PRO A 25 -7.768 -2.096 4.078 1.00 24.32 H new ATOM 0 HG3 PRO A 25 -9.171 -2.421 3.080 1.00 24.32 H new ATOM 0 HD2 PRO A 25 -6.645 -3.921 3.221 1.00 33.12 H new ATOM 0 HD3 PRO A 25 -8.150 -4.393 2.457 1.00 33.12 H new ATOM 323 N VAL A 26 -4.217 -2.330 1.742 1.00 44.30 N ATOM 324 CA VAL A 26 -2.906 -2.167 2.342 1.00 0.24 C ATOM 325 C VAL A 26 -1.901 -1.704 1.279 1.00 65.42 C ATOM 326 O VAL A 26 -1.810 -2.295 0.191 1.00 44.33 O ATOM 327 CB VAL A 26 -2.406 -3.503 2.979 1.00 31.41 C ATOM 328 CG1 VAL A 26 -1.055 -3.325 3.667 1.00 42.25 C ATOM 329 CG2 VAL A 26 -3.434 -4.059 3.961 1.00 23.02 C ATOM 0 H VAL A 26 -4.304 -3.148 1.139 1.00 44.30 H new ATOM 0 HA VAL A 26 -2.987 -1.417 3.129 1.00 0.24 H new ATOM 0 HB VAL A 26 -2.278 -4.221 2.169 1.00 31.41 H new ATOM 0 HG11 VAL A 26 -0.739 -4.275 4.099 1.00 42.25 H new ATOM 0 HG12 VAL A 26 -0.316 -2.994 2.937 1.00 42.25 H new ATOM 0 HG13 VAL A 26 -1.144 -2.579 4.457 1.00 42.25 H new ATOM 0 HG21 VAL A 26 -3.061 -4.989 4.390 1.00 23.02 H new ATOM 0 HG22 VAL A 26 -3.605 -3.335 4.757 1.00 23.02 H new ATOM 0 HG23 VAL A 26 -4.371 -4.251 3.438 1.00 23.02 H new ATOM 339 N CYS A 27 -1.150 -0.663 1.579 1.00 45.11 N ATOM 340 CA CYS A 27 -0.162 -0.196 0.661 1.00 23.23 C ATOM 341 C CYS A 27 1.135 -0.899 0.898 1.00 32.44 C ATOM 342 O CYS A 27 1.468 -1.305 2.025 1.00 44.04 O ATOM 343 CB CYS A 27 0.093 1.287 0.789 1.00 54.41 C ATOM 344 SG CYS A 27 -1.313 2.365 0.428 1.00 62.32 S ATOM 0 H CYS A 27 -1.213 -0.135 2.449 1.00 45.11 H new ATOM 0 HA CYS A 27 -0.550 -0.403 -0.336 1.00 23.23 H new ATOM 0 HB2 CYS A 27 0.431 1.491 1.805 1.00 54.41 H new ATOM 0 HB3 CYS A 27 0.912 1.554 0.121 1.00 54.41 H new ATOM 349 N THR A 28 1.866 -0.990 -0.132 1.00 64.03 N ATOM 350 CA THR A 28 3.131 -1.635 -0.155 1.00 21.43 C ATOM 351 C THR A 28 4.087 -0.756 -0.870 1.00 54.42 C ATOM 352 O THR A 28 3.670 0.222 -1.466 1.00 12.30 O ATOM 353 CB THR A 28 3.059 -2.968 -0.910 1.00 11.51 C ATOM 354 OG1 THR A 28 2.424 -2.790 -2.194 1.00 24.54 O ATOM 355 CG2 THR A 28 2.332 -4.016 -0.120 1.00 2.42 C ATOM 0 H THR A 28 1.596 -0.601 -1.035 1.00 64.03 H new ATOM 0 HA THR A 28 3.445 -1.826 0.871 1.00 21.43 H new ATOM 0 HB THR A 28 4.083 -3.311 -1.061 1.00 11.51 H new ATOM 0 HG1 THR A 28 2.388 -3.650 -2.663 1.00 24.54 H new ATOM 0 HG21 THR A 28 2.302 -4.945 -0.689 1.00 2.42 H new ATOM 0 HG22 THR A 28 2.850 -4.185 0.824 1.00 2.42 H new ATOM 0 HG23 THR A 28 1.314 -3.680 0.080 1.00 2.42 H new ATOM 363 N ARG A 29 5.332 -1.094 -0.836 1.00 54.31 N ATOM 364 CA ARG A 29 6.294 -0.380 -1.561 1.00 65.54 C ATOM 365 C ARG A 29 6.372 -0.980 -2.948 1.00 32.41 C ATOM 366 O ARG A 29 5.752 -0.482 -3.882 1.00 5.32 O ATOM 367 CB ARG A 29 7.632 -0.412 -0.824 1.00 32.22 C ATOM 368 CG ARG A 29 7.667 0.375 0.467 1.00 43.33 C ATOM 369 CD ARG A 29 7.555 1.872 0.238 1.00 63.42 C ATOM 370 NE ARG A 29 8.707 2.425 -0.482 1.00 24.04 N ATOM 371 CZ ARG A 29 8.797 3.681 -0.933 1.00 13.53 C ATOM 372 NH1 ARG A 29 7.775 4.513 -0.798 1.00 21.20 N ATOM 373 NH2 ARG A 29 9.903 4.095 -1.523 1.00 43.15 N ATOM 0 H ARG A 29 5.699 -1.879 -0.298 1.00 54.31 H new ATOM 0 HA ARG A 29 6.022 0.671 -1.656 1.00 65.54 H new ATOM 0 HB2 ARG A 29 7.886 -1.450 -0.607 1.00 32.22 H new ATOM 0 HB3 ARG A 29 8.405 -0.027 -1.488 1.00 32.22 H new ATOM 0 HG2 ARG A 29 6.851 0.047 1.111 1.00 43.33 H new ATOM 0 HG3 ARG A 29 8.596 0.160 0.995 1.00 43.33 H new ATOM 0 HD2 ARG A 29 6.646 2.082 -0.325 1.00 63.42 H new ATOM 0 HD3 ARG A 29 7.458 2.376 1.200 1.00 63.42 H new ATOM 0 HE ARG A 29 9.499 1.805 -0.652 1.00 24.04 H new ATOM 0 HH11 ARG A 29 6.916 4.197 -0.349 1.00 21.20 H new ATOM 0 HH12 ARG A 29 7.847 5.470 -1.143 1.00 21.20 H new ATOM 0 HH21 ARG A 29 10.691 3.457 -1.636 1.00 43.15 H new ATOM 0 HH22 ARG A 29 9.970 5.053 -1.866 1.00 43.15 H new ATOM 387 N ASN A 30 7.048 -2.075 -3.065 1.00 74.13 N ATOM 388 CA ASN A 30 7.135 -2.839 -4.269 1.00 41.24 C ATOM 389 C ASN A 30 6.835 -4.237 -3.864 1.00 71.54 C ATOM 390 O ASN A 30 7.280 -5.224 -4.446 1.00 52.32 O ATOM 391 CB ASN A 30 8.522 -2.717 -4.891 1.00 23.13 C ATOM 392 CG ASN A 30 8.726 -1.477 -5.773 1.00 3.33 C ATOM 393 OD1 ASN A 30 9.560 -1.481 -6.685 1.00 13.55 O ATOM 394 ND2 ASN A 30 7.942 -0.447 -5.568 1.00 54.14 N ATOM 0 H ASN A 30 7.577 -2.480 -2.293 1.00 74.13 H new ATOM 0 HA ASN A 30 6.439 -2.488 -5.031 1.00 41.24 H new ATOM 0 HB2 ASN A 30 9.263 -2.703 -4.092 1.00 23.13 H new ATOM 0 HB3 ASN A 30 8.716 -3.607 -5.490 1.00 23.13 H new ATOM 0 HD21 ASN A 30 8.013 0.375 -6.168 1.00 54.14 H new ATOM 0 HD22 ASN A 30 7.261 -0.467 -4.809 1.00 54.14 H new